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Sample records for configuration interaction treatment

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

    SciTech Connect

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

    2014-12-28

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

  3. Configuration interaction wave functions: A seniority number approach

    SciTech Connect

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

    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.

  4. Microscopic Approaches to Nuclear Structure: Configuration Interaction

    SciTech Connect

    Ormand, W E

    2007-09-21

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

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

    PubMed

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

    2013-08-15

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

  6. Configuration interaction with antisymmetrized geminal powers

    NASA Astrophysics Data System (ADS)

    Uemura, Wataru; Kasamatsu, Shusuke; Sugino, Osamu

    2015-06-01

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

  7. Modeling the IR Spectra of Acetaldehyde from a New Vibrational Configuration Interaction Method

    SciTech Connect

    Begue, Didier; Pouchan, Claude

    2007-12-26

    In this paper we present a new vibrational configuration interaction method known as a parallel vibrational multiple window configuration interaction P lowbar VMWCI which generates several VCI matrices and enables the variational treatment of medium size molecular systems. Application to acetaldehyde gives a new interpretation of the MIR experimental data.

  8. Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling.

    PubMed

    Holmes, Adam A; Tubman, Norm M; Umrigar, C J

    2016-08-01

    We introduce a new selected configuration interaction plus perturbation theory algorithm that is based on a deterministic analog of our recent efficient heat-bath sampling algorithm. This Heat-bath Configuration Interaction (HCI) algorithm makes use of two parameters that control the trade-off between speed and accuracy, one which controls the selection of determinants to add to a variational wave function and one which controls the selection of determinants used to compute the perturbative correction to the variational energy. We show that HCI provides an accurate treatment of both static and dynamic correlation by computing the potential energy curve of the multireference carbon dimer in the cc-pVDZ basis. We then demonstrate the speed and accuracy of HCI by recovering the full configuration interaction energy of both the carbon dimer in the cc-pVTZ basis and the strongly correlated chromium dimer in the Ahlrichs VDZ basis, correlating all electrons, to an accuracy of better than 1 mHa, in just a few minutes on a single core. These systems have full variational spaces of 3 × 10(14) and 2 × 10(22) determinants, respectively. PMID:27428771

  9. Configurating a supercomputer for an interactive scientific workload

    SciTech Connect

    Anderson, W.; Brice, R.; Alexander, W.

    1982-01-01

    A detailed, validated simulation model of an existing Cray-1 running under an interactive operating system was used to investigate configurations of a new supercomputer recently announced by the same vendor. The goal was to determine the optimum configuration for a known interactive scientific workload. Questions considered included how much main memory would be needed and whether to acquire an optional fast swapping device.

  10. Characterising a configuration interaction excited state using natural transition geminals

    NASA Astrophysics Data System (ADS)

    Coe, J. P.; Paterson, M. J.

    2014-03-01

    We introduce natural transition geminals as a means to qualitatively understand a transition where double excitations are important. The first two A1 singlet states of the CH cation are used as an initial example. We calculate these states with configuration interaction singles and state-averaged Monte Carlo configuration interaction (SA-MCCI). For each method, we compare the important natural transition geminals with the dominant natural transition orbitals. We then compare SA-MCCI and full configuration interaction with regards to the natural transition geminals using the beryllium atom. We compare using the natural transition geminals with analysing the important configurations in the CI expansion to give the dominant transition for the beryllium atom and the carbon dimer. Finally, we calculate the natural transition geminals for two electronic excitations of formamide.

  11. General purpose computer program for interacting supersonic configurations: Programmer's manual

    NASA Technical Reports Server (NTRS)

    Crill, W.; Dale, B.

    1977-01-01

    The program ISCON (Interacting Supersonic Configuration) is described. The program is in support of the problem to generate a numerical procedure for determining the unsteady dynamic forces on interacting wings and tails in supersonic flow. Subroutines are presented along with the complete FORTRAN source listing.

  12. Coupling interaction of electromagnetic wave in a groove doublet configuration.

    PubMed

    Ding, Lan; Liu, Jinsong; Wang, Dong; Wang, Kejia

    2010-09-27

    Based on the waveguide mode (WGM) method, coupling interaction of electromagnetic wave in a groove doublet configuration is studied. The formulation obtained by WGM method for a single groove [Prog. Electromagn. Res. 18, 1-17 (1998)] is extended to two grooves. By exploring the total scattered field of the configuration, coupling interaction ratios are defined to describe the interaction between grooves quantitatively. Since each groove in this groove doublet configuration is regarded as the basic unit, the effects of coupling interaction on the scattered fields of each groove can be investigated respectively. Numerical results show that an oscillatory behavior of coupling interaction is damped with increasing groove spacing. The incident and scattering angle dependence of coupling interaction is symmetrical when the two grooves are the same. For the case of two subwavelength grooves, the coupling interaction is not sensitive to the incident angle and scattering angle. Although the case of two grooves is discussed for simplicity, the formulation developed in this article can be generalized to arbitrary number of grooves. Moreover, our study offers a simple alternative to investigate and design metallic gratings, compact directional antennas, couplers, and other devices especially in low frequency regime such as THz and microwave domain. PMID:20941004

  13. Configuration interaction in symmetry-conserving covariant density functional theory

    NASA Astrophysics Data System (ADS)

    Zhao, P. W.; Ring, P.; Meng, J.

    2016-10-01

    A new method to calculate spectroscopic properties of deformed nuclei is proposed: configuration interaction on top of projected density functional theory (CI-PDFT). The general concept of this approach is discussed in the framework of covariant density functional theory and its validity is illustrated in an application to the yrast band of the nucleus 54Cr. It is found that the experimentally observed excitation energies for the yrast band in 54Cr can be well reproduced. In contrast to conventional shell-model calculations, there is no core and only a relatively small number of configurations is sufficient for a satisfying description. No new parameters are necessary, because the effective interaction is derived from an universal density functional given in the literature.

  14. Configuration and interactions of the polar head group in gangliosides

    PubMed Central

    Maggio, Bruno; Cumar, Federico A.; Caputto, Ranwel

    1980-01-01

    1. The interactions of gangliosides with Ca2+ and some polar-head-group requirements for establishment of particular interactions with phosphatidylcholine were studied in monolayers at the air/145mm-NaCl interface. 2. Ganglioside–Ca2+ interactions, as revealed by surface-potential measurements, depended on the position occupied by sialosyl residues in the oligosaccharide chain. The interactions with Ca2+ of the single sialosyl residue of monosialogangliosides occurred above 0.1mm-CaCl2, whereas the interaction of the cation with additional sialosyl groups in di- or tri-sialogangliosides depended on the carbohydrate residue to which the sialosyl moiety was attached. The sialosyl residue bound in sialosyl–sialosyl linkage interacted very little with Ca2+. The sialosyl residue attached to the terminal galactose of the neutral tetrasaccharide chain interacted with Ca2+ above 1μm-CaCl2. 3. Experiments with mixed monolayers containing dihexadecyl phosphate and hexadecyltrimethylammonium indicated that for the occurrence of interactions of polysialogangliosides with phosphatidylcholine characterized by reductions in molecular packing and surface potential both charged groups of the phospholipid and sialosyl residues with particular dipolar properties in the ganglioside are participating. 4. Possible configurations that can explain the behaviour in monolayers were inspected with space-filling molecular models. The position of the carboxylate group of sialosyl residues with respect to the interface and to the sialosyl molecular plane can explain the different orientation of the dipole-moment vector of this residue, which depends on the position to which it is linked in the oligosaccharide chain. Favoured interactions of polysialogangliosides with phosphatidylcholine may result from a configuration allowing a partial matching of two oppositely oriented electrical vectors contributed by the zwitterionic phosphocholine group and particular sialosyl groups. ImagesPLATE 1

  15. Analytic energy gradients for constrained DFT-configuration interaction

    SciTech Connect

    Kaduk, Benjamin; Tsuchimochi, Takashi; Van Voorhis, Troy

    2014-05-14

    The constrained density functional theory-configuration interaction (CDFT-CI) method has previously been used to calculate ground-state energies and barrier heights, and to describe electronic excited states, in particular conical intersections. However, the method has been limited to evaluating the electronic energy at just a single nuclear configuration, with the gradient of the energy being available only via finite difference. In this paper, we present analytic gradients of the CDFT-CI energy with respect to nuclear coordinates, which gives the potential for accurate geometry optimization and molecular dynamics on both the ground and excited electronic states, a realm which is currently quite challenging for electronic structure theory. We report the performance of CDFT-CI geometry optimization for representative reaction transition states as well as molecules in an excited state. The overall accuracy of CDFT-CI for computing barrier heights is essentially unchanged whether the energies are evaluated at geometries obtained from quadratic configuration-interaction singles and doubles (QCISD) or CDFT-CI, indicating that CDFT-CI produces very good reaction transition states. These results open up tantalizing possibilities for future work on excited states.

  16. Accelerating Full Configuration Interaction Calculations for Nuclear Structure

    SciTech Connect

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

    2008-04-14

    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 correspondingeigenvectors 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.

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

    PubMed

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

    2015-03-14

    We show that Full Configuration Interaction Quantum Monte Carlo (FCIQMC) is a Markov chain in its present form. We construct the Markov matrix of FCIQMC for a two determinant system and hence compute the stationary distribution. These solutions are used to quantify the dependence of the population dynamics on the parameters defining the Markov chain. Despite the simplicity of a system with only two determinants, it still reveals a population control bias inherent to the FCIQMC algorithm. We investigate the effect of simulation parameters on the population control bias for the neon atom and suggest simulation setups to, in general, minimise the bias. We show a reweight ing scheme to remove the bias caused by population control commonly used in diffusion Monte Carlo [Umrigar et al., J. Chem. Phys. 99, 2865 (1993)] is effective and recommend its use as a post processing step. PMID:25770522

  18. Explicitly correlated multireference configuration interaction: MRCI-F12

    NASA Astrophysics Data System (ADS)

    Shiozaki, Toru; Knizia, Gerald; Werner, Hans-Joachim

    2011-01-01

    An internally contracted multireference configuration interaction is developed which employs wave functions that explicitly depend on the electron-electron distance (MRCI-F12). This MRCI-F12 method has the same applicability as the MRCI method, while having much improved basis-set convergence with little extra computational cost. The F12b approximation is used to arrive at a computationally efficient implementation. The MRCI-F12 method is applied to the singlet-triplet separation of methylene, the dissociation energy of ozone, properties of diatomic molecules, and the reaction barrier and exothermicity of the F + H{}_2 reaction. These examples demonstrate that already with basis sets of moderate size the method provides near complete basis set MRCI accuracy, and hence quantitative agreement with the experimental data. As a side product, we have also implemented the explicitly correlated multireference averaged coupled pair functional method (MRACPF-F12).

  19. Explicitly correlated multireference configuration interaction: MRCI-F12.

    PubMed

    Shiozaki, Toru; Knizia, Gerald; Werner, Hans-Joachim

    2011-01-21

    An internally contracted multireference configuration interaction is developed which employs wave functions that explicitly depend on the electron-electron distance (MRCI-F12). This MRCI-F12 method has the same applicability as the MRCI method, while having much improved basis-set convergence with little extra computational cost. The F12b approximation is used to arrive at a computationally efficient implementation. The MRCI-F12 method is applied to the singlet-triplet separation of methylene, the dissociation energy of ozone, properties of diatomic molecules, and the reaction barrier and exothermicity of the F + H(2) reaction. These examples demonstrate that already with basis sets of moderate size the method provides near complete basis set MRCI accuracy, and hence quantitative agreement with the experimental data. As a side product, we have also implemented the explicitly correlated multireference averaged coupled pair functional method (MRACPF-F12). PMID:21261336

  20. Improved Full Configuration Interaction Monte Carlo for the Hubbard Model

    NASA Astrophysics Data System (ADS)

    Changlani, Hitesh; Holmes, Adam; Petruzielo, Frank; Chan, Garnet; Henley, C. L.; Umrigar, C. J.

    2012-02-01

    We consider the recently proposed full configuration interaction quantum Monte Carlo (FCI-QMC) method and its ``initiator'' extension, both of which promise to ameliorate the sign problem by utilizing the cancellation of positive and negative walkers in the Hilbert space of Slater determinants. While the method has been primarily used for quantum chemistry by A.Alavi and his co-workers [1,2], its application to lattice models in solid state physics has not been tested. We propose an improvement in the form of choosing a basis to make the wavefunction more localized in Fock space, which potentially also reduces the sign problem. We perform calculations on the 4x4 and 8x8 Hubbard models in real and momentum space and in a basis motivated by the reduced density matrix of a 2x2 real space patch obtained from the exact diagonalization of a larger system in which it is embedded. We discuss our results for a range of fillings and U/t and compare them with previous Auxiliary Field QMC and Fixed Node Green's Function Monte Carlo calculations. [4pt] [1] George Booth, Alex Thom, Ali Alavi, J Chem Phys, 131, 050106,(2009)[0pt] [2] D Cleland, GH Booth, Ali Alavi, J Chem Phys 132, 041103, (2010)

  1. A Multireference Configuration Interaction Study of the Photodynamics of Nitroethylene

    PubMed Central

    2014-01-01

    Extended multireference configuration interaction with singles and doubles (MR-CISD) calculations of nitroethylene (H2C=CHNO2) were carried out to investigate the photodynamical deactivation paths to the ground state. The ground (S0) and the first five valence excited electronic states (S1–S5) were investigated. In the first step, vertical excitations and potential energy curves for CH2 and NO2 torsions and CH2 out-of-plane bending starting from the ground state geometry were computed. Afterward, five conical intersections, one between each pair of adjacent states, were located. The vertical calculations mostly confirm the previous assignment of experimental spectrum and theoretical results using lower-level calculations. The conical intersections have as main features the torsion of the CH2 moiety, different distortions of the NO2 group and CC, CN, and NO bond stretchings. In these conical intersections, the NO2 group plays an important role, also seen in excited state investigations of other nitro molecules. Based on the conical intersections found, a photochemical nonradiative deactivation process after a π–π* excitation to the bright S5 state is proposed. In particular, the possibility of NO2 release in the ground state, an important property in nitro explosives, was found to be possible. PMID:25158277

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

    NASA Astrophysics Data System (ADS)

    Sundstrom, Eric J.; Head-Gordon, Martin

    2014-03-01

    We apply Non-orthogonal Configuration Interaction (NOCI) to molecular systems where multielectron excitations, in this case double excitations, play a substantial role: the linear polyenes and β-carotene. We demonstrate that NOCI when applied to systems with extended conjugation, provides a qualitatively correct wavefunction at a fraction of the cost of many other multireference treatments. We also present a new extension to this method allowing for purification of higher-order spin states by utilizing Generalized Hartree-Fock Slater determinants and the details for computing ⟨S2⟩ for the ground and excited states.

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

    SciTech Connect

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

    2006-05-15

    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{sup +}Cu and PsH bound states, and the e{sup +}-H scattering system were completed. The annihilation rates converge very slowly with angular momentum, and moreover the convergence with radial basis dimension appears to be slower for high angular momentum. A number of methods of completing the partial wave sum are compared; an approach based on a {delta}X{sub J}=a(J+(1/2)){sup -n}+b(J+(1/2)){sup -(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.

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

    NASA Astrophysics Data System (ADS)

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

    2005-11-01

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

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

    SciTech Connect

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

    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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-03-01

    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.

  7. Theoretical predictions of jet interaction effects for USB and OWB configurations

    NASA Technical Reports Server (NTRS)

    Lan, C. E.; Campbell, J. F.

    1976-01-01

    A wing jet interaction theory is presented for predicting the aerodynamic characteristics of upper surface blowing and over wing blowing configurations. For the latter configurations, a new jet entrainment theory is developed. Comparison of predicted results with some available data showed good agreement. Some applications of the theory are also presented.

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

    NASA Astrophysics Data System (ADS)

    Lötstedt, Erik; Kato, Tsuyoshi; Yamanouchi, Kaoru

    2016-04-01

    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.

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

    PubMed

    Lötstedt, Erik; Kato, Tsuyoshi; Yamanouchi, Kaoru

    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. PMID:27389213

  10. Variational study of λ and N atomic configurations interacting with an electromagnetic field of two modes

    NASA Astrophysics Data System (ADS)

    Cordero, S.; Castaños, O.; López-Peña, R.; Nahmad-Achar, E.

    2016-07-01

    A study of the λ and N atomic configurations under dipolar interaction with two modes of electromagnetic radiation is presented. The corresponding quantum phase diagrams are obtained by means of a variational procedure. Both configurations exhibit normal and collective (super-radiant) regimes. While the latter in the λ configuration divides itself into two subregions, corresponding to each of the modes, that in the N configuration may be divided into two or three subregions depending on whether the field modes divide the atomic system into two separate subsystems or not. Our variational procedure compares well with the exact quantum solution. The properties of the relevant field and matter observables are obtained.

  11. Full configuration-interaction study of the ionic-neutral curve crossing in LiF

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

    1988-01-01

    Full configuration-interaction (FCI) calculations are used to assess the relative ability of methods for truncating the n-particle expansion in describing the ionic-neutral curve crossing between the two lowest Sigma(+) states of LiF. While the FCI calculations yield a smooth dipole moment function, MRCI calculations based on CASSCF orbitals optimized for the lowest state at all r values yield a discontinuous dipole moment function. However, when the orbitals are optimized using a state-averaged CASSCF procedure, with equal weights for the ionic and neutral solutions, both the CASSCF and MRCI dipole moment functions are smooth and in reasonable agreement with the FCI. No single-reference-based method is found to work satisfactorily. Potential curves for the lowest two Sigma(+) states are determined in both the adiabatic and diabatic representations using a large atomic natural orbit Gaussian basis set and a state-averaged CASSCF/MRCI treatment of electron correlation.

  12. HORIZONTAL CONFIGURATION OF THE LASAGNA (TM) TREATMENT TECHNOLOGY USER GUIDE

    EPA Science Inventory

    This report is a user's guide that discusses the technology and operations unique to the installation and operation of the horizontal configuration of the Lasagna? integrated soil remediation technology. This technology, called Lasagna? because of the layers of electrodes and tr...

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

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  14. Tight-Binding Configuration Interaction (TBCI): A Noniterative Approach to Incorporating Electrostatics into Tight Binding.

    PubMed

    Iron, Mark A; Heyden, Andreas; Staszewska, Grażyna; Truhlar, Donald G

    2008-05-01

    We present a new electronic structure approximation called Tight Binding Configuration Interaction. It uses a tight-binding Hamiltonian to obtain orbitals that are used in a configuration interaction calculation that includes explicit charge interactions. This new method is better capable of predicting energies, ionization potentials, and fragmentation charges than the Wolfsberg-Helmholz Tight-Binding and Many-Body Tight-Binding models reported earlier (Staszewska, G.; Staszewski, P.; Schultz, N. E.; Truhlar, D. Phys. Rev. B 2005, 71, 045423). The method is illustrated for clusters and nanoparticles containing aluminum.

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

    NASA Astrophysics Data System (ADS)

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

    2012-06-01

    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/(mec)˜102ℏ/(mπc) of opposite charge, as well as a neutral crust at lower densities. Inside the core there is a Coulomb potential well of depth ˜mπc2/e. The constancy of the Klein potentials in the transition from the core to the crust, imposes the presence of an overcritical electric field ˜(Ec, the critical field being Ec=me2c3/(eℏ). The electron chemical potential and the density decrease, in the boundary interface, until values μecrust<μecore and ρ<ρ. 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=ρ˜4.3×1011 gcm separates neutron stars with and without inner crust. We present here the novel neutron star mass-radius for the especial case ρ=ρ and compare and contrast it with the one obtained from the traditional Tolman-Oppenheimer-Volkoff treatment.

  16. Simulations of Fe at 156 eV with configuration interaction and mixed UTA

    NASA Astrophysics Data System (ADS)

    Klapisch, M.; Busquet, M.

    2009-06-01

    Simulations of the transmission spectra measured by Bailey et al. (Phys. Rev. Lett. 99 (2007) 265002-265004), obtained with the newest version of the HULLAC, are presented. With this new version one can easily define which group of configurations will be computed to synthesize the spectrum. Moreover, one can now compute mixed UTA (MUTA). These modifications provide an extension of the older HULLAC codes. The aim of this work is to compare spectra with different ranges of configuration interactions and with different thresholds for treating separated lines in the MUTA model.

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

    SciTech Connect

    Harrison, R.J.; Stahlberg, E.A.

    1994-10-01

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

  18. A full-configuration interaction "nuclear orbital" method to study doped 3HeN clusters (N< or =4).

    PubMed

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

    2006-12-14

    An efficient full configuration interaction (FCI) treatment, based on the Jacobi-Davidson algorithm, is developed in order to study small doped (3)He(N) clusters. The state of each He atom in a given cluster is described by a set of wave-functions which by extention of the quantum-chemistry notation are caller here "nuclear orbitals". The FCI treatment is applied to the calculation of binding energies and helium natural orbitals of (3)He(N)...Br(2)(X) complexes. In agreement with our previous calculations using a Hartree-Fock approach [Phys. Rev. Lett. 93, 053401 (2004)], in which the He-He interaction is modified at small distances to account for short-range correlation effects, the lowest-energy states of each multiplet are found to be very close in energy. The natural orbital analysis, in turn, indicates the adequacy of the "nuclear orbital" approach in these systems.

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

    NASA Astrophysics Data System (ADS)

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

    2015-11-01

    The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets. The latter was carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons has been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. The final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV) and thus more reliable than the current experimental values of IP3 through IP6.

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

    SciTech Connect

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

    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}.

  1. Relativistic K-LL Auger spectra in the intermediate-coupling scheme with configuration interaction

    NASA Technical Reports Server (NTRS)

    Chen, M. H.; Crasemann, B.; Mark, H.

    1980-01-01

    Theoretical K-LL Auger spectra from relativistic Dirac-Hartree-Slater calculations in intermediate coupling with configuration interaction (ICWCI) are considered. Calculated transition rates for 25 elements with Z between 18 and 96, inclusive, are listed and compare well with experimental data. Relativistic effects are found to be important above Z equal to about 35, and ICWCI is necessary to describe the spectra for Z less than about 60.

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

    SciTech Connect

    Feller, David Peterson, Kirk A.; Davidson, Ernest R.

    2014-09-14

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

  3. An exploratory study of alternative configurations of governing boards of substance abuse treatment centers

    PubMed Central

    Blum, Terry C.; Roman, Paul M.

    2011-01-01

    Boards of directors are the ultimate governing authorities for most organizations providing substance abuse treatment. A governing board may establish policies, monitor and improve operations, and represent a treatment organization to the public. This paper explores alternative configurations of governing boards in a national sample of 500 substance abuse treatment centers. The study proceeds from the premise that boards may be configured with varying levels of engagement in five aspects of internal management and external connections in treatment center operating environments. Based on interviews with treatment center administrative directors, four clusters emerge, describing boards that are: (1) active and balanced across internal and external domains; (2) active boundary spanners concentrating primarily on external relationships; (3) focused primarily on internal organizational management; and (4) relatively inactive. In post hoc analysis, we found that placement in these clusters is associated with treatment center attributes such as rate of growth and financial results, use of evidence based practices and provision of integrated care. PMID:21489737

  4. Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states

    SciTech Connect

    Shu, Yinan; Levine, Benjamin G.; Hohenstein, Edward G.

    2015-01-14

    Multireference quantum chemical methods, such as the complete active space self-consistent field (CASSCF) method, have long been the state of the art for computing regions of potential energy surfaces (PESs) where complex, multiconfigurational wavefunctions are required, such as near conical intersections. Herein, we present a computationally efficient alternative to the widely used CASSCF method based on a complete active space configuration interaction (CASCI) expansion built from the state-averaged natural orbitals of configuration interaction singles calculations (CISNOs). This CISNO-CASCI approach is shown to predict vertical excitation energies of molecules with closed-shell ground states similar to those predicted by state averaged (SA)-CASSCF in many cases and to provide an excellent reference for a perturbative treatment of dynamic electron correlation. Absolute energies computed at the CISNO-CASCI level are found to be variationally superior, on average, to other CASCI methods. Unlike SA-CASSCF, CISNO-CASCI provides vertical excitation energies which are both size intensive and size consistent, thus suggesting that CISNO-CASCI would be preferable to SA-CASSCF for the study of systems with multiple excitable centers. The fact that SA-CASSCF and some other CASCI methods do not provide a size intensive/consistent description of excited states is attributed to changes in the orbitals that occur upon introduction of non-interacting subsystems. Finally, CISNO-CASCI is found to provide a suitable description of the PES surrounding a biradicaloid conical intersection in ethylene.

  5. Large-scale first principles configuration interaction calculations of optical absorption in aluminum clusters.

    PubMed

    Shinde, Ravindra; Shukla, Alok

    2014-10-14

    We report the linear optical absorption spectra of aluminum clusters Aln (n = 2-5) involving valence transitions, computed using the large-scale all-electron configuration interaction (CI) methodology. Several low-lying isomers of each cluster were considered, and their geometries were optimized at the coupled-cluster singles-doubles (CCSD) level of theory. With these optimized ground-state geometries, excited states of different clusters were computed using the multi-reference singles-doubles configuration-interaction (MRSDCI) approach, which includes electron correlation effects at a sophisticated level. These CI wave functions were used to compute the transition dipole matrix elements connecting the ground and various excited states of different clusters, and thus their photoabsorption spectra. The convergence of our results with respect to the basis sets, and the size of the CI expansion, was carefully examined. Our results were found to be significantly different as compared to those obtained using time-dependent density functional theory (TDDFT) [Deshpande et al. Phys. Rev. B: Condens. Matter Mater. Phys., 2003, 68, 035428]. When compared to the available experimental data for the isomers of Al2 and Al3, our results are in very good agreement as far as important peak positions are concerned. The contribution of configurations to many body wave functions of various excited states suggests that in most cases optical excitations involved are collective, and plasmonic in nature. PMID:25162600

  6. Particle-hole configuration interaction and many-body perturbation theory: Application to Hg+

    NASA Astrophysics Data System (ADS)

    Berengut, J. C.

    2016-07-01

    The combination of configuration interaction and many-body perturbation theory methods is extended to nonperturbatively include configurations with electron holes below the designated Fermi level, allowing us to treat systems where holes play an important role. For example, the method can treat valence-hole systems like Ir17 +, particle-hole excitations in noble gases, and difficult transitions such as the 6 s →5 d-16 s2 optical clock transition in Hg+. We take the latter system as our test case for the method and obtain very good accuracy (˜1 %) for the low-lying transition energies. The α dependence of these transitions is calculated and used to reinterpret the existing best laboratory limits on the time dependence of the fine-structure constant.

  7. Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: partition in zones.

    PubMed

    Chang, Cristian; Calzado, Carmen J; Ben Amor, Nadia; Sanchez Marin, Jose; Maynau, Daniel

    2012-09-14

    A new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system is divided into regions of unequal importance. The advantage of dealing with local orbitals, i.e., the possibility to neglect long range interaction is enhanced. Indeed, while in the zone of the molecule where the important phenomena occur, the interaction cut off may be as small as necessary to get relevant results, in the most part of the system it can be taken rather large, so that results of good quality may be obtained at a lower cost. The method is tested on several systems. In one of them, the definition of the various regions is not based on topological considerations, but on the nature, σ or π, of the localised orbitals, which puts in evidence the generality of the approach.

  8. A comparison of two methods for selecting vibrational configuration interaction spaces on a heptatomic system: ethylene oxide.

    PubMed

    Bégué, Didier; Gohaud, Neil; Pouchan, Claude; Cassam-Chenaï, Patrick; Liévin, Jacques

    2007-10-28

    Two recently developed methods for solving the molecular vibrational Schrodinger equation, namely, the parallel vibrational multiple window configuration interaction and the vibrational mean field configuration interaction, are presented and compared on the same potential energy surface of ethylene oxide, c-C(2)H(4)O. It is demonstrated on this heptatomic system with strong resonances that both approaches converge towards the same fundamental frequencies. This confirms their ability to tackle the vibrational problem of large molecules for which full configuration interaction calculations are not tractable. PMID:17979327

  9. A wing-jet interaction theory for USB configurations. [Upper Surface Blowing

    NASA Technical Reports Server (NTRS)

    Lan, C. E.; Campbell, J. F.

    1976-01-01

    The aerodynamic interaction between the wing and an inviscid upper-surface blowing (USB) thick jet with Mach number nonuniformity is treated within the framework of a linear inviscid subsonic compressible flow theory. A two-vortex-sheet model for the jet surface is used to represent the induced flowfields inside and outside the jet. Comparison of the predicted results with experimental data shows good agreement in lift, induced drag, and pitching moment. It is shown that the thin jet flap theory is inadequate for USB configurations with thick jet.

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

    SciTech Connect

    Nazé, C.; Verdebout, S.; Godefroid, M.

    2014-09-15

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

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

    NASA Astrophysics Data System (ADS)

    Momose, Takamasa; Yamaguchi, Makoto; Shida, Tadamasa

    1990-11-01

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

  12. Reducing CAS-SDCI space. Using selected spaces in configuration interaction calculations in an efficient way.

    PubMed

    Pitarch-Ruiz, José; Sánchez-Marín, José; Maynau, Daniel

    2002-09-01

    A new method is presented, which allows an important reduction of the size of some Configuration Interaction (CI) matrices. Starting from a Complete Active Space (CAS), the numerous configurations that have a small weight in the CAS wave function are eliminated. When excited configurations (e.g., singly and doubly excited) are added to the reference space, the resulting MR-SDCI space is reduced in the same proportion as compared with the full CAS-SDCI. A set of active orbitals is chosen, but some selection of the most relevant excitations is performed because not all the possible excitations act as SDCI generators. Thanks to a new addressing technique, the computational time is drastically reduced, because the new addressing of the selected active space is as efficient as the addressing of the CAS. The presentation of the method is followed by two test calculations on the N(2) and HCCH molecules. For the N(2) the FCI results are taken as a benchmark reference. The outer valence ionization potentials of HCCH are compared to the experimental values. Both examples allow to test the accuracy of the MR-SDCI compared to that of the corresponding CAS-SDCI, despite the noticeable reduction of the CI space. The algorithm is suitable for the dressing techniques that allow for the correction of the size-extensivity error. The corrected results are also shown and discussed. PMID:12116385

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

    SciTech Connect

    Yamamoto, Shigeyoshi; Tatewaki, Hiroshi

    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.

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

    PubMed Central

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

    2016-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Qi, Chong

    2016-09-01

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

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

    SciTech Connect

    Monine, Michael; Posner, Richard; Savage, Paul; Faeder, James; Hlavacek, William S

    2008-01-01

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

  17. The electronic mean-field configuration interaction method. I. Theory and integral formulas

    NASA Astrophysics Data System (ADS)

    Cassam-Chenaï, Patrick

    2006-05-01

    In this article, we introduce a new method for solving the electronic Schrödinger equation. This new method follows the same idea followed by the mean-field configuration interaction method already developed for molecular vibrations; i.e., groups of electronic degrees of freedom are contracted together in the mean field of the other degrees. If the same partition of electronic degrees of freedom is iterated, a self-consistent field method is obtained. Making coarser partitions (i.e., including more degrees in the same groups) and discarding the high energy states, the full configuration interaction limit can be approached. In contrast with the usual group function theory, no strong orthogonality condition is enforced. We have made use of a generalized version of the fundamental formula defining a Hopf algebra structure to derive Hamiltonian and overlap matrix element expressions which respect the group structure of the wave function as well as its fermionic symmetry. These expressions are amenable to a recursive computation.

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

    PubMed

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

    2015-09-14

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

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

    SciTech Connect

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

    2015-08-07

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

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

    SciTech Connect

    Coe, J. P.; Paterson, M. J.

    2014-09-28

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

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

    PubMed

    Coe, J P; Paterson, M J

    2014-09-28

    We propose using sum-over-states calculations with the compact wavefunctions of Monte Carlo configuration interaction to approach accurate values for higher-order dipole properties up to second hyperpolarizabilities in a controlled way. We apply the approach to small systems that can generally be compared with full configuration interaction (FCI) results. We consider hydrogen fluoride with a 6-31g basis and then look at results, including frequency dependent properties, in an aug-cc-pVDZ basis. We extend one calculation beyond FCI by using an aug-cc-pVTZ basis. The properties of an H4 molecule with multireference character are calculated in an aug-cc-pVDZ basis. We then investigate this method on a strongly multireference system with a larger FCI space by modelling the properties of carbon monoxide with a stretched geometry. The behavior of the approach with increasing basis size is considered by calculating results for the neon atom using aug-cc-pVDZ to aug-cc-pVQZ. We finally test if the unusual change in polarizability between the first two states of molecular oxygen can be reproduced by this method in a 6-31g basis. PMID:25273423

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

    DOE PAGES

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

    2015-11-12

    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 (CBS) limit using new all-electron correlation consistent basis sets. The latter were carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons have 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. As amore » result, the final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV), and thus more reliable than the current experimental values of IP3 through IP6.« less

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

    SciTech Connect

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

    2015-11-12

    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 (CBS) limit using new all-electron correlation consistent basis sets. The latter were carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons have 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. As a result, the final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV), and thus more reliable than the current experimental values of IP3 through IP6.

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

    PubMed

    Coe, J P; Paterson, M J

    2014-09-28

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

  5. Hearing shapes of few electrons quantum drums: A configuration-interaction study

    NASA Astrophysics Data System (ADS)

    Ţolea, F.; Ţolea, M.

    2015-02-01

    The - highly remarkable - existence of non-congruent yet vibrationally isospectral shapes has been first proved theoretically and then also tested experimentally - by using electromagnetic waves in cavities, vibrating smectic films or electrons in nanostructures. In this context, we address the question whether isospectrality holds if two or more electrons interact electrostatically, using the accurate configuration-interaction method, in a discrete representation of the Bilby and Hawk shapes. Isospectral pairs offer an unique possibility to test how identical sets of single-particle energies may combine differently in the few-electrons eigenmodes, due to different wave functions spatial distributions. Our results point towards the break down of isospectrality in the presence of interactions. Thus one should be able to "hear" the shapes of few electrons quantum drums. Interestingly however, for the analyzed two and three electrons cases, there exists an interaction strength (which can be tuned by changing the size of the shapes), for which the ground states energies of Bilby and Hawk coincide, but not the excited states as well. Wigner localization is studied and shown to occur at about the same size for both Bilby and Hawk shapes. Next, an exercise is proposed to use the two-electrons charge density of the Bilby and Hawk ground states in the phase extraction scheme as proposed by Moon et al. (2008). Results show that out-of-phase regions appear if the linear size of the shapes exceeds the Bohr radius as occupation of higher Slater determinants becomes significant.

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

    PubMed

    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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

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

    NASA Astrophysics Data System (ADS)

    Sibaev, Marat; Crittenden, Deborah L.

    2016-08-01

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

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

    NASA Astrophysics Data System (ADS)

    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)

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

    SciTech Connect

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

    2006-03-15

    The configuration-interaction (CI) method is applied to the calculation of the structures of a number of positron binding systems, including e{sup +}Be, e{sup +}Mg, e{sup +}Ca, and e{sup +}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{yields}{infinity} limit. The binding energies were 0.00317 hartree for e{sup +}Be, 0.0170 hartree for e{sup +}Mg, 0.0189 hartree for e{sup +}Ca, and 0.0131 hartree for e{sup +}Sr.

  12. Compound I in horseradish peroxidase enzyme: Magnetic state assessment by quadratric configuration interaction calculations

    NASA Astrophysics Data System (ADS)

    Zazza, Costantino; Sanna, Nico; Tatoli, Simone; Aschi, Massimiliano; Palma, Amedeo

    Quadratic configuration interaction procedure with single and double electronic excitations (QCISD) has been used, for the first time, to calculate the electronic structure of the Compound I (CpdI), which represents a key intermediate in the catalytic cycle of Horseradish Peroxidase (HRP) enzyme. The QCISD method is applied to lowest quasi-isoenergetic doublet and quartet spin multiplicity and results compared with density functional theory (DFT/B3LYP) data. This investigation shows that, at present, QCISD is more accurate than DFT-based approach in discriminating between the two lowest magnetic states of CpdI complex in HRP enzyme. Such a result opens the possibility of theoretically addressing the reaction mechanism leading to CpdI complex in HRP using a correlated wavefunction based approach.

  13. Hyperfine-structure studies of Nb ii: Experimental and relativistic configuration-interaction results

    NASA Astrophysics Data System (ADS)

    Young, L.; Hasegawa, S.; Kurtz, C.; Datta, Debasis; Beck, Donald R.

    1995-05-01

    We report an experimental and theoretical study of the hyperfine structure (hfs) in various metastable states in 93Nb ii. Hyperfine structures of five levels in Nb ii have been measured using a combination of the laser-rf double resonance and laser-induced fluorescence methods in a collinear laser-ion-beam geometry. Theoretically, for J=2, a multireference calculation of energies and hfs based on a relativistic configuration-interaction methodology of the lowest ten levels in the (4d+5s)4 manifold is reported. The average energy error is 450 cm-1. Many of the hyperfine constants show large changes from the Dirac-Fock values and the magnetic dipole constant has a 4% accuracy for the one J=2 level measured. We have also identified all the core-valence and core-core effects that dominate the energy differences and hfs.

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

    SciTech Connect

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

    2014-12-28

    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.

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

    SciTech Connect

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

    2015-10-07

    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.

  16. A self-consistent method for the generation of configuration interaction coefficients using variational Monte Carlo

    NASA Astrophysics Data System (ADS)

    Riley, Kevin E.; Anderson, James B.

    We have developed a new method for calculating configuration interaction coefficients for trial wavefunctions used in quantum Monte Carlo calculations of molecular structure. These numerical calculations can be carried out with optimized Jastrow functions included in the wavefunction. These calculations produce coefficients different from those obtained through methods using analytical integration without the Jastrow functions and lead to more accurate trial wavefunctions. We tested the method on the beryllium atom and found that the VMC energy obtained with improved coefficients (-14.6615 hartrees) was 0.9 millihartrees lower than the energy obtained using coefficients from analytical calculations (-14.6606 hartrees). This energy difference corresponds to about 1% of the correlation energy.

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

    PubMed

    Bukowski, Roman J

    2009-03-01

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

  18. A Doubles Correction to Electronic Excited States from Configuration Interaction in the Space of Single Substitutions

    NASA Technical Reports Server (NTRS)

    Head-Gordon, Martin; Rico, Rudolph J.; Lee, Timothy J.; Oumi, Manabu

    1994-01-01

    A perturbative correction to the method of configuration interaction with single substitutions (CIS) is presented. This CIS(D) correction approximately introduces the effect of double substitutions which are absent in CIS excited states. CIS(D) is a second-order perturbation expansion of the coupled-cluster excited state method, restricted to single and double substitutions, in a series in which CIS is zeroth order, and the first-order correction vanishes. CIS (D) excitation energies are size consistent and the calculational complexity scales with the fifth power of molecular size, akin to second-order Moller-Plesset theory for the ground state. Calculations on singlet excited states of ethylene, formaldehyde, acetaldehyde, butadiene and benzene show that CIS (D) is a uniform improvement over CIS. CIS(D) appears to be a promising method for examining excited states of large molecules, where more accurate methods are not feasible.

  19. Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application.

    PubMed

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

    2015-05-14

    We expand upon the recent semi-stochastic adaptation to full configuration interaction quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic space without a priori knowledge of the wave function and present stochastic efficiencies for a variety of both molecular and lattice systems. The algorithmic details of an efficient semi-stochastic implementation are presented, with particular consideration given to the effect that the adaptation has on parallel performance in FCIQMC. We further demonstrate the benefit for calculation of reduced density matrices in FCIQMC through replica sampling, where the semi-stochastic adaptation seems to have even larger efficiency gains. We then combine these ideas to produce explicitly correlated corrected FCIQMC energies for the beryllium dimer, for which stochastic errors on the order of wavenumber accuracy are achievable. PMID:25978883

  20. Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application

    SciTech Connect

    Blunt, N. S. Kersten, J. A. F.; Smart, Simon D.; Spencer, J. S.; Booth, George H.; Alavi, Ali

    2015-05-14

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

  1. Configuration Interaction as an Impurity Solver: Benchmark Dynamical Mean-Field Theory for the Hubbard Model

    NASA Astrophysics Data System (ADS)

    Go, Ara; Millis, Andrew J.

    2013-03-01

    The configuration interaction technique has been widely used in quantum chemistry to solve quantum many body systems with lower computational costs than exact diagonalization and was introduced by Dominika Zgid, Emanuel Gull, and Garnet Kin-Lic Chan [Phys. Rev. B 86, 165128 (2012)] as a solver for the impurity models of dynamical mean field theory. We extend their work, demonstrating for the one and two dimensional Hubbard model how the method reproduces the known results and allows convergence with bath size to be studied in cluster dynamical mean field theory. As an example of the power of the method, cluster dynamical mean field studies of the three band copper-oxygen model are presented. This work was supported by the CMCSN program of the US Department of Energy.

  2. Transitions and the effects of configuration interaction in the spectra of Sn XV-Sn XVIII

    NASA Astrophysics Data System (ADS)

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

    2009-04-01

    Charge state specific euv spectra from a range of tin ions have been recorded at Tokyo Metropolitan University. The spectra were produced from charge-exchange collisions between tin ions and helium atoms using an electron cyclotron resonance source. At low target gas pressures, the spectra were dominated by single capture events. The spectra were, unexpectedly, found to be dominated by an intense unresolved transition array near 13 nm while the resonance lines, including the previously identified 4p-4d S10→P11 resonance line of Sn XV, were relatively weak. From atomic structure calculations, it was found that the unresolved transition array arises from 4s24pm-14d-4s24pm-14f+4s24pm-24d2 transitions. In addition it proved necessary to include interaction with core excited 4s4pm4d configurations to fully explain the observed spectra.

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

    PubMed

    Booth, George H; Chan, Garnet Kin-Lic

    2012-11-21

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

  4. Quasidegenerate second-order perturbation corrections to single excitation configuration interaction

    NASA Astrophysics Data System (ADS)

    Head-Gordon, Martin

    1999-02-01

    A family of quasidegenerate second-order perturbation theories that correct excitation energies from single-excitation configuration interaction (CIS) are introduced which generalize the earlier non-degenerate second-order method, CIS(D). The new methods are termed CIS(D), where n ranges from 0 to x, according to the number of terms retained in a doubles denominator expansion. Truncation at either n = 0 or n = 1 yields methods which involve the diagonalization of a dressed singles-only response matrix, where the dressing is state-independent. Hence CIS(D0) and CIS(D1) can be implemented efficiently using semidirect methods, which are discussed. Test calculations on formaldehyde, ethylene, chlorine nitrate, styrene, benzaldehyde, and chalcone are presented to assess the performance of these methods. CIS(D0) and CIS(D1) both show significant improvements relative to CIS(D) in cases of near-degeneracy.

  5. Dipole switching in large molecules described by explicitly time-dependent configuration interaction

    NASA Astrophysics Data System (ADS)

    Krause, Pascal; Klamroth, Tillmann

    2008-06-01

    In this paper, we report laser-driven charge transfer simulations for Li-(Ph)n-CN (n=1,2,3) using the time-dependent configuration interaction single approach. These molecules serve as systematically extendable model systems, in order to investigate the selectivity, and thus controllability, of an ultrashort laser-induced electronic excitation as a function of the molecular size. For example, such control would be needed if a small electronic molecular switch is connected to a larger molecular device. We demonstrate that for larger molecules, the selectivity of the electronic transition is considerably reduced even for rather long pulses due to dynamic polarizations of the molecules. We also show that these dynamic polarizations might be substantially underestimated in few state models.

  6. Jet-Pylon Interaction of High Bypass Ratio Separate Flow Nozzle Configurations

    NASA Technical Reports Server (NTRS)

    Thomas, Russell H.; Kinzie, Kevin W.

    2004-01-01

    NASA Langley Research Center, Hampton, Virginia, 23681-0001 USA An experimental investigation was performed of the acoustic effects of jet-pylon interaction for separate flow and chevron nozzles of both bypass ratio five and eight. The models corresponded to an approximate scale factor of nine. Cycle conditions from approach to takeoff were tested at wind tunnel free jet Mach numbers of 0.1, 0.2 and 0.28. An eight-chevron core nozzle, a sixteen chevron fan nozzle, and a pylon were primary configuration variables. In addition, two orientations of the chevrons relative to each other and to the pylon were tested. The effect of the pylon on the azimuthal directivity was investigated for the baseline nozzles and the chevron nozzles. For the bypass ratio five configuration, the addition of the pylon reduces the noise by approximately 1 EPNdB compared to the baseline case and there is little effect of azimuthal angle. The core chevron produced a 1.8 EPNdB reduction compared to the baseline nozzle. Adding a pylon to the chevron core nozzle produces an effect that depends on the orientation of the chevron relative to the pylon. The azimuthal directivity variation remains low at less than 0.5 EPNdB. For the bypass ratio eight configuration the effect of adding a pylon to the baseline nozzle is to slightly increase the noise at higher cycle points and for the case with a core chevron the pylon has little additional effect. The azimuthal angle effect continues to be very small for the bypass ratio eight configurations. A general impact of the pylon was observed for both fan and core chevrons at both bypass ratios. The pylon reduces the typical low frequency benefit of the chevrons, even eliminating it in some cases, while not impacting the high frequency. On an equal ideal thrust basis, the bypass ratio eight baseline nozzle was about 5 EPNdB lower than the bypass ratio five baseline nozzle at the highest cycle condition, however, with a pylon installed the difference

  7. Joint interaction with embedded concretions: joint loading configurations inferred from propagation paths

    NASA Astrophysics Data System (ADS)

    McConaughy, David T.; Engelder, Terry

    1999-11-01

    The interaction between propagating joints and embedded concretions in a Devonian black shale near Seneca Lake, NY, permits identification of the loading configurations responsible for two joint sets of different ages striking at nearly the same orientation. The earlier set consists of systematic joints cut by later Alleghanian joints of the Appalachian Plateau. The later set consists of non-systematic curving cross joints that abut these same Alleghanian joints. Field evidence shows that concretions functioned as stiff inclusions in a compliant black shale. As a consequence of this elastic contrast, local perturbations in the remote stress field persisted around the concretions during burial, tectonic deformation, and exhumation. These stress perturbations influenced joint propagation paths of both joint sets. Our conclusions about loading configurations are based on finite-element modeling of the effect of the local stress perturbation on concretion-modified joint propagation. Modeling shows that the local stress perturbation from a thermoelastic loading was responsible for deflecting cross joints away from concretions in a curved propagation path near the concretion. This load configuration also led to arrest of cross joints before they penetrated the shale-concretion interface. At greater distances from the concretion, the propagation path of cross joints was controlled by the contemporary tectonic stress field. The interface between concretions and the surrounding shale was strongly bonded, as indicated by the crossing of the interface by some of the systematic ENE joints. Higher compressive stress levels within the concretions relative to the shale suppressed joint development in the concretion, causing the arrest of those joints once they had driven across the interface and a short distance into the concretion. Numerical modeling shows that interface penetration by the systematic ENE joints is consistent with a fluid load, the same loading configuration

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

    PubMed

    Zhang, Tianyuan; Evangelista, Francesco A

    2016-09-13

    In this work we propose a novel approach to solve the Schrödinger equation which combines projection onto the ground state with a path-filtering truncation scheme. The resulting projector configuration interaction (PCI) approach realizes a deterministic version of the full configuration interaction quantum Monte Carlo (FCIQMC) method [Booth, G. H.; Thom, A. J. W.; Alavi, A. J. Chem. Phys. 2009, 131, 054106]. To improve upon the linearized imaginary-time propagator, we develop an optimal projector scheme based on an exponential Chebyshev expansion in the limit of an infinite imaginary time step. After writing the exact projector as a path integral in determinant space, we introduce a path filtering procedure that truncates the size of the determinantal basis and approximates the Hamiltonian. The path filtering procedure is controlled by one real threshold that determines the accuracy of the PCI energy and is not biased toward any determinant. Therefore, the PCI approach can equally well describe static and dynamic electron correlation effects. This point is illustrated in benchmark computations on N2 at both equilibrium and stretched geometries. In both cases, the PCI achieves chemical accuracy with wave functions that contain less than 0.5% determinants of full CI space. We also report computations on the ground state of C2 with up to quaduple-ζ basis sets and wave functions as large as 200 million determinants, which allow a direct comparison of the PCI, FCIQMC, and density matrix renormalization group (DMRG) methods. The size of the PCI wave function grows modestly with the number of unoccupied orbitals, and its accuracy may be tuned to match that of FCIQMC and DMRG. PMID:27464301

  9. Software Configuration Management Plan for the K West Basin Integrated Water Treatment System (IWTS) Project A.9

    SciTech Connect

    GREEN, J.W.

    2000-05-01

    This document provides a configuration control plan for the software associated with the operation and control of the Integrated Water Treatment System (IWTS). It establishes requirements for ensuring configuration item identification, configuration control, configuration status accounting, defect reporting and resolution of computer software. It is written to comply with HNF-SD-SNF-CM-001, Spent Nuclear Fuel Configuration Management Plan (Forehand 1998) and HNF-PRO-309 Computer Software Quality Assurance Requirements, and applicable sections of administrative procedure CM-6-037-00, SNF Project Process Automation Software and Equipment.

  10. Propulsion and airframe aerodynamic interactions of supersonic V/STOL configurations. Volume 1: Wind tunnel test pressure data report

    NASA Technical Reports Server (NTRS)

    Zilz, D. E.; Devereaux, P. A.

    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 1 of 2: Wind Tunnel Test Pressure Data Report.

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

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  12. Ankle fracture configuration following treatment with and without arthroscopic-assisted reduction and fixation

    PubMed Central

    Angthong, Chayanin

    2016-01-01

    AIM: To report ankle fracture configurations and bone quality following arthroscopic-assisted reduction and internal-fixation (ARIF) or open reduction and internal-fixation (ORIF). METHODS: The patients of ARIF (n = 16) or ORIF (n = 29) to treat unstable ankle fracture between 2006 and 2014 were reviewed retrospectively. Baseline data, including age, sex, type of injury, immediate postoperative fracture configuration (assessed on X-rays and graded by widest gap and largest step-off of any intra-articular site), bone quality [assessed with bone mineral density (BMD) testing] and arthritic changes on X-rays following surgical treatments were recorded for each group. RESULTS: Immediate-postoperative fracture configurations did not differ significantly between the ARIF and ORIF groups. There were anatomic alignments as 8 (50%) and 8 (27.6%) patients in ARIF and ORIF groups (P = 0.539) respectively. There were acceptable alignments as 12 (75%) and 17 (58.6%) patients in ARIF and ORIF groups (P = 0.341) respectively. The arthritic changes in follow-up period as at least 16 wk following the surgeries were shown as 6 (75%) and 10 (83.3%) patients in ARIF and ORIF groups (P = 0.300) respectively. Significantly more BMD tests were performed in patients aged > 60 years (P < 0.001), ARIF patients (P = 0.021), and female patients (P = 0.029). There was no significant difference in BMD test t scores between the two groups. CONCLUSION: Ankle fracture configurations following surgeries are similar between ARIF and ORIF groups, suggesting that ARIF is not superior to ORIF in treatment of unstable ankle fractures. PMID:27114933

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

    NASA Astrophysics Data System (ADS)

    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

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

    PubMed

    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[NH3]4 (2+) model complex. The benchmark is supplemented with the

  15. Mixed Waste Treatment Cost Analysis for a Range of GeoMelt Vitrification Process Configurations

    SciTech Connect

    Thompson, L. E.

    2002-02-27

    GeoMelt is a batch vitrification process used for contaminated site remediation and waste treatment. GeoMelt can be applied in several different configurations ranging from deep subsurface in situ treatment to aboveground batch plants. The process has been successfully used to treat a wide range of contaminated wastes and debris including: mixed low-level radioactive wastes; mixed transuranic wastes; polychlorinated biphenyls; pesticides; dioxins; and a range of heavy metals. Hypothetical cost estimates for the treatment of mixed low-level radioactive waste were prepared for the GeoMelt subsurface planar and in-container vitrification methods. The subsurface planar method involves in situ treatment and the in-container vitrification method involves treatment in an aboveground batch plant. The projected costs for the subsurface planar method range from $355-$461 per ton. These costs equate to 18-20 cents per pound. The projected cost for the in-container method is $1585 per ton. This cost equates to 80 cents per pound. These treatment costs are ten or more times lower than the treatment costs for alternative mixed waste treatment technologies according to a 1996 study by the US Department of Energy.

  16. Three-dimensional particle-in-cell modeling of terahertz gyrotrons with cylindrical and planar configurations of the interaction space

    SciTech Connect

    Zaslavsky, V. Yu.; Ginzburg, N. S.; Glyavin, M. Yu.; Zheleznov, I. V.; Zotova, I. V.

    2013-04-15

    We perform 3D particle-in-cell simulations of terahertz gyrotrons with two different configurations of the interaction space. For a gyrotron with conventional cylindrical configuration of the interaction cavity, we demonstrate reasonable agreement between simulations and experimental results, including output frequency, structure of the higher-order operating mode (TE{sub 17,4}), output power, and ohmic losses. For a novel planar gyrotron scheme with transverse energy extraction, a possibility of further increasing the oversized factor with the single-mode operation regime retained is shown. Frequency detuning by mechanical variation of the gap between waveguide plates is also demonstrated.

  17. SOLAR MIXTURE OPACITY CALCULATIONS USING DETAILED CONFIGURATION AND LEVEL ACCOUNTING TREATMENTS

    SciTech Connect

    Blancard, Christophe; Cosse, Philippe; Faussurier, Gerald

    2012-01-20

    An opacity model (OPAS) combining detailed configuration and level accounting treatments has been developed to calculate radiative opacity of plasmas in local thermodynamic equilibrium. The model is presented and used to compute spectral opacities of a solar mixture. Various density-temperature couples have been considered from the solar center up to the vicinity of the radiative/convective zone interface. For a given solar thermodynamic path, OPAS calculations are compared to Opacity Project (OP) and OPAL data. Rosseland mean opacity values are in very good agreement over all the considered solar thermodynamic path, while OPAS and OP spectral opacities of each element may vary considerably. Main sources of discrepancy are discussed.

  18. Impact of electrode configurations on retention time and domestic wastewater treatment efficiency using microbial fuel cells.

    PubMed

    Kim, Kyoung-Yeol; Yang, Wulin; Logan, Bruce E

    2015-09-01

    Efficient treatment of domestic wastewater under continuous flow conditions using microbial fuel cells (MFCs) requires hydraulic retention times (HRTs) that are similar to or less than those of conventional methods such as activated sludge. Two MFCs in series were compared at theoretical HRTs of 8.8, 4.4 and 2.2 h using two different brush-electrode MFC configurations: a full brush evenly spaced between two cathodes (S2C); and trimmed brush anodes near a single cathode (N1C). The MFCs with two cathodes produced more power than the MFCs with a single cathode, with 1.72 mW for the S2C, compared to and 1.12 mW for the N1C at a set HRT = 4.4 h. The single cathode MFCs with less cathode area removed slightly more COD (54.2 ± 2.3%, N1C) than the two-cathode MFCs (48.3 ± 1.0%, S2C). However, the higher COD removal was due to the longer HRTs measured for the MFCs with the N1C configuration (10.7, 5.3 and 3.1 h) than with the S2C configuration (7.2, 3.7 and 2.2 h), despite the same theoretical HRT. The longer HRTs of the N1C MFCs also resulted in slightly higher coulombic efficiencies (≤37%) than those of the S2C MFCs (≤29%). While the S2C MFC configuration would be more advantageous based on electrical power production, the N1C MFC might be more useful on the basis of capital costs relative to COD removal efficiency due to the use of less cathode surface area per volume of reactor.

  19. Impact of electrode configurations on retention time and domestic wastewater treatment efficiency using microbial fuel cells.

    PubMed

    Kim, Kyoung-Yeol; Yang, Wulin; Logan, Bruce E

    2015-09-01

    Efficient treatment of domestic wastewater under continuous flow conditions using microbial fuel cells (MFCs) requires hydraulic retention times (HRTs) that are similar to or less than those of conventional methods such as activated sludge. Two MFCs in series were compared at theoretical HRTs of 8.8, 4.4 and 2.2 h using two different brush-electrode MFC configurations: a full brush evenly spaced between two cathodes (S2C); and trimmed brush anodes near a single cathode (N1C). The MFCs with two cathodes produced more power than the MFCs with a single cathode, with 1.72 mW for the S2C, compared to and 1.12 mW for the N1C at a set HRT = 4.4 h. The single cathode MFCs with less cathode area removed slightly more COD (54.2 ± 2.3%, N1C) than the two-cathode MFCs (48.3 ± 1.0%, S2C). However, the higher COD removal was due to the longer HRTs measured for the MFCs with the N1C configuration (10.7, 5.3 and 3.1 h) than with the S2C configuration (7.2, 3.7 and 2.2 h), despite the same theoretical HRT. The longer HRTs of the N1C MFCs also resulted in slightly higher coulombic efficiencies (≤37%) than those of the S2C MFCs (≤29%). While the S2C MFC configuration would be more advantageous based on electrical power production, the N1C MFC might be more useful on the basis of capital costs relative to COD removal efficiency due to the use of less cathode surface area per volume of reactor. PMID:25996751

  20. Configuration interaction study on the ground and excited electronic states of the SrH molecule

    NASA Astrophysics Data System (ADS)

    Liu, Xiaoting; Liang, Guiying; Zhang, Xiaomei; Xu, Haifeng; Yan, Bing

    2016-02-01

    High-level ab initio calculations on the ground and the excited states of the SrH molecule have been carried out utilizing the multi-reference configuration interaction method plus Davidson correction (MRCI+Q) method, with small-core relativistic effective core potentials together with the corresponding correlation consistent polarized valence basis sets. The potential energy curves (PECs) of the 16 Λ-S states have been obtained with the aid of the avoided crossing rule between electronic states of the same symmetry. The spectroscopic constants of the bound states were calculated, most of which have been reported for the first time, with those pertaining to the X2Σ+, A2П, B2Σ+, and A‧2Δ states being in line with the available experimental and theoretical values. The calculated spin-orbit matrix element indicates a strong interaction between the X2Σ+ and A2П states in the Franck-Condon region. The spin-orbit coupling (SOC) splits the lowest strongly bound X2Σ+, A2П, A‧2Δ, B2Σ+, and D2Σ+ states into 9 Ω states. For the D2Σ+ state, the SOC shifts the potential-well minimum to higher energy and shortens the bond length. The transition properties of the bound Λ-S states were predicated, including the transition dipole moments (TDMs), the Franck-Condon factors, and the radiative lifetimes. The lifetimes were calculated to be 34.2 ns (v‧=0) and 55.0 ns (v‧=0) for A2П and B2Σ+, in good agreement with the experimental results of 33.8±1.9 ns and 48.4±2.0 ns.

  1. State-of-the-art molecular applications of full configuration interaction quantum Monte Carlo

    NASA Astrophysics Data System (ADS)

    Thomas, Robert; Overy, Catherine; Shepherd, James; Booth, George; Alavi, Ali

    2013-03-01

    Full configuration interaction quantum Monte Carlo (FCIQMC)1 and its initiator adaptation (i-FCIQMC)2 provide, in principle, exact (FCI) energies via a population dynamics algorithm of an ensemble of discrete, signed walkers in Slater-determinant space. We demonstrate that a novel choice of reference state has the potential to widen the scope of this already versatile method, and corroborate the finding that an extension of the algorithm to allow non-integer walkers can yield significantly reduced stochastic error without a commensurate increase in computational cost3. New applications of FCIQMC to transition-metal systems of general and biological interest are presented, many of which have, to date, posed serious challenges for traditional quantum chemical methods 45. 1 G. H. Booth, A. J. W. Thom, and A. Alavi, J. Chem. Phys., 131, 054106 (2009) 2 D. M. Cleland, G. H. Booth, and A. Alavi, J. Chem. Phys., 132, 041103 (2010) 3 F. R. Petruzielo, A. A. Holmes, H. J. Changlani, M. P. Nightingale and C. J. Umrigar, arXiv:1207.6138 4 N. B. Balabanov and K. A. Peterson, J. Chem. Phys., 125, 074110 (2006) 5 C. J. Cramer, M. Wloch, P. Piecuch, C. Puzzarini and L. Gagliardi, J. Phys. Chem. A, 110, 1991 (2006)

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

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

    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 N5 scaling. The error of the approximation that is introduced is below Millihartree for a threshold of ɛ = 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 N10 and future work has to be directed towards reduction-free algorithms.

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

    PubMed

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

    2011-05-01

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

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

    PubMed

    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. PMID:27369492

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

    PubMed

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

    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 Cr2 molecule. We demonstrate for systems like Cr2 that such calculations can be performed in just a few cpu hours which makes it one of the most efficient and accurate methods that can attain chemical accuracy for strongly correlated systems. In addition our method also allows efficient calculation of excited state energies, which we illustrate with benchmark results for the excited states of C2. PMID:27475353

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

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

    Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows exact diagonalization through stochastically sampling determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, along with a stochastic projected wave function, to find the important parts of Hilbert space. However, the stochastic representation of the wave function is not required to search Hilbert space efficiently, and here we describe a highly efficient deterministic method that can achieve chemical accuracy for a wide range of systems, including the difficult Cr2 molecule. We demonstrate for systems like Cr2 that such calculations can be performed in just a few cpu hours which makes it one of the most efficient and accurate methods that can attain chemical accuracy for strongly correlated systems. In addition our method also allows efficient calculation of excited state energies, which we illustrate with benchmark results for the excited states of C2.

  7. Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo.

    PubMed

    Kersten, J A F; Booth, George H; Alavi, Ali

    2016-08-01

    The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schrödinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses and compares two contrasting "universal" explicitly correlated approaches that fit into the FCIQMC framework: the [2]R12 method of Kong and Valeev [J. Chem. Phys. 135, 214105 (2011)] and the explicitly correlated canonical transcorrelation approach of Yanai and Shiozaki [J. Chem. Phys. 136, 084107 (2012)]. The former is an a posteriori internally contracted perturbative approach, while the latter transforms the Hamiltonian prior to the FCIQMC simulation. These comparisons are made across the 55 molecules of the G1 standard set. We found that both methods consistently reduce the basis set incompleteness, for accurate atomization energies in small basis sets, reducing the error from 28 mEh to 3-4 mEh. While many of the conclusions hold in general for any combination of multireference approaches with these methodologies, we also consider FCIQMC-specific advantages of each approach. PMID:27497549

  8. Orbital-optimized coupled-cluster theory does not reproduce the full configuration-interaction limit.

    PubMed

    Köhn, Andreas; Olsen, Jeppe

    2005-02-22

    It is shown that due to the mixing of the usual projection approach of coupled cluster with variational orbital optimization, orbital-optimized coupled cluster (OCC) fails to reproduce the full configuration-interaction (full CI) limit when the cluster operator becomes complete. It is pointed out that the fulfillment of the projected singles equations, which define the orbital gradient in Brueckner coupled cluster (BCC), is mandatory for a correct behavior. As numerical examples we present general OCC and BCC calculations up to the full CI limit on CH(2) and an active-space model of ozone. The observed deviations of OCC from full CI are of the order of the correlation error obtained in calculations with up to quadruples excitations. Thus the failure of OCC may be considered tolerable in more approximate calculations but clearly prohibitive for any benchmark application. For applications to active-space models a hybrid approach for OCC is suggested in which for active particle-hole rotations the Brueckner orbital gradient is employed, whereas for the remaining orbital rotations the variational orbital gradient is retained. PMID:15836029

  9. Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo

    NASA Astrophysics Data System (ADS)

    Kersten, J. A. F.; Booth, George H.; Alavi, Ali

    2016-08-01

    The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schrödinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses and compares two contrasting "universal" explicitly correlated approaches that fit into the FCIQMC framework: the [2]R12 method of Kong and Valeev [J. Chem. Phys. 135, 214105 (2011)] and the explicitly correlated canonical transcorrelation approach of Yanai and Shiozaki [J. Chem. Phys. 136, 084107 (2012)]. The former is an a posteriori internally contracted perturbative approach, while the latter transforms the Hamiltonian prior to the FCIQMC simulation. These comparisons are made across the 55 molecules of the G1 standard set. We found that both methods consistently reduce the basis set incompleteness, for accurate atomization energies in small basis sets, reducing the error from 28 mEh to 3-4 mEh. While many of the conclusions hold in general for any combination of multireference approaches with these methodologies, we also consider FCIQMC-specific advantages of each approach.

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

    PubMed

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

    2011-05-01

    The structure of the title diterpenoid, C(20)H(28)O(3), {systematic name: (4bS,8aS)-3-hy-droxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octa-hydro-phenanthrene-1,4-dione} is confirmed [Eugster et al. (1993 ▶). Private communication (refcode HACGUN). CCDC, Union Road, Cambridge] and its packing is now described. Its absolute structure was established by refinement against data collected with Cu radiation: the two stereogenic centres both have S configurations. One cyclo-hexane ring adopts a chair conformation whereas the other cyclo-hexane ring is in a half-chair conformation and the benzoquinone ring is slightly twisted. An intra-molecular O-H⋯O hydrogen bond generates an S(5) ring motif. In the crystal, mol-ecules are linked into chains along [010] by O-H⋯O hydrogen bonds and weak C-H⋯O inter-actions. The packing also features C⋯O [3.131 (3) Å] short contacts. PMID:21754362

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

    NASA Astrophysics Data System (ADS)

    Abyar, Fatemeh; Farrokhpour, Hossein

    2014-11-01

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

  12. Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction

    NASA Astrophysics Data System (ADS)

    Casanova, David; Rhee, Young Min; Head-Gordon, Martin

    2008-04-01

    Scaled opposite spin (SOS) second order perturbative corrections to single excitation configuration interaction (CIS) are extended to correctly treat quasidegeneracies between excited states. Two viable methods, termed as SOS-CIS(D0) and SOS-CIS(D1), are defined, implemented, and tested. Each involves one empirical parameter (plus a second for the SOS-MP2 ground state), has computational cost that scales with the fourth power of molecule size, and has storage requirements that are cubic, with only quantities of the rank of single excitations produced and stored during iterations. Tests on a set of low-lying adiabatic valence excitation energies and vertical Rydberg excitations of organic and inorganic molecules show that the empirical parameter can be acceptably transferred from the corresponding nondegenerate perturbation theories without any further fitting. Further tests on higher excited states show that the new methods correctly perform for surface crossings for which nondegenerate approaches fail. Numerical results show that SOS-CIS(D0) appears to treat Rydberg excitations in a more balanced way than SOS-CIS(D1) and is, therefore, likely to be the preferred approach. It should be useful for exploring excited state geometries, transition structures, and conical intersections for states of medium to large organic molecules that are dominated by single excitations.

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

    SciTech Connect

    Almora-Díaz, César X.

    2014-05-14

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

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

    SciTech Connect

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

    2015-03-07

    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 {sup 4}Σ{sup −} and {sup 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{sup −1} above, respectively. The equilibrium bond length 1.712 Å and the harmonic vibrational frequency 903 cm{sup −1} of the 5/2 state are close to the experimental measurement of 1.724 Å and 909 cm{sup −1}, which suggests that the 5/2 state should be the low-lying state that contributes to the experimental spectra. Moreover, the electronic states that give rise to the observed transition bands are assigned for Ω = 5/2 and 7/2 in terms of the obtained excited energies and oscillator strengths.

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

    PubMed

    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. PMID:27179472

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

    NASA Astrophysics Data System (ADS)

    Klinkusch, Stefan; Tremblay, Jean Christophe

    2016-05-01

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

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

    PubMed

    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.

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

    NASA Astrophysics Data System (ADS)

    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

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

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

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

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

    SciTech Connect

    Rhee, Young Min; Head-Gordon, Martin

    2007-02-01

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

  1. Characterizing and configuring motorized wedge for a new generation telecobalt machine in a treatment planning system.

    PubMed

    Kinhikar, Rajesh A; Sharma, Smriti; Upreti, Rituraj; Tambe, Chandrashekhar M; Deshpande, Deepak D

    2007-01-01

    A new generation telecobalt unit, Theratron Equinox-80, (MDS Nordion, Canada) has been evaluated. It is equipped with a single 60-degree motorized wedge (MW), four universal wedges (UW) for 15°, 30°, 45° and 60°. MW was configured in Eclipse (Varian, Palo Alto, USA) 3D treatment planning system (TPS). The profiles and central axis depth doses (CADD) were measured with radiation field analyzer blue water phantom for MW. These profiles and CADD for MW were compared with UW in a homogeneous phantom generated in Eclipse for various field sizes. The absolute dose was measured for a field size of 10 × 10 cm2 only in a MEDTEC water phantom at 10 cm depth with a 0.13 cc thimble ion chamber (Scanditronix Wellhofer, Uppsala, Sweden) and a NE electrometer (Nuclear Enterprises, UK). Measured dose with ion chamber was compared with the TPS predicted dose. MW angle was verified on the Equinox for four angles (15°, 30°, 45° and 60°). The variation in measured and calculated dose at 10 cm depth was within 2%. The measured and the calculated wedge angles were in well agreement within 2°. The motorized wedges were successfully configured in Eclipse for four wedge angles. PMID:21217916

  2. Rate expressions for excitation transfer. II. Electronic considerations of direct and through-configuration exciton resonance interactions

    NASA Astrophysics Data System (ADS)

    Harcourt, Richard D.; Scholes, Gregory D.; Ghiggino, Kenneth P.

    1994-12-01

    The electronic interactions which promote singlet-singlet and triplet-triplet electronic excitation (energy) transfer (EET) are investigated in detail. Donor and acceptor locally excited configurations, ψ1(A*B) and ψ4(AB*), respectively, are each allowed to mix with bridging ionic configurations, ψ2(A+B-) and ψ3(A-B+) to form the new donor and acceptor wave functions ΨR=ψ1+λψ2+μψ3 and ΨP=ψ4+μψ2+λψ3. Use of the latter wave functions leads to the establishment of the matrix element TRP= <ΨR‖H-E1‖ΨP>≊T14-(T12T24+T 13T34)/A, with Tij=<ψi‖H-E1‖ψj> and A=E2-E1, as the exciton resonance interaction term for EET. Introduction of the Mulliken approximation shows that the ``direct'' exciton resonance interaction term (T14) contributes primarily a Coulombic interaction, for singlet-singlet EET, while the ``through-configuration'' exciton resonance interaction term [-(T12T24+T13T34)/A] replaces the Dexter exchange integral (which is a component of H14) as the primary source of short-range orbital overlap-dependent EET. The origins of ``Dexter-type'' energy transfer are thus shown to be quite different from that originally outlined.

  3. Treatment Heterogeneity and Individual Qualitative Interaction

    PubMed Central

    Poulson, Robert S.; Gadbury, Gary L.; Allison, David B.

    2012-01-01

    Plausibility of high variability in treatment effects across individuals has been recognized as an important consideration in clinical studies. Surprisingly, little attention has been given to evaluating this variability in design of clinical trials or analyses of resulting data. High variation in a treatment’s efficacy or safety across individuals (referred to herein as treatment heterogeneity) may have important consequences because the optimal treatment choice for an individual may be different from that suggested by a study of average effects. We call this an individual qualitative interaction (IQI), borrowing terminology from earlier work - referring to a qualitative interaction (QI) being present when the optimal treatment varies across a“groups” of individuals. At least three techniques have been proposed to investigate treatment heterogeneity: techniques to detect a QI, use of measures such as the density overlap of two outcome variables under different treatments, and use of cross-over designs to observe “individual effects.” We elucidate underlying connections among them, their limitations and some assumptions that may be required. We do so under a potential outcomes framework that can add insights to results from usual data analyses and to study design features that improve the capability to more directly assess treatment heterogeneity. PMID:23204562

  4. SU-E-T-258: Parallel Optimization of Beam Configurations for CyberKnife Treatments

    SciTech Connect

    Viulet, T; Blanck, O; Schlaefer, A

    2014-06-01

    Purpose: The CyberKnife delivers a large number of beams originating at different non-planar positions and with different orientation. We study how much the quality of treatment plans depends on the beams considered during plan optimization. Particularly, we evaluate a new approach to search for optimal treatment plans in parallel by running optimization steps concurrently. Methods: So far, no deterministic, complete and efficient method to select the optimal beam configuration for robotic SRS/SBRT is known. Considering a large candidate beam set increases the likelihood to achieve a good plan, but the optimization problem becomes large and impractical to solve. We have implemented an approach that parallelizes the search by solving multiple linear programming problems concurrently while iteratively resampling zero weighted beams. Each optimization problem contains the same set of constraints but different variables representing candidate beams. The search is synchronized by sharing the resulting basis variables among the parallel optimizations. We demonstrate the utility of the approach based on an actual spinal case with the objective to improve the coverage. Results: The objective function is falling and reaches a value of 5000 after 49, 31, 25 and 15 iterations for 1, 2, 4, and 8 parallel processes. This corresponds to approximately 97% coverage in 77%, 59%, and 36% of the mean number of iterations with one process for 2, 4, and 8 parallel processes, respectively. Overall, coverage increases from approximately 91.5% to approximately 98.5%. Conclusion: While on our current computer with uniform memory access the reduced number of iterations does not translate into a similar speedup, the approach illustrates how to effectively parallelize the search for the optimal beam configuration. The experimental results also indicate that for complex geometries the beam selection is critical for further plan optimization.

  5. A multireference configuration interaction study of CuB and CuAl molecular constants and photoionization spectra.

    PubMed

    Ferrão, Luiz F A; Spada, Rene F K; Roberto-Neto, Orlando; Machado, Francisco B C

    2013-09-28

    Accurate potential energy curves and molecular constants for the low-lying electronic states of CuX(y) (X = B, Al; y = 0, +1) were investigated using the complete active space self-consistent field/multireference configuration interaction (MRCI) methodology with aug-cc-pV5Z basis set. The photoionization spectra of CuX were computed, showing electron detachment in the region of far ultraviolet. The results complement the previous theoretical characterizations and the few experimental studies. A comparative analysis was carried out concerning the different choices of reference configuration state functions in the MRCI calculations with and without the contribution of scalar relativistic effects. The results obtained with a small reference set adequately constructed are competitive to those using a much larger number of configuration state functions, and also the scalar relativistic effects improve significantly the molecular constants in this kind of system containing a 3d metal atom.

  6. Effect of reactor configuration on performance during anaerobic treatment of low strength wastewater.

    PubMed

    Das, Suprotim; Chaudhari, Sanjeev

    2015-01-01

    The efficiency of the up-flow anaerobic sludge blanket (UASB) reactor is quite low for the treatment of low strength wastewaters (LSWs) due to less biogas production leading to poor mixing. LSW may be treated efficiently by providing adequate mixing in the UASB reactor when gas production is low, and sufficient mixing can be achieved by modifying reactor geometry. Hence, modifying UASB reactor geometry for enhanced mixing and evaluating its performance for the treatment of LSWs would be a worthwhile effort. In the present study, UASB reactor configuration was modified by providing a vertical baffle along the height to promote mixing of reactor contents, and is termed as modified UASB (MUASB). The performance of an on-site pilot-scale MUASB reactor was evaluated for 375 days under ambient condition for the treatment of municipal sewage as LSW and compared with that of the conventional UASB and hybrid UASB (HUASB) reactors. The MUASB reactor showed better performance in terms of chemical oxygen demand (COD) removal efficiency as compared with UASB and HUASB reactors during this study. At 4 h hydraulic retention time, the total COD removal efficiency of UASB and HUASB reactors was 53.7% and 61%, respectively, which were much lower than the total COD removal efficiency of the MUASB reactor (72.7%). The better performance observed in the MUASB reactor is possibly due to improved mixing. Depth-wise analysis of reactor liquid showed that better mixing in the MUASB reactor enhances the contact of wastewater with biomass, which contributes to the improved treatment efficiency. It seems that MUASB holds promise for LSW treatment.

  7. Studies on m-benzyne and phenol via improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method

    NASA Astrophysics Data System (ADS)

    Chattopadhyay, Sudip; Chaudhuri, Rajat K.; Mahapatra, Uttam Sinha

    2010-05-01

    Improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient theory has been used to investigate geometrical parameters, vibrational frequencies and excitation energies of m-benzyne and phenol using different reference spaces and basis sets. Compared to the results obtained via CASSCF treatments, it has been found that the IVO-CASCI gradient method provides very satisfactory results with low computational cost. IVO-CASCI values compare reasonably well with the earlier established theoretical results and experimental values whenever available.

  8. Toward Optimum Configuration of Circumferential Groove Casing Treatment in Transonic Compressor Rotors

    NASA Technical Reports Server (NTRS)

    Hah, Chunill

    2011-01-01

    The current paper first reviews experimental and numerical investigations to understand flow physics and to develop optimum configurations of circumferential grooves in compressor rotors. Circumferential grooves are used mainly to increase stall margin in axial compressors with small decrease in aerodynamic efficiency. Although circumferential groove casing treatment has been used widely, flow mechanisms of the circumferential grooves at near stall conditions are not well understood yet. Detailed time-dependent flow measurement inside tip gap in a high speed compressor is still a big challenge even though significant advance has been made in non-intrusive flow measurement technique. Therefore numerical approaches have been used to study relevant flow physics. However, optimum design of circumferential grooves to a given compressor with the computational tools is not practical yet. In the present paper, various investigations to study flow physics of circumferential groove casing treatment in axial compressor are reviewed first. Possible missing flow physics are identified and future research efforts for the optimum design are discussed.

  9. Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units.

    PubMed

    Hohenstein, Edward G; Bouduban, Marine E F; Song, Chenchen; Luehr, Nathan; Ufimtsev, Ivan S; Martínez, Todd J

    2015-07-01

    The floating occupation molecular orbital-complete active space configuration interaction (FOMO-CASCI) method is a promising alternative to the state-averaged complete active space self-consistent field (SA-CASSCF) method. We have formulated the analytic first derivative of FOMO-CASCI in a manner that is well-suited for a highly efficient implementation using graphical processing units (GPUs). Using this implementation, we demonstrate that FOMO-CASCI gradients are of similar computational expense to configuration interaction singles (CIS) or time-dependent density functional theory (TDDFT). In contrast to CIS and TDDFT, FOMO-CASCI can describe multireference character of the electronic wavefunction. We show that FOMO-CASCI compares very favorably to SA-CASSCF in its ability to describe molecular geometries and potential energy surfaces around minimum energy conical intersections. Finally, we apply FOMO-CASCI to the excited state hydrogen transfer reaction in methyl salicylate. PMID:26156469

  10. Hylleraas-configuration-interaction nonrelativistic energies for the {sup 1}S ground states of the beryllium isoelectronic sequence

    SciTech Connect

    Sims, James S.; Hagstrom, Stanley A.

    2014-06-14

    In a previous work, Sims and Hagstrom [“Hylleraas-configuration-interaction study of the 1 {sup 1}S ground state of neutral beryllium,” Phys. Rev. A 83, 032518 (2011)] reported Hylleraas-configuration-interaction (Hy-CI) method variational calculations for the {sup 1}S ground state of neutral beryllium with an estimated accuracy of a tenth of a microhartree. In this work, the calculations have been extended to higher accuracy and, by simple scaling of the orbital exponents, to the entire Be 2 {sup 1}S isoelectronic sequence. The best nonrelativistic energies for Be, B{sup +}, and C{sup ++} obtained are −14.6673 5649 269, −24.3488 8446 36, and −36.5348 5236 25 hartree, respectively. Except for Be, all computed nonrelativistic energies are superior to the known reference energies for these states.

  11. Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units.

    PubMed

    Hohenstein, Edward G; Bouduban, Marine E F; Song, Chenchen; Luehr, Nathan; Ufimtsev, Ivan S; Martínez, Todd J

    2015-07-01

    The floating occupation molecular orbital-complete active space configuration interaction (FOMO-CASCI) method is a promising alternative to the state-averaged complete active space self-consistent field (SA-CASSCF) method. We have formulated the analytic first derivative of FOMO-CASCI in a manner that is well-suited for a highly efficient implementation using graphical processing units (GPUs). Using this implementation, we demonstrate that FOMO-CASCI gradients are of similar computational expense to configuration interaction singles (CIS) or time-dependent density functional theory (TDDFT). In contrast to CIS and TDDFT, FOMO-CASCI can describe multireference character of the electronic wavefunction. We show that FOMO-CASCI compares very favorably to SA-CASSCF in its ability to describe molecular geometries and potential energy surfaces around minimum energy conical intersections. Finally, we apply FOMO-CASCI to the excited state hydrogen transfer reaction in methyl salicylate.

  12. A comparison of polarized double-zeta basis sets and natural orbitals for full configuration interaction benchmarks

    NASA Astrophysics Data System (ADS)

    Abrams, Micah L.; Sherrill, C. David

    2003-01-01

    We compare several standard polarized double-zeta basis sets for use in full configuration interaction benchmark computations. The 6-31G**, DZP, cc-pVDZ, and Widmark-Malmqvist-Roos atomic natural orbital (ANO) basis sets are assessed on the basis of their ability to provide accurate full configuration interaction spectroscopic constants for several small molecules. Even though highly correlated methods work best with larger basis sets, predicted spectroscopic constants are in good agreement with experiment; bond lengths and harmonic vibrational frequencies have average absolute errors no larger than 0.017 Å and 1.6%, respectively, for all but the ANO basis. For the molecules considered, 6-31G** gives the smallest average errors, while the ANO basis set gives the largest. The use of variationally optimized basis sets and natural orbitals are also explored for improved benchmarking. Although optimized basis sets do not always improve predictions of molecular properties, taking a DZP-sized subset of the natural orbitals from a singles and doubles configuration interaction computation in a larger basis significantly improves results.

  13. Interaction of array of finite electrodes with layered biological tissue: effect of electrode size and configuration.

    PubMed

    Livshitz, L M; Mizrahi, J; Einziger, P D

    2001-12-01

    A hybrid scheme, combining image series and moment method has been utilized for the calculation of the intramuscular three-dimensional (3-D) current density (CD) distribution and potential field transcutaneously excited by an electrode array. The model permits one to study the effect of tissue electrical properties and electrode placement on the CD distribution. The isometric recruitment curve (IRC) of the muscle was used for parameter estimation and model verification, by comparison with experimentally obtained IRCs of functional electrical stimulation (FES)-activated quadriceps muscle of paraplegic subjects. Sensitivity of the calculated IRC to parameters such as tissue conductivity, electrode size, and configuration was verified. The resulting model demonstrated characteristic features that were similar to those of experimentally obtained data. The model IRCs were insensitive to the electrode size; however, the inclusion of the bone-fascia layer significantly increased the intramuscular CD and, consequently, increased the IRC slope. Of the different configurations studied, a four-electrode array proved advantageous because, in this case, the CD between the electrodes was more evenly distributed, providing better resistance to fatigue. However, due to the steeper linear portion of the IRC, this configuration suffered from a somewhat reduced controllability of the muscle.

  14. Real-time interactive treatment planning.

    PubMed

    Otto, Karl

    2014-09-01

    The goal of this work is to develop an interactive treatment planning platform that permits real-time manipulation of dose distributions including DVHs and other dose metrics. The hypothesis underlying the approach proposed here is that the process of evaluating potential dose distribution options and deciding on the best clinical trade-offs may be separated from the derivation of the actual delivery parameters used for the patient's treatment. For this purpose a novel algorithm for deriving an Achievable Dose Estimate (ADE) was developed. The ADE algorithm is computationally efficient so as to update dose distributions in effectively real-time while accurately incorporating the limits of what can be achieved in practice. The resulting system is a software environment for interactive real-time manipulation of dose that permits the clinician to rapidly develop a fully customized 3D dose distribution. Graphical navigation of dose distributions is achieved by a sophisticated method of identifying contributing fluence elements, modifying those elements and re-computing the entire dose distribution. 3D dose distributions are calculated in ~2-20 ms. Including graphics processing overhead, clinicians may visually interact with the dose distribution (e.g. 'drag' a DVH) and display updates of the dose distribution at a rate of more than 20 times per second. Preliminary testing on various sites shows that interactive planning may be completed in ~1-5 min, depending on the complexity of the case (number of targets and OARs). Final DVHs are derived through a separate plan optimization step using a conventional VMAT planning system and were shown to be achievable within 2% and 4% in high and low dose regions respectively. With real-time interactive planning trade-offs between Target(s) and OARs may be evaluated efficiently providing a better understanding of the dosimetric options available to each patient in static or adaptive RT.

  15. Flow-mediated interactions between two self-propelled flapping filaments in tandem configuration.

    PubMed

    Zhu, Xiaojue; He, Guowei; Zhang, Xing

    2014-12-01

    The mechanism by which aggregates of active swimmers are formed is an intriguing problem. In this Letter we show that, for two tandem self-propelled filaments driven by harmonic plunging motions of identical frequency and amplitude, stable configurations can be spontaneously formed by locking the trajectories onto the vortex centers. Further analysis indicates that the grouping energetics is also dictated by the wake vortex structure. The rationale behind the energetic advantage of the follower is found to be the interplay among actuation, self-propulsion, and the vortical fluid environment.

  16. Ionic interactions in biological and physical systems: a variational treatment.

    PubMed

    Eisenberg, Bob

    2013-01-01

    Chemistry is about chemical reactions. Chemistry is about electrons changing their configurations as atoms and molecules react. Chemistry has for more than a century studied reactions as if they occurred in ideal conditions of infinitely dilute solutions. But most reactions occur in salt solutions that are not ideal. In those solutions everything (charged) interacts with everything else (charged) through the electric field, which is short and long range extending to the boundaries of the system. Mathematics has recently been developed to deal with interacting systems of this sort. The variational theory of complex fluids has spawned the theory of liquid crystals (or vice versa). In my view, ionic solutions should be viewed as complex fluids, particularly in the biological and engineering context. In both biology and electrochemistry ionic solutions are mixtures highly concentrated (to approximately 10 M) where they are most important, near electrodes, nucleic ids, proteins, active sites of enzymes, and ionic channels. Ca2+ is always involved in biological solutions because the concentration (really free energy per mole) of Ca2+ in a particular location is the signal that controls many biological functions. Such interacting systems are not simple fluids, and it is no wonder that analysis of interactions, such as the Hofmeister series, rooted in that tradition has not succeeded as one would hope. Here, we present a variational treatment of ard spheres in a frictional dielectric with the hope that such a treatment of an lectrolyte as a complex fluid will be productive. The theory automatically extends to spatially nonuniform boundary conditions and the nonequilibrium systems and flows they produce. The theory is unavoidably self-consistent since differential equations are derived (not assumed) from models of (Helmholtz free) nergy and dissipation of the electrolyte. The origin of the Hofmeister series is (in my view) an inverse problem that becomes well posed when

  17. Viscous-inviscid interaction method including wake effects for three-dimensional wing-body configurations

    NASA Technical Reports Server (NTRS)

    Streett, C. L.

    1981-01-01

    A viscous-inviscid interaction method has been developed by using a three-dimensional integral boundary-layer method which produces results in good agreement with a finite-difference method in a fraction of the computer time. The integral method is stable and robust and incorporates a model for computation in a small region of streamwise separation. A locally two-dimensional wake model, accounting for thickness and curvature effects, is also included in the interaction procedure. Computation time spent in converging an interacted result is, many times, only slightly greater than that required to converge an inviscid calculation. Results are shown from the interaction method, run at experimental angle of attack, Reynolds number, and Mach number, on a wing-body test case for which viscous effects are large. Agreement with experiment is good; in particular, the present wake model improves prediction of the spanwise lift distribution and lower surface cove pressure.

  18. Effects of surface compositional and structural heterogeneity on nanoparticle-protein interactions: different protein configurations.

    PubMed

    Huang, Rixiang; Carney, Randy P; Ikuma, Kaoru; Stellacci, Francesco; Lau, Boris L T

    2014-06-24

    As nanoparticles (NPs) enter into biological systems, they are immediately exposed to a variety and concentration of proteins. The physicochemical interactions between proteins and NPs are influenced by the surface properties of the NPs. To identify the effects of NP surface heterogeneity, the interactions between bovine serum albumin (BSA) and gold NPs (AuNPs) with similar chemical composition but different surface structures were investigated. Different interaction modes and BSA conformations were studied by dynamic light scattering, circular dichroism spectroscopy, fluorescence quenching and isothermal titration calorimetry (ITC). Depending on the surface structure of AuNPs, BSA seems to adopt either a "side-on" or an "end-on" conformation on AuNPs. ITC demonstrated that the adsorption of BSA onto AuNPs with randomly distributed polar and nonpolar groups was primarily driven by electrostatic interaction, and all BSA were adsorbed in the same process. The adsorption of BSA onto AuNPs covered with alternating domains of polar and nonpolar groups was a combination of different interactions. Overall, the results of this study point to the potential for utilizing nanoscale manipulation of NP surfaces to control the resulting NP-protein interactions. PMID:24882660

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

    NASA Technical Reports Server (NTRS)

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

    1979-01-01

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

  20. Fragment-based configuration interaction wave function to calculate environmental effect on excited states in proteins and solutions

    NASA Astrophysics Data System (ADS)

    Hasegawa, Jun-ya

    2013-05-01

    Solvatochromic effect in proteins and solutions was described by a configuration interaction singles (CIS) wave function with fragment-localized molecular orbitals. Coarse-grained analysis indicated that the CI wave function can be described by local excitations and charge-transfer (CT) excitations between the chromophore and the environment. We developed an atomic-orbital direct runcated CIS code and applied the excited states of retinal chromophore in bacteriorhodopsin and MeOH environments, and those of s-trans-acrolein in water. Number of excitation operators was significantly reduced by eliminating the CT excitations between the environmental fragments. The truncated CIS wave functions reproduced the original excitation energies very well.

  1. Competing mechanisms of plasma transport in inhomogeneous configurations with velocity shear: the solar-wind interaction with earth's magnetosphere.

    PubMed

    Faganello, M; Califano, F; Pegoraro, F

    2008-01-11

    Two-dimensional simulations of the Kelvin-Helmholtz instability in an inhomogeneous compressible plasma with a density gradient show that, in a transverse magnetic field configuration, the vortex pairing process and the Rayleigh-Taylor secondary instability compete during the nonlinear evolution of the vortices. Two different regimes exist depending on the value of the density jump across the velocity shear layer. These regimes have different physical signatures that can be crucial for the interpretation of satellite data of the interaction of the solar wind with the magnetospheric plasma.

  2. Competing mechanisms of plasma transport in inhomogeneous configurations with velocity shear: the solar-wind interaction with earth's magnetosphere.

    PubMed

    Faganello, M; Califano, F; Pegoraro, F

    2008-01-11

    Two-dimensional simulations of the Kelvin-Helmholtz instability in an inhomogeneous compressible plasma with a density gradient show that, in a transverse magnetic field configuration, the vortex pairing process and the Rayleigh-Taylor secondary instability compete during the nonlinear evolution of the vortices. Two different regimes exist depending on the value of the density jump across the velocity shear layer. These regimes have different physical signatures that can be crucial for the interpretation of satellite data of the interaction of the solar wind with the magnetospheric plasma. PMID:18232777

  3. Nonlinear mode interactions and frequency-jump effects in a doubly tuned oscillator configuration

    NASA Astrophysics Data System (ADS)

    Grun, J.; Lashinsky, H.

    1980-05-01

    Frequency-jump effects associated with nonlinear mode competition are investigated in an oscillator configuration consisting of a passive linear resonance system coupled to an active nonlinear resonance system. These effects give rise to a hysteresis pattern whose height and width can be related to system parameters such as the resonance frequencies, dissipation, coupling coefficient, etc. It is noted that these effects offer a novel means of determining these parameters in cases in which conventional techniques may not be desirable or as advantageous. The analysis provides an qualitative explanation of empirical observations in a recent nuclear magnetic resonance experiment (Timsit and Daniels, 1976). The results also apply to other nonlinear resonance systems such as lasers, microwave generators, and electronic oscillators.

  4. An investigation of bleed configurations and their effect on shock wave/boundary layer interactions

    NASA Technical Reports Server (NTRS)

    Hamed, Awatef

    1995-01-01

    The design of high efficiency supersonic inlets is a complex task involving the optimization of a number of performance parameters such as pressure recovery, spillage, drag, and exit distortion profile, over the flight Mach number range. Computational techniques must be capable of accurately simulating the physics of shock/boundary layer interactions, secondary corner flows, flow separation, and bleed if they are to be useful in the design. In particular, bleed and flow separation, play an important role in inlet unstart, and the associated pressure oscillations. Numerical simulations were conducted to investigate some of the basic physical phenomena associated with bleed in oblique shock wave boundary layer interactions that affect the inlet performance.

  5. Prediction of the most favorable configuration in the ACBP-membrane interaction based on electrostatic calculations.

    PubMed

    Vallejo, Diego F; Zamarreño, Fernando; Guérin, Diego M A; Grigera, J Raul; Costabel, Marcelo D

    2009-03-01

    Acyl-CoA binding proteins (ACBPs) are highly conserved 10 kDa cytosolic proteins that bind medium- and long-chain acyl-CoA esters. They act as intracellular carriers of acyl-CoA and play a role in acyl-CoA metabolism, gene regulation, acyl-CoA-mediated cell signaling, transport-mediated lipid synthesis, membrane trafficking and also, ACBPs were indicated as a possible inhibitor of diazepam binding to the GABA-A receptor. To estimate the importance of the non-specific electrostatic energy in the ACBP-membrane interaction, we computationally modeled the interaction of HgACBP with both anionic and neutral membranes. To compute the Free Electrostatic Energy of Binding (dE), we used the Finite Difference Poisson Boltzmann Equation (FDPB) method as implemented in APBS. In the most energetically favorable orientation, ACBP brings charged residues Lys18 and Lys50 and hydrophobic residues Met46 and Leu47 into membrane surface proximity. This conformation suggests that these four ACBP amino acids are most likely to play a leading role in the ACBP-membrane interaction and ligand intake. Thus, we propose that long range electrostatic forces are the first step in the interaction mechanism between ACBP and membranes.

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

    SciTech Connect

    Palmer, Michael H. E-mail: tr01@staffmail.ed.ac.uk E-mail: nykj@phys.au.dk E-mail: desimone@iom.cnr.it Ridley, Trevor; Hoffmann, Søren Vrønning; Jones, Nykola C.; Coreno, Marcello; Grazioli, Cesare; Biczysko, Malgorzata; Baiardi, Alberto

    2015-04-07

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

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

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

    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: X2B1

  8. Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons

    SciTech Connect

    Oyeyemi, Victor B.; Krisiloff, David B.; Keith, John A.; Libisch, Florian; Pavone, Michele; Carter, Emily A.

    2014-01-28

    Oxygenated hydrocarbons play important roles in combustion science as renewable fuels and additives, but many details about their combustion chemistry remain poorly understood. Although many methods exist for computing accurate electronic energies of molecules at equilibrium geometries, a consistent description of entire combustion reaction potential energy surfaces (PESs) requires multireference correlated wavefunction theories. Here we use bond dissociation energies (BDEs) as a foundational metric to benchmark methods based on multireference configuration interaction (MRCI) for several classes of oxygenated compounds (alcohols, aldehydes, carboxylic acids, and methyl esters). We compare results from multireference singles and doubles configuration interaction to those utilizing a posteriori and a priori size-extensivity corrections, benchmarked against experiment and coupled cluster theory. We demonstrate that size-extensivity corrections are necessary for chemically accurate BDE predictions even in relatively small molecules and furnish examples of unphysical BDE predictions resulting from using too-small orbital active spaces. We also outline the specific challenges in using MRCI methods for carbonyl-containing compounds. The resulting complete basis set extrapolated, size-extensivity-corrected MRCI scheme produces BDEs generally accurate to within 1 kcal/mol, laying the foundation for this scheme's use on larger molecules and for more complex regions of combustion PESs.

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

    NASA Astrophysics Data System (ADS)

    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%.

  10. The time-dependent generalized active space configuration interaction approach to correlated ionization dynamics of diatomic molecules

    NASA Astrophysics Data System (ADS)

    Bauch, S.; Larsson, H. R.; Hinz, C.; Bonitz, M.

    2016-03-01

    In this contribution, we review the time-dependent generalized-active-space configuration interaction (TD-GAS-CI) approach to the photoionization dynamics of atoms and molecules including electron correlation effects. It is based on the configuration interaction (CI) expansion of the many-body wave function and the restriction of the determinantal space to a reduced subspace. For its numerically efficient application to photoionization, a partially-rotated basis set is used which adopts features of a localized basis with a good reference description and a grid representation for escaping wave packets. After reviewing earlier applications of the theory, we address the strong-field ionization of a one-dimensional model of the four-electron LiH molecule using TD-GAS-CI and demonstrate the importance of electron-electron correlations in the ionization yield for different orientations of the molecule w.r.t the peak of the linearly polarized laser field. A pronounced orientation-dependent variation of the yield with the pulse duration and the level of considered electron-electron correlations is observed.

  11. Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons

    NASA Astrophysics Data System (ADS)

    Oyeyemi, Victor B.; Krisiloff, David B.; Keith, John A.; Libisch, Florian; Pavone, Michele; Carter, Emily A.

    2014-01-01

    Oxygenated hydrocarbons play important roles in combustion science as renewable fuels and additives, but many details about their combustion chemistry remain poorly understood. Although many methods exist for computing accurate electronic energies of molecules at equilibrium geometries, a consistent description of entire combustion reaction potential energy surfaces (PESs) requires multireference correlated wavefunction theories. Here we use bond dissociation energies (BDEs) as a foundational metric to benchmark methods based on multireference configuration interaction (MRCI) for several classes of oxygenated compounds (alcohols, aldehydes, carboxylic acids, and methyl esters). We compare results from multireference singles and doubles configuration interaction to those utilizing a posteriori and a priori size-extensivity corrections, benchmarked against experiment and coupled cluster theory. We demonstrate that size-extensivity corrections are necessary for chemically accurate BDE predictions even in relatively small molecules and furnish examples of unphysical BDE predictions resulting from using too-small orbital active spaces. We also outline the specific challenges in using MRCI methods for carbonyl-containing compounds. The resulting complete basis set extrapolated, size-extensivity-corrected MRCI scheme produces BDEs generally accurate to within 1 kcal/mol, laying the foundation for this scheme's use on larger molecules and for more complex regions of combustion PESs.

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

    PubMed

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

    2016-05-28

    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%. PMID:27250295

  13. An approach to simultaneous control of trajectory and interaction forces in dual-arm configurations

    NASA Technical Reports Server (NTRS)

    Yun, Xiaoping; Kumar, Vijay R.

    1991-01-01

    An approach to the control of constrained dynamic systems such as multiple arm systems, multifingered grippers, and walking vehicles is described. The basic philosophy is to utilize a minimal set of inputs to control the trajectory and the surplus input to control the constraint or interaction forces and moments in the closed chain. A dynamic control model for the closed chain is derived that is suitable for designing a controller in which the trajectory and the interaction forces and moments are explicitly controlled. Nonlinear feedback techniques derived from differential geometry are then applied to linearize and decouple the nonlinear model. These ideas are illustrated through a planar example in which two arms are used for cooperative manipulation. Results from a simulation are used to illustrate the efficacy of the method.

  14. Evaluation and Optimization of Electrode Configuration of Multi-Channel Corona Discharge Plasma for Dye-Containing Wastewater Treatment

    NASA Astrophysics Data System (ADS)

    Ren, Jingyu; Wang, Tiecheng; Qu, Guangzhou; Liang, Dongli; Hu, Shibin

    2015-12-01

    A discharge plasma reactor with a point-to-plane structure was widely studied experimentally in wastewater treatment. In order to improve the utilization efficiency of active species and the energy efficiency of this kind of discharge plasma reactor during wastewater treatment, the electrode configuration of the point-to-plane corona discharge reactor was studied by evaluating the effects of discharge spacing and adjacent point distance on discharge power and discharge energy density, and then dye-containing wastewater decoloration experiments were conducted on the basis of the optimum electrode configuration. The experimental results of the discharge characteristics showed that high discharge power and discharge energy density were achieved when the ratio of discharge spacing to adjacent point distance (d/s) was 0.5. Reactive Brilliant Blue (RBB) wastewater treatment experiments presented that the highest RBB decoloration efficiency was observed at d/s of 0.5, which was consistent with the result obtained in the discharge characteristics experiments. In addition, the biodegradability of RBB wastewater was enhanced greatly after discharge plasma treatment under the optimum electrode configuration. RBB degradation processes were analyzed by GC-MS and IC, and the possible mechanism for RBB decoloration was also discussed. supported by China's Postdoctoral Science Foundation (No. 2014M562460), the Initiative Funding Programs for Doctoral Research of Northwest A&F University (No. 2013BSJJ121), and National Natural Science Foundation of China (No. 21107085)

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

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

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

  16. Ligand-apomyoglobin interactions. Configurational adaptability of the haem-binding site.

    PubMed Central

    Lind, K E; Moller, J V

    1976-01-01

    1. The interaction of the haem-binding region of apomyoglobin with different ligands was examined by ultrafiltration, equilibrium dialysis and spectrophotometry, to study unspecific features of protein-ligand interactions such as they occur in, for example, serum albumin binding. 2. Apomyoglobin, in contrast with metmyoglobin, binds at pH 7, with a high affinity, one molecule of Bromophenol Blue, bilirubin and protoporphyrin IX, two molecules of n-dodecanoate and n-decyl sulphate and four molecules of n-dodecyl sulphate and n-tetradecyl sulphate. 3. The number of high-affinity sites and/or association constants for the alkyl sulphates are enhanced by an increase of hydrocarbon length, indicating hydrophobic interactions with the protein. 4. Measurements of the temperature-dependence of the association constants of the high-affinity sites imply that the binding processes are largely entropy-driven. 5. Binding studies in the presence of two ligands show that bilirubin plus Bromophenol Blue and dodecanoate plus Bromophenol Blue can be simultaneously bound by apomyoglobin, but with decreased affinities. By contrast, the apomyoglobin-protoporphyrin IX complex does not react with Bromophenol Blue. 6. Optical-rotatory-dispersion measurements show that the laevorotation of apomyoglobin is increased towards that of metmyglobin in the presence of haemin and protoporphyrin IX. Small changes in the optical-rotatory-dispersion spectrum of apomyoglobin are observed in the presence of the other ligands. 7. It is concluded that the binding sites on apomyoglobin probably do not pre-exist but appear to be moulded from predominantly non-polar amino acid residues by reaction with hydrophobic ligands. 8. Comparison with data in the literature indicates that apomyoglobin on a weight basis has a larger hydrophobic area avaialble for binding of ligands than has human serum albumin. On the other hand, the association constants of serum for the ligands used in this study are generally

  17. Slender body treatment of some specialized problems associated with elliptic-cross-section missile configurations

    NASA Technical Reports Server (NTRS)

    Barger, R. L.

    1977-01-01

    Slender body methods were applied to some specialized problems associated with missile configurations with elliptic cross sections. Expressions are derived for computing the velocity distribution on the nose section when the ellipse eccentricity is varying longitudinally on the missile. The cross flow velocity on a triform fin section is also studied.

  18. Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H + H2 reaction.

    PubMed

    Mielke, Steven L; Schwenke, David W; Peterson, Kirk A

    2005-06-01

    We present a detailed ab initio study of the effect that the Born-Oppenheimer diagonal correction (BODC) has on the saddle-point properties of the H3 system and its isotopomers. Benchmark values are presented that are estimated to be within 0.1 cm(-1) of the complete configuration-interaction limit. We consider the basis set and correlation treatment requirements for accurate BODC calculations, and both are observed to be more favorable than for the Born-Oppenheimer energies. The BODC raises the H + H2 barrier height by 0.1532 kcal/mol and slightly narrows the barrier--with the imaginary frequency increasing by approximately 2%. PMID:15974674

  19. Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H +H2 reaction

    NASA Astrophysics Data System (ADS)

    Mielke, Steven L.; Schwenke, David W.; Peterson, Kirk A.

    2005-06-01

    We present a detailed ab initio study of the effect that the Born-Oppenheimer diagonal correction (BODC) has on the saddle-point properties of the H3 system and its isotopomers. Benchmark values are presented that are estimated to be within 0.1cm-1 of the complete configuration-interaction limit. We consider the basis set and correlation treatment requirements for accurate BODC calculations, and both are observed to be more favorable than for the Born-Oppenheimer energies. The BODC raises the H+H2 barrier height by 0.1532kcal/mol and slightly narrows the barrier—with the imaginary frequency increasing by ˜2%.

  20. Reshaping biological membranes in endocytosis: crossing the configurational space of membrane-protein interactions.

    PubMed

    Simunovic, Mijo; Bassereau, Patricia

    2014-03-01

    Lipid membranes are highly dynamic. Over several decades, physicists and biologists have uncovered a number of ways they can change the shape of membranes or alter their phase behavior. In cells, the intricate action of membrane proteins drives these processes. Considering the highly complex ways proteins interact with biological membranes, molecular mechanisms of membrane remodeling still remain unclear. When studying membrane remodeling phenomena, researchers often observe different results, leading them to disparate conclusions on the physiological course of such processes. Here we discuss how combining research methodologies and various experimental conditions contributes to the understanding of the entire phase space of membrane-protein interactions. Using the example of clathrin-mediated endocytosis we try to distinguish the question 'how can proteins remodel the membrane?' from 'how do proteins remodel the membrane in the cell?' In particular, we consider how altering physical parameters may affect the way membrane is remodeled. Uncovering the full range of physical conditions under which membrane phenomena take place is key in understanding the way cells take advantage of membrane properties in carrying out their vital tasks.

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

    NASA Astrophysics Data System (ADS)

    Bauch, S.; Sørensen, L. K.; Madsen, L. B.

    2014-12-01

    We present a wave-function-based method to solve the time-dependent many-electron Schrödinger equation with special emphasis on strong-field ionization phenomena. The theory builds on the configuration-interaction (CI) approach supplemented by the generalized-active-space concept from quantum chemistry. The latter allows for a controllable reduction in the number of configurations in the CI expansion by imposing restrictions on the active orbital space. The method is similar to the recently formulated time-dependent restricted-active-space CI method [D. Hochstuhl and M. Bonitz, Phys. Rev. A 86, 053424 (2012), 10.1103/PhysRevA.86.053424]. We present details of our implementation and address convergence properties with respect to the active spaces and the associated account of electron correlation in both ground-state and excitation scenarios. We apply the time-dependent generalized-active-space CI theory to strong-field ionization of polar diatomic molecules and illustrate how the method allows us to uncover a strong correlation-induced shift of the preferred direction of emission of photoelectrons.

  2. A 0.15-scale study of configuration effects on the aerodynamic interaction between main rotor and fuselage

    NASA Technical Reports Server (NTRS)

    Trept, Ted

    1984-01-01

    Hover and forward flight tests were conducted to investigate the mutual aerodynamic interaction between the main motor and fuselage of a conventional helicopter configuration. A 0.15-scale Model 222 two-bladed teetering rotor was combined with a 0.15-scale model of the NASA Ames 40x80-foot wind tunnel 1500 horsepower test stand fairing. Configuration effects were studied by modifying the fairing to simulate a typical helicopter forebody. Separation distance between rotor and body were also investigated. Rotor and fuselage force and moment as well as pressure data are presented in graphical and tabular format. Data was taken over a range of thrust coefficients from 0.002 to 0.007. In forward flight speed ratio was varied from 0.1 to 0.3 with shaft angle varying from +4 to -12 deg. The data show that the rotors effect on the fuselage may be considerably more important to total aircraft performance than the effect of the fuselage on the rotor.

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

    SciTech Connect

    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.

  4. Perception as interacting psychophysical functions. Could the configuring of features replace a specialised receptor?

    PubMed

    Booth, David A; Freeman, Richard P J; Konle, Melanie; Wainwright, Clare J; Sharpe, Oliver

    2011-01-01

    This paper illustrates how perception is achieved through interactions among the psychophysical functions of judged features of an object. The theory is that the perceiver places processed features in a multidimensional space of discriminal processes. Each dimension is scaled in units of discrimination performance. The zero coordinate of each feature is its level in an internal standard (norm) established by previous experience of that category of object in context. Experiments are reported which show that one, two, or three concurrent single-featured objects matched the multiple features of another object in two ways. Either stimulation from the two objects had discrimination distances from norm that added, or the stimulation by one object was processed through a concept describing stimulation by the other object. It follows that, in this case, perception via a receptor for the multi-featured object can be replaced by a point of balance among receptors for each single feature. The object with its own receptor is the gustatory stimulant L-glutamic acid as its monosodium salt. The features that stimulate diverse gustatory receptors of their own are sodium chloride, citric acid, sucrose, and caffeine. A more complex approach to dimensional coding was developed earlier for photoreceptors in colour judgments. The present approach is modality independent, mathematically simple, and economical in experimental data.

  5. Probing sd-fp Cross-Shell Interactions via Terminating Configurations in 42,43Sc

    SciTech Connect

    Chiara, C. J.; Devlin, M.; Ideguchi, E.; LaFosse, D.R.; Lerma, F.; Reviol, W.; Ryu, S. K.; Sarantites, D. G.; Pechenaya, O. L.; Baktash, Cyrus; Galindo-Uribarri, Alfredo {nmn}; Carpenter, M. P.; Janssens, R. V.F.; Lauritsen, T.; Lister, C. J.; Reiter, P.; Seweryniak, D.; Fallon, P.; Gorgen, A.; Macchiavelli, A. O.; Rudolph, D.; Stoitcheva, G.; Ormand, W. E.

    2007-01-01

    An experimental study of the lower fp-shell nuclei 42,43Sc was performed via {alpha}pn and {alpha}p evaporation, respectively, from 20Ne + 28Si and 24Mg + 24Mg fusion-evaporation reactions. The experiments were conducted with the Gammasphere and Microball detector arrays. The level schemes of both nuclei have been extended considerably. Terminating states associated with the fn7/2 and d−13/2fn+17/2 configurations were identified in each nuclide, and incorporated into detailed comparisons with neighboring nuclei and with shell model calculations. The energy differences between the terminating states provide a test of the sd−fp cross-shell interactions in these calculations.

  6. Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach

    NASA Astrophysics Data System (ADS)

    Casanova, David

    2014-04-01

    Second-order corrections to the restricted active space configuration interaction (RASCI) with the hole and particle truncation of the excitation operator are developed. Theoretically, the computational cost of the implemented perturbative approach, abbreviated as RASCI(2), grows like its single reference counterpart in MP2. Two different forms of RASCI(2) have been explored, that is the generalized Davidson-Kapuy and the Epstein-Nesbet partitions of the Hamiltonian. The preliminary results indicate that the use of energy level shift of a few tenths of a Hartree might systematically improve the accuracy of the RASCI(2) energies. The method has been tested in the computation of the ground state energy profiles along the dissociation of the hydrogen fluoride and N2 molecules, the computation of correlation energy in the G2/97 molecular test set, and in the computation of excitation energies to low-lying states in small organic molecules.

  7. Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach

    SciTech Connect

    Casanova, David

    2014-04-14

    Second-order corrections to the restricted active space configuration interaction (RASCI) with the hole and particle truncation of the excitation operator are developed. Theoretically, the computational cost of the implemented perturbative approach, abbreviated as RASCI(2), grows like its single reference counterpart in MP2. Two different forms of RASCI(2) have been explored, that is the generalized Davidson-Kapuy and the Epstein-Nesbet partitions of the Hamiltonian. The preliminary results indicate that the use of energy level shift of a few tenths of a Hartree might systematically improve the accuracy of the RASCI(2) energies. The method has been tested in the computation of the ground state energy profiles along the dissociation of the hydrogen fluoride and N{sub 2} molecules, the computation of correlation energy in the G2/97 molecular test set, and in the computation of excitation energies to low-lying states in small organic molecules.

  8. Controls-structures-interaction dynamics during RCS control of the Orbiter/SRMS/SSF configuration

    NASA Astrophysics Data System (ADS)

    Schliesing, J. A.; Shieh, L. S.

    1993-02-01

    During the assembly flights of the Space Station Freedom (SSF), the Orbiter will either dock with the SSF and retract to the final berthed position, or will grapple the SSF using the Shuttle Remote Manipulator System (SRMS) and maneuver the SRMS coupled vehicles to their final berthed position. The SRMS method is expected to take approximately one to one and a half hours to complete and require periodic attitude corrections by either the Orbiter or the SSF reaction control system (RCS) or continuous control by a control moment gyro (CMG) system with RCS desaturation as required. Free drift of the attached vehicles is not currently thought to be acceptable because the desired system attitude will quickly deteriorate due to unbalanced gravity gradient and aerodynamic torques resulting in power generation problems, thermodynamic control problems, and communications problems. This paper deals with the simulation and control of the SRMS during trunnion/latch interaction dynamics and during RCS maneuvers. The SRMS servo drive joints have highly non-linear elastic characteristics which tend to degrade sensitive control strategies. In addition the system natural frequencies are extremely low and depend on the drive joint deflections and SRMS geometric position. The lowest mean period of oscillation for the Orbiter/SRMS/SSF(MB6) system in brakes hold mode positioned near the final berthed position is approximately 120 seconds. A detailed finite element model of the SRMS has been developed and used in a newly developed SRMS systems dynamics simulation to investigate the non-linear transient response dynamics of the Orbiter/SRMS/SSF systems. The present SRMS control strategy of brakes only recommended by the Charles Draper Labs is contrasted with a robust controller developed by the authors. The robust controller uses an optimal inear quadratic regulator (LQR) to optimally place the closed-loop poles of a multivariable continuous-time system within the common region of an

  9. Controls-structures-interaction dynamics during RCS control of the Orbiter/SRMS/SSF configuration

    NASA Technical Reports Server (NTRS)

    Schliesing, J. A.; Shieh, L. S.

    1993-01-01

    During the assembly flights of the Space Station Freedom (SSF), the Orbiter will either dock with the SSF and retract to the final berthed position, or will grapple the SSF using the Shuttle Remote Manipulator System (SRMS) and maneuver the SRMS coupled vehicles to their final berthed position. The SRMS method is expected to take approximately one to one and a half hours to complete and require periodic attitude corrections by either the Orbiter or the SSF reaction control system (RCS) or continuous control by a control moment gyro (CMG) system with RCS desaturation as required. Free drift of the attached vehicles is not currently thought to be acceptable because the desired system attitude will quickly deteriorate due to unbalanced gravity gradient and aerodynamic torques resulting in power generation problems, thermodynamic control problems, and communications problems. This paper deals with the simulation and control of the SRMS during trunnion/latch interaction dynamics and during RCS maneuvers. The SRMS servo drive joints have highly non-linear elastic characteristics which tend to degrade sensitive control strategies. In addition the system natural frequencies are extremely low and depend on the drive joint deflections and SRMS geometric position. The lowest mean period of oscillation for the Orbiter/SRMS/SSF(MB6) system in brakes hold mode positioned near the final berthed position is approximately 120 seconds. A detailed finite element model of the SRMS has been developed and used in a newly developed SRMS systems dynamics simulation to investigate the non-linear transient response dynamics of the Orbiter/SRMS/SSF systems. The present SRMS control strategy of brakes only recommended by the Charles Draper Labs is contrasted with a robust controller developed by the authors. The robust controller uses an optimal inear quadratic regulator (LQR) to optimally place the closed-loop poles of a multivariable continuous-time system within the common region of an

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

    NASA Technical Reports Server (NTRS)

    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.

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

    SciTech Connect

    Tachikawa, Masanori

    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.

  12. Electronic circular dichroism of highly conjugated π-systems: breakdown of the Tamm-Dancoff/configuration interaction singles approximation.

    PubMed

    Bannwarth, Christoph; Grimme, Stefan

    2015-04-16

    We show that the electronic circular dichroism (ECD) of delocalized π-systems represents a worst-case scenario for Tamm-Dancoff approximated (TDA) linear response methods. We mainly consider density functional theory (TDA-DFT) variants together with range-separated hybrids, but the conclusions also apply for other functionals as well as the configuration interaction singles (CIS) approaches. We study the effect of the TDA for the computation of ECD spectra in some prototypical extended π-systems. The C76 fullerene, a chiral carbon nanotube fragment, and [11]helicene serve as model systems for inherently chiral, π-chromophores. Solving the full linear response problem is inevitable in order to obtain accurate ECD spectra for these systems. For the C76 fullerene and the nanotube fragment, TDA and CIS approximated methods yield spectra in the origin-independent velocity gauge formalism of incorrect sign which would lead to the assignment of the opposite (wrong) absolute configuration. As a counterexample, we study the ECD of an α-helix polypeptide chain. Here, the lowest-energy transitions are dominated by localized excitations within the individual peptide units, and TDA methods perform satisfactorily. The results may have far-reaching implications for simple semiempirical methods which often employ TDA and CIS for huge molecules. Our recently presented simplified time-dependent DFT approach proves to be an excellent low-cost linear response method which together with range-separated density functionals like ωB97X-D3 produces ECD spectra in very good agreement with experiment. PMID:25798823

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

    SciTech Connect

    Deng, Banglin; Jiang, Gang; Zhang, Chuanyu

    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.

  14. Report on subcontract from Lawrence Livermore National Lab, "Development of Large-Dimension Configuration-Interaction Shell-Model Code"

    SciTech Connect

    Johnson, C W

    2012-01-24

    The project period was devoted to several developments in the technical capabilities of the BIGSTIC large-dimension configuration-interaction shell-model code, written in Fortran 90. The specific computational goals for the project period were: (1) store Lanczos vectors on core in RAM to minimize I/O; (2) rewrite reorthogonalization with Lanczos vectors stored in core, consult with personnel at LLNL, LBL, ORNL, Iowa State University to maximize performance; (3) restrict creation of N-body jumps to those needed by an individual node; and (4) distribute 3-body interaction over many cores. Significant progress was made towards these goals, especially (1) and (2), although in the process they discovered intermediate tasks that had to be accomplished first. The achievements were as follows - I put into place structures and algorithms to facility fragmenting very large-dimension Lanczos intermediate vectors. Only by fragmenting the vectors can we carry out (1) and (2). In addition, I reorganized the action of the Hamiltonian matrix and created a new division of operations for MPI. Based upon earlier work, I made plans of a revised algorithm for distribution of work with MPI, with a particular eye towards breaking up the Lanczos vectors. I introduce a new derived type (opbundles) which collects the parameters for the Hamiltonian, and rewrote the application routines to use it. It has been validated and verified. I made progress towards revised MPI parallelization. Using the opbundles, I was able to compute a distribution of work over compute nodes, which should be very efficient. This new distribution is easier to derive and more efficient, in principle, than the old distribution. Furthermore, it should make applications with fragmented Lanczos vectors easier. Implementation is still in progress.

  15. Comparison of the quadratic configuration interaction and coupled cluster approaches to electron correlation including the effect of triple excitations

    NASA Technical Reports Server (NTRS)

    Taylor, Peter R.; Lee, Timothy J.; Rendell, Alistair P.

    1990-01-01

    The recently proposed quadratic configuration interaction (QCI) method is compared with the more rigorous coupled cluster (CC) approach for a variety of chemical systems. Some of these systems are well represented by a single-determinant reference function and others are not. The finite order singles and doubles correlation energy, the perturbational triples correlation energy, and a recently devised diagnostic for estimating the importance of multireference effects are considered. The spectroscopic constants of CuH, the equilibrium structure of cis-(NO)2 and the binding energies of Be3, Be4, Mg3, and Mg4 were calculated using both approaches. The diagnostic for estimating multireference character clearly demonstrates that the QCI method becomes less satisfactory than the CC approach as non-dynamical correlation becomes more important, in agreement with a perturbational analysis of the two methods and the numerical estimates of the triple excitation energies they yield. The results for CuH show that the differences between the two methods become more apparent as the chemical systems under investigation becomes more multireference in nature and the QCI results consequently become less reliable. Nonetheless, when the system of interest is dominated by a single reference determinant both QCI and CC give very similar results.

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

    PubMed

    Chen, Hung-Cheng; Hsu, Chao-Ping

    2005-12-29

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

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

    PubMed

    Krause, Pascal; Schlegel, H Bernhard

    2014-11-01

    The strong field ionization rates for ethylene, trans 1,3-butadiene, and trans,trans 1,3,5-hexatriene have been calculated using time-dependent configuration interaction with single excitations and a complex absorbing potential (TDCIS-CAP). The calculations used the aug-cc-pVTZ basis set with a large set of diffuse functions (3 s, 2 p, 3 d, and 1 f) on each atom. The absorbing boundary was placed 3.5 times the van der Waals radius from each atom. The simulations employed a seven-cycle cosine squared pulse with a wavelength of 800 nm. Ionization rates were calculated for intensities ranging from 0.3 × 10(14) W/cm(2) to 3.5 × 10(14) W/cm(2). Ionization rates along the molecular axis increased markedly with increasing conjugation length. By contrast, ionization rates perpendicular to the molecular axis were almost independent of the conjugation length. PMID:25381499

  18. Transonic Navier-Stokes computations of strake-generated vortex interactions for a fighter-like configuration

    NASA Technical Reports Server (NTRS)

    Reznick, Steve

    1988-01-01

    Transonic Euler/Navier-Stokes computations are accomplished for wing-body flow fields using a computer program called Transonic Navier-Stokes (TNS). The wing-body grids are generated using a program called ZONER, which subdivides a coarse grid about a fighter-like aircraft configuration into smaller zones, which are tailored to local grid requirements. These zones can be either finely clustered for capture of viscous effects, or coarsely clustered for inviscid portions of the flow field. Different equation sets may be solved in the different zone types. This modular approach also affords the opportunity to modify a local region of the grid without recomputing the global grid. This capability speeds up the design optimization process when quick modifications to the geometry definition are desired. The solution algorithm embodied in TNS is implicit, and is capable of capturing pressure gradients associated with shocks. The algebraic turbulence model employed has proven adequate for viscous interactions with moderate separation. Results confirm that the TNS program can successfully be used to simulate transonic viscous flows about complicated 3-D geometries.

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

    SciTech Connect

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

    2014-12-29

    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.

  20. Dyson orbitals of N2O: electron momentum spectroscopy and symmetry adapted cluster-configuration interaction calculations.

    PubMed

    Miao, Y R; Ning, C G; Liu, K; Deng, J K

    2011-05-28

    Electron momentum spectroscopy and symmetry adapted cluster-configuration interaction (SAC-CI) theory were combined to study electron correlation effects in nitrous oxide molecule (N(2)O). The SAC-CI General-R method accurately reproduced the experimental ionization spectrum. This bench-marked method was also introduced for calculating the momentum distributions of N(2)O Dyson orbitals. Several calculated momentum distributions with different theoretical methods were compared with the high resolution experimental results. In the outer-valence region, Hartree-Fock (HF), density functional theory (DFT), and SAC-CI theory can well describe the experimental momentum distributions. SAC-CI presented a best performance among them. In the inner-valence region, HF and DFT cannot work well due to the severe breaking of the molecular orbital picture, while SAC-CI still produced an excellent description of experimental momentum profiles because it can accurately take into account electron correlations. Moreover, the thermally averaged calculation showed that the geometrical changes induced by the vibration at room temperature have no noticeable effects on momentum distribution of valence orbitals of N(2)O.

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

    SciTech Connect

    Krause, Pascal; Schlegel, H. Bernhard

    2014-11-07

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

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

    SciTech Connect

    Zhang, Xing; Herbert, John M.

    2014-08-14

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

  3. Configuration interaction calculations of positron binding to molecular oxides and hydrides and its effect on spectroscopic constants

    NASA Astrophysics Data System (ADS)

    Buenker, Robert J.; Liebermann, Heinz-Peter

    2008-02-01

    Ab initio multireference single- and double-excitation configuration interaction (MRD-CI) calculations have been carried out for magnesium oxide (MgO) and lithium oxide (LiO) and their positronic complexes. These results are compared with previous theoretical data obtained earlier for beryllium oxide (BeO) and the series of alkali hydrides with and without an additional positron. Potential curves have been constructed for each of the systems, MgO, e +MgO, LiO and e +LiO. Positron affinities (PAs) of 0.472 eV and 0.304 eV, respectively, have been computed for the ground states of MgO and LiO. Because of the relatively low ionization potential of the Li atom, it is found that the dissociation limit in the latter case is Li + + PsO (Oe +e -), whereas it is Mg + e +O in the former case, in close analogy to what has been found for e +BeO. Significant changes in bond lengths, vibrational frequencies and dissociation energies are indicated as a result of binding a positron to each of these oxides as well as to the alkali hydrides studied earlier. The general trend observed is toward increased bond length and decreased frequency as a result of attaching a positron to these systems in their various low-lying electronic states.

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

    DOE PAGES

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

    2014-12-29

    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 agreementmore » 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.« less

  5. Temporary Stabilization with External Fixator in ‘Tripolar’ Configuration in Two Steps Treatment of Tibial Pilon Fractures

    PubMed Central

    Daghino, Walter; Messina, Marco; Filipponi, Marco; Alessandro, Massè

    2016-01-01

    Background: The tibial pilon fractures represent a complex therapeutic problem for the orthopedic surgeon, given the frequent complications and outcomes disabling. The recent medical literature indicates that the best strategy to reduce amount of complications in tibial pilon fractures is two-stages procedure. We describe our experience in the primary stabilization of these fractures. Methods: We treated 36 cases with temporary external fixation in a simple configuration, called "tripolar": this is an essential structure (only three screws and three rods), that is possible to perform even without the availability of X-rays and with simple anesthesia or sedation. Results: We found a sufficient mechanical stability for the nursing post-operative, in absence of intraoperative and postoperative problems. The time between trauma and temporary stabilization ranged between 3 and 144 hours; surgical average time was 8.4 minutes. Definitive treatment was carried out with a delay of a minimum of 4 and a maximum of 15 days from the temporary stabilization, always without problems, both in case of ORIF (open reduction, internal fixation) or circular external fixation Conclusion: Temporary stabilization with external fixator in ‘tripolar’ configuration seems to be the most effective strategy in two steps treatment of tibial pilon fractures. These preliminary encouraging results must be confirmed by further studies with more cases. PMID:27123151

  6. Step-feed biofiltration: a low cost alternative configuration for off-gas treatment.

    PubMed

    Estrada, José M; Quijano, Guillermo; Lebrero, Raquel; Muñoz, Raúl

    2013-09-01

    Clogging due to biomass accumulation and the loss of structural stability of the packing media are common operational drawbacks of standard gas biofiltration inherent to the traditional biofilter design, which result in prohibitive pressure drop buildups and media channeling. In this work, an innovative step-feed biofilter configuration, with the air emission supplied in either two or three locations along the biofilter height, was tested and compared with a standard biofilter using toluene as a model pollutant and two packing materials: compost and perlite. When using compost, the step-feed biofilter supported similar elimination capacities (EC ≈ 80 g m(-3) h(-1)) and CO2 production rates (200 g m(-3) h(-1)) to those achieved in the standard biofilter. However, while the pressure drop in the step-feed system remained below 300 Pa m bed(-1) for 61 days, the standard biofilter reached this value in only 14 days and 4000 Pa m bed(-1) by day 30, consuming 75% more compression energy throughout the entire operational period. Operation with perlite supported lower ECs compared to compost in both the step-feed and standard biofilters (≈ 30 g m(-3) h(-1)), probably due to the high indigenous microbial diversity present in this organic packing material. The step-feed biofilter exhibited 65% lower compression energy requirements than the standard biofilter during operation with perlite, while supporting similar ECs. In brief, step-feed biofiltration constitutes a promising operational strategy capable of drastically reducing the operating costs of biofiltration due to a reduced energy consumption and an increased packing material lifespan. PMID:23764582

  7. Step-feed biofiltration: a low cost alternative configuration for off-gas treatment.

    PubMed

    Estrada, José M; Quijano, Guillermo; Lebrero, Raquel; Muñoz, Raúl

    2013-09-01

    Clogging due to biomass accumulation and the loss of structural stability of the packing media are common operational drawbacks of standard gas biofiltration inherent to the traditional biofilter design, which result in prohibitive pressure drop buildups and media channeling. In this work, an innovative step-feed biofilter configuration, with the air emission supplied in either two or three locations along the biofilter height, was tested and compared with a standard biofilter using toluene as a model pollutant and two packing materials: compost and perlite. When using compost, the step-feed biofilter supported similar elimination capacities (EC ≈ 80 g m(-3) h(-1)) and CO2 production rates (200 g m(-3) h(-1)) to those achieved in the standard biofilter. However, while the pressure drop in the step-feed system remained below 300 Pa m bed(-1) for 61 days, the standard biofilter reached this value in only 14 days and 4000 Pa m bed(-1) by day 30, consuming 75% more compression energy throughout the entire operational period. Operation with perlite supported lower ECs compared to compost in both the step-feed and standard biofilters (≈ 30 g m(-3) h(-1)), probably due to the high indigenous microbial diversity present in this organic packing material. The step-feed biofilter exhibited 65% lower compression energy requirements than the standard biofilter during operation with perlite, while supporting similar ECs. In brief, step-feed biofiltration constitutes a promising operational strategy capable of drastically reducing the operating costs of biofiltration due to a reduced energy consumption and an increased packing material lifespan.

  8. Cancer treatment by photothermal, photochemical, and photobiological interactions

    NASA Astrophysics Data System (ADS)

    Chen, Wei R.; Korbelik, Mladen; Liu, Hong; Nordquist, Robert E.

    2005-01-01

    Laser tissue interactions hold great promise in cancer treatment. Photothermal interaction aims at the direct cell destruction through the increase of local tissue temperature, while photochemical interaction aims at the cell destruction using free radicals produced through the activation of photosensitizers in the target tissue. Photobiological interaction can target the immune host system to induce long-term control. Photothermal and photochemical interactions can be significantly enhanced by photobiological interaction through the use of immunoadjuvants. In our experiments, three different immunoadjuvants, complete Freund"s adjuvant (CF), incomplete Freund"s adjuvant (IF), and c-parvum (CP), were used in the treatment of metastatic mammary tumors in conjunction with photothermal interaction. In addition, a specific adjuvant, Glycated chitosan (GC), has been used in combination with photodynamic therapy (PDT) in the treatment of mouse tumors. In the treatment of rat tumors, CF, IF and CP raised the cure-rates from 0% to 18%, 7% and 9%, respectively. In comparison, GC resulted in a 29% long-term survival. In the treatment of EMT6 mammary sarcoma in mice, GC of 0.5% and 1.5% concentrations increased the cure rates of Photofrin-based PDT treatment from 38% to 63% and 75%, respectively. In the treatment of Line 1 lung adenocarcinoma in mice, a 1.67% GC solution enabled a non-curative mTHPC-based PDT to cure a 37% of the tumor bearing mice.

  9. Solution of the Euler equations with viscous-inviscid interaction for high Reynolds number transonic flow past wing/body configurations

    NASA Technical Reports Server (NTRS)

    Koenig, Keith

    1986-01-01

    The theoretical and numerical bases of a program for the solution of the Euler equations with viscous-inviscid interaction for high Reynolds number transonic flow past wing/body configurations are explained. The emphasis is upon the logic behind the equation development. The program is fully detailed so that the user can quickly become familiar with its operation.

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

    PubMed

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

    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 (1)A1 (higher oscillator strength) and (1)B2 (lower oscillator strength) symmetries, respectively. The detailed analysis of the vibrational structure of the 2(2)B1 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 3b13s and 6b23s (valence shell numbering) Rydberg states have been obtained and compared with the corresponding ionic limit structures.

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

    SciTech Connect

    Palmer, Michael H. Ridley, Trevor E-mail: vronning@phys.au.dk E-mail: marcello.coreno@elettra.eu E-mail: malgorzata.biczysko@sns.it; Hoffmann, Søren Vrønning E-mail: vronning@phys.au.dk E-mail: marcello.coreno@elettra.eu E-mail: malgorzata.biczysko@sns.it Jones, Nykola C. E-mail: vronning@phys.au.dk E-mail: marcello.coreno@elettra.eu E-mail: malgorzata.biczysko@sns.it; Coreno, Marcello E-mail: vronning@phys.au.dk E-mail: marcello.coreno@elettra.eu E-mail: malgorzata.biczysko@sns.it; Grazioli, Cesare; Zhang, Teng; 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.

  12. Photodetachment of negative helium ions below and above the 1s ionization threshold: A complex scaled configuration-interaction approach

    SciTech Connect

    Sanz-Vicario, Jose Luis; Lindroth, Eva; Brandefelt, Nicklas

    2002-11-01

    The photodetachment of the metastable He{sup -} 1s2s2p {sup 4}P{sup o} state has been calculated in two photon energy regions of interest: the first, named here as energy region I, below the double photoionization threshold He{sup +}(n=1), involving outer-shell ionization and doubly excited states of He{sup -}, and the second, named here as region II, above the He{sup -} 1s ionization threshold and below the He{sup +}(n=2) threshold, involving K-shell detachment and triply excited states of a He{sup -} ''hollow ion.'' We have implemented an ab initio three-electron configuration-interaction method in the LS-coupling scheme combined with complex scaling to obtain resonance positions and widths and the photodetachment cross sections. We have revisited region I, although widely studied before, as a test of our method. Notwithstanding some small discrepancies, our complex scaling results compare well with the previously published results and also add new understanding to some features in the cross section. Our emphasis is given to K-shell photodetachment in photon energy region II, where comparison is made with two other recent theoretical calculations that use completely different methods, and that were in dispute. We also compare with a very recent experiment for the He{sup -} K-shell photodetachment, which displays three major features; a broad nonresonant hump after the He 2s2p {sup 3}P{sup o} threshold and two other peaks. A complex scaling analysis of prominent structures in the photodetachment spectra in region II, previously claimed to be nonresonant structures, leads to a different conclusion; i.e., they are all true triply excited-state resonances, and two of them correspond to the peaks observed experimentally.

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

    NASA Astrophysics Data System (ADS)

    Arulmozhiraja, Sundaram; Coote, Michelle L.; Hasegawa, Jun-ya

    2015-11-01

    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∗ state agrees well with the experimental value. A recent study by Pratt and co-workers concluded that significant mixing of π-π∗ and n-π∗ 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-1 band in the S1←S0 transition when compared to that of the zero-point level of the S1 state. The present study, however, shows that all the four lowest lying excited states, 1Lb π-π∗, 1La π-π∗, n-π∗, and π-σ∗, 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-1 band in the S1←S0 transition benefits from this four-state mixing and this can explain the change in magnitude and direction of the dipole moment of the S1 excited vibrational level. This multistate mixing, and especially the involvement of π-σ∗ 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.

  14. Polarizabilities and first hyperpolarizabilities of HF, Ne, and BH from full configuration interaction and coupled cluster calculations

    NASA Astrophysics Data System (ADS)

    Larsen, Helena; Olsen, Jeppe; Hättig, Christof; Jørgensen, Poul; Christiansen, Ove; Gauss, Jürgen

    1999-08-01

    Static and frequency-dependent polarizabilities and first hyperpolarizabilities have been calculated for HF and Ne using full configuration interaction (FCI) and a hierarchy of coupled cluster models: coupled cluster singles (CCS), an approximate coupled cluster singles and doubles model (CC2), coupled cluster singles and doubles (CCSD), an approximate coupled cluster singles, doubles, and triples model (CC3), and coupled cluster singles, doubles, and triples (CCSDT). A previous study of BH concerning FCI benchmarking has been extended to include CC3 and static CCSDT values. Systematic improvements of the polarizabilities and the hyperpolarizabilities are found going from CCS to CCSD and from CCSD to CC3 or CCSDT. Little or no improvement of the polarizabilities and no improvement of the hyperpolarizabilities are seen when going from CCS to CC2. The CCSD results represent a significant improvement over CCS and CC2 but are again surpassed by the CC3 results which agree very well with the FCI values. The relative error for the static polarizability at the CC3 level is 0.11% for Ne and, respectively, 0.16% and 0.20% for αxx and αzz of HF. For βzzz and βzxx the errors are 0.50% and 1.7%, respectively. Only in the challenging case of BH does CCSDT improve the CC3 values. The dispersion for the polarizabilities and hyperpolarizabilities is predicted with increasing accuracy in the CCS-CC2-CCSD-CC3 sequence as expected from the increasing accuracy of the electronic excitation energies. For all molecules the effect of orbital relaxation has been investigated for the static properties. The inclusion of orbital relaxation gives results that are somewhat different from the unrelaxed results but are in general no improvement.

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

    PubMed

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

    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 (1)A1 (higher oscillator strength) and (1)B2 (lower oscillator strength) symmetries, respectively. The detailed analysis of the vibrational structure of the 2(2)B1 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 3b13s and 6b23s (valence shell numbering) Rydberg states have been obtained and compared with the corresponding ionic limit structures. PMID:26520509

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

    SciTech Connect

    Arulmozhiraja, Sundaram Coote, Michelle L.; Hasegawa, Jun-ya

    2015-11-28

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

  17. Hybrid, Y-configured, dual stent-assisted coil embolization in the treatment of wide-necked bifurcation aneurysms

    PubMed Central

    Balli, Tugsan; Aksungur, Erol H

    2015-01-01

    In Y-stenting, stabilization of the first stent may be problematic as in some cases it migrates during second stent insertion. This report evaluates the safety and effectiveness of the technique and presents the long-term results of hybrid, Y-configured, dual stent-assisted coil embolization in the treatment of wide-necked bifurcation aneurysms. We retrospectively evaluated the patients treated endovascularly due to cerebral aneurysms. Twenty patients treated with hybrid Y-stent-assisted coil embolization were enrolled in the study. In hybrid stenting, an open-cell intracranial stent (Neuroform) was used as a first stent to prevent stent migration. A closed-cell stent (Enterprise or Acclino) was used as a second stent and the aneurysm was embolized with coils between the stent struts. In all patients, hybrid Y-stenting and coil embolization were accomplished successfully. No stent migration occurred. Clinically, neither symptomatic neurologic complication nor death was seen. Of 20 wide-necked bifurcation aneurysms, nine were at the basilar tip, while seven were at the middle cerebral artery and three at the anterior communicating artery. In one patient, the aneurysm was at the A2-3 junction of the anterior cerebral artery. One of the patients had a subarachnoid hemorrhage. The mean angiographic follow-up was 25.6 months. No in-stent stenosis was seen in any of the patients and recanalization in only one. Hybrid, Y-configured, dual stent-assisted coil embolization is a safe and effective method in the treatment of wide-necked bifurcation aneurysms to prevent stent migration and aneurysm recanalization, and is a viable alternative to microsurgery. PMID:25934772

  18. Between difference and belonging: configuring self and others in inpatient treatment for eating disorders.

    PubMed

    Eli, Karin

    2014-01-01

    Dedicated inpatient care for eating disorders has profound impact on patients' embodied practices and lived realities. Analyses of inpatients' accounts have shown that participants endorse complex and conflicting attitudes toward their experiences in eating disorders wards, yet the apparent ambivalence that characterizes inpatient experiences has not been subject to critical examination. This paper examines the narrated experiences of 13 participants (12 women and one man; age 18-38 years at first interview) with past or present anorexia nervosa, bulimia nervosa, or eating disorder not otherwise specified, who had been hospitalized in an inpatient eating disorders ward for adults in central Israel. The interviews, which took place in 2005-2006, and again in 2011, were part of a larger longitudinal study exploring the subjective experiences of eating disorders and recovery among Israeli adults. Employing qualitative analysis, this study finds that the participants' accounts were concerned with dynamics of difference and belonging, as they played out in various aspects of inpatient care, including diagnosis, treatment, relationships with fellow patients and staff, and everyday life in hospital. Notably, participants simultaneously defined themselves as connected to, but also distinct from, the eating disordered others who formed their reference group at the ward. Through negotiating a protectively ambivalent positioning, participants recognized their eating disordered identities and connected with others on the ward, while also asserting their non-disordered individuality and distancing themselves from the potential dangers posed by 'excessive' belonging. The paper suggests that this ambivalent positioning can usefully be understood through the anthropological concept of liminality: being both a part of and apart from one's community.

  19. Between Difference and Belonging: Configuring Self and Others in Inpatient Treatment for Eating Disorders

    PubMed Central

    Eli, Karin

    2014-01-01

    Dedicated inpatient care for eating disorders has profound impact on patients' embodied practices and lived realities. Analyses of inpatients' accounts have shown that participants endorse complex and conflicting attitudes toward their experiences in eating disorders wards, yet the apparent ambivalence that characterizes inpatient experiences has not been subject to critical examination. This paper examines the narrated experiences of 13 participants (12 women and one man; age 18–38 years at first interview) with past or present anorexia nervosa, bulimia nervosa, or eating disorder not otherwise specified, who had been hospitalized in an inpatient eating disorders ward for adults in central Israel. The interviews, which took place in 2005–2006, and again in 2011, were part of a larger longitudinal study exploring the subjective experiences of eating disorders and recovery among Israeli adults. Employing qualitative analysis, this study finds that the participants' accounts were concerned with dynamics of difference and belonging, as they played out in various aspects of inpatient care, including diagnosis, treatment, relationships with fellow patients and staff, and everyday life in hospital. Notably, participants simultaneously defined themselves as connected to, but also distinct from, the eating disordered others who formed their reference group at the ward. Through negotiating a protectively ambivalent positioning, participants recognized their eating disordered identities and connected with others on the ward, while also asserting their non-disordered individuality and distancing themselves from the potential dangers posed by ‘excessive’ belonging. The paper suggests that this ambivalent positioning can usefully be understood through the anthropological concept of liminality: being both a part of and apart from one's community. PMID:25210886

  20. Cost estimation and economical evaluation of three configurations of activated sludge process for a wastewater treatment plant (WWTP) using simulation

    NASA Astrophysics Data System (ADS)

    Jafarinejad, Shahryar

    2016-07-01

    The activated sludge (AS) process is a type of suspended growth biological wastewater treatment that is used for treating both municipal sewage and a variety of industrial wastewaters. Economical modeling and cost estimation of activated sludge processes are crucial for designing, construction, and forecasting future economical requirements of wastewater treatment plants (WWTPs). In this study, three configurations containing conventional activated sludge (CAS), extended aeration activated sludge (EAAS), and sequencing batch reactor (SBR) processes for a wastewater treatment plant in Tehran city were proposed and the total project construction, operation labor, maintenance, material, chemical, energy and amortization costs of these WWTPs were calculated and compared. Besides, effect of mixed liquor suspended solid (MLSS) amounts on costs of WWTPs was investigated. Results demonstrated that increase of MLSS decreases the total project construction, material and amortization costs of WWTPs containing EAAS and CAS. In addition, increase of this value increases the total operation, maintenance and energy costs, but does not affect chemical cost of WWTPs containing EAAS and CAS.

  1. The Regression Trunk Approach to Discover Treatment Covariate Interaction

    ERIC Educational Resources Information Center

    Dusseldorp, Elise; Meulman, Jacqueline J.

    2004-01-01

    The regression trunk approach (RTA) is an integration of regression trees and multiple linear regression analysis. In this paper RTA is used to discover treatment covariate interactions, in the regression of one continuous variable on a treatment variable with "multiple" covariates. The performance of RTA is compared to the classical method of…

  2. Electronically Excited States of Higher Acenes up to Nonacene: A Density Functional Theory/Multireference Configuration Interaction Study.

    PubMed

    Bettinger, Holger F; Tönshoff, Christina; Doerr, Markus; Sanchez-Garcia, Elsa

    2016-01-12

    While the optical spectra of the acene series up to pentacene provide textbook examples for the annulation principle, the spectra of the larger members are much less understood. The present work provides an investigation of the optically allowed excited states of the acene series from pentacene to nonacene, the largest acene observed experimentally, using the density functional based multireference configuration method (DFT/MRCI). For this purpose, the ten lowest energy states of the B2u and B3u irreducible representations were computed. In agreement with previous computational investigations, the electronic wave functions of the acenes acquire significant multireference character with increasing acene size. The HOMO → LUMO excitation is the major contributor to the (1)La state (p band, B2u) also for the larger acenes. The oscillator strength decreases with increasing length. The (1)Lb state (α band, B3u), so far difficult to assign for the larger acenes due to overlap with photoprecursor bands, becomes almost insensitive to acene length. The (1)Bb state (β band, B3u) also moves only moderately to lower energy with increasing acene size. Excited states of B3u symmetry that formally result from double excitations involving HOMO, HOMO-1, LUMO, and LUMO+1 decrease in energy much faster with system size. One of them (D1) has very small oscillator strength but becomes almost isoenergetic with the (1)La state for nonacene. The other (D2) also has low oscillator strength as long as it is higher in energy than (1)Bb. Once it is lower in energy than the (1)Bb state, both states interact strongly resulting in two states with large oscillator strengths. The emergence of two strongly absorbing states is in agreement with experimental observations. The DFT/MRCI computations reproduce experimental excitation energies very well for pentacene and hexacene (within 0.1 eV). For the larger acenes deviations are larger (up to 0.2 eV), but qualitative agreement is observed. PMID

  3. An optimized full-configuration-interaction nuclear orbital approach to a "hard-core" interaction problem: application to (3He)(N)-Cl2(B) clusters (N < or = 4).

    PubMed

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

    2009-11-21

    An efficient full-configuration-interaction nuclear orbital treatment has been recently developed as a benchmark quantum-chemistry-like method to calculate ground and excited "solvent" energies and wave functions in small doped DeltaE(est) clusters (N < or = 4) [M. P. de Lara-Castells, G. Delgado-Barrio, P. Villarreal, and A. O. Mitrushchenkov, J. Chem. Phys. 125, 221101 (2006)]. Additional methodological and computational details of the implementation, which uses an iterative Jacobi-Davidson diagonalization algorithm to properly address the inherent "hard-core" He-He interaction problem, are described here. The convergence of total energies, average pair He-He interaction energies, and relevant one- and two-body properties upon increasing the angular part of the one-particle basis set (expanded in spherical harmonics) has been analyzed, considering Cl(2) as the dopant and a semiempirical model (T-shaped) He-Cl(2)(B) potential. Converged results are used to analyze global energetic and structural aspects as well as the configuration makeup of the wave functions, associated with the ground and low-lying "solvent" excited states. Our study reveals that besides the fermionic nature of (3)He atoms, key roles in determining total binding energies and wave-function structures are played by the strong repulsive core of the He-He potential as well as its very weak attractive region, the most stable arrangement somehow departing from the one of N He atoms equally spaced on equatorial "ring" around the dopant. The present results for N = 4 fermions indicates the structural "pairing" of two (3)He atoms at opposite sides on a broad "belt" around the dopant, executing a sort of asymmetric umbrella motion. This pairing is a compromise between maximizing the (3)He-(3)He and the He-dopant attractions, and suppressing at the same time the "hard-core" repulsion. Although the He-He attractive interaction is rather weak, its contribution to the total energy is found to scale as a

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

    NASA Astrophysics Data System (ADS)

    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

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

    SciTech Connect

    Kleinschmidt, Martin; Marian, Christel M.; Wüllen, Christoph van

    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

  6. Intersystem-crossing and phosphorescence rates in fac-IrIII(ppy)3: A theoretical study involving multi-reference configuration interaction wavefunctions

    NASA Astrophysics Data System (ADS)

    Kleinschmidt, Martin; van Wüllen, Christoph; Marian, Christel M.

    2015-03-01

    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)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)3 is C3 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)3. For the S1↝T1 non-radiative transition, we compute a rate constant of kISC = 6.9 × 1012 s-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 T1 state, the T1 → S0 transition densities are localized on one of the phenylpyridyl moieties. In our best quantum chemical model, we obtain phosphorescence

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

    NASA Astrophysics Data System (ADS)

    Chattopadhyay, S.; Bauch, S.; Madsen, L. B.

    2015-12-01

    We numerically study models of H2 and LiH molecules, aligned collinearly with the linear polarization of the external field, to elucidate the possible role of correlation in the enhanced-ionization (EI) phenomena. Correlation is considered at different levels of approximation with the time-dependent generalized-active-space configuration-interaction method. The results of our studies show that enhanced ionization occurs in multielectron molecules and that correlation is important, and they also demonstrate significant deviations between the results of the single-active-electron approximation and more accurate configuration-interaction methods. We further investigate the role of low-lying excited states in the EI phenomena. With the inclusion of correlation we show strong carrier-envelope-phase effects in the enhanced ionization of the asymmetric heteronuclear LiH -like molecule. The correlated calculation shows an intriguing feature of crossover in enhanced ionization with two carrier-envelope phases at critical internuclear separation.

  8. A novel process configuration for anaerobic digestion of source-sorted household waste using hyper-thermophilic post-treatment.

    PubMed

    Hartmann, Hinrich; Ahring, Birgitte K

    2005-06-30

    A novel reactor configuration was investigated for anaerobic digestion (AD) of the organic fraction of municipal solid waste (OFMSW). An anaerobic hyper-thermophilic (68 degrees C) reactor R68 was implemented as a post-treatment step for the effluent of a thermophilic reactor R1 (55 degrees C) in order to enhance hydrolysis of recalcitrant organic matter, improve sanitation and ease the stripping of ammonia from the reactor. The efficiency of the combined system was studied in terms of methane yield, volatile solids (VS) reduction, and volatile fatty acid (VFA) production at different hydraulic retention times (HRT). A single-stage thermophilic (55 degrees C) reactor R2 was used as control. VS reduction and biogas yield of the combined system was 78-89% and 640-790 mL/g VS, respectively. While the VS reduction in the combined system was up to 7% higher than in the single-stage treatment, no increase in methane yield was observed. Shifting the HRT of the hyper-thermophilic reactor from 5 days to 3 days resulted in a drop in the methanogenic activity in the hydrolysis reactor to a minimum. Operation of R68 at HRTs of 24-48 h was sufficient to achieve high VS conversion into VFAs. Removal of pathogens was enhanced by the hyper-thermophilic post-treatment. 7% of the ammonia load was removed in the hyper-thermophilic reactor with a flow of headspace gas through the reactor equivalent to four times the biogas flow produced in reactor R1.

  9. Qualitative interaction trees: a tool to identify qualitative treatment-subgroup interactions.

    PubMed

    Dusseldorp, Elise; Van Mechelen, Iven

    2014-01-30

    When two alternative treatments (A and B) are available, some subgroup of patients may display a better outcome with treatment A than with B, whereas for another subgroup, the reverse may be true. If this is the case, a qualitative (i.e., disordinal) treatment-subgroup interaction is present. Such interactions imply that some subgroups of patients should be treated differently and are therefore most relevant for personalized medicine. In case of data from randomized clinical trials with many patient characteristics that could interact with treatment in a complex way, a suitable statistical approach to detect qualitative treatment-subgroup interactions is not yet available. As a way out, in the present paper, we propose a new method for this purpose, called QUalitative INteraction Trees (QUINT). QUINT results in a binary tree that subdivides the patients into terminal nodes on the basis of patient characteristics; these nodes are further assigned to one of three classes: a first for which A is better than B, a second for which B is better than A, and an optional third for which type of treatment makes no difference. Results of QUINT on simulated data showed satisfactory performance, with regard to optimization and recovery. Results of an application to real data suggested that, compared with other approaches, QUINT provided a more pronounced picture of the qualitative interactions that are present in the data.

  10. Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F{sub 2} using selected configuration interaction trial wavefunctions

    SciTech Connect

    Giner, Emmanuel; Scemama, Anthony; Caffarel, Michel

    2015-01-28

    The potential energy curve of the F{sub 2} molecule is calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type trial wavefunctions. To keep the number of determinants reasonable and thus make FN-DMC calculations feasible in practice, the CI expansion is restricted to those determinants that contribute the most to the total energy. The selection of the determinants is made using the CIPSI approach (Configuration Interaction using a Perturbative Selection made Iteratively). The trial wavefunction used in FN-DMC is directly issued from the deterministic CI program; no Jastrow factor is used and no preliminary multi-parameter stochastic optimization of the trial wavefunction is performed. The nodes of CIPSI wavefunctions are found to reduce significantly the fixed-node error and to be systematically improved upon increasing the number of selected determinants. To reduce the non-parallelism error of the potential energy curve, a scheme based on the use of a R-dependent number of determinants is introduced. Using Dunning’s cc-pVDZ basis set, the FN-DMC energy curve of F{sub 2} is found to be of a quality similar to that obtained with full configuration interaction/cc-pVQZ.

  11. On Bayesian Methods of Exploring Qualitative Interactions for Targeted Treatment

    PubMed Central

    Chen, Wei; Ghosh, Debashis; Raghunathan, Trivellore E.; Norkin, Maxim; Sargent, Daniel J.; Bepler, Gerold

    2012-01-01

    Providing personalized treatments designed to maximize benefits and minimizing harms is of tremendous current medical interest. One problem in this area is the evaluation of the interaction between the treatment and other predictor variables. Treatment effects in subgroups having the same direction but different magnitudes are called quantitative interactions, while those having opposite directions in subgroups are called qualitative interactions (QIs). Identifying QIs is challenging since they are rare and usually unknown among many potential biomarkers. Meanwhile, subgroup analysis reduces the power of hypothesis testing and multiple subgroup analyses inflate the type I error rate. We propose a new Bayesian approach to search for QI in a multiple regression setting with adaptive decision rules. We consider various regression models for the outcome. This method is illustrated in two examples of Phase III clinical trials. The algorithm is straightforward and easy to implement using existing software packages. A sample code was provided in the appendix. PMID:22733620

  12. On Bayesian methods of exploring qualitative interactions for targeted treatment.

    PubMed

    Chen, Wei; Ghosh, Debashis; Raghunathan, Trivellore E; Norkin, Maxim; Sargent, Daniel J; Bepler, Gerold

    2012-12-10

    Providing personalized treatments designed to maximize benefits and minimizing harms is of tremendous current medical interest. One problem in this area is the evaluation of the interaction between the treatment and other predictor variables. Treatment effects in subgroups having the same direction but different magnitudes are called quantitative interactions, whereas those having opposite directions in subgroups are called qualitative interactions (QIs). Identifying QIs is challenging because they are rare and usually unknown among many potential biomarkers. Meanwhile, subgroup analysis reduces the power of hypothesis testing and multiple subgroup analyses inflate the type I error rate. We propose a new Bayesian approach to search for QI in a multiple regression setting with adaptive decision rules. We consider various regression models for the outcome. We illustrate this method in two examples of phase III clinical trials. The algorithm is straightforward and easy to implement using existing software packages. We provide a sample code in Appendix A.

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

    SciTech Connect

    Luppi, Eleonora; Head-Gordon, Martin

    2013-10-28

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

  14. Impact of wastewater treatment configuration and seasonal conditions on thyroid hormone disruption and stress effects in Rana catesbeiana tailfin.

    PubMed

    Wojnarowicz, Pola; Ogunlaja, Olumuyiwa O; Xia, Chen; Parker, Wayne J; Helbing, Caren C

    2013-12-01

    Improved endocrine disrupting compound (EDC) removal is desirable in municipal wastewater treatment plants (MWWTPs) although increased removal does not always translate into reduced biological activity. Suitable methods for determining reduction in biological activity of effluents are needed. In order to determine which MWWTPs are the most effective at removing EDC activities, we operated three configurations of pilot sized biological reactors (conventional activated sludge, CAS; nitrifying activated sludge, NAS; and biological nutrient removal, BNR) receiving the same influent under simulated winter and summer conditions. As frogs are model organisms for the study of thyroid hormone (TH) action, we used the North American species Rana catesbeiana in a cultured tadpole tailfin (C-fin) assay to compare the effluents. TH-responsive (thyroid hormone receptors alpha (thra) and beta (thrb)) and stress-responsive (superoxide dismutase, catalase, and heat shock protein 30) mRNA transcript levels were examined. Effluents infrequently perturbed stress-responsive transcript abundance but thra/thrb levels were significantly altered. In winter conditions, CAS caused frequent TH perturbations while BNR caused none. In summer conditions, however, BNR caused substantial TH perturbations while CAS caused few. Our findings contrast other studies of seasonal variations of EDC removal and accentuate the importance of utilizing appropriate biological readouts for assessing EDC activities. PMID:24180706

  15. Impact of wastewater treatment configuration and seasonal conditions on thyroid hormone disruption and stress effects in Rana catesbeiana tailfin.

    PubMed

    Wojnarowicz, Pola; Ogunlaja, Olumuyiwa O; Xia, Chen; Parker, Wayne J; Helbing, Caren C

    2013-12-01

    Improved endocrine disrupting compound (EDC) removal is desirable in municipal wastewater treatment plants (MWWTPs) although increased removal does not always translate into reduced biological activity. Suitable methods for determining reduction in biological activity of effluents are needed. In order to determine which MWWTPs are the most effective at removing EDC activities, we operated three configurations of pilot sized biological reactors (conventional activated sludge, CAS; nitrifying activated sludge, NAS; and biological nutrient removal, BNR) receiving the same influent under simulated winter and summer conditions. As frogs are model organisms for the study of thyroid hormone (TH) action, we used the North American species Rana catesbeiana in a cultured tadpole tailfin (C-fin) assay to compare the effluents. TH-responsive (thyroid hormone receptors alpha (thra) and beta (thrb)) and stress-responsive (superoxide dismutase, catalase, and heat shock protein 30) mRNA transcript levels were examined. Effluents infrequently perturbed stress-responsive transcript abundance but thra/thrb levels were significantly altered. In winter conditions, CAS caused frequent TH perturbations while BNR caused none. In summer conditions, however, BNR caused substantial TH perturbations while CAS caused few. Our findings contrast other studies of seasonal variations of EDC removal and accentuate the importance of utilizing appropriate biological readouts for assessing EDC activities.

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

    NASA Astrophysics Data System (ADS)

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

    2016-10-01

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

  17. Subsonic investigations of vortex interaction control for enhanced high-alpha aerodynamics of a chine forebody/Delta wing configuration

    NASA Technical Reports Server (NTRS)

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

    1992-01-01

    A proposed concept to alleviate high alpha asymmetry and lateral/directional instability by decoupling of forebody and wing vortices was studied on a generic chine forebody/ 60 deg. delta configuration in the NASA Langley 7 by 10 foot High Speed Tunnel. The decoupling technique involved inboard leading edge flaps of varying span and deflection angle. Six component force/moment characteristics, surface pressure distributions and vapor-screen flow visualizations were acquired, on the basic wing-body configuration and with both single and twin vertical tails at M sub infinity = 0.1 and 0.4, and in the range alpha = 0 to 50 deg and beta = -10 to +10 degs. Results are presented which highlight the potential of vortex decoupling via leading edge flaps for enhanced high alpha lateral/directional characteristics.

  18. Aptitude-Treatment Interaction Effects of Variations in Direct Instruction.

    ERIC Educational Resources Information Center

    Janicki, Terence C.; Peterson, Penelope L.

    1981-01-01

    Two teachers each taught a 2-week fractions unit to two classes of grades 4-5 students. Each teacher taught one class using direct instruction and the other using a small-group variation of direct instruction. Regression analysis on achievement showed significant aptitude-treatment interaction (ATI) and significant teacher effects. (Author/RL)

  19. Treatment of fear memories: interactions between extinction and reconsolidation.

    PubMed

    Fiorenza, Natália G; Sartor, Dagieli; Myskiw, Jociane C; Izquierdo, Iván

    2011-12-01

    Retrieval labilizes memory traces and these gates two protein synthesis-dependent processes in the brain: extinction, which inhibits further retrieval, and reconsolidation, which may enhance retrieval or change its content. Extinction may itself suffer reconsolidation. Interactions among these processes may be applied to treatments of fear memories, such as those underlying post-traumatic stress disorders.

  20. Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization.

    PubMed

    Saitow, Masaaki; Kurashige, Yuki; Yanai, Takeshi

    2015-11-10

    We present an extended implementation of the multireference configuration interaction (MRCI) method combined with the quantum-chemical density matrix renormalization group (DMRG). In the previous study, we introduced the combined theory, referred to as DMRGMRCI, as a method to calculate high-level dynamic electron correlation on top of the DMRG wave function that accounts for active-space (or strong) correlation using a large number of active orbitals. The DMRG-MRCI method is built on the full internal-contraction scheme for the compact reference treatment and on the cumulant approximation for the treatment of the four-particle rank reduced density matrix (4-RDM). The previous implementation achieved the MRCI calculations with the active space (24e,24o), which are deemed the record largest, whereas the inherent Nact 8 × N complexity of computation was found a hindrance to using further large active space. In this study, an extended optimization of the tensor contractions is developed by explicitly incorporating the rank reduction of the decomposed form of the cumulant-approximated 4-RDM into the factorization. It reduces the computational scaling (to Nact7 × N) as well as the cache-miss penalty associated with direct evaluation of complex cumulant reconstruction. The present scheme, however, faces the increased complexity of factorization patterns for optimally implementing the tensor contraction terms involving the decomposed 4-RDM objects. We address this complexity using the enhanced symbolic manipulation computer program for deriving and coding programmable equations. The new DMRG-MRCI implementation is applied to the determination of the stability of the iron(IV)-oxo porphyrin relative to the iron(V) electronic isomer (electromer) using the active space (29e,29o) (including four second d-shell orbitals of iron) with triple-ζ-quality atomic orbital basis sets. The DMRG-cu(4)-MRCI+Q model is shown to favor the triradicaloid iron(IV)-oxo state as the lowest

  1. Theoretical study of the low-lying excited states of ββ-carotene isomers by a multireference configuration interaction method

    NASA Astrophysics Data System (ADS)

    Cerón-Carrasco, José P.; Requena, Alberto; Marian, Christel M.

    2010-07-01

    The combined density functional theory and multireference configuration interaction method (DFT/MRCI) has been employed to explore the ground and low-lying electronically excited states of various β-carotene monocis and dicis isomers. Although the excitation energies are generally somewhat underestimated by DFT/MRCI, the experimental trends are well reproduced and allow an interpretation of the main bands of the UV-Vis spectra. The optically bright signal is correctly assigned to S→S, corresponding to the HOMO → LUMO transition, whereas the so-called cis-band originates mainly from the S→S transition and arises from HOMO-1 → LUMO and HOMO → LUMO+1 excitations. The calculations reveal a correlation between the oscillator strengths of these transitions and the C6-C6' distance thus explaining the effect of the molecular configuration on the shape of the UV-Vis spectra.

  2. Novel methods for configuration interaction and orbital optimization for wave functions containing non-orthogonal orbitals with applications to the chromium dimer and trimer.

    PubMed

    Olsen, Jeppe

    2015-09-21

    A novel algorithm for performing configuration interaction (CI) calculations using non-orthogonal orbitals is introduced. In the new algorithm, the explicit calculation of the Hamiltonian matrix is replaced by the direct evaluation of the Hamiltonian matrix times a vector, which allows expressing the CI-vector in a bi-orthonormal basis, thereby drastically reducing the computational complexity. A new non-orthogonal orbital optimization method that employs exponential mappings is also described. To allow non-orthogonal transformations of the orbitals, the standard exponential mapping using anti-symmetric operators is supplemented with an exponential mapping based on a symmetric operator in the active orbital space. Expressions are obtained for the orbital gradient and Hessian, which involve the calculation of at most two-body density matrices, thereby avoiding the time-consuming calculation of the three- and four-body density matrices of the previous approaches. An approach that completely avoids the calculation of any four-body terms with limited degradation of convergence is also devised. The novel methods for non-orthogonal configuration interaction and orbital optimization are applied to the chromium dimer and trimer. For internuclear distances that are typical for chromium clusters, it is shown that a reference configuration consisting of optimized singly occupied active orbitals is sufficient to give a potential curve that is in qualitative agreement with complete active space self-consistent field (CASSCF) calculations containing more than 500 × 10(6) determinants. To obtain a potential curve that deviates from the CASSCF curve by less than 1 mHartree, it is sufficient to add single and double excitations out from the reference configuration. PMID:26395682

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

    PubMed

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

    2011-04-30

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

  4. Relativistic Configuration Interaction calculations of the atomic properties of selected transition metal positive ions; Ni II, V II and W II

    NASA Astrophysics Data System (ADS)

    Abdalmoneam, Marwa Hefny

    Relativistic Configuration Interaction (RCI) method has been used to investigate atomic properties of the singly ionized transition metals including Nickel (Ni II), Vanadium (V II), and Tungsten (W II). The methodology of RCI computations was also improved. Specifically, the method to shift the energy diagonal matrix of the reference configurations was modified which facilitated including the effects of many electronic configurations that used to be difficult to be included in the energy matrix and speeded-up the final calculations of the bound and continuum energy spectrum. RCI results were obtained for three different cases: i. Atomic moments and polarizabilities of Ni II; ii. Hyperfine structure constants of V II; iii. Lifetime, Lande g-values, and Oscillator strength of W II. Four atomic quantities of Ni II were calculated; scalar dipole polarizability, off-diagonal electric dipole polarizability, non-adiabatic scalar dipole polarizability, and quadrupole polarizability of Ni II. These quantities appear as effective parameters in an effective potential model. These quantities are computed for the first time. The two hyperfine structure (HFS) constants ; magnetic dipole interaction constant, A, and the electric quadrupole interaction constant, B, have been calculated for the V II 3d4, 3d3 4s, and 3d 2 4s2 J=1 to 5 even parity states . Analysis of the results shows the sum of HFS A of nearby energy levels to be conserved. The Lande g-value and the vector composition percentages for all the wavefunctions of those configurations have also been calculated. RCI results are in good agreement with most of the available experimental data. Lifetimes of 175 decay branches in W II have been calculated. Also, Lande g-values have been calculated for all measured W II odd parity levels J=1/2-11/2. The RCI oscillator strengths and branching fraction values of the lowest 10 energy levels for each odd parity J are presented. The calculated results are only in semi

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

    PubMed

    Calzado, Carmen J; Maynau, Daniel

    2011-11-21

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

  6. Fe{sup 15+} dielectronic recombination and the effects of configuration interaction between resonances with different captured electron principal quantum numbers

    SciTech Connect

    Kwon, Duck-Hee; Savin, Daniel Wolf

    2011-01-15

    Dielectronic recombination (DR) of Na-like Fe{sup 15+} forming Mg-like Fe{sup 14+} via excitation of a 2l core electron has been investigated. We find that configuration interaction (CI) between DR resonances with different captured electron principal quantum numbers n can lead to a significant reduction in resonance strengths for n{>=}5. Previous theoretical work for this system has not considered this form of CI. Including it accounts for most of the discrepancy between previous theoretical and experimental results.

  7. Radial and angular correlations of two excited electrons. IV. Comparison of configuration-interaction wave functions with the group-theoretical basis functions

    NASA Astrophysics Data System (ADS)

    Lin, C. D.; Macek, J. H.

    1984-05-01

    Doubly-excited-state basis (DESB) functions of Herrick and Sinanoǧlu are compared with the large-scale configuration-interaction (CI) wave functions of Lipsky et al., and with the adiabatic channel functions in hyperspherical coordinates. It is shown that DESB functions will represent those states where the mean value of θ12 is large. Owing to the absence of intershell correlations, and a consequent underestimation of radial correlations, the DESB functions give excessive concentrations near θ12=0 for other, less sharply correlated in angle, states.

  8. Module Configuration

    DOEpatents

    Oweis, Salah; D'Ussel, Louis; Chagnon, Guy; Zuhowski, Michael; Sack, Tim; Laucournet, Gaullume; Jackson, Edward J.

    2002-06-04

    A stand alone battery module including: (a) a mechanical configuration; (b) a thermal management configuration; (c) an electrical connection configuration; and (d) an electronics configuration. Such a module is fully interchangeable in a battery pack assembly, mechanically, from the thermal management point of view, and electrically. With the same hardware, the module can accommodate different cell sizes and, therefore, can easily have different capacities. The module structure is designed to accommodate the electronics monitoring, protection, and printed wiring assembly boards (PWAs), as well as to allow airflow through the module. A plurality of modules may easily be connected together to form a battery pack. The parts of the module are designed to facilitate their manufacture and assembly.

  9. Complex configuration analysis at transonic speeds

    NASA Technical Reports Server (NTRS)

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

    1980-01-01

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

  10. Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data

    SciTech Connect

    Zhu, Xiaolei Yarkony, David R.

    2014-01-14

    A recently reported algorithm for representing adiabatic states coupled by conical intersections using a quasi-diabatic state Hamiltonian in four and five atom systems is extended to treat nonadiabatic processes in considerably larger molecules. The method treats all internal degrees of freedom and uses electronic structure data from ab initio multireference configuration interaction wave functions with nuclear configuration selection based on quasi-classical surface hopping trajectories. The method is shown here to be able to treat ∼30 internal degrees of freedom including dissociative and large amplitude internal motion. Two procedures are introduced which are essential to the algorithm, a null space projector which removes basis functions from the fitting process until they are needed and a partial diagonalization technique which allows for automated, but accurate, treatment of the vicinity of extended seams of conical intersections of two or more states. These procedures are described in detail. The method is illustrated using the photodissociaton of phenol, C{sub 6}H{sub 5}OH(X{sup ~1}A{sup ′}) + hv → C{sub 6}H{sub 5}OH(A{sup ~1}A{sup ′}, B{sup ~1}A{sup ′′}) → C{sub 6}H{sub 5}O(X{sup ~2}B{sub 1}, A{sup ~2}B{sub 2}) + H as a test case. Ab initio electronic structure data for the 1,2,3{sup 1}A states of phenol, which are coupled by conical intersections, are obtained from multireference first order configuration interaction wave functions. The design of bases to simultaneously treat large amplitude motion and dissociation is described, as is the ability of the fitting procedure to smooth the irregularities in the electronic energies attributable to the orbital changes that are inherent to nonadiabatic processes.

  11. Protein interactions central to stabilizing the K[superscript +] channel selectivity filter in a four-sited configuration for selective K[superscript +] permeation

    SciTech Connect

    Sauer, David B.; Zeng, Weizhong; Raghunathan, Srinivasan; Jiang, Youxing

    2011-11-18

    The structural and functional conversion of the nonselective NaK channel to a K{sup +} selective channel (NaK2K) allows us to identify two key residues, Tyr and Asp in the filter sequence of TVGYGD, that participate in interactions central to stabilizing the K{sup +} channel selectivity filter. By using protein crystallography and channel electrophysiology, we demonstrate that the K{sup +} channel filter exists as an energetically strained structure and requires these key protein interactions working in concert to hold the filter in the precisely defined four-sited configuration that is essential for selective K{sup +} permeation. Disruption of either interaction, as tested on both the NaK2K and eukaryotic K{sub v}1.6 channels, can reduce or completely abolish K{sup +} selectivity and in some cases may also lead to channel inactivation due to conformational changes at the filter. Additionally, on the scaffold of NaK we recapitulate the protein interactions found in the filter of the Kir channel family, which uses a distinct interaction network to achieve similar stabilization of the filter.

  12. Spatial Correlations and the Insulating Phase of the High-Tc Cuprates: Insights from a Configuration-Interaction-Based Solver for Dynamical Mean Field Theory

    NASA Astrophysics Data System (ADS)

    Go, Ara; Millis, Andrew J.

    2015-01-01

    A recently proposed configuration-interaction-based impurity solver is used in combination with the single-site and four-site cluster dynamical mean field approximations to investigate the three-band copper oxide model believed to describe the electronic structure of high transition temperature copper-oxide superconductors. Use of the configuration interaction solver enables verification of the convergence of results with respect to the number of bath orbitals. The spatial correlations included in the cluster approximation substantially shift the metal-insulator phase boundary relative to the prediction of the single-site approximation and increase the predicted energy gap of the insulating phase by about 1 eV above the single-site result. Vertex corrections occurring in the four-site approximation act to dramatically increase the value of the optical conductivity near the gap edge, resulting in better agreement with the data. The calculations reveal two distinct correlated insulating states: the "magnetically correlated insulator," in which nontrivial intersite correlations play an essential role in stabilizing the insulating state, and the strongly correlated insulator, in which local physics suffices. Comparison of the calculations to the data places the cuprates in the magnetically correlated Mott insulator regime.

  13. Ab initio molecular orbital-configuration interaction based quantum master equation (MOQME) approach to the dynamic first hyperpolarizabilities of asymmetric π-conjugated systems

    SciTech Connect

    Kishi, Ryohei; Fujii, Hiroaki; Minami, Takuya; Shigeta, Yasuteru; Nakano, Masayoshi

    2015-01-22

    In this study, we apply the ab initio molecular orbital - configuration interaction based quantum master equation (MOQME) approach to the calculation and analysis of the dynamic first hyperpolarizabilities (β) of asymmetric π-conjugated molecules. In this approach, we construct the excited state models by the ab initio configuration interaction singles method. Then, time evolutions of system reduced density matrix ρ(t) and system polarization p(t) are calculated by the QME approach. Dynamic β in the second harmonic generation is calculated based on the nonperturbative definition of nonlinear optical susceptibility, using the frequency domain system polarization p(ω). Spatial contributions of electrons to β are analyzed based on the dynamic hyperpolarizability density map, which visualizes the second-order response of charge density oscillating with a frequency of 2ω. We apply the present method to the calculation of the dynamic β of a series of donor/acceptor substituted polyene oligomers, and then discuss the applicability of the MOQME method to the calculation and analysis of dynamic NLO properties of molecular systems.

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

    NASA Technical Reports Server (NTRS)

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

    1992-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Fartoukh, Stéphane; Valishev, Alexander; Papaphilippou, Yannis; Shatilov, Dmitry

    2015-12-01

    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 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.

  16. Ab initio configuration interaction study of the structure and magnetic properties of radicals and radical ions derived from group 13 15 trihydrides

    NASA Astrophysics Data System (ADS)

    Carmichael, Ian

    1987-09-01

    The structures, characteristic vibrations and magnetic properties of two isoelectronic series of radicals and radical ions derived from group 13-15 trihydrides have been investigated by post-Hartree-Fock theoretical techniques. Møller-Plesset perturbation theory based on an unrestricted Hartree-Fock determinant has been employed to determine the structures and vibrational frequencies in the 9-electron series, BH -3, CH 3, and NH +3. These species are found to be planar. Spin density distributions and ionization energetics have been estimated using a variational configuration interaction procedure. A positive electron affinity for BH 3 has not been demonstrated. The effect of out-of-plane vibrations on the hyperfine coupling constants is determined at a similar level of theory. In the 17-electron series AlH -3, SiH 3, and PH +3, pyramidal structures are found by using and extended split-valence basis at the SCF level. The computed harmonic force field suggests that a tentative assignment of a matrix isolated infrared spectrum to SiH 3 is incorrect. This conclusion is reinforced by calculation of the vibrational intensity patterns. Hyperfine interaction tensors computed at the optimized geometries from the UHF wavefunction with a more complete polarized double-zeta basis set are in accord with experiment. Vibrational effects are estimated by averaging the UHF spin density over an energy surface determined by second-order perturbation theory. Corrections due to vibrations are smaller than in the carbon series and single-point configuration interaction calculations confirm the reliability of the UHF spin densities.

  17. Multi-scale Cryptosporidium/sand interactions in water treatment.

    PubMed

    Tufenkji, Nathalie; Dixon, David R; Considine, Robert; Drummond, Calum J

    2006-10-01

    Owing to its widespread occurrence in drinking water supplies and its significant resistance to environmental stresses, Cryptosporidium parvum is regarded as one of the most important waterborne microbial parasites. Accordingly, a substantial research effort has been aimed at elucidating the physical, chemical and biological factors controlling the transport and removal of Cryptosporidium oocysts in natural subsurface environments and drinking water treatment facilities. In this review, a multi-scale approach is taken to discuss the current state-of-knowledge on Cryptosporidium-sand interactions at a nano-scale, bench-scale and field-scale relevant to water treatment operations. Studies conducted at the nano-scale and bench-scale illustrate how techniques based on the principles of colloid and surface chemistry are providing new insights about oocyst-sand interactions during transport of Cryptosporidium oocysts in granular porous media. Specifically, atomic force microscopy and impinging jet experiments reveal the importance of oocyst surface biomolecules in controlling Cryptosporidium/sand interactions by a mechanism of steric hindrance. Traditional bench-scale column transport studies conducted over a broad range of experimental conditions highlight the role of physicochemical filtration and physical straining in the removal of oocysts from the pore fluid. Such experiments have also been used to evaluate the influence of biofilms formed on grain surfaces and the presence of natural organic matter on oocyst-sand interactions. Whilst filtration studies conducted at the plant-scale have been useful for evaluating the effectiveness of various materials as surrogates for Cryptosporidium oocysts, at this macro-scale, little could be learnt about the fundamental mechanisms controlling oocyst-sand interactions. This review of the literature on Cryptosporidium-sand interactions at different length scales points to the importance of combining studies at the plant

  18. Flow Changes after Endovascular Treatment of a Wide-Neck Anterior Communicating Artery Aneurysm by using X-configured Kissing Stents (Cross-Kissing Stents) Technique

    SciTech Connect

    Zelenak, Kamil; Zelenakova, Jana; DeRiggo, Julius; Kurca, Egon; Boudny, Jaroslav; Polacek, Hubert

    2011-12-15

    Endovascular treatment for a wide-neck anterior communicating artery (AcomA) aneurysm remains technically challenging. Stent-assisted embolization has been proposed as an alternative of treatment of complex aneurysms. The X-configuration double-stent-assisted technique was used to achieve successful coiling of wide-neck AcomA aneurysm. Implanted stent can alter intra-arterial flow. Follow-up angiograms 4 months later showed flow changes due to used X-technique of stents implantation and filling of the anterior cerebral artery from the opposite internal carotid artery.

  19. Influence of habitat complexity and landscape configuration on pollination and seed-dispersal interactions of wild cherry trees.

    PubMed

    Breitbach, Nils; Tillmann, Svenja; Schleuning, Matthias; Grünewald, Claudia; Laube, Irina; Steffan-Dewenter, Ingolf; Böhning-Gaese, Katrin

    2012-02-01

    Land-use intensification is a major cause for the decline in species diversity in human-modified landscapes. The loss of functionally important species can reduce a variety of ecosystem functions, such as pollination and seed dispersal, but the intricate relationships between land-use intensity, biodiversity and ecosystem functioning are still contentious. Along a gradient from forest to intensively used farmland, we quantified bee species richness, visitation rates of bees and pollination success of wild cherry trees (Prunus avium). We analysed the effects of structural habitat diversity at a local scale and of the proportion of suitable habitat around each tree at a landscape scale. We compared these findings with those from previous studies of seed-dispersing birds and mammals in the same model system and along the same land-use gradient. Bee species richness and visitation rates were found to be highest in structurally simple habitats, whereas bird species richness--but not their visitation rates--were highest in structurally complex habitats. Mammal visitation rates were only influenced at the landscape scale. These results show that different functional groups of animals respond idiosyncratically to gradients in habitat and landscape structure. Despite strong effects on bees and birds, pollination success and bird seed removal did not differ along the land-use gradient at both spatial scales. These results suggest that mobile organisms, such as bees and birds, move over long distances in intensively used landscapes and thereby buffer pollination and seed-dispersal interactions. We conclude that measures of species richness and interaction frequencies are not sufficient on their own to understand the ultimate consequences of land-use intensification on ecosystem functioning. PMID:21818655

  20. Quantum solvent states and rovibrational spectra of small doped (3)He clusters through the full-configuration-interaction nuclear orbital approach: The ((3)He)(N)-Cl(2)(X) case (N

    PubMed

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

    2010-05-21

    A full-configuration-interaction nuclear orbital treatment has been recently developed as a benchmark quantum-chemistry-like method to study small doped (3)He clusters [M. P. de Lara-Castells et al., J. Chem. Phys. 125, 221101 (2006)]. Our objective in this paper is to extend our previous study on ((3)He)(N)-Cl(2)(B) clusters, using an enhanced implementation that allows employing very large one-particle basis sets [M. P. de Lara-Castells et al., J. Chem. Phys. 131, 194101 (2009)], and apply the method to the ((3)He)(N)-Cl(2)(X) case, using both a semiempirical T-shaped and an ab initio He-dopant potential with minima at both T-shaped and linear conformations. Calculations of the ground and low-lying excited solvent states stress the key role played by the anisotropy of the He-dopant interaction in determining the global energies and the structuring of the (3)He atoms around the dopant. Whereas (3)He atoms are localized in a broad belt around the molecular axis in ground-state N-sized complexes with N=1-3, irrespective of using the T-shaped or the ab initio He-dopant potential function, the dopant species becomes fully coated by just four (3)He atoms when the He-dopant potential also has a minimum at linear configurations. However, excited solvent states with a central ring-type clustering of the host molecule are found to be very close in energy with the ground state by using the ab initio potential function. A microscopic analysis of this behavior is provided. Additional simulations of the molecular rovibrational Raman spectra, also including excited solvent states, provide further insights into the importance of proper modeling the anisotropy of the He-dopant interaction in these weakly bound systems and of taking into account the low-lying excitations.

  1. 3-Substituted Indazoles as Configurationally Locked 4EGI-1 Mimetic and Inhibitors of eIF4E/eIF4G Interaction

    PubMed Central

    Yefidoff-Freedman, Revital; Chen, Ting; Sahoo, Rupam; Chen, Limo; Wagner, Gerhard; Halperin, Jose A.; Aktas, Bertal H.; Chorev, Michael

    2014-01-01

    4EGI-1, the prototypic inhibitor of eIF4E/eIF4G interaction, was identified in a high-throughput screening of small molecule libraries using a fluorescence polarization assay that measures inhibition of binding of an eIF4G-derived peptide to recombinant eIF4E. As such, the molecular probe 4EGI-1 holds a potential for studying molecular mechanisms involved in human disorders characterized by loss of physiologic restrains on translation initiation. A hit-to-lead optimization campaign was carried out to overcome the liability of the configurational instability in 4EGI-1, which stems from the (E)-to-(Z) isomerization of the hydrazone function. We identified compound 1a, in which the labile hydrazone was incorporated into a rigid indazole scaffold as a promising rigidified 4EGI-1 mimetic lead. In a structure-activity relationship study aimed at probing the structural latitude of this new chemotype as an inhibitor of eIF4E/eIF4G interaction and translation initiation we identified 1d, an indazole-based 4EGI-1 mimetic, as a new and improved lead inhibitor of eIF4E/eIF4G interaction and a promising molecular probe candidate for elucidating the role of cap-dependent translation initiation in a host of pathophysiological states. PMID:24458973

  2. Higher-order electric multipole contributions to retarded non-additive three-body dispersion interaction energies between atoms: equilateral triangle and collinear configurations.

    PubMed

    Salam, A

    2013-12-28

    The theory of molecular quantum electrodynamics (QED) is used to calculate higher electric multipole contributions to the dispersion energy shift between three atoms or molecules arranged in a straight line or in an equilateral triangle configuration. As in two-body potentials, three-body dispersion interactions are viewed in the QED formalism to arise from exchange of virtual photons between coupled pairs of particles. By employing an interaction Hamiltonian that is quadratic in the electric displacement field means that third-order perturbation theory can be used to yield the energy shift for a particular combination of electric multipole polarizable species, with only six time-ordered diagrams needing to be summed over. Specific potentials evaluated include dipole-dipole-quadrupole (DDQ), dipole-quadrupole-quadrupole (DQQ), and dipole-dipole-octupole (DDO) terms. For the geometries of interest, near-zone limiting forms are found to exhibit an R(-11) dependence on separation distance for the DDQ interaction, and an R(-13) behaviour for DQQ and DDO shifts, agreeing with an earlier semi-classical computation. Retardation weakens the potential in each case by R(-1) in the far-zone. It is found that by decomposing the octupole moment into its irreducible components of weights-1 and -3 that the former contribution to the DDO potential may be taken to be a higher-order correction to the leading triple dipole energy shift. PMID:24387355

  3. Higher-order electric multipole contributions to retarded non-additive three-body dispersion interaction energies between atoms: Equilateral triangle and collinear configurations

    SciTech Connect

    Salam, A.

    2013-12-28

    The theory of molecular quantum electrodynamics (QED) is used to calculate higher electric multipole contributions to the dispersion energy shift between three atoms or molecules arranged in a straight line or in an equilateral triangle configuration. As in two-body potentials, three-body dispersion interactions are viewed in the QED formalism to arise from exchange of virtual photons between coupled pairs of particles. By employing an interaction Hamiltonian that is quadratic in the electric displacement field means that third-order perturbation theory can be used to yield the energy shift for a particular combination of electric multipole polarizable species, with only six time-ordered diagrams needing to be summed over. Specific potentials evaluated include dipole-dipole-quadrupole (DDQ), dipole-quadrupole-quadrupole (DQQ), and dipole-dipole-octupole (DDO) terms. For the geometries of interest, near-zone limiting forms are found to exhibit an R{sup −11} dependence on separation distance for the DDQ interaction, and an R{sup −13} behaviour for DQQ and DDO shifts, agreeing with an earlier semi-classical computation. Retardation weakens the potential in each case by R{sup −1} in the far-zone. It is found that by decomposing the octupole moment into its irreducible components of weights-1 and -3 that the former contribution to the DDO potential may be taken to be a higher-order correction to the leading triple dipole energy shift.

  4. Grade Configuration

    ERIC Educational Resources Information Center

    Williamson, Ronald

    2012-01-01

    Where to locate the 7th and 8th grade is a perennial question. While there are many variations, three approaches are most often used---include them in a 7-12 secondary campus, maintain a separate middle grades campus, or include them as part of a K-8 program. Research says that grade configuration is inconclusive at best and there is no research…

  5. Relativistic configuration-interaction calculations for atoms with one valence electron based on altering hydrogenlike or Dirac-Fock spin orbitals

    NASA Astrophysics Data System (ADS)

    Głowacki, Leszek

    2015-12-01

    Relativistic configuration-interaction calculations using hydrogenlike or Dirac-Fock spin orbitals of the transition from the ground state to some n p1 /2 , n p3 /2 low-lying excited states for the alkali metals are presented. In these calculations each virtual spin orbital corresponds to a unique noninteger atomic number determined iteratively using the virtual-particle model. The virtual-particle model based on "condensed-space" idea is here adopted to many electron systems consisting of a single valence electron and the core. The transition energy and the oscillator strength values were computed for sodium, potassium, rubidium, cesium, and francium. Both hydrogenlike and Dirac-Fock basis functions have been used in the computations for comparison.

  6. A nearly exact MCSCF+CI calculation of the dissociation energy of OH. [Multiconfiguration, Self-Consistent Field plus Configuration Interaction

    NASA Technical Reports Server (NTRS)

    Arnold, J. O.; Whiting, E. E.; Sharbaugh, L. F.

    1976-01-01

    The dissociation energy and dipole moment of the ground state of OH have been obtained with a newly developed multiconfiguration, self-consistent field plus configuration interaction CDC 7600 computer program. The computed value of the dissociation energy is 4.62 eV, which is within the uncertainty limits for the experimental value of 4.63 plus or minus 0.01 eV. The computed value of the dipole moment is 1.645 D, which is very close to the experimental result of 1.66 plus or minus 0.01 D. The present results are also compared to the data obtained from similar calculations with the BISON-MC computer program developed by Das and Wahl.

  7. Complex multireference configuration interaction calculations for the K-vacancy Auger states of N(q+) (q = 2-5) ions.

    PubMed

    Peng, Yi-Geng; Wu, Yong; Zhu, Lin-Fan; Zhang, Song Bin; Wang, Jian-Guo; Liebermann, H-P; Buenker, R J

    2016-02-01

    K-vacancy Auger states of N(q+) (q = 2-5) ions are studied by using the complex multireference single- and double-excitation configuration interaction (CMRD-CI) method. The calculated resonance parameters are in good agreement with the available experimental and theoretical data. It shows that the resonance positions and widths converge quickly with the increase of the atomic basis sets in the CMRD-CI calculations; the standard atomic basis set can be employed to describe the atomic K-vacancy Auger states well. The strong correlations between the valence and core electrons play important roles in accurately determining those resonance parameters, Rydberg electrons contribute negligibly in the calculations. Note that it is the first time that the complex scaling method has been successfully applied for the B-like nitrogen. CMRD-CI is readily extended to treat the resonance states of molecules in the near future. PMID:26851920

  8. Spatial Correlation in the Three-band Copper Oxide Model: Dynamical Mean-field Study with Configuration Interaction Based Impurity Solver

    NASA Astrophysics Data System (ADS)

    Go, Ara; Millis, Andrew J.

    2014-03-01

    The three-band copper oxide model is studied using the single-site and four-site dynamical mean-field theory with configuration interaction based impurity solver. Comparison of the single and four site approximations shows that short ranged antiferromagnetic correlations are crucial to the physics. In the undoped case, they increase the gap size, shift the metal-insulator phase boundary and enhance the conductivity at the gap edge. The relation of antiferromagnetism and the pseudogap is discussed for the doped case. The new solver permits the inclusion of more bath orbitals which are crucial for accurate studies of spectral properties near the gap edge. This work was supported by the US Department of Energy under Grants No. DOE FG02-04ER46169 and DE-SC0006613.

  9. Nonequilibrium solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model

    NASA Astrophysics Data System (ADS)

    Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi; Cammi, Roberto

    2011-03-01

    In this paper, we present the theory and implementation of a nonequilibrium solvation model for the symmetry-adapted cluster (SAC) and symmetry-adapted cluster-configuration interaction (SAC-CI) method in the polarizable continuum model. For nonequilibrium solvation, we adopted the Pekar partition scheme in which solvent charges are divided into dynamical and inertial components. With this nonequilibrium solvation scheme, a vertical transition from an initial state to a final state may be described as follows: the initial state is described by equilibrium solvation, while in the final state, the inertial component remains in the solvation for the initial state; the dynamical component will be calculated self-consistently for the final state. The present method was applied to the vertical photoemission and absorption of s-trans acrolein and methylenecyclopropene. The effect of nonequilibrium solvation was significant for a polar solvent.

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

    SciTech Connect

    Fukuda, Ryoichi Ehara, Masahiro

    2015-12-31

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

  11. Development of the configuration-interaction + all-order method and application to the parity-nonconserving amplitude and other properties of Pb

    NASA Astrophysics Data System (ADS)

    Porsev, S. G.; Kozlov, M. G.; Safronova, M. S.; Tupitsyn, I. I.

    2016-01-01

    We have developed a significantly more flexible variant of the relativistic atomic method of calculation that combines configuration-interaction and coupled-cluster approaches. The new version is no longer restricted to a specific choice of the initial approximation corresponding to the self-consistent field of the atomic core. We have applied this approach to calculation of different properties of atomic lead, including the energy levels, hyperfine structure constants, electric-dipole transition amplitudes, and E 1 parity nonconserving (PNC) amplitude for the 6 p2P30-6 p2P31 transition. The uncertainty of the E 1 PNC amplitude was reduced by a factor of two in comparison with the previous most accurate calculation [V. A. Dzuba et al., Europhys. Lett. 7, 413 (1988), 10.1209/0295-5075/7/5/006]. Our value for the weak charge QW=-117 (5 ) is in agreement with the standard-model prediction.

  12. Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzo[a]pyrene and chalcone

    NASA Astrophysics Data System (ADS)

    Maurice, David; Head-Gordon, Martin

    A compact formulation and a semi-direct implementation are described of analytical second derivatives of the single excitation configuration interaction (CIS) energy. CPU time, memory usage and disc storage all scale with the same power of system size as the ground state Hartree-Fock (HF) method, with a coefficient only 2 to 3 times larger. Thus usually analytical excited state CIS frequencies are feasible when HF frequencies are feasible. As a computational example, analytical CIS/3-21G frequencies for benzo[a]pyrene are calculated more efficiently than with finite differences. As a chemical application, analytical CIS/6-31G* frequencies are used to investigate non-planarity in the lowest π→π* excited state of trans chalcone.

  13. Fingernail Configuration

    PubMed Central

    Jung, Jin Woo; Shin, Jun Ho; Kwon, Yu Jin; Hwang, Jae Ha; Lee, Sam Yong

    2015-01-01

    Background A number of conditions can alter a person's fingernail configuration. The ratio between fingernail width and length (W/L) is an important aesthetic criterion, and some underlying diseases can alter the size of the fingernail. Fingernail curvature can be altered by systemic disorders or disorders of the fingernail itself. Although the shape and curvature of the fingernail can provide diagnostic clues for various diseases, few studies have precisely characterized normal fingernail configuration. Methods We measured the W/L ratio of the fingernail, transverse fingernail curvature, hand length, hand breadth, and distal interphalangeal joint width in 300 volunteers with healthy fingernails. We also investigated whether age, sex, height, and handedness influenced the fingernail W/L ratio and transverse fingernail curvature. Results In women, fingernail W/L ratios were similar across all five fingers, and were lower than those in men. The highest value of transverse fingernail curvature was found in the thumb, followed by the index, middle, ring, and little fingers. Handedness and aging influenced transverse fingernail curvature, but not the fingernail W/L ratio. Fingernails were flatter on the dominant hand than on the non-dominant hand. The radius of transverse fingernail curvature increased with age, indicating that fingernails tended to flatten with age. Conclusions Our quantitative data on fingernail configuration can be used as a reference range for diagnosing various diseases and deformities of the fingernail, and for performing reconstructive or aesthetic fingernail surgery. PMID:26618124

  14. Newly Designed Y-configured Single-Catheter Stenting for the Treatment of Hilar-Type Nonanastomotic Biliary Strictures After Orthotopic Liver Transplantation

    SciTech Connect

    Wang Changming; Li Xuan; Song Shibing; Lv Xianjun; Luan Jingyuan; Dong Guoxiang

    2012-02-15

    Purpose: This study was designed to introduce our novel technique of percutaneous single catheter placement into the hilar bile ducts strictures while fulfilling the purpose of bilateral biliary drainage and stenting. We investigated the efficacy and safety of the technique for the treatment of hilar nonanastomotic biliary strictures. Methods: Ten patients who were post-orthotopic liver transplantation between July 2000 and July 2010 were enrolled in this study. Percutaneous Y-configured single-catheter stenting for bilateral bile ducts combined with balloon dilation was designed as the main treatment approach. Technical success rate, clinical indicators, complications, and recurrent rate were analyzed. Results: Technical success rate was 100%. Nine of the ten patients had biochemical normalization, cholangiographic improvement, and clinical symptoms relief. None of them experienced recurrence in a median follow-up of 26 months after completion of therapy and removal of all catheters. Complications were minor and limited to two patients. The one treatment failure underwent a second liver transplantation but died of multiple system organ failure. Conclusions: Percutaneous transhepatic Y-configured single-catheter stenting into the hilar bile ducts is technically feasible. The preliminary trial of this technique combined with traditional PTCD or choledochoscopy for the treatment of hilar biliary strictures after orthotopic liver transplantation appeared to be effective and safe. Yet, further investigation is needed.

  15. Hepatic Arterial Configuration in Relation to the Segmental Anatomy of the Liver; Observations on MDCT and DSA Relevant to Radioembolization Treatment

    SciTech Connect

    Hoven, Andor F. van den Leeuwen, Maarten S. van Lam, Marnix G. E. H. Bosch, Maurice A. A. J. van den

    2015-02-15

    PurposeCurrent anatomical classifications do not include all variants relevant for radioembolization (RE). The purpose of this study was to assess the individual hepatic arterial configuration and segmental vascularization pattern and to develop an individualized RE treatment strategy based on an extended classification.MethodsThe hepatic vascular anatomy was assessed on MDCT and DSA in patients who received a workup for RE between February 2009 and November 2012. Reconstructed MDCT studies were assessed to determine the hepatic arterial configuration (origin of every hepatic arterial branch, branching pattern and anatomical course) and the hepatic segmental vascularization territory of all branches. Aberrant hepatic arteries were defined as hepatic arterial branches that did not originate from the celiac axis/CHA/PHA. Early branching patterns were defined as hepatic arterial branches originating from the celiac axis/CHA.ResultsThe hepatic arterial configuration and segmental vascularization pattern could be assessed in 110 of 133 patients. In 59 patients (54 %), no aberrant hepatic arteries or early branching was observed. Fourteen patients without aberrant hepatic arteries (13 %) had an early branching pattern. In the 37 patients (34 %) with aberrant hepatic arteries, five also had an early branching pattern. Sixteen different hepatic arterial segmental vascularization patterns were identified and described, differing by the presence of aberrant hepatic arteries, their respective vascular territory, and origin of the artery vascularizing segment four.ConclusionsThe hepatic arterial configuration and segmental vascularization pattern show marked individual variability beyond well-known classifications of anatomical variants. We developed an individualized RE treatment strategy based on an extended anatomical classification.

  16. SU-E-T-387: Achieving Optimal Patient Setup Imaging and Treatment Workflow Configurations in Multi-Room Proton Centers

    SciTech Connect

    Zhang, H; Prado, K; Langen, K; Yi, B; Mehta, M; Regine, W; D'Souza, W

    2014-06-01

    Purpose: To simulate patient flow in proton treatment center under uncertainty and to explore the feasibility of treatment preparation rooms to improve patient throughput and cyclotron utilization. Methods: Three center layout scenarios were modeled: (S1: In-Tx room imaging) patient setup and imaging (planar/volumetric) performed in treatment room, (S2: Patient setup in preparation room) each treatment room was assigned with preparation room(s) that was equipped with lasers only for patient setup and gross patient alignment, and (S3: Patient setup and imaging in preparation room) preparation room(s) was equipped with laser and volumetric imaging for patient setup, gross and fine patient alignment. A 'snap' imaging was performed in treatment room. For each scenario, the number of treatment rooms and the number of preparation rooms serving each treatment room were varied. We examined our results (average of 100 16-hour (two shifts) working days) by evaluating patient throughput and cyclotron utilization. Results: When the number of treatment rooms increased ([from, to]) [1, 5], daily patient throughput increased [32, 161], [29, 184] and [27, 184] and cyclotron utilization increased [13%, 85%], [12%, 98%], and [11%, 98%] for scenarios S1, S2 and S3 respectively. However, both measures plateaued after 4 rooms. With the preparation rooms, the throughput and the cyclotron utilization increased by 14% and 15%, respectively. Three preparation rooms were optimal to serve 1-3 treatment rooms and two preparation rooms were optimal to serve 4 or 5 treatment rooms. Conclusion: Patient preparation rooms for patient setup may increase throughput and decrease the need for additional treatment rooms (cost effective). Optimal number of preparation rooms serving each gantry room varies as a function of treatment rooms and patient setup scenarios. A 5th treatment room may not be justified by throughput or utilization.

  17. An interactive treatment planning system for ophthalmic plaque radiotherapy

    SciTech Connect

    Astrahan, M.A.; Luxton, G.; Jozsef, G.; Kampp, T.D.; Liggett, P.E.; Sapozink, M.D.; Petrovich, Z. )

    1990-03-01

    Brachytherapy using removable episcleral plaques containing sealed radioisotope sources is being studied as an alternative to enucleation in the treatment of choroidal melanoma and other tumors of the eye. Encouraging early results have been reported, but late complications which lead to loss of vision continue to be a problem. A randomized national study, the Collaborative Ocular Melanoma Study (COMS) is currently in progress to evaluate the procedure. The COMS specified isotope is 125I. Precise dosimetric calculations near the plaque may correlate strongly with complications and could also be used to optimize isotope loading patterns in the plaques. A microcomputer based treatment planning system has been developed for ophthalmic plaque brachytherapy. The program incorporates an interactive, 3-dimensional, solid-surface, color-graphic interface. The program currently supports 125I and 192Ir seeds which are treated as anisotropic line sources. Collimation effects related to plaque structure are accounted for, permitting detailed study of shielding effectiveness near the lip of a plaque. A dose distribution matrix may be calculated in any subregion of a transverse, sagittal, or coronal planar cross section of the eye, in any plane transecting the plaque and crossing the eye diametrically, or on a spherical surface within or surrounding the eye. Spherical surfaces may be displayed as 3-dimensional perspective projections or as funduscopic diagrams. Isodose contours are interpolated from the dose matrix. A pointer is also available to explicitly calculate and display dose at any location on the dosimetry surface. An interactive editing capability allows new plaque designs to be rapidly added to the system.

  18. The Interaction of Spatial Visualization and General Reasoning Abilities with Instructional Treatment on Absolute Value Equations

    ERIC Educational Resources Information Center

    Eastman, Phillip M.; Salhab, Mohammed

    1978-01-01

    One group of elementary education majors received an algebraic instructional treatment of a unit on linear absolute value equations while another received a geometric treatment. The hypothesis of an aptitude-by-treatment interaction was statistically confirmed. (MN)

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

    SciTech Connect

    Verdebout, S.; Nazé, C.; Rynkun, P.; Godefroid, M.

    2014-09-15

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

  20. Electrochemical treatment of reverse osmosis concentrate on boron-doped electrodes in undivided and divided cell configurations.

    PubMed

    Bagastyo, Arseto Y; Batstone, Damien J; Kristiana, Ina; Escher, Beate I; Joll, Cynthia; Radjenovic, Jelena

    2014-08-30

    An undivided electrolytic cell may offer lower electrochlorination through reduction of chlorine/hypochlorite at the cathode. This study investigated the performance of electrooxidation of reverse osmosis concentrate using boron-doped diamond electrodes in membrane-divided and undivided cells. In both cell configurations, similar extents of chemical oxygen demand and dissolved organic carbon removal were obtained. Continuous formation of chlorinated organic compounds was observed regardless of the membrane presence. However, halogenation of the organic matter did not result in a corresponding increase in toxicity (Vibrio fischeri bioassay performed on extracted samples), with toxicity decreasing slightly until 10AhL(-1), and generally remaining near the initial baseline-toxicity equivalent concentration (TEQ) of the raw concentrate (i.e., ∼2mgL(-1)). The exception was a high range toxicity measure in the undivided cell (i.e., TEQ=11mgL(-1) at 2.4AhL(-1)), which rapidly decreased to 4mgL(-1). The discrepancy between the halogenated organic matter and toxicity patterns may be a consequence of volatile and/or polar halogenated by-products formed in oxidation by OH electrogenerated at the anode. The undivided cell exhibited lower energy compared to the divided cell, 0.25kWhgCOD(-1) and 0.34kWhgCOD(-1), respectively, yet it did not demonstrate any improvement regarding by-products formation.

  1. Electrochemical treatment of reverse osmosis concentrate on boron-doped electrodes in undivided and divided cell configurations.

    PubMed

    Bagastyo, Arseto Y; Batstone, Damien J; Kristiana, Ina; Escher, Beate I; Joll, Cynthia; Radjenovic, Jelena

    2014-08-30

    An undivided electrolytic cell may offer lower electrochlorination through reduction of chlorine/hypochlorite at the cathode. This study investigated the performance of electrooxidation of reverse osmosis concentrate using boron-doped diamond electrodes in membrane-divided and undivided cells. In both cell configurations, similar extents of chemical oxygen demand and dissolved organic carbon removal were obtained. Continuous formation of chlorinated organic compounds was observed regardless of the membrane presence. However, halogenation of the organic matter did not result in a corresponding increase in toxicity (Vibrio fischeri bioassay performed on extracted samples), with toxicity decreasing slightly until 10AhL(-1), and generally remaining near the initial baseline-toxicity equivalent concentration (TEQ) of the raw concentrate (i.e., ∼2mgL(-1)). The exception was a high range toxicity measure in the undivided cell (i.e., TEQ=11mgL(-1) at 2.4AhL(-1)), which rapidly decreased to 4mgL(-1). The discrepancy between the halogenated organic matter and toxicity patterns may be a consequence of volatile and/or polar halogenated by-products formed in oxidation by OH electrogenerated at the anode. The undivided cell exhibited lower energy compared to the divided cell, 0.25kWhgCOD(-1) and 0.34kWhgCOD(-1), respectively, yet it did not demonstrate any improvement regarding by-products formation. PMID:25048621

  2. Placebo and other psychological interactions in headache treatment.

    PubMed

    Autret, A; Valade, D; Debiais, S

    2012-04-01

    administration was limited, the control of attacks uncertain as well as the evolution of the co-morbid psycho-pathology. Considering the reviews and meta-analysis of complex prophylactic procedures, it must be concluded that their effect is mostly linked to a placebo and non-specific psychological effects. Acupuncture may have a slight specific effect on tension type headache, but not on migraine. Manual therapy studies do not exhibit difference between manipulation, mobilization, and controls; touch has no proven specific effect. A comprehensive efficacy review of biofeedback studies concludes to a small specific effect on tension type headache but not on migraine. A review of behavioral treatment conclude to an interesting mean improvement but did not demonstrated a specific effect with the exception of a four arm study including a pseudo meditation control group. Expectation-linked placebo, conditioning, and non-specific psychological effects vary according clinical situations and psychological context; likely low in RCT, high after anempathic medical contact, and at its maximum with a desired charismatic healer. The announcements of doctors strongly influence the beliefs of patients, and in consequence their pain and anxiety sensibilities; this modulates the amplitude of the placebo and the non-specific psychological effects and is therefore a major determinant of the therapeutic success. Furthermore, any repetitive contact, even through a placebo, may interfere positively with the psychopathological co-morbidity. One has to keep in mind that the non-specific psychological interactions play a major role in the improvement of the majority of the headache sufferers. PMID:22367630

  3. Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction

    NASA Astrophysics Data System (ADS)

    Yost, Shane R.; Head-Gordon, Martin

    2016-08-01

    In this paper we introduce two size consistent forms of the non-orthogonal configuration interaction with second-order Møller-Plesset perturbation theory method, NOCI-MP2. We show that the original NOCI-MP2 formulation [S. R. Yost, T. Kowalczyk, and T. VanVoorh, J. Chem. Phys. 193, 174104 (2013)], which is a perturb-then-diagonalize multi-reference method, is not size consistent. We also show that this causes significant errors in large systems like the linear acenes. By contrast, the size consistent versions of the method give satisfactory results for singlet and triplet excited states when compared to other multi-reference methods that include dynamic correlation. For NOCI-MP2 however, the number of required determinants to yield similar levels of accuracy is significantly smaller. These results show the promise of the NOCI-MP2 method, though work still needs to be done in creating a more consistent black-box approach to computing the determinants that comprise the many-electron NOCI basis.

  4. Calculation of Dyson orbitals using a symmetry-adapted-cluster configuration-interaction method for electron momentum spectroscopy: N{sub 2} and H{sub 2}O

    SciTech Connect

    Miao, Y. R.; Ning, C. G.; Deng, J. K.

    2011-06-15

    The symmetry-adapted-cluster (SAC) configuration-interaction (CI) theory was introduced to interpret the non-coplanar symmetric (e,2e) results. Dyson orbitals derived from the bench-marked SAC CI general-R method were utilized for computing the electron momentum distributions. The corresponding excitation energies and spectroscopic factors can be used to reproduce the ionization spectra. The implementation was demonstrated by examples of N{sub 2} and H{sub 2}O. The electron momentum distributions calculated using SAC CI method were compared with recent experimental results, as well as the Hartree-Fock and density-functional-theory calculations. The SAC CI method gave the best performance on the description of the experimental momentum distributions. It was found that the electron momentum distributions of Dyson orbitals related to the satellite lines can be notably different from those of their parent orbitals due to the electron correlation in the initial target states. Present work demonstrated that the SAC CI theory is a very useful and accurate tool for interpreting high-resolution electron momentum spectroscopy results.

  5. Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction.

    PubMed

    Yost, Shane R; Head-Gordon, Martin

    2016-08-01

    In this paper we introduce two size consistent forms of the non-orthogonal configuration interaction with second-order Møller-Plesset perturbation theory method, NOCI-MP2. We show that the original NOCI-MP2 formulation [S. R. Yost, T. Kowalczyk, and T. VanVoorh, J. Chem. Phys. 193, 174104 (2013)], which is a perturb-then-diagonalize multi-reference method, is not size consistent. We also show that this causes significant errors in large systems like the linear acenes. By contrast, the size consistent versions of the method give satisfactory results for singlet and triplet excited states when compared to other multi-reference methods that include dynamic correlation. For NOCI-MP2 however, the number of required determinants to yield similar levels of accuracy is significantly smaller. These results show the promise of the NOCI-MP2 method, though work still needs to be done in creating a more consistent black-box approach to computing the determinants that comprise the many-electron NOCI basis. PMID:27497537

  6. Outer- and inner-valence satellites of carbon dioxide: electron momentum spectroscopy compared with symmetry-adapted-cluster configuration interaction general-R calculations.

    PubMed

    Tian, QiGuo; Yang, Jing; Shi, YuFeng; Shan, Xu; Chen, XiangJun

    2012-03-01

    The extensive study of outer- and inner-valence satellites of carbon dioxide by electron momentum spectroscopy is reported. The experiments have been performed using a high-sensitivity electron momentum spectrometer employing non-coplanar symmetric geometry at impact energy of about 1200 eV. Binding energy spectrum up to 50 eV, above the first double ionization threshold (~37.3 eV), is presented. Four main peaks and twelve satellites have been identified including four embedded in the double ionization continuum, among which the two beyond 42 eV are observed for the first time. High accuracy symmetry-adapted-cluster configuration interaction general-R calculation with aug-cc-pVTZ basis sets has also been performed and the result is in line with the experimental ionization spectrum except the relative intensities for some of the satellites in inner-valence region. The experimental momentum profiles for both the main ionization transitions and satellites have been obtained and compared with theoretical calculations by HF and B3LYP methods with 6-311++G∗ and aug-cc-pVTZ basis sets. Through comparison, the detailed assignments of the satellite bands have been achieved and the pole strengths for the relevant shake-up transitions are determined experimentally for the first time.

  7. Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The electron-nucleus mean-field configuration-interaction method

    NASA Astrophysics Data System (ADS)

    Cassam-Chenaï, Patrick; Suo, Bingbing; Liu, Wenjian

    2015-07-01

    We introduce the electron-nucleus mean-field configuration-interaction (EN-MFCI) approach. It consists in building an effective Hamiltonian for the electrons taking into account a mean field due to the nuclear motion and, conversely, in building an effective Hamiltonian for the nuclear motion taking into account a mean field due to the electrons. The eigenvalue problems of these Hamiltonians are solved in basis sets giving partial eigensolutions for the active degrees of freedom (DOF's), that is to say, either for the electrons or for nuclear motion. The process can be iterated or electron and nuclear motion DOF's can be contracted in a CI calculation. In the EN-MFCI reduction of the molecular Schrödinger equation to an electronic and a nuclear problem, the electronic wave functions do not depend parametrically upon nuclear coordinates. So, it is different from traditional adiabatic methods. Furthermore, when contracting electronic and nuclear functions, a direct product basis set is built in contrast with methods which treat electrons and nuclei on the same footing, but where electron-nucleus explicitly correlated coordinates are used. Also, the EN-MFCI approach can make use of the partition of molecular DOF's into translational, rotational, and internal DOF's. As a result, there is no need to eliminate translations and rotations from the calculation, and the convergence of vibrational levels is facilitated by the use of appropriate internal coordinates. The method is illustrated on diatomic molecules.

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

    PubMed

    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.

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

    PubMed

    Walsh, Michael G; Haseeb, Ma

    2015-01-01

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

  10. Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

    PubMed Central

    2011-01-01

    Excited-state calculations are implemented in a development version of the GPU-based TeraChem software package using the configuration interaction singles (CIS) and adiabatic linear response Tamm–Dancoff time-dependent density functional theory (TDA-TDDFT) methods. The speedup of the CIS and TDDFT methods using GPU-based electron repulsion integrals and density functional quadrature integration allows full ab initio excited-state calculations on molecules of unprecedented size. CIS/6-31G and TD-BLYP/6-31G benchmark timings are presented for a range of systems, including four generations of oligothiophene dendrimers, photoactive yellow protein (PYP), and the PYP chromophore solvated with 900 quantum mechanical water molecules. The effects of double and single precision integration are discussed, and mixed precision GPU integration is shown to give extremely good numerical accuracy for both CIS and TDDFT excitation energies (excitation energies within 0.0005 eV of extended double precision CPU results). PMID:21687784

  11. Upflow bio-filter circuit (UBFC): biocatalyst microbial fuel cell (MFC) configuration and application to biodiesel wastewater treatment.

    PubMed

    Sukkasem, Chontisa; Laehlah, Sunee; Hniman, Adilan; O'thong, Sompong; Boonsawang, Piyarat; Rarngnarong, Athirat; Nisoa, Mudtorlep; Kirdtongmee, Pansak

    2011-11-01

    A biodiesel wastewater treatment technology was investigated for neutral alkalinity and COD removal by microbial fuel cell. An upflow bio-filter circuit (UBFC), a kind of biocatalyst MFC was renovated and reinvented. The developed system was combined with a pre-fermented (PF) and an influent adjusted (IA) procedure. The optimal conditions were operated with an organic loading rate (OLR) of 30.0 g COD/L-day, hydraulic retention time (HRT) of 1.04 day, maintained at pH level 6.5-7.5 and aerated at 2.0 L/min. An external resistance of circuit was set at 10 kΩ. The purposed process could improve the quality of the raw wastewater and obtained high efficiency of COD removal of 15.0 g COD/L-day. Moreover, the cost of UBFC system was only US$1775.7/m3 and the total power consumption was 0.152 kW/kg treated COD. The overall advantages of this invention are suitable for biodiesel wastewater treatment.

  12. Upflow bio-filter circuit (UBFC): biocatalyst microbial fuel cell (MFC) configuration and application to biodiesel wastewater treatment.

    PubMed

    Sukkasem, Chontisa; Laehlah, Sunee; Hniman, Adilan; O'thong, Sompong; Boonsawang, Piyarat; Rarngnarong, Athirat; Nisoa, Mudtorlep; Kirdtongmee, Pansak

    2011-11-01

    A biodiesel wastewater treatment technology was investigated for neutral alkalinity and COD removal by microbial fuel cell. An upflow bio-filter circuit (UBFC), a kind of biocatalyst MFC was renovated and reinvented. The developed system was combined with a pre-fermented (PF) and an influent adjusted (IA) procedure. The optimal conditions were operated with an organic loading rate (OLR) of 30.0 g COD/L-day, hydraulic retention time (HRT) of 1.04 day, maintained at pH level 6.5-7.5 and aerated at 2.0 L/min. An external resistance of circuit was set at 10 kΩ. The purposed process could improve the quality of the raw wastewater and obtained high efficiency of COD removal of 15.0 g COD/L-day. Moreover, the cost of UBFC system was only US$1775.7/m3 and the total power consumption was 0.152 kW/kg treated COD. The overall advantages of this invention are suitable for biodiesel wastewater treatment. PMID:21955877

  13. Impact on reactor configuration on the performance of anaerobic MBRs: treatment of settled sewage in temperate climates.

    PubMed

    Martin Garcia, I; Mokosch, M; Soares, A; Pidou, M; Jefferson, B

    2013-09-15

    The treatment efficiency and membrane performance of a granular and suspended growth anaerobic membrane bioreactor (G-AnMBR and AnMBR respectively) were compared and evaluated. Both anaerobic MBRs were operated in parallel during 250 days with low strength wastewater and under UK weather conditions. Both systems presented COD and BOD removal efficiencies of 80-95% and >90% respectively. Effluent BOD remained between 5 and 15 mgBOD L(-1) through the experimental period while effluent COD increased from 25 mg L(-1) to 75 mg L(-1) as temperature decreased from 25 °C to 10 °C respectively indicating the production of non biodegradable organics at lower temperatures. Although similar levels of low molecular weight organics were present in the sludge supernatant, recycling of the mixed liquor from the membrane tank to the bioreactor at a low upflow velocity enhanced interception of solids in the sludge bed of the G-AnMBR limiting the solid and colloidal load to the membrane as compared to the suspended system. Results from flux step test showed that critical flux increased from 4 to 13 L m(-2) h(-1) and from 3 to 5 L m(-2) h(-1) with gas sparging intensities varying from 0.007 m s(-1) to 0.041. Additional long term trials in which the effect of gas sparging rate and backwashing efficiency were assessed confirmed the lower fouling propensity of the G-AnMBR. PMID:23863382

  14. Electronic Problem-Solving Treatment: Description and Pilot Study of an Interactive Media Treatment for Depression

    PubMed Central

    Locke, Steven E; Buckey, Jay C; Sandoval, Luis; Hegel, Mark T

    2012-01-01

    Background Computer-automated depression interventions rely heavily on users reading text to receive the intervention. However, text-delivered interventions place a burden on persons with depression and convey only verbal content. Objective The primary aim of this project was to develop a computer-automated treatment for depression that is delivered via interactive media technology. By using branching video and audio, the program simulates the experience of being in therapy with a master clinician who provides six sessions of problem-solving therapy. A secondary objective was to conduct a pilot study of the program’s usability, acceptability, and credibility, and to obtain an initial estimate of its efficacy. Methods The program was produced in a professional multimedia production facility and incorporates video, audio, graphics, animation, and text. Failure analyses of patient data are conducted across sessions and across problems to identify ways to help the user improve his or her problem solving. A pilot study was conducted with persons who had minor depression. An experimental group (n = 7) used the program while a waitlist control group (n = 7) was provided with no treatment for 6 weeks. Results All of the experimental group participants completed the trial, whereas 1 from the control was lost to follow-up. Experimental group participants rated the program high on usability, acceptability, and credibility. The study was not powered to detect clinical improvement, although these pilot data are encouraging. Conclusions Although the study was not powered to detect treatment effects, participants did find the program highly usable, acceptable, and credible. This suggests that the highly interactive and immersive nature of the program is beneficial. Further clinical trials are warranted. Trial Registration ClinicalTrials.gov NCT00906581; http://clinicaltrials.gov/ct2/show/NCT00906581 (Archived by WebCite at http://www.webcitation.org/6A5Ni5HUp) PMID:23611902

  15. Electronic excitation spectra of molecules in solution calculated using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model with perturbative approach.

    PubMed

    Fukuda, Ryoichi; Ehara, Masahiro; Cammi, Roberto

    2014-02-14

    A perturbative approximation of the state specific polarizable continuum model (PCM) symmetry-adapted cluster-configuration interaction (SAC-CI) method is proposed for efficient calculations of the electronic excitations and absorption spectra of molecules in solutions. This first-order PCM SAC-CI method considers the solvent effects on the energies of excited states up to the first-order with using the zeroth-order wavefunctions. This method can avoid the costly iterative procedure of the self-consistent reaction field calculations. The first-order PCM SAC-CI calculations well reproduce the results obtained by the iterative method for various types of excitations of molecules in polar and nonpolar solvents. The first-order contribution is significant for the excitation energies. The results obtained by the zeroth-order PCM SAC-CI, which considers the fixed ground-state reaction field for the excited-state calculations, are deviated from the results by the iterative method about 0.1 eV, and the zeroth-order PCM SAC-CI cannot predict even the direction of solvent shifts in n-hexane for many cases. The first-order PCM SAC-CI is applied to studying the solvatochromisms of (2,2(')-bipyridine)tetracarbonyltungsten [W(CO)4(bpy), bpy = 2,2(')-bipyridine] and bis(pentacarbonyltungsten)pyrazine [(OC)5W(pyz)W(CO)5, pyz = pyrazine]. The SAC-CI calculations reveal the detailed character of the excited states and the mechanisms of solvent shifts. The energies of metal to ligand charge transfer states are significantly sensitive to solvents. The first-order PCM SAC-CI well reproduces the observed absorption spectra of the tungsten carbonyl complexes in several solvents.

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

    NASA Astrophysics Data System (ADS)

    Fukuda, Ryoichi; Ehara, Masahiro; Cammi, Roberto

    2014-02-01

    A perturbative approximation of the state specific polarizable continuum model (PCM) symmetry-adapted cluster-configuration interaction (SAC-CI) method is proposed for efficient calculations of the electronic excitations and absorption spectra of molecules in solutions. This first-order PCM SAC-CI method considers the solvent effects on the energies of excited states up to the first-order with using the zeroth-order wavefunctions. This method can avoid the costly iterative procedure of the self-consistent reaction field calculations. The first-order PCM SAC-CI calculations well reproduce the results obtained by the iterative method for various types of excitations of molecules in polar and nonpolar solvents. The first-order contribution is significant for the excitation energies. The results obtained by the zeroth-order PCM SAC-CI, which considers the fixed ground-state reaction field for the excited-state calculations, are deviated from the results by the iterative method about 0.1 eV, and the zeroth-order PCM SAC-CI cannot predict even the direction of solvent shifts in n-hexane for many cases. The first-order PCM SAC-CI is applied to studying the solvatochromisms of (2,2'-bipyridine)tetracarbonyltungsten [W(CO)4(bpy), bpy = 2,2'-bipyridine] and bis(pentacarbonyltungsten)pyrazine [(OC)5W(pyz)W(CO)5, pyz = pyrazine]. The SAC-CI calculations reveal the detailed character of the excited states and the mechanisms of solvent shifts. The energies of metal to ligand charge transfer states are significantly sensitive to solvents. The first-order PCM SAC-CI well reproduces the observed absorption spectra of the tungsten carbonyl complexes in several solvents.

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

    NASA Astrophysics Data System (ADS)

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

    2011-06-01

    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.

  18. Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone

    DOE PAGES

    Hansen, Jared A.; Bauman, Nicholas P.; Shen, Jun; Borden, Weston Thatcher; Piecuch, Piotr

    2015-12-09

    In this paper, the four, closely spaced, lowest energy electronic states of the challenging, D4h-symmetric, 1,2,3,4-cyclobutanetetraone (C4O4) molecule have been investigated using high-level ab initio methods. The calculated states include the closed-shell singlet 8π(1A1g) state, the singlet 10π(1A1g) state, in which the π-type lowest unoccupied molecular orbital (LUMO) of the 8π(1A1g) reference is doubly occupied and the σ-type highest occupied molecular orbital (HOMO) is empty, and the open-shell singlet and triplet states, designated as 9π(1B2u) and 9π(3B2u), respectively, originating from single occupancy of the HOMO and LUMO. Our focus is on single-reference coupled-cluster (CC) approaches capable of handling electronic near-degeneraciesmore » in diradicals, especially the completely renormalised CR-CC(2,3) and active-space CCSDt methods, along with their CCSD and EOMCCSD counterparts. The internally contracted multi-reference configuration interaction calculations with a quasi-degenerate Davidson correction are performed as well. Our computations demonstrate that the state ordering is 9π(3B2u) < 8π(1A1g) < 9π(1B2u) < 10π(1A1g) and that the 8π(1A1g) - 9π(3B2u) gap is in the 7–11 kJ/mol range, in reasonable agreement with the negative ion photoelectron spectroscopy measurements, which give 6.27 ± 0.5 kJ/mol. Finally, in addition to the theory level used, geometry relaxation and basis set play a significant role in determining the state ordering and energy spacings. In particular, it is unsafe to use lower level, non-CC geometries and smaller basis sets.« less

  19. Electronic excitation spectra of molecules in solution calculated using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model with perturbative approach

    SciTech Connect

    Fukuda, Ryoichi Ehara, Masahiro; Cammi, Roberto

    2014-02-14

    A perturbative approximation of the state specific polarizable continuum model (PCM) symmetry-adapted cluster-configuration interaction (SAC-CI) method is proposed for efficient calculations of the electronic excitations and absorption spectra of molecules in solutions. This first-order PCM SAC-CI method considers the solvent effects on the energies of excited states up to the first-order with using the zeroth-order wavefunctions. This method can avoid the costly iterative procedure of the self-consistent reaction field calculations. The first-order PCM SAC-CI calculations well reproduce the results obtained by the iterative method for various types of excitations of molecules in polar and nonpolar solvents. The first-order contribution is significant for the excitation energies. The results obtained by the zeroth-order PCM SAC-CI, which considers the fixed ground-state reaction field for the excited-state calculations, are deviated from the results by the iterative method about 0.1 eV, and the zeroth-order PCM SAC-CI cannot predict even the direction of solvent shifts in n-hexane for many cases. The first-order PCM SAC-CI is applied to studying the solvatochromisms of (2,2{sup ′}-bipyridine)tetracarbonyltungsten [W(CO){sub 4}(bpy), bpy = 2,2{sup ′}-bipyridine] and bis(pentacarbonyltungsten)pyrazine [(OC){sub 5}W(pyz)W(CO){sub 5}, pyz = pyrazine]. The SAC-CI calculations reveal the detailed character of the excited states and the mechanisms of solvent shifts. The energies of metal to ligand charge transfer states are significantly sensitive to solvents. The first-order PCM SAC-CI well reproduces the observed absorption spectra of the tungsten carbonyl complexes in several solvents.

  20. Transient Palladadiphosphanylcarbenes: Singlet Carbenes with an “Inverse” Electronic Configuration (pπ2 instead of σ2) and Unusual Transannular Metal–Carbene Interactions (πC→pd Donation and σPd→C Back-donation)

    PubMed Central

    Vignolle, Joan; Gornitzka, Heinz; Maron, Laurent; Schoeller, Wolfgang W.; Bourissou, Didier; Bertrand, Guy

    2008-01-01

    Upon treatment with [PdCl(allyl)]2, asymmetrically substituted α, α′-diphosphanyl diazo compounds eliminate dinitrogen to afford C-chlorodiphosphanylmethanide complexes in high yields. In the presence of a chloride-abstracting agent, such as sodium tetraphenylborate, the C-chlorodiphosphanylmethanide complexes react with pyridine and trimethylphosphine, readily affording the corresponding nitrogen and phosphorus ylides. The postulated intermediate in this process, namely palladadiphosphanylcarbenes, could not be spectroscopically characterized, but their transient formation was chemically supported further by a Lewis base exchange reaction between pyridine and 4-dimethylaminopyridine. This hypothesis has also been substantiated by computing the corresponding dissociation energy using two model systems featuring methyl groups at the phosphorus. Of particular interest, density functional theory calculations reveal that these palladadiphosphanylcarbenes have a singlet ground state with an “inverse” pπ2 electronic configuration and a distorted geometry associated with unusual transannular metal–carbene interactions (πC→Pd donation and σPd→C back-donation). PMID:17243835

  1. Enthalpy (DeltaH) and entropy (DeltaS) for pi-stacking interactions in near-sandwich configurations: relative importance of electrostatic, dispersive, and charge-transfer effects.

    PubMed

    Gung, Benjamin W; Xue, Xiaowen; Zou, Yan

    2007-03-30

    Interactions between two aromatic rings with various substituents in a near-sandwich configuration have been quantitatively studied by using the triptycene derived molecular models. This model system allows a stacking arrangement of two arenes to assume a near-perfect face-to-face configuration in its ground state conformation. Comparing to our previous study of the parallel displaced configuration, repulsive interactions are predominant for most arenes currently studied. However, if one arene is strongly electron deficient (Ar2=pentafluorobenzoate), attractive interactions were observed regardless of the character of the other arene (Ar1). For stacking interactions between Me2NC6H4 and C6F5CO groups, a DeltaH of -1.84+/-0.2 kcal/mol and a DeltaS of -2.9+/-0.8 cal/(mol.K) were determined. The general trend in the attractive stacking interaction toward a pentafluorobenzoate is Me2NC6H4>Me3C6H2>Me2C6H3>MeC6H4>MeOC6H4>C6H5>O2NC6H4. The observed trend is consistent with a donor-acceptor relationship and the acceptor is a C6F5CO group.

  2. Behavioral Objectives, Sequence, and Aptitude Treatment Interactions in CAI.

    ERIC Educational Resources Information Center

    Tobias, Sigmund; Duchastel, Philippe C.

    The interaction of behavioral objectives, sequence order, and test and state anxiety were investigated. The study had four purposes: 1) to examine the effects of objectives on achievement; 2) to investigate the effects of sequencing; 3) to study the interaction of availability of objectives and sequence; 4) to study the effects of objectives and…

  3. Aptitude-Treatment Interaction Effects on Explicit Rule Learning: A Latent Growth Curve Analysis

    ERIC Educational Resources Information Center

    Hwu, Fenfang; Pan, Wei; Sun, Shuyan

    2014-01-01

    Finding the match between individuals and educational treatments is the aim of both educators and the aptitude-treatment interaction research paradigm. Using the latent growth curve analysis, the present study investigates the interaction between the type of explicit instructional approaches (deductive vs. explicit-inductive) and the level of…

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

    PubMed

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

    2007-06-21

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

  5. Polysoaps: Configurations and Elasticity

    NASA Astrophysics Data System (ADS)

    Halperin, A.

    1997-03-01

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

  6. Field theoretic treatment of gravitational interaction in electrodynamics

    NASA Astrophysics Data System (ADS)

    Serdyukov, A. N.

    2011-03-01

    A theory of gravitational interaction in classical electrodynamics is developed on the basis of an earlier-proposed minimal relativistic model of gravitation. From the variation principle, a system of gaugeinvariant equations of the interacting electromagnetic and gravitational fields is deduced and their common energy-momentum tensor is constructed. A rigorous solution to the problem of regularizing the field mass of a point charge is given with consideration for the coupling energy of the gravitational interaction. The propagation of electromagnetic waves in the gravitational field is discussed. It is shown that, under the condition of the existing resonant ratio 2: 3 for the periods of Mercury's orbital revolution and daily rotation, tidal forces cause a regular shift in the planet's perihelion in an observable forward direction.

  7. Retrieval/ex situ thermal treatment scoring interaction report

    SciTech Connect

    Raivo, B.D.; Richardson, J.G.

    1993-11-01

    A retrieval/ex situ thermal treatment technology process for the Idaho National Engineering Laboratory transuranic waste pits and trenches is present. A system performance score is calculated, and assumptions, requirements, and reference baseline technologies for all subelements are included.

  8. SASSI system software configuration

    SciTech Connect

    Weiner, E.O.

    1994-08-01

    The SASSI (System for Analysis for Soil-Structure Interaction) computer program was obtained by WHC from the University of California at Berkeley for seismic structural analysis of complex embedded building configurations. SASSI was developed in the 1980`s by a team of doctoral students under the direction of Prof. J. Lysmer. The program treats three-dimensional soil-structure interaction problems with the flexible volume substructuring method. In the 1970`s, the same organization developed the FLUSH program, which has achieved widespread international usage in the seismic analysis of structures. SASSI consists of nine modules, each of which are to be run as a separate execution. The SASSI source code, dated 1989 and identified as a Cray version, was put up on the RL Cray XM/232 Unicos system in 1991. That system was removed at the end of 1993, and SASSI is now installed on the LANL Cray YMP systems.

  9. Feasibility assessment of the interactive use of a Monte Carlo algorithm in treatment planning for intraoperative electron radiation therapy.

    PubMed

    Guerra, Pedro; Udías, José M; Herranz, Elena; Santos-Miranda, Juan Antonio; Herraiz, Joaquín L; Valdivieso, Manlio F; Rodríguez, Raúl; Calama, Juan A; Pascau, Javier; Calvo, Felipe A; Illana, Carlos; Ledesma-Carbayo, María J; Santos, Andrés

    2014-12-01

    This work analysed the feasibility of using a fast, customized Monte Carlo (MC) method to perform accurate computation of dose distributions during pre- and intraplanning of intraoperative electron radiation therapy (IOERT) procedures. The MC method that was implemented, which has been integrated into a specific innovative simulation and planning tool, is able to simulate the fate of thousands of particles per second, and it was the aim of this work to determine the level of interactivity that could be achieved. The planning workflow enabled calibration of the imaging and treatment equipment, as well as manipulation of the surgical frame and insertion of the protection shields around the organs at risk and other beam modifiers. In this way, the multidisciplinary team involved in IOERT has all the tools necessary to perform complex MC dosage simulations adapted to their equipment in an efficient and transparent way. To assess the accuracy and reliability of this MC technique, dose distributions for a monoenergetic source were compared with those obtained using a general-purpose software package used widely in medical physics applications. Once accuracy of the underlying simulator was confirmed, a clinical accelerator was modelled and experimental measurements in water were conducted. A comparison was made with the output from the simulator to identify the conditions under which accurate dose estimations could be obtained in less than 3 min, which is the threshold imposed to allow for interactive use of the tool in treatment planning. Finally, a clinically relevant scenario, namely early-stage breast cancer treatment, was simulated with pre- and intraoperative volumes to verify that it was feasible to use the MC tool intraoperatively and to adjust dose delivery based on the simulation output, without compromising accuracy. The workflow provided a satisfactory model of the treatment head and the imaging system, enabling proper configuration of the treatment planning

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

    NASA Astrophysics Data System (ADS)

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

    2012-05-01

    The valence excitation spectra of the copper tetrachloride and copper tetrabromide open-shell dianions, CuCl42- and CuBr42-, 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 CuCl42- and CuBr42- 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 CuCl42- and CuBr42- 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-EOMCCSD(2p-1h) approaches in the EA case, with those obtained with the higher-level IP-EOMCC and EA-EOMCC theories with up to 3-hole-2-particle (3h-2p) and 3-particle-2-hole (3p-2h) excitations treated via active orbitals, abbreviated as IP-EOMCCSD(3h-2p) and EA-EOMCCSD(3p-2h), respectively, as well as with the available experimental data. It is demonstrated that all of the employed DKH2-based IP-SAC-CI and IP-EOMCC methods offer a reliable description of the valence excited states of the CuCl42- and CuBr42- complexes that correspond to transitions from doubly occupied MOs to SOMO, accurately reproducing the observed UV-vis absorption spectra in both peak positions and intensities, which enables a rigorous assignment of the

  11. Unsteady triple-shock configurations and vortex contact structures initiated by the interaction of an energy source with a shock layer in gases

    NASA Astrophysics Data System (ADS)

    Azarova, O. A.; Gvozdeva, L. G.

    2016-08-01

    The effect of physical and chemical properties of the gaseous medium on the formation of triple Mach configurations and vortex contact structures and on the stagnation pressure and drag force dynamics has been studied for supersonic flows with external energy sources. For the ratio of specific heats that varies in a range of 1.1-1.4, a significant (up to 51.8%) difference has been obtained for the angles of triple-shock configurations in flows at Mach 4 past a cylindrically blunted plate. When studying the dynamics of the decreases in the stagnation pressure and drag force, it has been revealed that these effects are amplified and the vortex mechanism of drag reduction starts to prevail as the adiabatic index decreases.

  12. Predictors of treatment attrition and treatment length in Parent-Child Interaction Therapy in Taiwanese families✩,✩✩

    PubMed Central

    Chen, Yi-Chuen; Fortson, Beverly L.

    2015-01-01

    Parent–Child Interaction Therapy (PCIT) has been used successfully in the United States and in other countries around the world, but its use in Asian countries has been more limited. The present study is the first of its kind to examine the predictors of treatment attrition and length in a sample of Taiwanese caregivers and their children. It is also the first to examine PCIT outcomes in Taiwanese families. Maladaptive personality characteristics of the caregiver were the best predictor of attrition, followed by single-parent, removal of the child from the home, and lower levels of caregiver education. Treatment length was predicted by child minority status and parent–child interactions (i.e., parent commands and negative parent talk). In terms of outcomes, statistically significant treatment changes were noted for all treatment outcome variables at post-treatment and at 3-month follow-up. These findings suggest that PCIT is a promising intervention for this population. The predictors of treatment attrition and length can be used when Taiwanese caregiver–child dyads present for services so that additional assistance can be provided prior to or during treatment to increase adherence to the recommended number of treatment sessions for maximal impact. Future studies may replicate the present study with a larger clinical sample to examine the long-term effects of PCIT and to include a no-treatment control condition to afford a more robust empirical evaluation. PMID:26705373

  13. Interaction effects of treatment setting and client characteristics on retention and completion.

    PubMed

    Klein, Chris; di Menza, Salvatore; Arfken, Cynthia; Schuster, Charles R

    2002-01-01

    Client-treatment matching assumes treatment outcome will be improved if characteristics of clients are matched to specific elements of treatment. Few empirical studies, however, have examined matching across different types of treatment settings. The present research examined differences in demographics and substance-related problems in populations admitted to three substance abuse treatment settings--outpatient (n = 1132), intensive outpatient (n = 1190), and residential (n = 149)--and tested whether interactions between client characteristics and type of setting predicted rates of 30-day retention and treatment completion. In addition, three specific hypotheses based on prior theoretical and empirical investigations were tested. Client characteristics included demographic information (e.g., sex, age, race) and Addiction Severity Index (ASI) composite scores. Client-setting interactions were found for both retention and completion. All three hypotheses received at least partial support. Implications for client assignment and future research are discussed.

  14. [Postpartal depression: possible effects on early mother-child interaction and psychotherapeutical treatment approach].

    PubMed

    Reck, Corinna

    2007-01-01

    The interaction between mother and child helds a central position in in- and outpatient treatment of postpartal depressive mothers. Infants are highly sensitive towards the emotional state of their mothers and other attachment figures. This sensivity is essential for the comprehension of the influence of a psychiatric illness of the mother on child development Postpartal depression as the most common psychiatric illness in young mothers takes a central part. The specific situation of young depressive mothers demands an adaptation of the therapeutic treatment. Different approaches towards the treatment of postpartal depression with respect to the mother-child interaction are elucidated.

  15. Prognostic and Predictive Values and Statistical Interactions in the Era of Targeted Treatment.

    PubMed

    Satagopan, Jaya M; Iasonos, Alexia; Zhou, Qin

    2015-11-01

    The current era of targeted treatment has accelerated the interest in studying gene-treatment, gene-gene, and gene-environment interactions using statistical models in the health sciences. Interactions are incorporated into models as product terms of risk factors. The statistical significance of interactions is traditionally examined using a likelihood ratio test (LRT). Epidemiological and clinical studies also evaluate interactions in order to understand the prognostic and predictive values of genetic factors. However, it is not clear how different types and magnitudes of interaction effects are related to prognostic and predictive values. The contribution of interaction to prognostic values can be examined via improvements in the area under the receiver operating characteristic curve due to the inclusion of interaction terms in the model (ΔAUC). We develop a resampling based approach to test the significance of this improvement and show that it is equivalent to LRT. Predictive values provide insights into whether carriers of genetic factors benefit from specific treatment or preventive interventions relative to noncarriers, under some definition of treatment benefit. However, there is no unique definition of the term treatment benefit. We show that ΔAUC and relative excess risk due to interaction (RERI) measure predictive values under two specific definitions of treatment benefit. We investigate the properties of LRT, ΔAUC, and RERI using simulations. We illustrate these approaches using published melanoma data to understand the benefits of possible intervention on sun exposure in relation to the MC1R gene. The goal is to evaluate possible interventions on sun exposure in relation to MC1R. PMID:26349638

  16. Prognostic and Predictive Values and Statistical Interactions in the Era of Targeted Treatment.

    PubMed

    Satagopan, Jaya M; Iasonos, Alexia; Zhou, Qin

    2015-11-01

    The current era of targeted treatment has accelerated the interest in studying gene-treatment, gene-gene, and gene-environment interactions using statistical models in the health sciences. Interactions are incorporated into models as product terms of risk factors. The statistical significance of interactions is traditionally examined using a likelihood ratio test (LRT). Epidemiological and clinical studies also evaluate interactions in order to understand the prognostic and predictive values of genetic factors. However, it is not clear how different types and magnitudes of interaction effects are related to prognostic and predictive values. The contribution of interaction to prognostic values can be examined via improvements in the area under the receiver operating characteristic curve due to the inclusion of interaction terms in the model (ΔAUC). We develop a resampling based approach to test the significance of this improvement and show that it is equivalent to LRT. Predictive values provide insights into whether carriers of genetic factors benefit from specific treatment or preventive interventions relative to noncarriers, under some definition of treatment benefit. However, there is no unique definition of the term treatment benefit. We show that ΔAUC and relative excess risk due to interaction (RERI) measure predictive values under two specific definitions of treatment benefit. We investigate the properties of LRT, ΔAUC, and RERI using simulations. We illustrate these approaches using published melanoma data to understand the benefits of possible intervention on sun exposure in relation to the MC1R gene. The goal is to evaluate possible interventions on sun exposure in relation to MC1R.

  17. Qualitative Treatment-Subgroup Interactions in a Randomized Clinical Trial of Treatments for Adolescents with ADHD: Exploring What Cognitive-Behavioral Treatment Works for Whom

    PubMed Central

    Geurts, Hilde M.; Prins, Pier J. M.; Van Mechelen, Iven; Van der Oord, Saskia

    2016-01-01

    Objective This study explored qualitative treatment-subgroup interactions within data of a RCT with two cognitive behavioral treatments (CBT) for adolescents with ADHD: a planning-focused (PML) and a solution-focused CBT (SFT). Qualitative interactions imply that which treatment is best differs across subgroups of patients, and are therefore most relevant for personalized medicine. Methods Adolescents with ADHD (N = 159) received either PML or SFT. Pre-, post- and three-month follow-up data were gathered on parent-rated ADHD symptoms and planning problems. Pretreatment characteristics were explored as potential qualitative moderators of pretest to follow-up treatment effects, using an innovative analyses technique (QUINT; Dusseldorp & Van Mechelen, 2014). In addition, qualitative treatment-subgroup interactions for the therapeutic changes from pre- to posttest and from post- to follow-up test were investigated. Results For the entire time span from pretest to follow-up only a quantitative interaction was found, while from posttest to follow-up qualitative interactions were found: Adolescents with less depressive symptoms but more anxiety symptoms showed more improvement when receiving PML than SFT, while for other adolescents the effects of PML and SFT were comparable. Discussion Whereas subgroups in both treatments followed different trajectories, no subgroup was found for which SFT outperformed PML in terms of the global change in symptoms from pretest to three months after treatment. This implies that, based on this exploratory study, there is no need for personalized treatment allocation with regard to the CBTs under study for adolescents with ADHD. However, for a subgroup with comorbid anxiety symptoms but low depression PML clearly appears the treatment of preference. Trial Registration Nederlands Trial Register NTR2142 PMID:26977602

  18. Feminist-cognitive-behavioral and process-psychodynamic treatments for men who batter: interaction of abuser traits and treatment models.

    PubMed

    Saunders, D G

    1996-01-01

    At a community-based domestic violence program, 218 men with a history of partner abuse were randomly assigned to either feminist-cognitive-behavioral or process-psychodynamic group treatments. The treatments were not hypothesized to differ in outcome. However, men with particular characteristics were expected to have lower recidivism rates depending on the type of treatment received. Treatment integrity was verified through audio-taped codings of each session. The partners of 79% of the 136 treatment completers gave reports of the men's behavior an average of 2 years post-treatment. These reports were supplemented with arrest records and self-reports. Rates of violence did not differ significantly between the two types of treatment nor did reports from the women of their fear level, general changes perceived in the men, and conflict resolution methods. However, interaction effects were found between some offender traits and the two treatments. As predicted, men with dependent personalities had better outcomes in the process-psychodynamic groups and those with antisocial traits had better outcomes in the cognitive-behavioral groups. The results suggest that more effective treatment may occur if it is tailored to specific characteristics of offenders.

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

    PubMed

    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.

  20. A Large-scale Relativistic Configuration-interaction Approach: Application to the 4s2 - 4s4p Transition Energies and E1 Rates for Zn-like Ions

    SciTech Connect

    Chen, M H; Cheng, K T

    2009-08-28

    Relativistic configuration-interaction calculations of the 4s4p excitation energies and 4s{sup 2} - 4s4p E1 transitions for Zn-like ions from Z = 30 to 92 are shown. B-spline basis functions are used for these large-scale calculations. QED corrections to the excitation energies are also calculated. Results are in good agreement with other theories and with experiment, and demonstrate the utility of this method for high-precision atomic structure calculations not just for few-electron systems but also for large atomic systems such as Zn-like ions along the entire isoelectronic sequence.

  1. Monitoring local configuration and anomalously slow relaxation of a nonergodic system of interacting liquid nanoclusters in a disordered confinement of a random porous medium

    NASA Astrophysics Data System (ADS)

    Borman, V. D.; Belogorlov, A. A.; Bortnikova, S. A.; Tronin, V. N.

    2016-09-01

    The relaxation of a confined nonwetting liquid dispersed in a disordered nanoporous medium has been experimentally studied in the system consisting of water and the L23 hydrophobized silica gel. Discovered that the relaxation of these states to study the system occurs as a result of the relaxation of local metastable configurations of filled and empty pores of the porous medium. Such relaxation occurs abnormally slowly back to the power law with the exponent α < 0.16. The observed anomalously slow relaxation of such a system and comparison with the time dependence of the volume of the confined liquid obtained in confirm the correctness of the description of disordered media on the basis of the notion of local metastable structures.

  2. Operational Dynamic Configuration Analysis

    NASA Technical Reports Server (NTRS)

    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

  3. Configuration Effects on Liner Performance

    NASA Technical Reports Server (NTRS)

    Gerhold, Carl H.; Brown, Martha C.; Jones, Michael G.; Howerton, Brian M.

    2012-01-01

    The acoustic performance of a duct liner depends not only on the intrinsic properties of the liner but also on the configuration of the duct in which it is used. A series of experiments is performed in the NASA Langley Research Center Curved Duct Test Rig (at Mach 0.275) to evaluate the effect of duct configuration on the acoustic performance of single degree of freedom perforate-over-honeycomb liners. The liners form the sidewalls of the duct's test section. Variations of duct configuration include: asymmetric (liner on one side and hard wall opposite) and symmetric (liner on both sides) wall treatment; inlet and exhaust orientation, in which the sound propagates either against or with the flow; and straight and curved flow path. The effect that duct configuration has on the overall acoustic performance, particularly the shift in frequency and magnitude of peak attenuation, is quantified. The redistribution of incident mode content is shown. The liners constitute the side walls of the liner test section and the scatter of incident horizontal order 1 mode by the asymmetric treatment and order 2 mode by the symmetric treatment into order 0 mode is shown. Scatter of order 0 incident modes into higher order modes is also shown. This redistribution of mode content is significant because it indicates that the liner design can be manipulated such that energy is scattered into more highly attenuated modes, thus enhancing liner performance.

  4. Review of Top 10 Prescribed Drugs and Their Interaction with Dental Treatment.

    PubMed

    Weinstock, Robert J; Johnson, Michael P

    2016-04-01

    The proportion of people over age 60 is growing faster than any other group. Many patients take several medications to manage multiple chronic medical conditions. Poor oral health is common and dental visits by patients over the age of 65 are increasing. The dentist must recognize that these medications may interact with dental treatment. This article reviews the top 10 prescribed drugs as listed in the IMS Institute national prescription audit in January 2015 and reviews the interactions between these medications and dental treatment. The medications reviewed include levothyroxine, acetaminophen/hydrocodone, lisinopril, metoprolol, atorvastatin, amlodipine, metformin, omeprazole, simvastatin, and albuterol. PMID:27040293

  5. Computer-aided method for calculating animal configurations during social interactions from two-dimensional coordinates of color-marked body parts.

    PubMed

    Sustr, P; Spinka, M; Cloutier, S; Newberry, R C

    2001-08-01

    In an experiment investigating the impact of preweaning social experience on later social behavior in pigs, we were interested in the mutual spatial positions of pigs during paired social interactions. To obtain these data, we applied a different colored mark to the head and back of each of 2 pigs per group and videotaped the pigs' interactions. We used the EthoVision tracking system to provide x,y coordinates of the four colored marks every 0.2 sec. This paper describes the structure and functioning of a FoxPro program designed to clean the raw data and use it to identify the mutual body positions of the 2 animals at 0.2-sec intervals. Cleaning the data was achieved by identifying invalid data points and replacing them by interpolations. An algorithm was then applied to extract three variables from the coordinates: (1) whether the two pigs were in body contact; (2) the mutual orientation (parallel, antiparallel, or perpendicular) of the two pigs; and (3) whether the pig in the "active" position made snout contact in front of, or behind, the ear base of the other pig. Using these variables, we were able to identify five interaction types: Pig A attacks, Pig B attacks, undecided head-to-head position, "clinch" resting position, or no contact. To assess the reliability of the automatic system, a randomly chosen 5-min videotaped interaction was scored for mutual positions both visually (by 2 independent observers) and automatically. Good agreement was found between the data from the 2 observers and between each observer's data and the data from the automated system, as assessed using Cohen's kappa coefficients.

  6. Phosphorylation of the butyrate-enhanced protein, histone H1/sup 0/, in Chinese hamster cells. [Effects on H1 configuration and on H1-DNA interactions

    SciTech Connect

    D'Anna, J.A.; Gurley, L.R.; Becker, R.R.; Barham, S.S.; Walters, R.A.; Tobey, R.A.

    1980-01-01

    Although the model studies focus attention upon the ability of H1 phosphorylation to alter H1-DNA interactions, the molecular effects of H1 phosphorylation in chromatin remain unresolved. Part of the difficulty has been technical. For example, most H1 molecules become dephosphorylated during the isolation of chromatin and chromosomes; therefore, it has not been possible to compare the properties of fully phosphorylated chromatin or chromatin subunits with those of their unphosphorylated counterparts. Recent reports, however, suggest that it may be possible to replace unphosphorylated H1 with phosphorylated H1 in oligonucleosomes, nucleosomes, and chromatosomes. Hence, in the near future, we anticipate significant advances in this area.

  7. Predicting Treatment and Follow-up Attrition in Parent-Child Interaction Therapy

    ERIC Educational Resources Information Center

    Fernandez, Melanie A.; Eyberg, Sheila M.

    2009-01-01

    Predictors of attrition from individual parent-child interaction therapy were examined for 99 families of preschoolers with disruptive behavior disorders. Seventy-one percent of treatment dropouts were identified by lower SES, more maternal negative talk, and less maternal total praise at pretreatment. Following PCIT, families were randomly…

  8. Testing Predictions of the Interactive Activation Model in Recovery from Aphasia after Treatment

    ERIC Educational Resources Information Center

    Jokel, Regina; Rochon, Elizabeth; Leonard, Carol

    2004-01-01

    This paper presents preliminary results of pre- and post-treatment error analysis from an aphasic patient with anomia. The Interactive Activation (IA) model of word production (Dell, Schwartz, Martin, Saffran, & Gagnon, 1997) is utilized to make predictions about the anticipated changes on a picture naming task and to explain emerging patterns.…

  9. An Aptitude-Treatment Interaction Approach to Writing-to-Learn

    ERIC Educational Resources Information Center

    Kieft, Marleen; Rijlaarsdam, Gert; van den Bergh, Huub

    2008-01-01

    In this article, we propose to link the study of writing-to-learn to the theory of aptitude-treatment interaction (ATI). In an experimental study we examined the effects of a course on ''Writing-to-learn about literary stories'' consisting of writing tasks adapted to either a planning or a revising writing strategy. We hypothesized that the…

  10. Dentist-Patient Interactions in Treatment Decision-Making: A Qualitative Study.

    ERIC Educational Resources Information Center

    Redford, Maryann; Gift, Helen C.

    1997-01-01

    A University of North Carolina study using focus groups of dentists and patients found dentist-patient interactions play an important role in treatment decision-making, and are predicated on non-clinical factors, including dentists' intuition and judgment and patient impressions of dentists' examination styles, personalities, and interpersonal…

  11. Are Contextual and Designed Student-Student Interaction Treatments Equally Effective in Distance Education?

    ERIC Educational Resources Information Center

    Borokhovski, Eugene; Tamim, Rana; Bernard, Robert M.; Abrami, Philip C.; Sokolovskaya, Anna

    2012-01-01

    This systematic review draws from and builds upon the results of a meta-analysis of the achievement effects of three types of interaction treatments in distance education: student-student, student-teacher, and student-content (Bernard et al., "Review of Educational Research," 79(3), 1243-1289, 2009). This follow-up study considers two forms of…

  12. The aggregation behavior and interactions of yak milk protein under thermal treatment.

    PubMed

    Wang, T T; Guo, Z W; Liu, Z P; Feng, Q Y; Wang, X L; Tian, Q; Ren, F Z; Mao, X Y

    2016-08-01

    The aggregation behavior and interactions of yak milk protein were investigated after heat treatments. Skim yak milk was heated at temperatures in the range of 65 to 95°C for 10 min. The results showed that the whey proteins in yak milk were denatured after heat treatment, especially at temperatures higher than 85°C. Sodium dodecyl sulfate-PAGE analysis indicated that heat treatment induced milk protein denaturation accompanied with aggregation to a certain extent. When the heating temperature was 75 and 85°C, the aggregation behavior of yak milk proteins was almost completely due to the formation of disulfide bonds, whereas denatured α-lactalbumin and β-lactoglobulin interacted with κ-casein. When yak milk was heated at 85 and 95°C, other noncovalent interactions were found between proteins including hydrophobic interactions. The particle size distributions and microstructures demonstrated that the heat stability of yak milk proteins was significantly lowered by heat treatment. When yak milk was heated at 65 and 75°C, no obvious changes were found in the particle size distribution and microstructures in yak milk. When the temperature was 85 and 95°C, the particle size distribution shifted to larger size trend and aggregates were visible in the heated yak milk.

  13. Computer Lab Configuration.

    ERIC Educational Resources Information Center

    Wodarz, Nan

    2003-01-01

    Describes the layout and elements of an effective school computer lab. Includes configuration, storage spaces, cabling and electrical requirements, lighting, furniture, and computer hardware and peripherals. (PKP)

  14. CONFIGURATION GENERATOR MODEL

    SciTech Connect

    A. Alsaed

    2004-11-18

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

  15. Interaction between two HTR2A polymorphisms and gender is associated with treatment response in MDD.

    PubMed

    Viikki, Merja; Huuhka, Kaija; Leinonen, Esa; Illi, Ari; Setälä-Soikkeli, Eija; Huuhka, Martti; Mononen, Nina; Lehtimäki, Terho; Kampman, Olli

    2011-08-21

    The 5HT2A receptor gene (HTR2A) polymorphisms rs7997012 and rs6311 have in some earlier studies been associated with serotonin selective reuptake inhibitor (SSRI) treatment response in major depressive disorder (MDD), but the findings are inconsistent. The aim of the present study was to test for an association between two HTR2A polymorphisms (rs7997012 and rs6311), their interaction and the Montgomery and Åsberg Depression Rating Scale (MADRS) score change after ECT or SSRI treatment. The total number of patients was 218. All were treated in outpatient care. Of these, 119 subjects had treatment-resistant MDD and were treated with ECT and 99 were depressive patients treated with SSRI. Treatment response was assessed by MADRS. Patients scoring <8 on post-treatment MADRS were considered remitters. Neither rs7997012 nor rs6311 HTR2A polymorphism was significantly associated with MADRS score change alone, but the interaction between them and gender explained 14% of the variance in MADRS score change. The finding suggests an association between MADRS score change and interaction of HTR2A polymorphisms, rs7997012 and rs6311 and gender.

  16. Cocaine Treatment and Prenatal Environment Interact to Disrupt Intergenerational Maternal Behavior in Rats

    PubMed Central

    Johns, Josephine M.; Elliott, Deborah L.; Hofler, Vivian E.; Joyner, Paul W.; McMurray, Matthew S.; Jarrett, Thomas M.; Haslup, Amber M.; Middleton, Christopher L.; Elliott, Jay C.; Walker, Cheryl H.

    2011-01-01

    The link between impaired maternal behavior (MB) and cocaine treatment could result from drug-induced decreases in maternal reactivity to offspring, prenatal drug exposure (PDE) in offspring that could alter their ability to elicit MB, or the interaction of both, which could subsequently impair MB of the 1st-generation dams. Following chronic or intermittent cocaine or saline treatment during gestation, rat dams rearing natural or cross-fostered litters were compared along with untreated dams for MB. Untreated 1st-generation females with differentially treated rearing dams and PDE were tested for MB with their natural litters. The authors report disruptions in MB in dams and their 1st-generation offspring, attributable to main and interaction effects of maternal treatment, litter PDE, and rearing experience. PMID:16420163

  17. Comparative Study of Absorption Spectra of V2+, Cr3+, and Mn4+ in α-Al2O3 Based on First-Principles Configuration--Interaction Calculations

    NASA Astrophysics Data System (ADS)

    Novita, Mega; Ogasawara, Kazuyoshi

    2012-10-01

    First-principles configuration--interaction (CI) calculations of the multiplet structures and the ground-state (GS) absorption spectra of isoelectronic 3d3 ions such as V2+, Cr3+, and Mn4+ in α-Al2O3 have been performed. The results of the molecular orbital (MO) calculations without lattice-relaxation effect indicated that the GSMOs are not appropriate for the calculation of the absorption spectra in the case of V2+ in α-Al2O3 (α-Al2O3:V2+) due to the strong mixing between the V 3d orbitals and the conduction band. Therefore we investigated the effect of orbital-relaxation by tentatively performing CI calculations using MOs obtained for several excited states and the CI calculation using the MOs in the intermediate t2g{}1.5eg{}1.5 configuration was found to give reasonable theoretical spectra. The theoretical peak energies and the relative peak intensities were improved further for α-Al2O3:V2+ and α-Al2O3:Cr3+ by consideration of energy corrections such as configuration-dependent correction (CDC) and correlation correction (CC). The comparison between the theoretical spectra and the experimental ones indicated that the theoretical spectra were significantly improved for α-Al2O3:V2+ and α-Al2O3:Cr3+ by consideration of the lattice-relaxation effect. As a result, the tendency of the variation of the peak energies among the isoelectronic 3d3 ions was clearly reproduced by the first-principles calculations. It was also found that none of the orbital-relaxation, the lattice-relaxation, CDC, and CC has significant effects on the absorption spectra of Mn4+ in α-Al2O3.

  18. Configuration-interaction-induced dynamic spin polarization of the Ar*(2p{sub 1/2,3/2}{sup -1}4s{sub 1/2}){sub J=1} resonant Auger decay

    SciTech Connect

    Lohmann, B.; Langer, B.; Snell, G.; Canton, S.; Berrah, N.; Kleiman, U.; Becker, U.; Martins, M.

    2005-02-01

    Spin-resolved measurements of the Ar{sup *}(2p{sub 1/2,3/2}{sup -1}4s{sub 1/2}){sub J=1} resonantly excited L{sub 2,3}M{sub 2,3}M{sub 2,3} Auger decay have been performed. The low resolution Auger spectrum, which due to cancellation between different multiplet components should exhibit virtually zero dynamic spin polarization, reveals an unexpected nonvanishing polarization effect. Calculations within a relativistic distorted wave approximation explain this effect as configuration-interaction (CI) induced. The CI generates experimentally unresolved fine structure components with low and high total angular momentum, giving rise to asymmetric cases where the high J part of certain multiplets is suppressed by internal selection rules for diagram lines. In this case, only the low J components survive with no partner for spin-polarization cancellation.

  19. Pharmacokinetics and interactions of headache medications, part I: introduction, pharmacokinetics, metabolism and acute treatments.

    PubMed

    Sternieri, Emilio; Coccia, Ciro Pio Rosario; Pinetti, Diego; Ferrari, Anna

    2006-12-01

    Recent progress in the treatment of primary headaches has made available specific, effective and safe medications for these disorders, which are widely spread among the general population. One of the negative consequences of this undoubtedly positive progress is the risk of drug-drug interactions. This review is the first in a two-part series on pharmacokinetic drug-drug interactions of headache medications. Part I addresses acute treatments. Part II focuses on prophylactic treatments. The overall aim of this series is to increase the awareness of physicians, either primary care providers or specialists, regarding this topic. Pharmacokinetic drug-drug interactions of major severity involving acute medications are a minority among those reported in literature. The main drug combinations to avoid are: i) NSAIDs plus drugs with a narrow therapeutic range (i.e., digoxin, methotrexate, etc.); ii) sumatriptan, rizatriptan or zolmitriptan plus monoamine oxidase inhibitors; iii) substrates and inhibitors of CYP2D6 (i.e., chlorpromazine, metoclopramide, etc.) and -3A4 (i.e., ergot derivatives, eletriptan, etc.), as well as other substrates or inhibitors of the same CYP isoenzymes. The risk of having clinically significant pharmacokinetic drug-drug interactions seems to be limited in patients with low frequency headaches, but could be higher in chronic headache sufferers with medication overuse. PMID:17125411

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

    PubMed

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

    2016-03-01

    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.

  1. Increasing wastewater system performance--the importance of interactions between sewerage and wastewater treatment.

    PubMed

    Langeveld, J G; Clemens, F H L R; van der Graaf, J H J M

    2002-01-01

    The necessity to assess sewer systems and wastewater treatment plants (WWTPs) as integral parts of the wastewater system has been well known for several years and discussed in many conferences. Until recently, sewer systems and WWTPs were improved (or optimised) separately or independently, which resulted in suboptimal solutions. Nowadays, in The Netherlands as well as in other European countries, a trend can be recognised towards more integral solutions. Nevertheless, due to a lack of knowledge on the interactions between the sewer systems and the WWTPs the implementation of this way of thinking in practice takes a long time. This paper describes the results of two cases in which the interactions between sewerage and wastewater treatment are incorporated within the optimisation of a wastewater system. The first case illustrates the importance of taking the interactions into account, while the second case shows how to deal with the interactions within a wastewater system optimisation study. It is concluded that the combination of total wastewater system analysis, incorporating the interactions within the wastewater system, with efficient search algorithms is expected to be very valuable in future wastewater system optimisation studies.

  2. Stochastic extinction of tumor cells due to synchronization effect through time periodic treatment in a tumor-immune interaction model

    NASA Astrophysics Data System (ADS)

    Aisu, Ryota; Horita, Takehiko

    The response to a time periodic treatment of the immunotherapy in a stochastic model of tumor-immune interaction is numerically investigated. Due to the effect of synchronization among the intrinsic oscillation and the treatment, an enhanced extinction of the tumor cells is observed. It suggests that compared with the static treatment, by controlling the period of the treatment, the time periodic treatment could be an effective way of treatment leading to tumor extinction.

  3. Parent–Child Interaction Therapy in a Community Setting: Examining Outcomes, Attrition, and Treatment Setting

    PubMed Central

    Lanier, Paul; Kohl, Patrica L.; Benz, Joan; Swinger, Dawn; Moussette, Pam; Drake, Brett

    2014-01-01

    Objectives The purpose of this study was to evaluate Parent-Child Interaction Therapy (PCIT) deployed in a community setting comparing in-home with the standard office-based intervention. Child behavior, parent stress, parent functioning, and attrition were examined. Methods Using a quasi-experimental design, standardized measures at three time points were collected from parent-child dyads (n=120) with thirty-seven families completing treatment. Results Growth modeling analyses indicate significant improvements in child and parent outcomes in both treatment settings with more rapid improvements in parent outcomes within office-based treatment. Attrition was predicted by income and parent functioning. Conclusion PCIT delivered in the community can produce measureable improvements. In-home PCIT is a feasible option but future research should consider benefits and costs. Treatment completion remains a challenge. PMID:24839378

  4. A design-by-treatment interaction model for network meta-analysis with random inconsistency effects.

    PubMed

    Jackson, Dan; Barrett, Jessica K; Rice, Stephen; White, Ian R; Higgins, Julian P T

    2014-09-20

    Network meta-analysis is becoming more popular as a way to analyse multiple treatments simultaneously and, in the right circumstances, rank treatments. A difficulty in practice is the possibility of 'inconsistency' or 'incoherence', where direct evidence and indirect evidence are not in agreement. Here, we develop a random-effects implementation of the recently proposed design-by-treatment interaction model, using these random effects to model inconsistency and estimate the parameters of primary interest. Our proposal is a generalisation of the model proposed by Lumley and allows trials with three or more arms to be included in the analysis. Our methods also facilitate the ranking of treatments under inconsistency. We derive R and I(2) statistics to quantify the impact of the between-study heterogeneity and the inconsistency. We apply our model to two examples.

  5. The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study.

    PubMed

    Theis, Daniel; Ivanic, Joseph; Windus, Theresa L; Ruedenberg, Klaus

    2016-03-14

    The metastable ring structure of the ozone 1(1)A1 ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two (1)A1 states. In the present work, valence correlated energies of the 1(1)A1 state and the 2(1)A1 state were calculated at the 1(1)A1 open minimum, the 1(1)A1 ring minimum, the transition state between these two minima, the minimum of the 2(1)A1 state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of Correlation Energy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 1(1)A1 state, the present calculations yield the estimates of (ring minimum-open minimum) ∼45-50 mh and (transition state-open minimum) ∼85-90 mh. For the (2(1)A1-(1)A1) excitation energy, the estimate of ∼130-170 mh is found at the open minimum and 270-310 mh at the ring minimum. At the transition state, the difference (2(1)A1-(1)A1) is found to be between 1 and 10 mh. The geometry of the transition state on the 1(1)A1 surface and that of the minimum on the 2(1)A1 surface

  6. The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study.

    PubMed

    Theis, Daniel; Ivanic, Joseph; Windus, Theresa L; Ruedenberg, Klaus

    2016-03-14

    The metastable ring structure of the ozone 1(1)A1 ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two (1)A1 states. In the present work, valence correlated energies of the 1(1)A1 state and the 2(1)A1 state were calculated at the 1(1)A1 open minimum, the 1(1)A1 ring minimum, the transition state between these two minima, the minimum of the 2(1)A1 state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of Correlation Energy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 1(1)A1 state, the present calculations yield the estimates of (ring minimum-open minimum) ∼45-50 mh and (transition state-open minimum) ∼85-90 mh. For the (2(1)A1-(1)A1) excitation energy, the estimate of ∼130-170 mh is found at the open minimum and 270-310 mh at the ring minimum. At the transition state, the difference (2(1)A1-(1)A1) is found to be between 1 and 10 mh. The geometry of the transition state on the 1(1)A1 surface and that of the minimum on the 2(1)A1 surface

  7. The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

    DOE PAGES

    Theis, Daniel; Ivanic, Joseph; Windus, Theresa L.; Ruedenberg, Klaus

    2016-03-10

    The metastable ring structure of the ozone 11A1 ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two 1A1 states. In the present work, valence correlated energies of the 11A1 state and the 21A1 state were calculated at the 11A1 open minimum, the 11A1 ring minimum, the transition state between these two minima, the minimum of the 21A1more » state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of CorrelationEnergy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 11A1 state, the present calculations yield the estimates of (ring minimum—open minimum) ~45–50 mh and (transition state—open minimum) ~85–90 mh. For the (21A1–1A1) excitation energy, the estimate of ~130–170 mh is found at the open minimum and 270–310 mh at the ring minimum. At the transition state, the difference (21A1–1A1) is found to be between 1 and 10 mh. The geometry of the transition state on the 11A1 surface and that of the minimum on the 21A1 surface nearly coincide

  8. The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

    NASA Astrophysics Data System (ADS)

    Theis, Daniel; Ivanic, Joseph; Windus, Theresa L.; Ruedenberg, Klaus

    2016-03-01

    The metastable ring structure of the ozone 11A1 ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two 1A1 states. In the present work, valence correlated energies of the 11A1 state and the 21A1 state were calculated at the 11A1 open minimum, the 11A1 ring minimum, the transition state between these two minima, the minimum of the 21A1 state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of Correlation Energy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 11A1 state, the present calculations yield the estimates of (ring minimum—open minimum) ˜45-50 mh and (transition state—open minimum) ˜85-90 mh. For the (21A1-1A1) excitation energy, the estimate of ˜130-170 mh is found at the open minimum and 270-310 mh at the ring minimum. At the transition state, the difference (21A1-1A1) is found to be between 1 and 10 mh. The geometry of the transition state on the 11A1 surface and that of the minimum on the 21A1 surface nearly coincide. More accurate

  9. The design-by-treatment interaction model: a unifying framework for modelling loop inconsistency in network meta-analysis.

    PubMed

    Jackson, Dan; Boddington, Paul; White, Ian R

    2016-09-01

    In this note, we clarify and prove the claim made Higgins et al. () that the design-by-treatment interaction model contains all possible loop inconsistency models. This claim provides a strong argument for using the design-by-treatment interaction model to describe loop inconsistencies in network meta-analysis. © 2015 The Authors. Research Synthesis Methods published by John Wiley & Sons, Ltd.

  10. Analysis of baseline by treatment interactions in a drug prevention and health promotion program for high school male athletes.

    PubMed

    Fritz, Matthew S; MacKinnon, David P; Williams, Jason; Goldberg, Linn; Moe, Esther L; Elliot, Diane L

    2005-06-01

    This paper investigates baseline by treatment interactions (BTI) of a randomized anabolic steroid prevention program delivered to high school football players. Baseline by treatment interactions occur when a participant's score on an outcome variable is associated with both their pretreatment standing on the outcome variable and the treatment itself. The program was delivered to 31 high school football teams (Control=16, Treatment=15) in Oregon and Washington over the course of 3 years (Total N=3207). Although most interactions were nonsignificant, consistent baseline by treatment interactions were obtained for knowledge of the effects of steroid use and intentions to use steroids. Both of these interactions were beneficial in that they increased the effectiveness of the program for participants lower in knowledge and higher in intentions at baseline.

  11. CFD Simulations of Tiltrotor Configurations in Hover

    NASA Technical Reports Server (NTRS)

    Potsdam, Mark a.; Strawn, Roger C.

    2002-01-01

    Navier-Stokes computational fluid dynamics calculations are presented for isolated, half-span, and full-span V-22 tiltrotor hover configurations. These computational results extend the validity of CFD hover methodology beyond conventional rotorcraft applications to tiltrotor configurations. Computed steady-state, isolated rotor performance agrees well with experimental measurements, showing little sensitivity to grid resolution. However, blade-vortex interaction flowfield details are sensitive to numerical dissipation and are more difficult to model accurately. Time-dependent, dynamic, half- and full-span installed configurations show sensitivities in performance to the tiltrotor fountain flow. As such, the full-span configuration exhibits higher rotor performance and lower airframe download than the half-span configuration. Half-span rotor installation trends match available half-span data, and airframe downloads are reasonably well predicted. Overall, the CFD solutions provide a wealth of flowfield details that can be used to analyze and improve tiltrotor aerodynamic performance.

  12. Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: Theory of the solvent effect on the electronic excitation of molecules in solution

    NASA Astrophysics Data System (ADS)

    Cammi, Roberto; Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi

    2010-07-01

    In this paper we present the theory and implementation of the symmetry-adapted cluster (SAC) and symmetry-adapted cluster-configuration interaction (SAC-CI) method, including the solvent effect, using the polarizable continuum model (PCM). The PCM and SAC/SAC-CI were consistently combined in terms of the energy functional formalism. The excitation energies were calculated by means of the state-specific approach, the advantage of which over the linear-response approach has been shown. The single-point energy calculation and its analytical energy derivatives are presented and implemented, where the free-energy and its derivatives are evaluated because of the presence of solute-solvent interactions. We have applied this method to s-trans-acrolein and metylenecyclopropene of their electronic excitation in solution. The molecular geometries in the ground and excited states were optimized in vacuum and in solution, and both the vertical and adiabatic excitations were studied. The PCM-SAC/SAC-CI reproduced the known trend of the solvent effect on the vertical excitation energies but the shift values were underestimated. The excited state geometry in planar and nonplanar conformations was investigated. The importance of using state-specific methods was shown for the solvent effect on the optimized geometry in the excited state. The mechanism of the solvent effect is discussed in terms of the Mulliken charges and electronic dipole moment.

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

    SciTech Connect

    Fukuda, Ryoichi Ehara, Masahiro

    2014-10-21

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

  14. Results of test MA22 in the NASA/LaRC 31-inch CFHT on an 0.010-scale model (32-0) of the space shuttle configuration 3 to determine RCS jet flow field interaction, volume 1. [wind tunnel tests for interactions of aerodynamic heating on jet flow

    NASA Technical Reports Server (NTRS)

    Kanipe, D. B.

    1976-01-01

    A wind tunnel test was conducted in the Langley Research Center 31-inch Continuous Flow Hypersonic Wind Tunnel from May 6, 1975 through June 3, 1975. The primary objectives of this test were the following: (1) to study the ability of the wind tunnel to repeat, on a run-to-run basis, data taken for identical configurations to determine if errors in repeatability could have a significant effect on jet interaction data, (2) to determine the effect of aerodynamic heating of the scale model on jet interaction, (3) to investigate the effects of elevon and body flap deflections on jet interaction, (4) to determine if the effects from jets fired separately along different axes can be added to equal the effects of the jets fired simultaneously (super position effects), (5) to study multiple jet effects, and (6) to investigate area ratio effects, i.e., the effect on jet interaction measurements of using wind tunnel nozzles with different area ratios in the same location. The model used in the test was a .010-scale model of the Space Shuttle Orbiter Configuration 3. The test was conducted at Mach 10.3 and a dynamic pressure of 150 psf. RCS chamber pressure was varied to simulate free flight dynamic pressures of 5, 7.5, 10, and 20 psf.

  15. Piston engine configuration alternatives

    SciTech Connect

    Wyczalek, F.A.

    1989-01-01

    This paper provides a technological assessment of alternate engine component configuration and material alternatives. It includes a comparative analysis of key characteristics of Gasoline, Diesel and Gas Turbine engines built by Daihatsu, Honda, Isuzu, Mazda, Mitsubishi, Nissan, Suburu, Suzuki and Toyota. The piston engines range from two to ten cylinders with inline, vee and opposed configurations. Furthermore, additional special features and alternative choices include variable compression ratio, ceramic structural components, supercharger, turbocharger, twin turbocharger, supercharger-turbocharger combined and the regenerative gas turbine.

  16. ION Configuration Editor

    NASA Technical Reports Server (NTRS)

    Borgen, Richard L.

    2013-01-01

    The configuration of ION (Inter - planetary Overlay Network) network nodes is a manual task that is complex, time-consuming, and error-prone. This program seeks to accelerate this job and produce reliable configurations. The ION Configuration Editor is a model-based smart editor based on Eclipse Modeling Framework technology. An ION network designer uses this Eclipse-based GUI to construct a data model of the complete target network and then generate configurations. The data model is captured in an XML file. Intrinsic editor features aid in achieving model correctness, such as field fill-in, type-checking, lists of valid values, and suitable default values. Additionally, an explicit "validation" feature executes custom rules to catch more subtle model errors. A "survey" feature provides a set of reports providing an overview of the entire network, enabling a quick assessment of the model s completeness and correctness. The "configuration" feature produces the main final result, a complete set of ION configuration files (eight distinct file types) for each ION node in the network.

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

    ERIC Educational Resources Information Center

    Johnson, Robert E.; Liddell, Scott K.

    2012-01-01

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

  18. Heparin treatment increases thioredoxin interacting protein expression in hepatocellular carcinoma cells.

    PubMed

    Gunes, Aysim; Iscan, Evin; Topel, Hande; Avci, Sanem Tercan; Gumustekin, Mukaddes; Erdal, Esra; Atabey, Nese

    2015-08-01

    Heparins play an important role in cell growth, differentiation, migration and invasion. However, the molecular mechanisms of heparin mediated cellular behaviors are not well defined. To determine the effect of heparin on gene expression, we performed a cDNA microarray in a hepatocellular carcinoma cell line and found that heparin regulates transcription of genes involved in glucose metabolism. In this study, we showed a new role of heparin in the regulation of thioredoxin interacting protein, which is a major regulator of glucose metabolism, in hepatocellular carcinoma cell lines. We determined the importance of a unique carbohydrate response element located on its promoter for the heparin-induced activation of thioredoxin-interacting protein and the modulatory role of heparin on nuclear accumulation of carbohydrate response element associated proteins. We showed the importance of heparin mediated histone modifications and down-regulation of Enhancer of zeste 2 polycomb repressive complex 2 expression for heparin mediated overexpression of thioredoxin-interacting protein. When we tested biological significance of these data; we observed that cells overexpressing thioredoxin-interacting protein are less adhesive and proliferative, however they have a higher migration and invasion ability. Interestingly, heparin treatment increased thioredoxin-interacting protein expression in liver of diabetic rats. In conclusion, our results show that heparin activates thioredoxin-interacting protein expression in liver and hepatocellular carcinoma cells and provide the first evidences of regulatory roles of heparin on carbohydrate response element associated factors. This study will contribute future understanding of the effect of heparin on glucose metabolism and glucose independent overexpression of thioredoxin-interacting protein during hepatocarcinogenesis.

  19. Parent feeding interactions and practices during childhood cancer treatment. A qualitative investigation.

    PubMed

    Fleming, Catharine A K; Cohen, Jennifer; Murphy, Alexia; Wakefield, Claire E; Cohn, Richard J; Naumann, Fiona L

    2015-06-01

    In the general population it is evident that parent feeding practices can directly shape a child's life long dietary intake. Young children undergoing childhood cancer treatment may experience feeding difficulties and limited food intake, due to the inherent side effects of their anti-cancer treatment. What is not clear is how these treatment side effects are influencing the parent-child feeding relationship during anti-cancer treatment. This retrospective qualitative study collected telephone based interview data from 38 parents of childhood cancer patients who had recently completed cancer treatment (child's mean age: 6.98 years). Parents described a range of treatment side effects that impacted on their child's ability to eat, often resulting in weight loss. Sixty-one percent of parents (n = 23) reported high levels of stress in regard to their child's eating and weight loss during treatment. Parents reported stress, feelings of helplessness, and conflict and/or tension between parent and the child during feeding/eating interactions. Parents described using both positive and negative feeding practices, such as: pressuring their child to eat, threatening the insertion of a nasogastric feeding tube, encouraging the child to eat and providing home cooked meals in hospital. Results indicated that parent stress may lead to the use of coping strategies such as positive or negative feeding practices to entice their child to eat during cancer treatment. Future research is recommended to determine the implication of parent feeding practice on the long term diet quality and food preferences of childhood cancer survivors.

  20. Restructured Freedom configuration characteristics

    NASA Technical Reports Server (NTRS)

    Troutman, Patrick A.; Heck, Michael L.; Kumar, Renjith R.; Mazanek, Daniel D.

    1991-01-01

    In Jan. 1991, the LaRc SSFO performed an assessment of the configuration characteristics of the proposed pre-integrated Space Station Freedom (SSF) concept. Of particular concern was the relationship of solar array operation and orientation with respect to spacecraft controllability. For the man-tended configuration (MTC), it was determined that torque equilibrium attitude (TEA) seeking Control Moment Gyroscope (CMG) control laws could not always maintain attitude. The control problems occurred when the solar arrays were tracking the sun to produce full power while flying in an arrow or gravity gradient flight mode. The large solar array articulations that sometimes result from having the functions of the alpha and beta joints reversed on MTC induced large product of inertia changes that can invalidate the control system gains during an orbit. Several modified sun tracking techniques were evaluated with respect to producing a controllable configuration requiring no modifications to the CMG control algorithms. Another assessment involved the permanently manned configuration (PMC) which has a third asymmetric PV unit on one side of the transverse boom. Recommendations include constraining alpha rotations for MTC in the arrow and gravity gradient flight modes and perhaps developing new non-TEA seeking control laws. Recommendations for PMC include raising the operational altitude and moving to a symmetric configuration as soon as possible.

  1. Novel tools for stepping source brachytherapy treatment planning: Enhanced geometrical optimization and interactive inverse planning

    SciTech Connect

    Dinkla, Anna M. Laarse, Rob van der; Koedooder, Kees; Petra Kok, H.; Wieringen, Niek van; Pieters, Bradley R.; Bel, Arjan

    2015-01-15

    Purpose: Dose optimization for stepping source brachytherapy can nowadays be performed using automated inverse algorithms. Although much quicker than graphical optimization, an experienced treatment planner is required for both methods. With automated inverse algorithms, the procedure to achieve the desired dose distribution is often based on trial-and-error. Methods: A new approach for stepping source prostate brachytherapy treatment planning was developed as a quick and user-friendly alternative. This approach consists of the combined use of two novel tools: Enhanced geometrical optimization (EGO) and interactive inverse planning (IIP). EGO is an extended version of the common geometrical optimization method and is applied to create a dose distribution as homogeneous as possible. With the second tool, IIP, this dose distribution is tailored to a specific patient anatomy by interactively changing the highest and lowest dose on the contours. Results: The combined use of EGO–IIP was evaluated on 24 prostate cancer patients, by having an inexperienced user create treatment plans, compliant to clinical dose objectives. This user was able to create dose plans of 24 patients in an average time of 4.4 min/patient. An experienced treatment planner without extensive training in EGO–IIP also created 24 plans. The resulting dose-volume histogram parameters were comparable to the clinical plans and showed high conformance to clinical standards. Conclusions: Even for an inexperienced user, treatment planning with EGO–IIP for stepping source prostate brachytherapy is feasible as an alternative to current optimization algorithms, offering speed, simplicity for the user, and local control of the dose levels.

  2. Software Configuration Management Guidebook

    NASA Technical Reports Server (NTRS)

    1995-01-01

    The growth in cost and importance of software to NASA has caused NASA to address the improvement of software development across the agency. One of the products of this program is a series of guidebooks that define a NASA concept of the assurance processes which are used in software development. The Software Assurance Guidebook, SMAP-GB-A201, issued in September, 1989, provides an overall picture of the concepts and practices of NASA in software assurance. Lower level guidebooks focus on specific activities that fall within the software assurance discipline, and provide more detailed information for the manager and/or practitioner. This is the Software Configuration Management Guidebook which describes software configuration management in a way that is compatible with practices in industry and at NASA Centers. Software configuration management is a key software development process, and is essential for doing software assurance.

  3. Configuration optimization of space structures

    NASA Technical Reports Server (NTRS)

    Felippa, Carlos; Crivelli, Luis A.; Vandenbelt, David

    1991-01-01

    The objective is to develop a computer aid for the conceptual/initial design of aerospace structures, allowing configurations and shape to be apriori design variables. The topics are presented in viewgraph form and include the following: Kikuchi's homogenization method; a classical shape design problem; homogenization method steps; a 3D mechanical component design example; forming a homogenized finite element; a 2D optimization problem; treatment of volume inequality constraint; algorithms for the volume inequality constraint; object function derivatives--taking advantage of design locality; stiffness variations; variations of potential; and schematics of the optimization problem.

  4. Configuration of bioreactors.

    PubMed

    Martens, Dirk E; van den End, Evert J; Streefland, Mathieu

    2014-01-01

    Lab-scale stirred-tank bioreactors (0.2-20 l) are used for fundamental research on animal cells and in process development and troubleshooting for large-scale production. In this chapter, different configurations of bioreactor systems are shortly discussed and setting up these different configurations is described. In addition, online measurement and control of bioreactor parameters is described, with special attention to controller settings (PID) and online measurement of oxygen consumption and carbon dioxide production. Finally, methods for determining the oxygen transfer coefficient are described.

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

    NASA Astrophysics Data System (ADS)

    Zhang, Xing; Herbert, John M.

    2015-12-01

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

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

    NASA Astrophysics Data System (ADS)

    Novita, Mega; Ogasawara, Kazuyoshi

    2012-02-01

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

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

    SciTech Connect

    Zhang, Xing; Herbert, John M.

    2015-12-21

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

  8. About the collapse of the 3.3 μm CH stretching band with ionization in polycyclic aromatic hydrocarbons: Configuration interaction and quantum Monte Carlo studies of the CH fragment

    NASA Astrophysics Data System (ADS)

    Pauzat, Françoise; Pilmé, Julien; Toulouse, Julien; Ellinger, Yves

    2010-08-01

    The puzzling difference between the IR spectra of polycyclic aromatic hydrocarbons (PAHs) and those of the corresponding positive ions (PAHs+) is a well documented fact, although the basic reason for it is far from clear. In this report, the CH fragment, in its neutral and ionized forms is taken as a case study for investigating the collapse of the CH stretching vibration with ionization. A comprehensive study of the dipole moment function around the equilibrium geometries of the fragments using large scale configuration interaction and quantum Monte Carlo methods shows very different variations with the CH distance: a marked decrease for neutral CH(Π2) and a perfect stability for ionized CH+(Σ1+). These results are consistent with strong/weak intensities of the CH vibrations in the neutral/ionized PAHs, the key point being the presence, or not, of a hole in the π shell. A topological analysis of the electronic densities shows that the collapse of the CH stretching with ionization is directly linked to the compensation between the internal charge transfer contribution and the distortion of the electronic density within the CH bond.

  9. The Influence of Direct Instruction on Student Self-appraisals: A Hierarchical Analysis of Treatment and Aptitude-Treatment Interaction Effects.

    ERIC Educational Resources Information Center

    Corno, Lyn; And Others

    1981-01-01

    Treatment and aptitude-treatment interaction (ATI) effects were assessed on grade 3 student self-appraisal data relating to self-esteem, attitude, anxiety, and locus of control. In particular, parent instruction in learning skills resulted in significantly higher average scores on student self-esteem and attitude and lower scores on anxiety.…

  10. Increased microsomal interaction with iron and oxygen radical generation after chronic acetone treatment.

    PubMed

    Puntarulo, S; Cederbaum, A I

    1988-01-12

    In vivo administration of acetone influences a variety of reactions catalyzed by rat liver microsomes. The effect of chronic treatment with acetone (1% acetone in the water for 10-12 days) on interaction with iron and subsequent oxygen radical generation by liver microsomes was evaluated. Microsomes from the acetone-treated rats displayed elevated rates of H2O2 generation, an increase in iron-dependent lipid peroxidation, and enhanced chemiluminescence upon the addition of t-butylhydroperoxide. The ferric EDTA-catalyzed production of formaldehyde from DMSO or of ethylene from 2-keto-4-thiomethylbutyrate was increased 2-fold after acetone treatment. This increase in hydroxyl radical generation was accompanied by a corresponding increase in NADPH utilization and was sensitive to inhibition by catalase and a competitive scavenger, ethanol, but not to superoxide dismutase. In vitro addition of acetone to microsomes had no effect on oxygen radical generation. Associated with the chronic acetone treatment was a 2-fold increase in the microsomal content of cytochrome P-450 and in the activity of NADPH-cytochrome-P-450 reductase. It appears that increased oxygen radical generation by microsomes after chronic acetone treatment reflects the increase in the major enzyme components which comprise the mixed-function oxidase system.

  11. Space Station Final Configuration

    NASA Technical Reports Server (NTRS)

    1994-01-01

    An artist's conception of what the final configuration of the International Space Station (ISS) will look like when it is fully built and deployed. The ISS is a multidisciplinary laboratory, technology test bed, and observatory that will provide an unprecedented undertaking in scientific, technological, and international experimentation.

  12. Inclusive Services Innovation Configuration

    ERIC Educational Resources Information Center

    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…

  13. Treatment of cosmetic effluent in different configurations of ceramic UF membrane based bioreactor: Toxicity evaluation of the untreated and treated wastewater using catfish (Heteropneustes fossilis).

    PubMed

    Banerjee, Priya; Dey, Tanmoy Kumar; Sarkar, Sandeep; Swarnakar, Snehasikta; Mukhopadhyay, Aniruddha; Ghosh, Sourja

    2016-03-01

    Extensive usage of pharmaceutical and personal care products (PPCPs) and their discharge through domestic sewage have been recently recognized as a new generation environmental concern which deserves more scientific attention over the classical environmental pollutants. The major issues of this type of effluent addressed in this study were its colour, triclosan and anionic surfactant (SDS) content. Samples of cosmetic effluent were collected from different beauty treatment salons and spas in and around Kolkata, India and treated in bioreactors containing a bacterial consortium isolated from activated sludge samples collected from a common effluent treatment plant. Members of the consortium were isolated and identified as Klebsiella sp., Pseudomonas sp., Salmonella sp. and Comamonas sp. The biotreated effluent was subjected to ultrafiltration (UF) involving indigenously prepared ceramic membranes in both side-stream and submerged mode. Analysis of the MBR treated effluent revealed 99.22%, 98.56% and 99.74% removal of colour, triclosan and surfactant respectively. Investigation of probable acute and chronic cyto-genotoxic potential of the untreated and treated effluents along with their possible participation in triggering oxidative stress was carried out with Heteropneustes fossilis (Bloch). Comet formation recorded in both liver and gill cells and micronucleus count in peripheral erythrocytes of individuals exposed to untreated effluent increased with duration of exposure and was significantly higher than those treated with UF permeates which in turn neared control levels. Results of this study revealed successful application of the isolated bacterial consortium in MBR process for efficient detoxification of cosmetic effluent thereby conferring the same suitable for discharge and/or reuse. PMID:26714296

  14. Care interaction adding challenges to old patients’ well-being during surgical hospital treatment

    PubMed Central

    Uhrenfeldt, Lisbeth; Høybye, Mette Terp

    2015-01-01

    Today, hospitals offer surgical treatment within a short hospital admission. This brief interaction may challenge the well-being of old patients. The aim of this study was to explore how the well-being of old hospitalized patients was affected by the interaction with staff during a fast-track surgical treatment and hospital admission for colon cancer. We used an ethnographic methodology with field observations and unstructured interviews focusing on one patient at a time (n=9) during a full day; the hours ranging from 7:45 a.m. to 8 p.m. Participants were between 74 and 85 years of age and of both sexes. The study was reported to the Danish Data Protection Agency with reference number (2007-58-0010). The encounter between old patients and the staff was a main theme in our findings elucidating a number of care challenges. The identified care challenges illustrated “well-being as a matter of different perspectives,” “vulnerability in contrast to well-being,” and “staff mix influencing the care encounter.” The experience of well-being in old cancer patients during hospital admission was absent or challenged when staff did not acknowledge their individual vulnerability and needs. PMID:26499314

  15. Exposure to virtual social interactions in the treatment of social anxiety disorder: A randomized controlled trial.

    PubMed

    Kampmann, Isabel L; Emmelkamp, Paul M G; Hartanto, Dwi; Brinkman, Willem-Paul; Zijlstra, Bonne J H; Morina, Nexhmedin

    2016-02-01

    This randomized controlled trial investigated the efficacy of a stand-alone virtual reality exposure intervention comprising verbal interaction with virtual humans to target heterogeneous social fears in participants with social anxiety disorder. Sixty participants (Mage = 36.9 years; 63.3% women) diagnosed with social anxiety disorder were randomly assigned to individual virtual reality exposure therapy (VRET), individual in vivo exposure therapy (iVET), or waiting-list. Multilevel regression analyses revealed that both treatment groups improved from pre-to postassessment on social anxiety symptoms, speech duration, perceived stress, and avoidant personality disorder related beliefs when compared to the waiting-list. Participants receiving iVET, but not VRET, improved on fear of negative evaluation, speech performance, general anxiety, depression, and quality of life relative to those on waiting-list. The iVET condition was further superior to the VRET condition regarding decreases in social anxiety symptoms at post- and follow-up assessments, and avoidant personality disorder related beliefs at follow-up. At follow-up, all improvements were significant for iVET. For VRET, only the effect for perceived stress was significant. VRET containing extensive verbal interaction without any cognitive components can effectively reduce complaints of generalized social anxiety disorder. Future technological and psychological improvements of virtual social interactions might further enhance the efficacy of VRET for social anxiety disorder.

  16. Interactive dose shaping part 1: a new paradigm for IMRT treatment planning

    NASA Astrophysics Data System (ADS)

    Ziegenhein, Peter; Kamerling, Cornelis Ph; Oelfke, Uwe

    2016-03-01

    In this work we present a novel treatment planning technique called interactive dose shaping (IDS) to be employed for the optimization of intensity modulated radiation therapy (IMRT). IDS does not rely on a Newton-based optimization algorithm which is driven by an objective function formed of dose volume constraints on pre-segmented volumes of interest (VOIs). Our new planning technique allows for direct, interactive adaptation of localized planning features. This is realized by a dose modification and recovery (DMR) planning engine which implements a two-step approach: firstly, the desired localized plan adaptation is imposed on the current plan (modification) while secondly inevitable, undesired disturbances of the dose pattern elsewhere are compensated for automatically by the recovery module. Together with an ultra-fast dose update calculation method the DMR engine has been implemented in a newly designed 3D therapy planning system Dynaplan enabling true real-time interactive therapy planning. Here we present the underlying strategy and algorithms of the DMR based planning concept. The functionality of the IDS planning approach is demonstrated for a phantom geometry of clinical resolution and size.

  17. Dextromethorphan interactions with histaminergic and serotonergic treatments to reduce nicotine self-administration in rats.

    PubMed

    Briggs, Scott A; Hall, Brandon J; Wells, Corinne; Slade, Susan; Jaskowski, Paul; Morrison, Margaret; Rezvani, Amir H; Rose, Jed E; Levin, Edward D

    2016-03-01

    Combining effective treatments with diverse mechanisms of action for smoking cessation may provide better therapy by targeting multiple points of control in the neural circuits underlying addiction. Previous research in a rat model has shown that dextromethorphan, which has α3β4 nicotinic and NMDA glutamatergic antagonist actions, significantly decreases nicotine self-administration. We have found in the rat model that the H1 histamine antagonist pyrilamine and the serotonin 5HT2C agonist lorcaserin also significantly reduce nicotine self-administration. The current studies were conducted to determine the interactive effects of dextromethorphan with pyrilamine and lorcaserin on nicotine self-administration in rats. Young adult female rats were fitted with jugular IV catheters and trained to self-administer a nicotine infusion dose of 0.03-mg/kg/infusion. In an initial dose-effect function study of dextromethorphan, we found a monotonic decrease in nicotine self-administration over a dose range of 1 to 30-mg/kg with the lowest effective dose of 3-mg/kg. Then, with two separate cohorts of rats, dextromethorphan (0, 3.3, and 10-mg/kg) interactions with pyrilamine (0, 4.43, and 13.3-mg/kg) were investigated as well as interactions with lorcaserin (0, 0.3125 and 0.625-mg/kg). In the pyrilamine-dextromethorphan interaction study, an acute dose of pyrilamine (13.3-mg/kg) as well as an acute dose of dextromethorphan caused a significant decrease in nicotine self-administration. There were mutually augmenting effects of these two drugs. The combination of dextromethorphan (10-mg/kg) and pyrilamine (13.3-mg/kg) significantly lowered nicotine self-administration relative to either 10-mg/kg of dextromethorphan alone (p<0.05) or 13.3-mg/kg of pyrilamine alone (p<0.0005). In the lorcaserin-dextromethorphan study, an acute dose of lorcaserin (0.312-mg/kg) as well as an acute dose of dextromethorphan (10-mg/kg) caused a significant decrease in nicotine self

  18. Promoting productive interactions between parents and physicians in the treatment of children with attention-deficit/hyperactivity disorder

    PubMed Central

    Brinkman, William B; Epstein, Jeffery N

    2011-01-01

    Attention-deficit/hyperactivity disorder (ADHD) is a common neurobehavioral condition that impairs functioning throughout childhood and adolescence. Evidence-based guidelines for the treatment of ADHD recommend recognizing ADHD as a chronic condition. The chronic care model for child health emphasizes the need for productive interactions between an informed, activated family and a prepared, proactive practice team. Key parent–physician interactions in the treatment of a child with ADHD include: family education, treatment goal setting, treatment plan formation, cardiovascular screening, medication titration and ongoing monitoring and treatment plan revision. Most care for children/adolescents with ADHD is provided in community-based primary care settings where there are significant barriers to delivering high-quality care to children with chronic conditions. This article reviews recommended physician–parent interactions, examines current practice patterns and identifies facilitators and barriers to the implementation of recommended practices for ADHD care. PMID:21469930

  19. Interaction Structures between a Child and Two Therapists in the Psychodynamic Treatment of a Child with Asperger's Disorder

    ERIC Educational Resources Information Center

    Goodman, Geoff; Athey-Lloyd, Laura

    2011-01-01

    Leading the charge to link intervention research with clinical practice is the development of process research, which involves a detailed analysis of specific therapeutic processes over the course of treatment. The delineation of interaction structures--repetitive patterns of interactions between patient and therapist over the course of…

  20. Parent-Child Interaction Therapy for Treatment of Separation Anxiety Disorder in Young Children: A Pilot Study

    ERIC Educational Resources Information Center

    Choate, Molly L.; Pincus, Donna B.; Eyberg, Sheila M.; Barlow, David H.

    2005-01-01

    Research suggests that Parent-Child Interaction therapy (PCIT) works to improve the child's behavior by changing the child-parent interaction. PCIT has been effective in treating disruptive behavior in young children. This article describes a pilot study to apply PCIT to the treatment of separation anxiety disorder (SAD). A multiple-baseline…

  1. Whole plant extracts versus single compounds for the treatment of malaria: synergy and positive interactions

    PubMed Central

    2011-01-01

    Background In traditional medicine whole plants or mixtures of plants are used rather than isolated compounds. There is evidence that crude plant extracts often have greater in vitro or/and in vivo antiplasmodial activity than isolated constituents at an equivalent dose. The aim of this paper is to review positive interactions between components of whole plant extracts, which may explain this. Methods Narrative review. Results There is evidence for several different types of positive interactions between different components of medicinal plants used in the treatment of malaria. Pharmacodynamic synergy has been demonstrated between the Cinchona alkaloids and between various plant extracts traditionally combined. Pharmacokinetic interactions occur, for example between constituents of Artemisia annua tea so that its artemisinin is more rapidly absorbed than the pure drug. Some plant extracts may have an immunomodulatory effect as well as a direct antiplasmodial effect. Several extracts contain multidrug resistance inhibitors, although none of these has been tested clinically in malaria. Some plant constituents are added mainly to attenuate the side-effects of others, for example ginger to prevent nausea. Conclusions More clinical research is needed on all types of interaction between plant constituents. This could include clinical trials of combinations of pure compounds (such as artemisinin + curcumin + piperine) and of combinations of herbal remedies (such as Artemisia annua leaves + Curcuma longa root + Piper nigum seeds). The former may enhance the activity of existing pharmaceutical preparations, and the latter may improve the effectiveness of existing herbal remedies for use in remote areas where modern drugs are unavailable. PMID:21411015

  2. Dynamic Airspace Configuration

    NASA Technical Reports Server (NTRS)

    Bloem, Michael J.

    2014-01-01

    In air traffic management systems, airspace is partitioned into regions in part to distribute the tasks associated with managing air traffic among different systems and people. These regions, as well as the systems and people allocated to each, are changed dynamically so that air traffic can be safely and efficiently managed. It is expected that new air traffic control systems will enable greater flexibility in how airspace is partitioned and how resources are allocated to airspace regions. In this talk, I will begin by providing an overview of some previous work and open questions in Dynamic Airspace Configuration research, which is concerned with how to partition airspace and assign resources to regions of airspace. For example, I will introduce airspace partitioning algorithms based on clustering, integer programming optimization, and computational geometry. I will conclude by discussing the development of a tablet-based tool that is intended to help air traffic controller supervisors configure airspace and controllers in current operations.

  3. Modular small hydro configuration

    NASA Astrophysics Data System (ADS)

    1981-09-01

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

  4. Preventing infections during cancer treatment: development of an interactive patient education website.

    PubMed

    Dunbar, Angela; Tai, Eric; Nielsen, Danielle Beauchesne; Shropshire, Sonya; Richardson, Lisa C

    2014-08-01

    Despite advances in oncology care, infections from both community and healthcare settings remain a major cause of hospitalization and death among patients with cancer receiving chemotherapy. Neutropenia (low white blood cell count) is a common and potentially dangerous side effect in patients receiving chemotherapy treatments and may lead to higher risk of infection. Preventing infection during treatment can result in significant decreases in morbidity and mortality for patients with cancer. As part of the Centers for Disease Control and Prevention's (CDC's) Preventing Infections in Cancer Patients public health campaign, a public-private partnership was formed between the CDC Foundation and Amgen, Inc. The CDC's Division of Cancer Prevention and Control developed and launched an interactive website, www.PreventCancerInfections.org, designed for patients with cancer undergoing chemotherapy. The site encourages patients to complete a risk assessment for developing neutropenia during their treatment. After completing the assessment, patients receive information about how to lower the risk for infection and keep themselves healthy while receiving chemotherapy.

  5. [Interdepartmental interaction in the detection and treatment of patients with tuberculosis].

    PubMed

    Smerdin, S V; Chernov, M T; Kopylova, I F; Babichuk, L D

    2007-01-01

    The experience of interdepartmental interaction in solving the problem of tuberculosis in the Kemerovo Region has been analyzed. The region's administration has strengthened the material-and-technical basis of the service. The advisory tuberculosis council has been set up. Territorial interdepartmental commissions have been organized. The level of an intervention with the general medical network (GMN) has been increased. A qualitative sputum test has been carried out for acid-resistant mycobacteria. The Main Board of the Federal Penal Jurisdiction Service (MBFPJS) and the Board of Internal Affairs are attracted to examine social risk-group persons. Strictly uncontrolled chemotherapy for patients with tuberculosis has been introduced on the basis of GMN at the stage of aftercare and by the forces of the Red Cross Committee. Along with the MBFPJS, continuity has been established in the treatment of patients with tuberculosis. Juridical attraction of bacteria-isolating person to treatment has been introduced. The work done has substantially improved the detection and treatment of patients, but there are problems to be solved.

  6. An interactive telemedicine system for remote speech-language pathology treatment.

    PubMed

    Brennan, D M; Barker, L M

    2004-01-01

    There is significant potential for delivering speech-language pathology services using telemedicine methods. However, current telemedicine and videoconferencing equipment has limitations that constrain the speech-language therapeutic interventions that can be delivered remotely. This work aimed to develop a telemedicine system that would extend the capabilities of existing videoconferencing equipment and integrate an array of clinically relevant and validated therapeutic tools and techniques. Through a user-centered iterative design framework, an earlier prototype system was expanded and enhanced to enable greater interaction between a speech-language clinician and client during a telemedicine session. The final system utilizes H.323 Internet-based videoconferencing with integrated T.120 data sharing features and allows for a wide range of treatment material and therapeutic interventions to be delivered to a remote client. The protocol for a case-study evaluation designed to evaluate the system as a means for providing comprehensive speech-language treatment has been developed and testing is underway. Preliminary results indicate that the system is a viable alternative to face-to-face treatment for adult clients with neurological impairments. PMID:17271377

  7. Modelling the interaction between danoprevir and mericitabine in the treatment of chronic HCV infection

    DOE PAGES

    Canini, Laetitia; Guedj, Jeremie; Chatterjee, Anushree; Lemenuel-Diot, Annabelle; Smith, Patrick F.; Perelson, Alan S.

    2015-01-01

    In this study, modelling HCV RNA decline kinetics under therapy has proven useful for characterizing treatment effectiveness. Here we model HCV viral kinetics (VK) in 72 patients given a combination of danoprevir, a protease inhibitor, and mericitabine, a nucleoside polymerase inhibitor, for 14 days in the INFORM-1 trial. A biphasic VK model with time-varying danoprevir and mericitabine effectiveness and Bliss independence for characterizing the interaction between both drugs provided the best fit to the VK data. As a result, the average final antiviral effectiveness of the drug combination varied between 0.998 for 100 mg three times daily of danoprevir andmore » 500 mg twice daily of mericitabine and 0.9998 for 600 mg twice daily of danoprevir and 1,000 mg twice daily of mericitabine. Using the individual parameters estimated from the VK data collected over 2 weeks, we were not able to reproduce the low sustained virological response rates obtained in a more recent study where patients were treated with a combination of mericitabine and ritonavir-boosted danoprevir for 24 weeks. In conclusion, this suggests that drug-resistant viruses emerge after 2 weeks of treatment and that longer studies are necessary to provide accurate predictions of longer treatment outcomes.« less

  8. Modelling the interaction between danoprevir and mericitabine in the treatment of chronic HCV infection

    SciTech Connect

    Canini, Laetitia; Guedj, Jeremie; Chatterjee, Anushree; Lemenuel-Diot, Annabelle; Smith, Patrick F.; Perelson, Alan S.

    2015-01-01

    In this study, modelling HCV RNA decline kinetics under therapy has proven useful for characterizing treatment effectiveness. Here we model HCV viral kinetics (VK) in 72 patients given a combination of danoprevir, a protease inhibitor, and mericitabine, a nucleoside polymerase inhibitor, for 14 days in the INFORM-1 trial. A biphasic VK model with time-varying danoprevir and mericitabine effectiveness and Bliss independence for characterizing the interaction between both drugs provided the best fit to the VK data. As a result, the average final antiviral effectiveness of the drug combination varied between 0.998 for 100 mg three times daily of danoprevir and 500 mg twice daily of mericitabine and 0.9998 for 600 mg twice daily of danoprevir and 1,000 mg twice daily of mericitabine. Using the individual parameters estimated from the VK data collected over 2 weeks, we were not able to reproduce the low sustained virological response rates obtained in a more recent study where patients were treated with a combination of mericitabine and ritonavir-boosted danoprevir for 24 weeks. In conclusion, this suggests that drug-resistant viruses emerge after 2 weeks of treatment and that longer studies are necessary to provide accurate predictions of longer treatment outcomes.

  9. Modelling the interaction between danoprevir and mericitabine in the treatment of chronic HCV infection

    SciTech Connect

    Canini, Laetitia; Guedj, Jeremie; Chatterjee, Anushree; Lemenuel-Diot, Annabelle; Smith, Patrick F.; Perelson, Alan S.

    2015-11-10

    In this study, modelling HCV RNA decline kinetics under therapy has proven useful for characterizing treatment effectiveness. Here we model HCV viral kinetics (VK) in 72 patients given a combination of danoprevir, a protease inhibitor, and mericitabine, a nucleoside polymerase inhibitor, for 14 days in the INFORM-1 trial. A biphasic VK model with time-varying danoprevir and mericitabine effectiveness and Bliss independence for characterizing the interaction between both drugs provided the best fit to the VK data. As a result, the average final antiviral effectiveness of the drug combination varied between 0.998 for 100 mg three times daily of danoprevir and 500 mg twice daily of mericitabine and 0.9998 for 600 mg twice daily of danoprevir and 1,000 mg twice daily of mericitabine. Using the individual parameters estimated from the VK data collected over 2 weeks, we were not able to reproduce the low sustained virological response rates obtained in a more recent study where patients were treated with a combination of mericitabine and ritonavir-boosted danoprevir for 24 weeks. In conclusion, this suggests that drug-resistant viruses emerge after 2 weeks of treatment and that longer studies are necessary to provide accurate predictions of longer treatment outcomes.

  10. Fuel cell system configurations

    DOEpatents

    Kothmann, Richard E.; Cyphers, Joseph A.

    1981-01-01

    Fuel cell stack configurations having elongated polygonal cross-sectional shapes and gaskets at the peripheral faces to which flow manifolds are sealingly affixed. Process channels convey a fuel and an oxidant through longer channels, and a cooling fluid is conveyed through relatively shorter cooling passages. The polygonal structure preferably includes at least two right angles, and the faces of the stack are arranged in opposite parallel pairs.

  11. Aptitude-Treatment Interactions during Creativity Training in E-Learning: How Meaning-Making, Self-Regulation, and Knowledge Management Influence Creativity

    ERIC Educational Resources Information Center

    Yeh, Yu-chu; Lin, Chun Fu

    2015-01-01

    The goal of aptitude-treatment interactions (ATIs) is to find the interactions between treatments and learners' aptitudes and therefore to achieve optimal learning. This study aimed at understanding whether the aptitudes of meaning-making, self-regulation, and knowledge management (KM) would interact with the treatment of 17-week KM-based training…

  12. INTERACTIVE SIMULATION OF THE FATE OF HAZARDOUS CHEMICAL DURING LAND TREATMENT OF OILY WASTES: RITZ USER'S GUIDE

    EPA Science Inventory

    An interactive software system was developed to enable decision makers to simulate the movement and fate of hazardous chemicals during land treatment of oily wastes. The mathematical model known as the Regulatory and Investigative Treatment Zone Model or RITZ was developed and pu...

  13. [Interactions between synthetic drugs used in treatment of selected central nervous system disorders and dietary supplements and herbal drugs].

    PubMed

    Zabłocka-Słowińska, Katarzyna; Jawna, Katarzyna; Biernat, Jadwiga

    2013-01-01

    The risk of interaction between dietary supplements, herbal drugs and synthetic drugs increases when patients are treated chronically, e.g. due to impairment of central nervous system (CNS)--depression, psychotic disorders, Parkinson's and Alzheimer's diseases. On the basis of scientific literature, there was shown that simultaneous intake of antidepressants, antipsychotic drugs and herbal drugs or dietary supplements containing: St. John's wort, valerian root, ginkgo biloba leaf, hops, and food ingredients: dietary fiber or folic acid, may lead to interactions. Dietary fiber supplementation should be applied carefully during treatment of Parkinson's disease and in case of Alzheimer disease treatment--supplements containing ginkgo biloba leaf can increase the risk of interaction. Knowledge of these interactions is essential in effective treatment of this illness. However this area of science should be verified constantly due to growing number of new products registered as a supplements--often with complex composition. PMID:23885542

  14. Context by treatment interactions as the primary object of study in cluster randomized controlled trials of population health interventions.

    PubMed

    Fuller, Daniel; Potvin, Louise

    2012-06-01

    Cluster randomized controlled trials are increasingly used in population health intervention research. Through randomization, researchers attempt to isolate the treatment effect and remove all other effects, including any effects of social context. In many cases, the constant effect assumption cannot be satisfied in cluster randomized controlled trials. We argue that when studying population health interventions, the effective mechanism of intervention lies in the interaction between the treatment and social context. Researchers should be cognizant that attempts to remove the effect of social context using CRTC may fail. The interaction between the treatment and social context should be the primary object of study in population health intervention research.

  15. [Chronification of chronic patients from the viewpoint of interaction in the medical treatment system].

    PubMed

    Schindler, R

    1980-01-01

    Though chronicity in psychiatry seems to have undergone a favorable modification, it has, nevertheless, increased and evolved so to adopte itself to a more liberal society (group techniques having no doubt contributed to this modification). Chronicity is no longer the end result of the asylum and solitude. Stades of chronicity are found in each and every branch of medicine, its development being parallel to the expressive of medicine itself. Due to intensification of preventive medicine and post-cure, chronicity touches not only patients undergoing long-term treatment, but also those attending ambulatories and post-cure institutions, and individuals who are considered ill in their environmental interactions, living recluded lives in order to avoid contact, friction and treatment. Chronification, deriving from the interaction with the therapeutic system, can be avoided if the patient and his milieu, in a common effort, give up the idea of illness and allow confrontation to the aggressive stimuli of society. The lack of understanding on the therapist's side, concerning the above-mentioned effort, in the demonstration that the therapist has a preconceived position in the system. This fact is not surprising since chronification is a target in medicine which defines health as a sort of negative of the illness it treats. On the other hand Freudian psychology should enable us to renounce all absolute idealization and help us seek health conceived as a libidinal blend of Eros and Thanatos. The question is not, therefore, how to avoid chronicity, but how to find a chronicity adapted to the patients biography and not to our own. PMID:7455615

  16. Possible implications of doxycycline-rifampin interaction for treatment of brucellosis.

    PubMed Central

    Colmenero, J D; Fernández-Gallardo, L C; Agúndez, J A; Sedeño, J; Benítez, J; Valverde, E

    1994-01-01

    We studied the possible interaction between rifampin and doxycycline in 20 patients with brucellosis treated randomly with either doxycycline and streptomycin or doxycycline and rifampin. The doxycycline levels in the plasma of patients in the group treated with rifampin were significantly lower than those in the plasma of patients treated with doxycycline and streptomycin. Furthermore, clearance in patients treated with rifampin was significantly higher than that in patients treated with doxycycline and streptomycin, and consequently, the elimination half-life and the area under the concentration-time curve were significantly lower. There was no therapeutic failure or relapse in the group treated with doxycycline and streptomycin, whereas 2 of 10 patients in the group treated with doxycycline and rifampin had a therapeutic failure or relapse. The plasma doxycycline levels had an inverse correlation with plasma rifampin levels. In the group treated with rifampin, those who were rapid acetylators had lower levels of doxycycline. In conclusion, combined treatment with rifampin reduces the levels of doxycycline in plasma. These data suggest that therapeutic failures or relapses may result from this interaction. PMID:7695265

  17. Sci—Thur PM: Planning and Delivery — 06: Real-Time Interactive Treatment Planning

    SciTech Connect

    Matthews, Q; Mestrovic, A; Otto, K

    2014-08-15

    Purpose: To describe and evaluate a novel system for generalized Real-Time Interactive Planning (RTIP) applied to head and neck (H and N) VMAT. Methods: The clinician interactively manipulates dose distributions using DVHs, isodoses, or rate of dose fall-off, which may be subjected to user-defined constraints. Dose is calculated using a fast Achievable Dose Estimate (ADE) algorithm, which simulates the limits of what can be achieved during treatment. After each manipulation contributing fluence elements are modified and the dose distribution updates in effectively real-time. For H and N VMAT planning, structure sets for 11 patients were imported into RTIP. Each dose distribution was interactively modified to minimize OAR dose while constraining target DVHs. The resulting RTIP DVHs were transferred to the Eclipse™ VMAT optimizer, and conventional VMAT optimization was performed. Results: Dose calculation and update times for the ADE algorithm ranged from 2.4 to 22.6 milliseconds, thus facilitating effectively real-time manipulation of dose distributions. For each of the 11 H and N VMAT cases, the RTIP process took ∼2–10 minutes. All RTIP plans exhibited acceptable PTV coverage, mean dose, and max dose. 10 of 11 RTIP plans achieved substantially improved sparing of one or more OARs without compromising dose to targets or other OARs. Importantly, 10 of the 11 RTIP plans required only one or two post-RTIP optimizations. Conclusions: RTIP is a novel system for manipulating and updating achievable dose distributions in real-time. H and N VMAT plans generated using RTIP demonstrate improved OAR sparing and planning efficiency. Disclosures: One author has a commercial interest in the presented materials.

  18. Interactive contour delineation and refinement in treatment planning of image-guided radiation therapy.

    PubMed

    Zhou, Wu; Xie, Yaoqin

    2014-01-06

    The accurate contour delineation of the target and/or organs at risk (OAR) is essential in treatment planning for image-guided radiation therapy (IGRT). Although many automatic contour delineation approaches have been proposed, few of them can fulfill the necessities of applications in terms of accuracy and efficiency. Moreover, clinicians would like to analyze the characteristics of regions of interests (ROI) and adjust contours manually during IGRT. Interactive tool for contour delineation is necessary in such cases. In this work, a novel approach of curve fitting for interactive contour delineation is proposed. It allows users to quickly improve contours by a simple mouse click. Initially, a region which contains interesting object is selected in the image, then the program can automatically select important control points from the region boundary, and the method of Hermite cubic curves is used to fit the control points. Hence, the optimized curve can be revised by moving its control points interactively. Meanwhile, several curve fitting methods are presented for the comparison. Finally, in order to improve the accuracy of contour delineation, the process of the curve refinement based on the maximum gradient magnitude is proposed. All the points on the curve are revised automatically towards the positions with maximum gradient magnitude. Experimental results show that Hermite cubic curves and the curve refinement based on the maximum gradient magnitude possess superior performance on the proposed platform in terms of accuracy, robustness, and time calculation. Experimental results of real medical images demonstrate the efficiency, accuracy, and robustness of the proposed process in clinical applications.

  19. GSC configuration management plan

    NASA Technical Reports Server (NTRS)

    Withers, B. Edward

    1990-01-01

    The tools and methods used for the configuration management of the artifacts (including software and documentation) associated with the Guidance and Control Software (GCS) project are described. The GCS project is part of a software error studies research program. Three implementations of GCS are being produced in order to study the fundamental characteristics of the software failure process. The Code Management System (CMS) is used to track and retrieve versions of the documentation and software. Application of the CMS for this project is described and the numbering scheme is delineated for the versions of the project artifacts.

  20. Ames Optimized TCA Configuration

    NASA Technical Reports Server (NTRS)

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

    1999-01-01

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

  1. SIM Configuration Evolution

    NASA Technical Reports Server (NTRS)

    Aaron, Kim M.

    2000-01-01

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

  2. Neuroticism Modulates the Effects of Intranasal Vasopressin Treatment on the Neural Response to Positive and Negative Social Interactions

    PubMed Central

    Feng, Chunliang; DeMarco, Ashley C.; Haroon, Ebrahim; Rilling, James K.

    2015-01-01

    Neuroticism is a fundamental personality trait associated with proneness to feel negative affect. Here we ask how Neuroticism influences the neural response to positive and negative social interactions and how Neuroticism modulates the effect of intranasal oxytocin (OT) and vasopressin (AVP) on the neural response to social interactions. In a double-blind, placebo-controlled study, 153 male participants were randomized to receive 24 IU intranasal OT, 20 IU AVP or placebo. Afterwards, they were imaged with fMRI while playing an iterated Prisoner’s Dilemma Game. On a different day, subjects completed the NEO personality inventory to measure Neuroticism. Neuroticism was positively correlated with the neural response to negative social interactions in the anterior cingulate cortex/medial prefrontal cortex and with the neural response to positive social interactions in the insula, indicating that Neuroticism modulates neuropsychological processing of both negative and positive social interactions. Neuroticism did not modulate the effect of intranasal OT treatment on the neural response to either positive or negative social interactions. On the other hand, AVP treatment significantly interacted with Neuroticism to modulate the BOLD response to both positive and negative social interactions. Specifically, AVP increased anterior cingulate cortex/medial prefrontal cortex and lateral temporal lobe responses to negative social interactions to a greater extent in participants scoring high rather than low on Neuroticism. AVP also increased the insula response to positive social interactions to a greater extent in participants scoring high rather than low on Neuroticism. These results imply that AVP may increase emotion regulation in response to negative social interactions and the salience of positive social interactions to a greater extent in individuals high compared to low in Neuroticism. The current findings urge caution against uniform clinical application of

  3. Tip clearance flow interaction with circumferential groove casing treatment in a transonic axial compressor

    NASA Astrophysics Data System (ADS)

    Ross, Mark Hamilton

    Experimental and computational studies were conducted to study the role of the tip leakage flow in axial compressor stall and the relationship between the tip clearance flow flow field and surge margin extension from circumferential groove casing treatment. The CFD results were used to identify the existence of an interface between the approach ow and the tip-leakage flow. The experiments used a surface streaking visualization method to identify the time-averaged location of this interface as a line of zero axial shear stress at the casing. The axial position of this line, denoted xzs, moved upstream with decreasing ow coefficient in both the experiments and computations. The line was consistently located at the rotor leading edge plane at the stalling flow coefficient, regardless of in flow boundary condition. These results were successfully modeled using a control volume approach that balanced the reverse axial momentum ux of the tip-leakage flow with the momentum flux of the approach fluid. Non-uniform tip clearance measurements demonstrated that movement of the interface upstream of the rotor leading edge plane leads to the generation of short length scale rotating disturbances. Therefore, stall was interpreted as a critical point in the momentum flux balance of the approach ow and the reverse axial momentum flux of the tip-leakage flow. Experimental measurements of surge margin extension from seven CGCT configurations with a fixed groove geometry demonstrated that the contribution of individual grooves in a multi-groove casing to surge margin extension is an (a) additive and (b) linear function of the smooth wall tip clearance axial momentum ux at the location of a each groove. Extending the axial momentum model to include the in uence of a CGCT showed that circumferential grooves reduce the tip leakage flow axial momentum through radial transport. The equivalent force due to a circumferential groove was demonstrated to be related to the smooth wall tip

  4. Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone

    SciTech Connect

    Hansen, Jared A.; Bauman, Nicholas P.; Shen, Jun; Borden, Weston Thatcher; Piecuch, Piotr

    2015-12-09

    In this paper, the four, closely spaced, lowest energy electronic states of the challenging, D4h-symmetric, 1,2,3,4-cyclobutanetetraone (C4O4) molecule have been investigated using high-level ab initio methods. The calculated states include the closed-shell singlet 8π(1A1g) state, the singlet 10π(1A1g) state, in which the π-type lowest unoccupied molecular orbital (LUMO) of the 8π(1A1g) reference is doubly occupied and the σ-type highest occupied molecular orbital (HOMO) is empty, and the open-shell singlet and triplet states, designated as 9π(1B2u) and 9π(3B2u), respectively, originating from single occupancy of the HOMO and LUMO. Our focus is on single-reference coupled-cluster (CC) approaches capable of handling electronic near-degeneracies in diradicals, especially the completely renormalised CR-CC(2,3) and active-space CCSDt methods, along with their CCSD and EOMCCSD counterparts. The internally contracted multi-reference configuration interaction calculations with a quasi-degenerate Davidson correction are performed as well. Our computations demonstrate that the state ordering is 9π(3B2u) < 8π(1A1g) < 9π(1B2u) < 10π(1A1g) and that the 8π(1A1g) - 9π(3B2u) gap is in the 7–11 kJ/mol range, in reasonable agreement with the negative ion photoelectron spectroscopy measurements, which give 6.27 ± 0.5 kJ/mol. Finally, in addition to the theory level used, geometry relaxation and basis set play a significant role in determining the state ordering and energy spacings. In particular, it is unsafe to use lower level, non-CC geometries and smaller basis sets.

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

    SciTech Connect

    Garcia-Ramos, J. E.; Hellemans, V.; Heyde, K.

    2012-10-20

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

  6. Power converter connection configuration

    DOEpatents

    Beihoff, Bruce C.; Kehl, Dennis L.; Gettelfinger, Lee A.; Kaishian, Steven C.; Phillips, Mark G.; Radosevich, Lawrence D.

    2008-11-11

    EMI shielding is provided for power electronics circuits and the like via a direct-mount reference plane support and shielding structure. The thermal support may receive one or more power electronic circuits. The support may aid in removing heat from the circuits through fluid circulating through the support. The support forms a shield from both external EMI/RFI and from interference generated by operation of the power electronic circuits. Features may be provided to permit and enhance connection of the circuitry to external circuitry, such as improved terminal configurations. Modular units may be assembled that may be coupled to electronic circuitry via plug-in arrangements or through interface with a backplane or similar mounting and interconnecting structures.

  7. Software Configurable Multichannel Transceiver

    NASA Technical Reports Server (NTRS)

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

    2009-01-01

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

  8. Inductrack magnet configuration

    DOEpatents

    Post, Richard Freeman

    2003-10-14

    A magnet configuration comprising a pair of Halbach arrays magnetically and structurally connected together are positioned with respect to each other so that a first component of their fields substantially cancels at a first plane between them, and a second component of their fields substantially adds at this first plane. A track of windings is located between the pair of Halbach arrays and a propulsion mechanism is provided for moving the pair of Halbach arrays along the track. When the pair of Halbach arrays move along the track and the track is not located at the first plane, a current is induced in the windings and a restoring force is exerted on the pair of Halbach arrays.

  9. Inductrack magnet configuration

    DOEpatents

    Post, Richard Freeman

    2003-12-16

    A magnet configuration comprising a pair of Halbach arrays magnetically and structurally connected together are positioned with respect to each other so that a first component of their fields substantially cancels at a first plane between them, and a second component of their fields substantially adds at this first plane. A track of windings is located between the pair of Halbach arrays and a propulsion mechanism is provided for moving the pair of Halbach arrays along the track. When the pair of Halbach arrays move along the track and the track is not located at the first plane, a current is induced in the windings and a restoring force is exerted on the pair of Halbach arrays.

  10. Configurable Aperture Space Telescope

    NASA Technical Reports Server (NTRS)

    Ennico, Kimberly; Bendek, Eduardo

    2015-01-01

    In December 2014, we were awarded Center Innovation Fund to evaluate an optical and mechanical concept for a novel implementation of a segmented telescope based on modular, interconnected small sats (satlets). The concept is called CAST, a Configurable Aperture Space Telescope. With a current TRL is 2 we will aim to reach TLR 3 in Sept 2015 by demonstrating a 2x2 mirror system to validate our optical model and error budget, provide straw man mechanical architecture and structural damping analyses, and derive future satlet-based observatory performance requirements. CAST provides an alternative access to visible and/or UV wavelength space telescope with 1-meter or larger aperture for NASA SMD Astrophysics and Planetary Science community after the retirement of HST

  11. Hemodialyzer membranes and configurations: a historical perspective.

    PubMed

    Clark, W R

    2000-01-01

    The principle of hemodialysis (HD) was first described over a century ago while the first human HD treatment was performed in 1923 with collodion tubes. Since that time, a variety of different hemodialyzer configurations and membranes have been used. The purpose of this article is to provide a historical review of these various configurations and membranes. The rotating drum, coil, parallel flow, and hollow fiber artificial kidneys are discussed. Emphasis is placed on the factors that have influenced the shaping of the contemporary HD market. PMID:11014692

  12. CMS - HLT Configuration Management System

    NASA Astrophysics Data System (ADS)

    Daponte, Vincenzo; Bocci, Andrea

    2015-12-01

    The CMS High Level Trigger (HLT) is a collection of software algorithms that run using an optimized version of the CMS offline reconstruction software. The HLT uses Python configuration files each containing hundreds of "modules", organized in "sequences" and "paths". Each configuration usually uses an average of 2200 different modules and more than 400 independent trigger paths. The complexity of the HLT configurations and their large number require the design of a suitable data management system. The work presented here describes the solution designed to manage the considerable number of configurations developed and to assist the editing of new configurations.

  13. Fast interactive registration tool for reproducible multi-spectral imaging for wound healing and treatment evaluation

    NASA Astrophysics Data System (ADS)

    Noordmans, Herke J.; de Roode, Rowland; Verdaasdonk, Rudolf

    2007-02-01

    Multi-spectral images of human tissue taken in-vivo often contain image alignment problems as patients have difficulty in retaining their posture during the acquisition time of 20 seconds. Previously, it has been attempted to correct motion errors with image registration software developed for MR or CT data but these algorithms have been proven to be too slow and erroneous for practical use with multi-spectral images. A new software package has been developed which allows the user to play a decisive role in the registration process as the user can monitor the progress of the registration continuously and force it in the right direction when it starts to fail. The software efficiently exploits videocard hardware to gain speed and to provide a perfect subvoxel correspondence between registration field and display. An 8 bit graphic card was used to efficiently register and resample 12 bit images using the hardware interpolation modes present on the graphic card. To show the feasibility of this new registration process, the software was applied in clinical practice evaluating the dosimetry for psoriasis and KTP laser treatment. The microscopic differences between images of normal skin and skin exposed to UV light proved that an affine registration step including zooming and slanting is critical for a subsequent elastic match to have success. The combination of user interactive registration software with optimal addressing the potentials of PC video card hardware greatly improves the speed of multi spectral image registration.

  14. Interaction of organic carbon, reduced sulphur and nitrate in anaerobic baffled reactor for fresh leachate treatment.

    PubMed

    Yin, Zhixuan; Xie, Li; Khanal, Samir Kumar; Zhou, Qi

    2016-01-01

    Interaction of organic carbon, reduced sulphur and nitrate was examined using anaerobic baffled reactor for fresh leachate treatment by supplementing nitrate and/or sulphide to compartment 3. Nitrate was removed completely throughout the study mostly via denitrification (>80%) without nitrite accumulation. Besides carbon source, various reduced sulphur (e.g. sulphide, elemental sulphur and organic sulphur) could be involved in the nitrate reduction process via sulphur-based autotrophic denitrification when dissolved organic carbon/nitrate ratio decreased below 1.6. High sulphide concentration not only stimulated autotrophic denitrification, but it also inhibited heterotrophic denitrification, resulting in a shift (11-20%) from heterotrophic denitrification to dissimilatory nitrate reduction to ammonia. High-throughput 16S rRNA gene sequencing analysis further confirmed that sulphur-oxidizing nitrate-reducing bacteria were stimulated with increase in the proportion of bacterial population from 18.6% to 27.2% by high sulphide concentration, meanwhile, heterotrophic nitrate-reducing bacteria and fermentative bacteria were inhibited with 25.5% and 66.6% decrease in the bacterial population.

  15. Interaction between behavioral and pharmacological treatment strategies to decrease cocaine choice in rhesus monkeys.

    PubMed

    Banks, Matthew L; Blough, Bruce E; Negus, S Stevens

    2013-02-01

    Behavioral and pharmacotherapeutic approaches constitute two prominent strategies for treating cocaine dependence. This study investigated interactions between behavioral and pharmacological strategies in a preclinical model of cocaine vs food choice. Six rhesus monkeys, implanted with a chronic indwelling double-lumen venous catheter, initially responded under a concurrent schedule of food delivery (1-g pellets, fixed-ratio (FR) 100 schedule) and cocaine injections (0-0.1 mg/kg/injection, FR 10 schedule) during continuous 7-day treatment periods with saline or the agonist medication phenmetrazine (0.032-0.1 mg/kg/h). Subsequently, the FR response requirement for cocaine or food was varied (food, FR 100; cocaine, FR 1-100; cocaine, FR 10; food, FR 10-300), and effects of phenmetrazine on cocaine vs food choice were redetermined. Decreases in the cocaine FR or increases in the food FR resulted in leftward shifts in the cocaine choice dose-effect curve, whereas increases in the cocaine FR or decreases in the food FR resulted in rightward shifts in the cocaine choice dose-effect curve. The efficacy of phenmetrazine to decrease cocaine choice varied systematically as a function of the prevailing response requirements, such that phenmetrazine efficacy was greatest when cocaine choice was maintained by relatively low unit cocaine doses. These results suggest that efficacy of pharmacotherapies to modulate cocaine use can be influenced by behavioral contingencies of cocaine availability. Agonist medications may be most effective under contingencies that engender choice of relatively low cocaine doses. PMID:22968813

  16. Integrating configuration workflows with project management system

    NASA Astrophysics Data System (ADS)

    Nilsen, Dimitri; Weber, Pavel

    2014-06-01

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

  17. Counselor Nonverbal Self-Disclosure and Fear of Intimacy during Employment Counseling: An Aptitude-Treatment Interaction Illustration

    ERIC Educational Resources Information Center

    Carrein, Cindy; Bernaud, Jean-Luc

    2010-01-01

    This study investigated the effects of nonverbal self-disclosure within the dynamic of aptitude-treatment interaction. Participants (N = 94) watched a video of a career counseling session aimed at helping the jobseeker to find employment. The video was then edited to display 3 varying degrees of nonverbal self-disclosure. In conjunction with the…

  18. Random matrix treatment of intramolecular vibrational redistribution. II. Coriolis interactions in 1-butyne and ethanol

    SciTech Connect

    Go, J.; Perry, D.S.

    1995-10-01

    The measures are the dilution factor {phi}{sub {ital d}}, the interaction width {Delta}{epsilon}, and the effective level density {rho}{sub eff}{sup {ital c}}. In the presence of multiple coupling mechanisms (near the best fit to the ethanol {nu}{sub 14} band), the correlations between {phi}{sub {ital d}} and {Delta}{epsilon} and the bright-bath Coriolis coupling mechanisms follow the expected trends. It was also found that {rho}{sub eff}{sup {ital c}} is sensitive to the {ital x}, {ital y} Coriolis coupling {ital among} the bath states. The results were not sensitive to the {ital z}-type Coriolis coupling among the bath states in the region of the ethanol simulation, but {rho}{sub eff}{sup {ital c}} was sensitive to it in the simulation of the 1-butyne {nu}{sub 16} band. Best-fit coupling parameters were obtained for both simulated bands. The rms bright-bath {ital z}-type Coriolis coupling was found to be 0.028{plus_minus}0.005 cm{sup {minus}1} which is about three times the value obtained from a naive approach which neglects the interaction of the multiple coupling mechanisms. A direct count vibrational level density, {rho}{sub vib}, provided good agreement with the experiments when a full treatment of the torsional modes was included and a 20% enhancement of the density from neglected diagonal anharmonicities was added. A method of quantifying the conservation of the rotational quantum number, {ital K}, is provided by the inequalities, {rho}{sub vib}{le}{rho}{sub eff}{sup {ital c}}{le}(2{ital J}+1){rho}{sub vib}. For 1-butyne, {rho}{sub eff}{sup {ital c}} is closer to {rho}{sub vib} than for ethanol indicating that {ital K} is more nearly conserved. While this work treats only anharmonic and Coriolis coupling, the random matrix formalism provides the ability to treat a wide variety of coupling schemes. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.

  19. Dye-enhanced selective photothermal laser-tissue interaction and photodynamic therapy in combination with immunoadjuvant for cancer treatment

    NASA Astrophysics Data System (ADS)

    Chen, Wei R.; Bartels, Kenneth E.; Sun, Jinghai; Liu, Hong; Nordquist, Robert E.; Korbelik, Mladen

    2003-12-01

    Immunoadjuvants have been used to stimulate host immune responses. However, immunoadjuvants alone have not been very successful in treating metastatic tumors. Following the principle of combined therapy in AIDS treatment and in combination chemotherapy, immunoadjuvants have been used in conjunction with other treatment modalities. The current study is an attempt to use both selective photothermal and selective photochemical interactions to accompany a new immunoadjuvant in the treatment of metastatic tumors. The immunoadjuvant, glycated chitosan (GC), has been shown in the previous studies to be effective in inducing immune responses when combined with the treatment of laser irradiation after the intratumoral injection of indocyanine green solution. When glycated chitosan was used with photodynamic therapy (PDT), the treatment effect was significantly increased. Specifically, when glycated chitosan was injected peritumorally after Photofrin-based PDT treatment of EMT6 mammary sarcoma in mice, the tumor-free rate of the treated mice was increased from 38% to 75% using 1.5% GC solution. In mTHPC-based PDT treatment of Line-1 lung adenocarcinoma in mice, the tumor-free rates of treated mice reached 38% while PDT alone did not result in any tumor free mouse. The combination of the immunoadjuvant and selective photophysical interaction may become an effective method to treat tumors with an induced anti-tumor immunity.

  20. Hubble Space Telescope Configuration

    NASA Technical Reports Server (NTRS)

    1985-01-01

    This image illustrates the overall Hubble Space Telescope (HST) configuration. The HST is the product of a partnership between NASA, European Space Agency Contractors, and the international community of astronomers. It is named after Edwin P. Hubble, an American Astronomer who discovered the expanding nature of the universe and was the first to realize the true nature of galaxies. The purpose of the HST, the most complex and sensitive optical telescope ever made, is to study the cosmos from a low-Earth orbit. By placing the telescope in space, astronomers are able to collect data that is free of the Earth's atmosphere. The HST detects objects 25 times fainter than the dimmest objects seen from Earth and provides astronomers with an observable universe 250 times larger than visible from ground-based telescopes, perhaps as far away as 14 billion light-years. The HST views galaxies, stars, planets, comets, possibly other solar systems, and even unusual phenomena such as quasars, with 10 times the clarity of ground-based telescopes. The major elements of the HST are the Optical Telescope Assembly (OTA), the Support System Module (SSM), and the Scientific Instruments (SI). The HST is approximately the size of a railroad car, with two cylinders joined together and wrapped in a silvery reflective heat shield blanket. Wing-like solar arrays extend horizontally from each side of these cylinders, and dish-shaped anternas extend above and below the body of the telescope. The HST was deployed from the Space Shuttle Discovery (STS-31 mission) into Earth orbit in April 1990. The Marshall Space Flight Center had responsibility for design, development, and construction of the HST. The Perkin-Elmer Corporation, in Danbury, Connecticut, developed the optical system and guidance sensors. The Lockheed Missile and Space Company of Sunnyvale, California produced the protective outer shroud and spacecraft systems, and assembled and tested the finished telescope.

  1. Gene expression profiles on predicting protein interaction network and exploring of new treatments for lung cancer.

    PubMed

    Yang, Zehui; Zheng, Rui; Gao, Yuan; Zhang, Qiang

    2014-12-01

    In the present study, we aimed to explore disease-associated genes and their functions in lung cancer. We downloaded the gene expression profile GSE4115 from Gene Expression Omnibus (GEO) database. Total 97 lung cancer and 90 adjacent non-tumor lung tissue (normal) samples were applied to identify the differentially expressed genes (DEGs) by paired t test and variance analysis in spectral angle mapper (SAM) package in R. Gene Ontology (GO) functional enrichment analysis of DEGs were performed with Database for Annotation Visualization and Integrated Discovery, followed by construction of protein-protein interaction (PPI) network from Human Protein Reference Database (HPRD). Finally, network modules were analyzed by the MCODE algorithm to detect protein complexes in the PPI network. Total 3,102 genes were identified as DEGs at FDR < 0.05, including 1,146 down-regulated and 1,956 up-regulated DEGs. GO functional enrichment analysis revealed that up-regulated DEGs mainly participated in cell cycle and intracellular related functions, and down-regulated DEGs might influence cell functions. There were 39,240 pairs of PPIs in human obtained from HPRD databases, 3,102 DEGs were mapped to this PPI network, in which 2,429 pairs of PPIs and 1,342 genes were identified. With MCODE algorithm, 48 modules were selected, including five corresponding modules and three modules with differences in gene expressing profiles. In addition, three DGEs, FXR2, ARFGAP1 and ELAVL1 were discovered as potential lung cancer related genes. The discovery of featured genes which were probably related to lung cancer, has a great significance on studying mechanism, distinguishing normal and cancer tissues, and exploring new treatments for lung cancer. PMID:25205123

  2. Lipid droplet remodeling and interaction with mitochondria in mouse brown adipose tissue during cold treatment.

    PubMed

    Yu, Jinhai; Zhang, Shuyan; Cui, Liujuan; Wang, Weiyi; Na, Huimin; Zhu, Xiaotong; Li, Linghai; Xu, Guoheng; Yang, Fuquan; Christian, Mark; Liu, Pingsheng

    2015-05-01

    Brown adipose tissue (BAT) maintains animal body temperature by non-shivering thermogenesis, which is through uncoupling protein 1 (UCP1) that uncouples oxidative phosphorylation and utilizes β-oxidation of fatty acids released from triacylglycerol (TAG) in lipid droplets (LDs). Increasing BAT activity and "browning" other tissues such as white adipose tissue (WAT) can enhance the expenditure of excess stored energy, and in turn reduce prevalence of metabolic diseases. Although many studies have characterized the biology of BAT and brown adipocytes, BAT LDs especially their activation induced by cold exposure remain to be explored. We have isolated LDs from mouse interscapular BAT and characterized the full proteome using mass spectrometry. Both morphological and biochemical experiments showed that the LDs could tightly associate with mitochondria. Under cold treatment mouse BAT started expressing LD structure protein PLIN-2/ADRP and increased expression of PLIN1. Both hormone sensitive lipase (HSL) and adipose TAG lipase (ATGL) were increased in LDs. In addition, isolated BAT LDs showed increased levels of the mitochondrial protein UCP1, and prolonged cold exposure could stimulate BAT mitochondrial cristae biogenesis. These changes were in agreement with the data from transcriptional analysis. Our results provide the BAT LD proteome for the first time and show that BAT LDs facilitate heat production by coupling increasing TAG hydrolysis through recruitment of ATGL and HSL to the organelle and expression of another LD resident protein PLIN2/ADRP, as well as by tightly associating with activated mitochondria. These findings will benefit the study of BAT activation and the interaction between LDs and mitochondria.

  3. Backside configured surface plasmonic enhancement

    SciTech Connect

    Gu, Guiru; Lu, Xuejun; Vaillancourt, Jarrod

    2014-03-31

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

  4. Topological spectrum of classical configurations

    SciTech Connect

    Nettel, Francisco; Quevedo, Hernando

    2007-11-14

    For any classical field configuration or mechanical system with a finite number of degrees of freedom we introduce the concept of topological spectrum. It is based upon the assumption that for any classical configuration there exists a principle fiber bundle that contains all the physical and geometric information of the configuration. The topological spectrum follows from the investigation of the corresponding topological invariants. Examples are given which illustrate the procedure and the significance of the topological spectrum as a discretization relationship among the parameters that determine the physical meaning of classical configurations.

  5. Potential herb-drug interaction in the prevention of cardiovascular diseases during integrated traditional and Western medicine treatment.

    PubMed

    Wang, Xiao-Long

    2015-01-01

    The combination of herbs and drugs is one of the most important approaches in the prevention and treatment of diseases in the integrated traditional and Western medicine (ITWM). While most medical practices have proved that the combination of herbs and drugs led to a clinical efficacy that was often superior to merely using only one of them; results from some studies have triggered adverse reactions to such an approach. Since few herb-drug interaction studies were carried out during treatments combining herbs and drugs, it really restricts the development of treatment and treatment theory of the combination of herbs and drugs. Given that herb-drug interactions may occur through the main pathway of cytochrome P450 enzymes and transporters; then to exhaustively study the role and impact of herbs in drug metabolism, as well as to establish a corresponding database, is of great significance for guiding the rational combination of herbs and drugs. When the herb-drug interaction information platform is implemented, we would get at ease a reasonable herb-drug prescription to achieve a better outcome, reduce dosage of some expensive drugs preserving the same efficacy, or even reduce some side effects of particular drugs; which might also promote the dynamic combination of Chinese and Western medicine, and accelerate the theory development of ITWM.

  6. Everyday Interactions with University Authorities: Authority Treatment Quality, Outcome Favorability and First-Year Students' University Adjustment.

    PubMed

    Smith, Heather J; Olson, Gerryann; Agronick, Gail; Tyler, Tom

    2009-03-01

    Two hundred and twelve first-year undergraduates completed an authority interaction checklist every time they had a (self-defined) meaningful interaction with university authorities during the first two weeks of their first semester. Students' degree of university identification before they began the term moderated the influence of campus authorities' treatment quality on academic engagement three months later. These longitudinal data provide support for the argument that people who identify with the group the authority represents will interpret the authority's behavior as indicative of their value to the group. PMID:20228896

  7. Assessment, Objectivity, and Interaction: The Case of Patient Compliance with Medical Treatment Regimens

    ERIC Educational Resources Information Center

    Lutfey, Karen

    2004-01-01

    Much of the daily work of professional organizations is accomplished via interaction between representatives of those institutions and laypeople. Scholars of talk in institutional settings have argued that lay-professional interaction is often assumed mistakenly to operate as a neutral conduit for professionals to gain information relevant to…

  8. Space Station reference configuration update

    NASA Technical Reports Server (NTRS)

    Bonner, Tom F., Jr.

    1985-01-01

    The reference configuration of the NASA Space Station as of November 1985 is presented in a series of diagrams, drawings, graphs, and tables. The configurations for components to be contributed by ESA, Canada, and Japan are included. Brief captions are provided, along with answers to questions raised at the conference.

  9. Interaction between anthelmintic treatment and vaccine responses in ponies naturally infected with cyathostomins.

    PubMed

    Nielsen, M K; Rubinson, E F; Chambers, T M; Horohov, D W; Wagner, B; Betancourt, A; Reedy, S E; Jacobsen, S

    2015-04-15

    Anthelmintics and vaccines are commonly given concurrently in routine equine management, but it is unknown to what extent an interaction between the two exists. Cyathostomins can modulate the local immune response by stimulating a type 2 helper T cell (Th2) response. In addition, anti-inflammatory effects of ivermectin have been found in rodent models. It is unknown whether these anti-inflammatory effects affect the acute phase response elicited by commonly used vaccines. This study evaluated how the acute phase inflammatory response, leukocyte expression of pro-inflammatory cytokines, and vaccine-specific titers induced by simultaneous injection of three vaccines (West Nile Virus, Equine Herpes Rhinopneumonitis, and Keyhole Limpet Hemocyanin) were modulated by concurrent administration of ivermectin or pyrantel pamoate in ponies naturally infected with cyathostomins. Mixed-breed yearling ponies were blocked by gender and fecal strongyle egg count, then randomly assigned to three treatment groups: ivermectin (n=8), pyrantel pamoate (n=8), and control (n=7). All ponies received vaccinations intramuscularly on days 0 and 29, and anthelmintics were administered on the same days. Whole blood, serum and plasma samples were collected one, three and 14 days after each vaccination. Samples were analyzed for concentrations of acute phase reactants (haptoglobin, serum amyloid A, fibrinogen and iron), mRNA expression levels of cytokines (interleukin (IL)-1β, IL-4, IL-10, tumor necrosis factor (TNF)-α and interferon (IFN)-γ) in leukocytes, and vaccine-specific antibody titers. A marked acute-phase response was noted following both vaccinations. In contrast, the pattern of change in cytokine expression was less pronounced and more variable. Statistical differences were observed between groups for haptoglobin, fibrinogen, IL-1β, IL-4, and IL-10, but differences were generally small and none of the vaccine titers were different between the groups. Taken together, the study

  10. Clinically significant drug–drug interactions involving opioid analgesics used for pain treatment in patients with cancer: a systematic review

    PubMed Central

    Kotlinska-Lemieszek, Aleksandra; Klepstad, Pål; Haugen, Dagny Faksvåg

    2015-01-01

    Background Opioids are the most frequently used drugs to treat pain in cancer patients. In some patients, however, opioids can cause adverse effects and drug–drug interactions. No advice concerning the combination of opioids and other drugs is given in the current European guidelines. Objective To identify studies that report clinically significant drug–drug interactions involving opioids used for pain treatment in adult cancer patients. Design and data sources Systematic review with searches in Embase, MEDLINE, and Cochrane Central Register of Controlled Trials from the start of the databases (Embase from 1980) through January 2014. In addition, reference lists of relevant full-text papers were hand-searched. Results Of 901 retrieved papers, 112 were considered as potentially eligible. After full-text reading, 17 were included in the final analysis, together with 15 papers identified through hand-searching of reference lists. All of the 32 included publications were case reports or case series. Clinical manifestations of drug–drug interactions involving opioids were grouped as follows: 1) sedation and respiratory depression, 2) other central nervous system symptoms, 3) impairment of pain control and/or opioid withdrawal, and 4) other symptoms. The most common mechanisms eliciting drug–drug interactions were alteration of opioid metabolism by inhibiting the activity of cytochrome P450 3A4 and pharmacodynamic interactions due to the combined effect on opioid, dopaminergic, cholinergic, and serotonergic activity in the central nervous system. Conclusion Evidence for drug–drug interactions associated with opioids used for pain treatment in cancer patients is very limited. Still, the cases identified in this systematic review give some important suggestions for clinical practice. Physicians prescribing opioids should recognize the risk of drug–drug interactions and if possible avoid polypharmacy. PMID:26396499

  11. Parametric analysis of ATT configurations.

    NASA Technical Reports Server (NTRS)

    Lange, R. H.

    1972-01-01

    This paper describes the results of a Lockheed parametric analysis of the performance, environmental factors, and economics of an advanced commercial transport envisioned for operation in the post-1985 time period. The design parameters investigated include cruise speeds from Mach 0.85 to Mach 1.0, passenger capacities from 200 to 500, ranges of 2800 to 5500 nautical miles, and noise level criteria. NASA high performance configurations and alternate configurations are operated over domestic and international route structures. Indirect and direct costs and return on investment are determined for approximately 40 candidate aircraft configurations. The candidate configurations are input to an aircraft sizing and performance program which includes a subroutine for noise criteria. Comparisons are made between preferred configurations on the basis of maximum return on investment as a function of payload, range, and design cruise speed.

  12. Radiant-interchange Configuration Factors

    NASA Technical Reports Server (NTRS)

    Hamilton, D C :; Morgan, W R

    1952-01-01

    A study is presented of the geometric configuration factors required for computing radiant heat transfer between opaque surfaces separated by a nonabsorbing medium and various methods of determining the configuration factors are discussed. Configuration-factor solutions available in the literature have been checked and the more complicated equations are presented as families of curves. Cases for point, line, and finite-area sources are worked out over a wide range of geometric proportions. These cases include several new configurations involving rectangles, triangles, and cylinders of finite length which are integrated and tabulated. An analysis is presented, in which configuration factors are employed of the radiant heat transfer to the rotor blades of a typical gas turbine under different conditions of temperature and pressure. (author)

  13. Interaction between mesenchymal stem cells and Ti-30Ta alloy after surface treatment.

    PubMed

    Capellato, Patricia; Escada, Ana L A; Popat, Ketul C; Claro, Ana P R Alves

    2014-07-01

    In this study, in vitro cytocompatibility was investigated in the Ti-30Ta alloy after two kinds of surfaces treatments: alkaline and biomimetic treatment. Each condition was evaluated by scanning electron microscopy/energy-dispersive X-ray spectroscopy. Cellular adhesion, viability, protein expression, morphology, and differentiation were evaluated with Bone marrow stromal cells (MSCs) to investigate the short and long-term cellular response by fluorescence microscope imaging and colorimetric assays techniques. Two treatments exhibited similar results with respect to total protein content and enzyme activity as compared with alloy without treatment. However, it was observed improved of the biomineralization, bone matrix formation, enzyme activity, and MSCs functionality after biomimetic treatment. These results indicate that the biomimetic surface treatment has a high potential for enhanced osseointegration.

  14. INTERACTIVE ABANDONED MINE LANDS WORKSHOP SERIES - ACID MINE WATER TREATMENT TECHNOLOGIES

    EPA Science Inventory

    The purpose of this interactive workshop is to present and discuss active and passive acid mine wastes cleanup technologies and to discuss the apparent disconnect between their development and their implementation. The workshop addressed five main barriers to implementing innovat...

  15. Calculation of vortex flows on complex configurations

    NASA Technical Reports Server (NTRS)

    Maskew, B.; Rao, B. M.

    1982-01-01

    The calculation of aerodynamic characteristics of complex configurations having strongly coupled vortex flows is a non-linear problem requiring iterative solution techniques. This paper discusses the use of a low-order panel method as a means of obtaining practical solutions to such problems. The panel method is based on piecewise constant source and doublet quadrilateral panels and uses the internal Dirichlet boundary condition of zero perturbation potential. The problems of predicting vortex/surface interaction and vortex separation are discussed. Some example calculations are included but further test cases have yet to be carried out, in particular for comparisons with experimental data. The problem of convergence on the iterative calculation for the shape of the free vortex sheet is addressed and a preprocessor routine, based on an unsteady, two-dimensional version of the panel method, is put forward as a cost-effective way of generating an initial vortex structure for use as a starting solution for general configurations.

  16. Viscous Design of TCA Configuration

    NASA Technical Reports Server (NTRS)

    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.

  17. Treatment of Attention Deficit/Hyperactivity Disorder with Amphetamine: Short-Term Effects on Family Interaction

    ERIC Educational Resources Information Center

    Gustafsson, Peik; Hansson, Kjell; Eidevall, Lena; Thernlund, Gunilla; Svedin, Carl Goran

    2008-01-01

    Objective: This research seeks to study the impact on family function after 3 months of treatment with amphetamine. Method: A total of 43 children, 6 to 11 years of age, with ADHD were treated with amphetamine for 3 months. Family function was studied before and after treatment by parent self-rating and independent observer ratings of videotaped…

  18. Ethnicity as a Moderator of Treatment Effects on Parent-Child Interaction for Children with ADHD

    ERIC Educational Resources Information Center

    Jones, Heather A.; Epstein, Jeffery N.; Hinshaw, Stephen P.; Owens, Elizabeth B.; Chi, Terry C.; Arnold, L. Eugene; Hoza, Betsy; Wells, Karen C.

    2010-01-01

    Objective: To examine ethnic differences in observed parenting and child behavior and the moderating effects of ethnicity on the relationship between treatment and parent and child behavior. Method: Observations of 508 children with ADHD (ages 7-9) and their caregivers, collected during the Multimodal Treatment Study of ADHD, were analyzed using…

  19. Predictors and Correlates of Homework Completion and Treatment Outcomes in Parent-Child Interaction Therapy

    ERIC Educational Resources Information Center

    Danko, Christina M.; Brown, Tasha; Van Schoick, Lauren; Budd, Karen S.

    2016-01-01

    Background: Behavioral parent training has been demonstrated to be an effective treatment for child behavior problems; however, lack of parent engagement can limit the effectiveness of treatment. Understanding more about predictors and correlates of a specific measure of parent engagement--homework completion--in parent training can help to…

  20. Device configuration-management system

    SciTech Connect

    Nowell, D.M.

    1981-01-01

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

  1. On Hepatitis C Virus Evolution: The Interaction between Virus and Host towards Treatment Outcome

    PubMed Central

    Bittar, Cíntia; Jardim, Ana Carolina Gomes; Yamasaki, Lilian Hiromi Tomonari; Carareto, Claudia Márcia Aparecida; Pinho, João Renato Rebello; Lemey, Philippe; de Carvalho-Mello, Isabel Maria Vicente Guedes; Rahal, Paula

    2013-01-01

    Background Hepatitis C is a disease spread throughout the world. Hepatitis C virus (HCV), the etiological agent of this disease, is a single-stranded positive RNA virus. Its genome encodes a single precursor protein that yields ten proteins after processing. NS5A, one of the non-structural viral proteins, is most associated with interferon-based therapy response, the approved treatment for hepatitis C in Brazil. HCV has a high mutation rate and therefore high variability, which may be important for evading the immune system and response to therapy. The aim of this study was to analyze the evolution of NS5A quasispecies before, during, and after treatment in patients infected with HCV genotype 3a who presented different therapy responses. Methods Viral RNA was extracted, cDNA was synthesized, the NS5A region was amplified and cloned, and 15 clones from each time-point were sequenced. The sequences were analyzed for evolutionary history, genetic diversity and selection. Results This analysis shows that the viral population that persists after treatment for most non-responder patients is present in before-treatment samples, suggesting it is adapted to evade treatment. In contrast, the population found in before treatment samples from most end-of-treatment responder patients either are selected out or appears in low frequency after relapse, therefore changing the population structure. The exceptions illustrate the uniqueness of the evolutionary process, and therefore the treatment resistance process, in each patient. Conclusion Although evolutionary behavior throughout treatment showed that each patient presented different population dynamics unrelated to therapy outcome, it seems that the viral population from non-responders that resists the treatment already had strains that could evade therapy before it started. PMID:23638063

  2. Applying the approximation method PAINT and the interactive method NIMBUS to the multiobjective optimization of operating a wastewater treatment plant

    NASA Astrophysics Data System (ADS)

    Hartikainen, Markus E.; Ojalehto, Vesa; Sahlstedt, Kristian

    2015-03-01

    Using an interactive multiobjective optimization method called NIMBUS and an approximation method called PAINT, preferable solutions to a five-objective problem of operating a wastewater treatment plant are found. The decision maker giving preference information is an expert in wastewater treatment plant design at the engineering company Pöyry Finland Ltd. The wastewater treatment problem is computationally expensive and requires running a simulator to evaluate the values of the objective functions. This often leads to problems with interactive methods as the decision maker may get frustrated while waiting for new solutions to be computed. Thus, a newly developed PAINT method is used to speed up the iterations of the NIMBUS method. The PAINT method interpolates between a given set of Pareto optimal outcomes and constructs a computationally inexpensive mixed integer linear surrogate problem for the original wastewater treatment problem. With the mixed integer surrogate problem, the time required from the decision maker is comparatively short. In addition, a new IND-NIMBUS® PAINT module is developed to allow the smooth interoperability of the NIMBUS method and the PAINT method.

  3. CFRP bonding pre-treatment with laser radiation of 3 μm wavelength: laser/material interaction

    NASA Astrophysics Data System (ADS)

    Blass, David; Kreling, Stefan; Nyga, Sebastian; Westphalen, Thomas; Jungbluth, Bernd; Hoffman, Hans-Dieter; Dilger, Klaus

    2016-03-01

    Laser radiation of 3 μm wavelength was generated by frequency conversion of an industrial IR laser and applied in the context of CFRP bonding pre-treatment. Reinforced and non-reinforced epoxy resins were treated with this radiation varying the relevant parameters such as laser power or treatment time. The interaction between laser radiation of 3012 nm and 1064 nm wavelength and matrix resin was analyzed mechanically (e.g. ablation depth), optically (such as fiber exposure) and chemically (e.g. contamination removal). The results gathered show that, even with the small achievable pulse fluences, a sufficient treatment of the specimens and a sensitive removing of the contaminated layers are possible.

  4. Interaction effect of contingency management and sex on delay-discounting changes among treatment-seeking smokers.

    PubMed

    Weidberg, Sara; Landes, Reid D; García-Rodríguez, Olaya; Yoon, Jin H; Secades-Villa, Roberto

    2015-10-01

    Despite the potential influence of sex on delay-discounting rates, there is no previous evidence with regard to the effect of this variable on the clinical interventions aimed at modifying delay-discounting rates. This study assessed the effect of sex on the association between the type of treatment received (either cognitive-behavioral treatment [CBT] alone or combined with contingency management [CM + CBT]) and delay-discounting changes at end of treatment and 6-month follow-up. This aim was addressed after controlling for the influence of baseline delay discounting. Treatment-seeking smokers (N = 116) were randomly assigned to either CM + CBT (n = 69) or CBT alone (n = 47). Participants completed delay-discounting assessments at intake, at end of treatment, and at 6-month follow-up. Results showed that there was a significant interaction effect of treatment type and sex, such that women who received CM decreased their discounting more than women who did not. However, this effect was not found among men. Participants who discounted most at intake showed the greatest delay-discounting decreases. Lastly, smoking abstinence did not affect changes in delay discounting. The current results suggest that CM intervention may have a differential effect on delay-discounting changes as a function of sex. This finding supports the relevance of considering the effect of individual variables when assessing changes in delay discounting due to clinical interventions.

  5. SAMI Automated Plug Plate Configuration

    NASA Astrophysics Data System (ADS)

    Lorente, N. P. F.; Farrell, T.; Goodwin, M.

    2013-10-01

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

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

    PubMed

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

    2009-06-01

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

  7. Context based configuration management system

    NASA Technical Reports Server (NTRS)

    Gawdiak, Yuri O. (Inventor); Gurram, Mohana M. (Inventor); Maluf, David A. (Inventor); Mederos, Luis A. (Inventor)

    2010-01-01

    A computer-based system for configuring and displaying information on changes in, and present status of, a collection of events associated with a project. Classes of icons for decision events, configurations and feedback mechanisms, and time lines (sequential and/or simultaneous) for related events are displayed. Metadata for each icon in each class is displayed by choosing and activating the corresponding icon. Access control (viewing, reading, writing, editing, deleting, etc.) is optionally imposed for metadata and other displayed information.

  8. Space Station reference configuration description

    NASA Technical Reports Server (NTRS)

    1984-01-01

    The data generated by the Space Station Program Skunk Works over a period of 4 months which supports the definition of a Space Station reference configuration is documented. The data were generated to meet these objectives: (1) provide a focal point for the definition and assessment of program requirements; (2) establish a basis for estimating program cost; and (3) define a reference configuration in sufficient detail to allow its inclusion in the definition phase Request for Proposal (RFP).

  9. Results of tests in the NASA/LaRC 31-inch CFHT on an 0.010-scale model (32-OT) of the space shuttle configuration 3 to determine the RCS jet flowfield interaction effects on aerodynamic characteristics (IA60/0A105), volume 1

    NASA Technical Reports Server (NTRS)

    Thornton, D. E.

    1974-01-01

    Tests were conducted in the 31-inch continuous Flow Hypersonic Wind Tunnel to determine RCS jet interaction effect on the hypersonic aerodynamic and stability and control characteristics prior to RTLS abort separation. The model used was an 0.010-scale replica of the Space Shuttle Vehicle Configuration 3. Hypersonic stability data were obtained from tests at Mach 10.3 and dynamic pressure of 150 psf for the integrated Orbiter and external tank and the Orbiter alone. RCS modes of pitch, yaw, and roll at free flight dynamic pressure simulation of 7, 20, and 50 psf were investigated. The effects of speedbrake, bodyflap, elevon, and airleron deflections were also investigated.

  10. Results of test 0A82 in the NASA/LRC 31 inch CFHT on an 0.010-scale model (32-0) of the space shuttle configuration 3 to determine RCS jet flow field interaction and to investigate RT real gas effects

    NASA Technical Reports Server (NTRS)

    Thornton, D. E.

    1975-01-01

    Tests were conducted in the NASA Langley Research Center 31-inch Continuous Flow Hypersonic Wind Tunnel to determine RCS jet interaction effects on hypersonic aerodynamic characteristics and to investigate RT (gas constant times temperature) scaling effects on the RCS similitude. The model was an 0.010-scale replica of the Space Shuttle Orbiter Configuration 3. Hypersonic aerodynamic data were obtained from tests at Mach 10.3 and dynamic pressures of 200, 150, 125, and 100 psf. The RCS modes of pitch, yaw, and roll at free flight dynamic pressure simulation of 20 psf were investigated.

  11. Voice acoustic measures of depression severity and treatment response collected via interactive voice response (IVR) technology

    PubMed Central

    Mundt, James C.; Snyder, Peter J.; Cannizzaro, Michael S.; Chappie, Kara; Geralts, Dayna S.

    2011-01-01

    Efforts to develop more effective depression treatments are limited by assessment methods that rely on patient-reported or clinician judgments of symptom severity. Depression also affects speech. Research suggests several objective voice acoustic measures affected by depression can be obtained reliably over the telephone. Thirty-five physician-referred patients beginning treatment for depression were assessed weekly, using standard depression severity measures, during a six-week observational study. Speech samples were also obtained over the telephone each week using an IVR system to automate data collection. Several voice acoustic measures correlated significantly with depression severity. Patients responding to treatment had significantly greater pitch variability, paused less while speaking, and spoke faster than at baseline. Patients not responding to treatment did not show similar changes. Telephone standardization for obtaining voice data was identified as a critical factor influencing the reliability and quality of speech data. This study replicates and extends previous research with a larger sample of patients assessing clinical change associated with treatment. The feasibility of obtaining voice acoustic measures reflecting depression severity and response to treatment using computer-automated telephone data collection techniques is also established. Insight and guidance for future research needs are also identified. PMID:21253440

  12. Interactive effects of dietary composition and hormonal treatment on reproductive development of cultured female European eel, Anguilla anguilla.

    PubMed

    da Silva, Filipa F G; Støttrup, Josianne G; Kjørsvik, Elin; Tveiten, Helge; Tomkiewicz, Jonna

    2016-08-01

    Farmed female eels were fed two experimental diets with similar proximate composition but different n-3 polyunsaturated fatty acid (PUFA) levels. Both diets had similar levels of arachidonic acid (ARA), while levels of eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA) in one diet were approximately 4.5 and 2.6 times higher compared to the other diet, respectively. After the feeding period, each diet group was divided into two and each half received one of two hormonal treatments using salmon pituitary extract (SPE) for 13 weeks: i) a constant hormone dose of 18.75mg SPE/kg initial body weight (BW) and ii) a variable hormone dosage that increased from 12.5mg SPE/kg initial BW to 25mg SPE/kg initial BW. Results showed a significant interaction between diets and hormonal treatments on gonadosomatic index (GSI), indicating that the effect of broodstock diets on ovarian development depends on both nutritional status and hormonal regime. Females fed with higher levels of n-3 series PUFAs and stimulated with the constant hormonal treatment reached higher GSIs than those receiving the variable hormonal treatment. However, when females were fed lower levels of n-3 series PUFAs there was no difference in the effect of hormonal treatments on GSI. We also found that, independent of hormonal treatment, the diet with higher levels of n-3 series PUFAs led to the most advanced stages of oocyte development, such as germinal vesicle migration. Concentration of sex steroids (E2, T, and 11-KT) in the plasma did not differ between diets and hormonal treatments, but was significantly correlated with ovarian developmental stage. In conclusion, increasing dietary levels of n-3 PUFAs seemed to promote oocyte growth, leading to a more rapid progression of ovarian development in European eel subjected to hormonal treatment.

  13. Interactive effects of dietary composition and hormonal treatment on reproductive development of cultured female European eel, Anguilla anguilla.

    PubMed

    da Silva, Filipa F G; Støttrup, Josianne G; Kjørsvik, Elin; Tveiten, Helge; Tomkiewicz, Jonna

    2016-08-01

    Farmed female eels were fed two experimental diets with similar proximate composition but different n-3 polyunsaturated fatty acid (PUFA) levels. Both diets had similar levels of arachidonic acid (ARA), while levels of eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA) in one diet were approximately 4.5 and 2.6 times higher compared to the other diet, respectively. After the feeding period, each diet group was divided into two and each half received one of two hormonal treatments using salmon pituitary extract (SPE) for 13 weeks: i) a constant hormone dose of 18.75mg SPE/kg initial body weight (BW) and ii) a variable hormone dosage that increased from 12.5mg SPE/kg initial BW to 25mg SPE/kg initial BW. Results showed a significant interaction between diets and hormonal treatments on gonadosomatic index (GSI), indicating that the effect of broodstock diets on ovarian development depends on both nutritional status and hormonal regime. Females fed with higher levels of n-3 series PUFAs and stimulated with the constant hormonal treatment reached higher GSIs than those receiving the variable hormonal treatment. However, when females were fed lower levels of n-3 series PUFAs there was no difference in the effect of hormonal treatments on GSI. We also found that, independent of hormonal treatment, the diet with higher levels of n-3 series PUFAs led to the most advanced stages of oocyte development, such as germinal vesicle migration. Concentration of sex steroids (E2, T, and 11-KT) in the plasma did not differ between diets and hormonal treatments, but was significantly correlated with ovarian developmental stage. In conclusion, increasing dietary levels of n-3 PUFAs seemed to promote oocyte growth, leading to a more rapid progression of ovarian development in European eel subjected to hormonal treatment. PMID:27264530

  14. Learning as Longitudinal Interactional Change: From "Other"-Repair to "Self"-Repair in Physiotherapy Treatment

    ERIC Educational Resources Information Center

    Martin, Cathrin; Sahlstrom, Fritjof

    2010-01-01

    The aims of this article are to address how learning is constituted and can be studied as a phenomenon in interaction and to discuss how teaching and learning are related. Theoretically, the article argues for and discusses constraints and affordances for relating sociocultural understandings of learning as changing participation to "conversation…

  15. The Aptitude-Treatment Interaction Effects on the Learning of Grammar Rules

    ERIC Educational Resources Information Center

    Hwu, Fenfang; Sun, Shuyan

    2012-01-01

    The present study investigates the interaction between two types of explicit instructional approaches, deduction and explicit-induction, and the level of foreign language aptitude in the learning of grammar rules. Results indicate that on the whole the two equally explicit instructional approaches did not differentially affect learning…

  16. Parent-Child Interaction Therapy in a Community Setting: Examining Outcomes, Attrition, and Treatment Setting

    ERIC Educational Resources Information Center

    Lanier, Paul; Kohl, Patrica L.; Benz, Joan; Swinger, Dawn; Moussette, Pam; Drake, Brett

    2011-01-01

    Objectives: The purpose of this study was to evaluate Parent-Child Interaction Therapy (PCIT) deployed in a community setting comparing in-home with the standard office-based intervention. Child behavior, parent stress, parent functioning, and attrition were examined. Methods: Using a quasi-experimental design, standardized measures at three time…

  17. Interaction of retention interval with CS-preexposure and extinction treatments: symmetry with respect to primacy.

    PubMed

    Wheeler, Daniel S; Stout, Steven C; Miller, Ralph R

    2004-08-01

    Imposition of a retention interval between cue-outcome pairings and testing can alleviate the retardation of conditioned responding induced by pretraining exposure to the cue (i.e., the CS-preexposure effect). However, recent studies have reported an enhanced effect of CS-preexposure treatment with longer retention intervals (De la Casa & Lubow, 2000, 2002; Lubow & De la Casa, 2002). In a series of conditioned barpress suppression studies with rats, we examined the effects of imposing a retention interval just prior to testing following either CS-preexposure (cue alone before cue-outcome pairings) or extinction (cue alone after cue-outcome pairings) treatments. Experiment 1 replicated in a different preparation recent reports of CS-preexposure treatment effects increasing with longer retention intervals. Experiment 2 showed that spontaneous recovery of stimulus control of behavior after extinction can be obtained with the same parameters as those used to observe the augmented effect of CS-preexposure treatment. In Experiment 3, both the augmented effect of CS-preexposure treatment and spontaneous recovery from extinction were found when we used, in place of a retention interval, an associative priming manipulation.

  18. Growth of GaAs crystals from the melt in a partially confined configuration

    NASA Technical Reports Server (NTRS)

    Gatos, Harry C.; Lagowski, Jacek

    1988-01-01

    The experimental approach was directed along two main goals: (1) the implementation of an approach to melt growth in a partially confined configuration; and (2) the investigation of point defect interaction and electronic characteristics as related to thermal treatment following solidification and stoichiometry. Significant progress was made along both fronts. Crystal growth of GaAs in triangular ampuls was already carried out successfully and consistent with the model. In fact, pronounced surface tension phenomena which cannot be observed in ordinary confinement system were identified and should premit the assessment of Maragoni effects prior to space processing. Regarding thermal treatment, it was discovered that the rate of cooling from elevated temperatures is primarily responsible for a whole class of defect interactions affecting the electronic characteristics of GaAs and that stoichiometry plays a critical role in the quality of GaAs.

  19. Feasibility study of an interactive multimedia electronic problem solving treatment program for depression: a preliminary uncontrolled trial.

    PubMed

    Berman, Margit I; Buckey, Jay C; Hull, Jay G; Linardatos, Eftihia; Song, Sueyoung L; McLellan, Robert K; Hegel, Mark T

    2014-05-01

    Computer-based depression interventions lacking live therapist support have difficulty engaging users. This study evaluated the usability, acceptability, credibility, therapeutic alliance and efficacy of a stand-alone multimedia, interactive, computer-based Problem Solving Treatment program (ePST™) for depression. The program simulated live treatment from an expert PST therapist, and delivered 6 ePST™ sessions over 9weeks. Twenty-nine participants with moderate-severe symptoms received the intervention; 23 completed a minimally adequate dose of ePST™ (at least 4 sessions). Program usability, acceptability, credibility, and therapeutic alliance were assessed at treatment midpoint and endpoint. Depressive symptoms and health-related functioning were assessed at baseline, treatment midpoint (4weeks), and study endpoint (10weeks). Depression outcomes and therapeutic alliance ratings were also compared to previously published research on live PST and computer-based depression therapy. Participants rated the program as highly usable, acceptable, and credible, and reported a therapeutic alliance with the program comparable to that observed in live therapy. Depressive symptoms improved significantly over time. These findings also provide preliminary evidence that ePST™ may be effective as a depression treatment. Larger clinical trials with diverse samples are indicated.

  20. Feasibility Study of an Interactive Multimedia Electronic Problem Solving Treatment Program for Depression: A Preliminary Uncontrolled Trial

    PubMed Central

    Berman, Margit I.; Jr., Jay C. Buckey; Hull, Jay G.; Linardatos, Eftihia; Song, Sueyoung L.; McLellan, Robert K.; Hegel, Mark T.

    2014-01-01

    Computer-based depression interventions lacking live therapist support have difficulty engaging users. This study evaluated the usability, acceptability, credibility, therapeutic alliance and efficacy of a stand-alone multimedia, interactive, computer-based Problem Solving Treatment program (ePST™) for depression. The program simulated live treatment from an expert PST therapist, and delivered 6 ePST™ sessions over 9 weeks. Twenty-nine participants with moderate-severe symptoms received the intervention; 23 completed a mini mally adequate dose of ePST™ (at least 4 sessions). Program usability, acceptability, credibility, and therapeutic alliance were assessed at treatment midpoint and endpoint. Depressive symptoms and health-related functioning were assessed at baseline, treatment midpoint (4 weeks), and study endpoint (10 weeks). Depression outcomes and therapeutic alliance ratings were also compared to previously published research on live PST and computer-based depression therapy. Participants rated the program as highly usable, acceptable, and credible, and reported a therapeutic alliance with the program comparable to that observed in live therapy. Depressive symptoms improved significantly over time. These findings also provide preliminary evidence that ePST™ may be effective as a depression treatment. Larger clinical trials with diverse samples are indicated. PMID:24680231

  1. Testing treatments interactive (TTi): helping to equip the public to promote better research for better health care.

    PubMed

    Chen, Yaolong; Chalmers, Iain

    2015-05-01

    Testing Treatments is a book written to help everyone understand why testing treatments is so important, why treatment tests have to be fair, and how everyone can help to promote better research for better health care. The book proved to be very popular and its second edition has already been translated into a dozen languages, with more translations in the pipeline. The texts of the original English and all the translations are feely downloadable from Testing Treatments interactive at www.testingtreatments.org. The editors of all the different language websites have established an TTi Editorial Alliance, to share experiences and provide each other with mutual support. The TTi Editorial Alliance seeks to promote a world in which health professionals, patients and the public use reliable research to inform their health decisions. Its missions are (i) To promote a global network, involving members of the public in partnership with professionals, to communicate and discuss basic principles and general knowledge about testing treatments; (ii) to help the public increase critical thinking and skills in accessing, apprehending, appraising and using research evidence; and (iii) to help patients and the public to participate more actively in health research.

  2. Interaction of the surface of ribbons of amorphous soft-magnetic alloys with vapor during isothermal holding upon heat treatment

    NASA Astrophysics Data System (ADS)

    Skulkina, N. A.; Ivanov, O. A.; Pavlova, I. O.; Minina, O. A.

    2015-11-01

    The effect of in-air heat treatment in combination with water vapor on the magnetization distribution and magnetic properties has been investigated based on the example of ribbons of amorphous soft-magnetic alloys Fe77Ni1Si9B13 and Fe81B13Si4C2 with positive magnetostriction. The results of the investigation showed the temperature lag of the dependence of the maximum magnetic permeability and of relative volume of domains with orthogonal magnetization on the isothermal-holding temperature. This effect can be associated with the inhibition of processes of surface crystallization by hydrogen and oxygen atoms introduced into the ribbon surface. Distinctive features of the heat treatment with and without vapor on the magnetization distribution in the ribbon plane that are explained within the theory of directed ordering with allowance for the processes of crystallization at the cooling stage have been found. This demonstrates the importance of the contribution of diffusion processes at this stage of treatment to the formation of the level of magnetic properties. It has been shown that the interaction of the ribbon surface with water vapor is not physical adsorption. Interaction with atmospheric gases is carried out by dispersion forces and exerts an influence on the magnetization distribution in the ribbon plane and maximum magnetic permeability.

  3. Delayed conifer mortality after fuel reduction treatments: Interactive effects of fuel, fire intensity, and bark beetles

    USGS Publications Warehouse

    Youngblood, A.; Grace, J.B.; Mciver, J.D.

    2009-01-01

    Many low-elevation dry forests of the western United States contain more small trees and fewer large trees, more down woody debris, and less diverse and vigorous understory plant communities compared to conditions under historical fire regimes. These altered structural conditions may contribute to increased probability of unnaturally severe wildfires, susceptibility to uncharacteristic insect outbreaks, and drought-related mortality. Broad-scale fuel reduction and restoration treatments are proposed to promote stand development on trajectories toward more sustainable structures. Little research to date, however, has quantified the effects of these treatments on the ecosystem, especially delayed and latent tree mortality resulting directly or indirectly from treatments. In this paper, we explore complex hypotheses relating to the cascade of effects that influence ponderosa pine (Pinus ponderosa) and Douglas-fir (Pseudotsuga menziesii) mortality using structural equation modeling (SEM). We used annual census and plot data through six growing seasons after thinning and four growing seasons after burning from a replicated, operational-scale, completely randomized experiment conducted in northeastern Oregon, USA, as part of the national Fire and Fire Surrogate study. Treatments included thin, burn, thin followed by burn (thin+burn), and control. Burn and thin+burn treatments increased the proportion of dead trees while the proportion of dead trees declined or remained constant in thin and control units, although the density of dead trees was essentially unchanged with treatment. Most of the new mortality (96%) occurred within two years of treatment and was attributed to bark beetles. Bark beetle-caused tree mortality, while low overall, was greatest in thin + burn treatments. SEM results indicate that the probability of mortality of large-diameter ponderosa pine from bark beetles and wood borers was directly related to surface fire severity and bole charring, which in

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

    PubMed

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

    2012-01-01

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

  5. Comprehensive treatment of electromagnetic interactions and three-body spectator equations

    SciTech Connect

    Adam, J. Jr.; Van Orden, J.W.

    2005-03-01

    We present a general derivation of the three-body spectator (Gross) equations and of the corresponding electromagnetic currents. As in a previous paper on two-body systems, the wave equations and currents are derived from those for the Bethe-Salpeter equation with the help of an algebraic method using a concise matrix notation. The three-body interactions and currents introduced by the transition to the spectator approach are isolated and the matrix elements of the e.m. current are presented in detail for a system of three indistinguishable particles, namely, for elastic scattering and for two- and three-body breakup. The general expressions are reduced to the one-boson-exchange approximation to make contact with previous work. The method is general in that it does not rely on introduction of the electromagnetic interaction with the help of the minimal replacement. It would therefore work also for other external fields.

  6. A comprehensive treatment of electromagnetic interactions and the three-body spectator equations

    SciTech Connect

    Jiri Adam; Jay Van Orden

    2004-10-01

    We present a general derivation the three-body spectator (Gross) equations and the corresponding electromagnetic currents. As in previous paper on two-body systems, the wave equations and currents are derived from those for Bethe-Salpeter equation with the help of algebraic method using a concise matrix notation. The three-body interactions and currents introduced by the transition to the spectator approach are isolated and the matrix elements of the e.m. current are presented in detail for system of three indistinguishable particles, namely for elastic scattering and for two and three body break-up. The general expressions are reduced to the one-boson-exchange approximation to make contact with previous work. The method is general in that it does not rely on introduction of the electromagnetic interaction with the help of the minimal replacement. It would therefore work also for other external fields.

  7. Theoretical treatment of the interaction between two-level atoms and periodic waveguides.

    PubMed

    Zang, Xiaorun; Lalanne, Philippe

    2015-08-15

    Light transport in periodic waveguides coupled to two-level atoms is investigated theoretically. By using optical Bloch equations and a photonic modal formalism, we derive a convenient semi-analytical expression for calculating the scattering matrix of single atoms trapped in periodic waveguides. The expression that holds for both photonic and plasmonic waveguides represents a basic building block toward the study of collective effects arising from photon-mediated multi-atom interactions in periodic waveguides. PMID:26274681

  8. Evolutionary dynamics of populations with conflicting interactions: Classification and analytical treatment considering asymmetry and power

    NASA Astrophysics Data System (ADS)

    Helbing, Dirk; Johansson, Anders

    2010-01-01

    Evolutionary game theory has been successfully used to investigate the dynamics of systems, in which many entities have competitive interactions. From a physics point of view, it is interesting to study conditions under which a coordination or cooperation of interacting entities will occur, be it spins, particles, bacteria, animals, or humans. Here, we analyze the case, where the entities are heterogeneous, particularly the case of two populations with conflicting interactions and two possible states. For such systems, explicit mathematical formulas will be determined for the stationary solutions and the associated eigenvalues, which determine their stability. In this way, four different types of system dynamics can be classified and the various kinds of phase transitions between them will be discussed. While these results are interesting from a physics point of view, they are also relevant for social, economic, and biological systems, as they allow one to understand conditions for (1) the breakdown of cooperation, (2) the coexistence of different behaviors (“subcultures”), (3) the evolution of commonly shared behaviors (“norms”), and (4) the occurrence of polarization or conflict. We point out that norms have a similar function in social systems that forces have in physics.

  9. Therapeutic Treatment of Early Disturbances in the Mother-Child Interaction.

    ERIC Educational Resources Information Center

    Broden, Margareta Berg

    A theory of normal mother-infant relationship based on Margaret Mahler's theories is the basis of a treatment program for disturbed mother/infant relationships. This theory includes the concept of symbiosis which for the child is an undifferentiated condition, a fusion with the mother where the two have a common outward border, thereby protecting…

  10. A New WRF-Chem Treatment for Studying Regional Scale Impacts of Cloud-Aerosol Interactions in Parameterized Cumuli

    SciTech Connect

    Berg, Larry K.; Shrivastava, ManishKumar B.; Easter, Richard C.; Fast, Jerome D.; Chapman, Elaine G.; Liu, Ying

    2015-01-01

    A new treatment of cloud-aerosol interactions within parameterized shallow and deep convection has been implemented in WRF-Chem that can be used to better understand the aerosol lifecycle over regional to synoptic scales. The modifications to the model to represent cloud-aerosol interactions include treatment of the cloud dropletnumber mixing ratio; key cloud microphysical and macrophysical parameters (including the updraft fractional area, updraft and downdraft mass fluxes, and entrainment) averaged over the population of shallow clouds, or a single deep convective cloud; and vertical transport, activation/resuspension, aqueous chemistry, and wet removal of aerosol and trace gases in warm clouds. Thesechanges have been implemented in both the WRF-Chem chemistry packages as well as the Kain-Fritsch cumulus parameterization that has been modified to better represent shallow convective clouds. Preliminary testing of the modified WRF-Chem has been completed using observations from the Cumulus Humilis Aerosol Processing Study (CHAPS) as well as a high-resolution simulation that does not include parameterized convection. The simulation results are used to investigate the impact of cloud-aerosol interactions on the regional scale transport of black carbon (BC), organic aerosol (OA), and sulfate aerosol. Based on the simulations presented here, changes in the column integrated BC can be as large as -50% when cloud-aerosol interactions are considered (due largely to wet removal), or as large as +35% for sulfate in non-precipitating conditions due to the sulfate production in the parameterized clouds. The modifications to WRF-Chem version 3.2.1 are found to account for changes in the cloud drop number concentration (CDNC) and changes in the chemical composition of cloud-drop residuals in a way that is consistent with observations collected during CHAPS. Efforts are currently underway to port the changes described here to WRF-Chem version 3.5, and it is anticipated that they

  11. Process configuration role in anaerobic biotransformations

    SciTech Connect

    Speece, R.E.

    1998-07-01

    Defining the environmental conditions which would enable anaerobic processes to consistently produce effluents containing only non-detectable concentrations of degradable organics would remove one of the main drawbacks to wider application of this important treatment technology. Recently specific metabolic intermediates formed in the anaerobic biotransformation of complex organics have been found to enhance or curtail process performance. Using acrylate and acrolein as representative hazardous chemicals, modifications in staging and reactor operation procedures have been observed in the author's laboratory to profoundly impact the rate and completeness of the biotransformation process. Specific metabolic intermediates formed in the biotransformation of complex substrates to a large extent will control a given process performance and process configuration greatly impacts the metabolic pathway, thus impacting the intermediates formed as well. There is a growing body of literature to indicate that process performance in anaerobic biotransformation is greatly impacted by reactor configuration. There is also some evidence that metabolic precursors impact the subsequent efficiency of conversion of volatile fatty acids (VFA) ultimately to CH{sub 4}. But although profound differences in the performance of anaerobic biotransformation are reported for various process configurations, there are no published criteria to guide the rational design of stages/phased processes. Clarification of the relative merits of single stage, two stage, two phase, granules and biofilms as well as CSTR and plug flow modes in the biotransformation of hazardous pollutants would be foundational for future research and development.

  12. STABILITY OF THE OUTER PLANETS IN MULTIRESONANT CONFIGURATIONS WITH A SELF-GRAVITATING PLANETESIMAL DISK

    SciTech Connect

    Reyes-Ruiz, M.; Aceves, H.; Chavez, C. E.

    2015-05-10

    We study the effect of a massive planetesimal disk on the dynamical stability of the outer planets in a system representing the early solar system assuming, as has been suggested recently, that these planets were initially locked in a compact and multiresonant configuration as a result of gas-driven migration in a protoplanetary disk. The planetesimal disk is represented by an ensemble of 2000 lunar mass bodies for which the gravitational interaction is calculated self-consistently using the Mercury6.5 code. Several initial multiresonant configurations and planetesimal disk models are considered. Under such conditions a strong dynamical instability, manifested as a rapid giant planet migration and planetesimal disk dispersal, develops on a timescale of less than 40 Myr in most cases. Dynamical disk heating due to the gravitational interactions among planetesimals leads to more frequent interactions between the planetesimals and the ice giants, in comparison to models in which planetesimal–planetesimal interactions are neglected. The number of particles used to represent the planetesimal disk has implications for our results, and although our studies represent the first self-consistent calculations of unstable planetesimal-driven migration, our results point toward the need for using more realistic treatments of the planetesimal disk. Finally, in the framework of our model, we discuss the possible implications of our results on the early evolution of the solar system.

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

    NASA Technical Reports Server (NTRS)

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

    1979-01-01

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

  14. Emotional Intolerance and Core Features of Anorexia Nervosa: A Dynamic Interaction during Inpatient Treatment? Results from a Longitudinal Diary Study

    PubMed Central

    Stroe-Kunold, Esther; Friederich, Hans-Christoph; Stadnitski, Tatjana; Wesche, Daniela; Herzog, Wolfgang; Schwab, Michael; Wild, Beate

    2016-01-01

    Objective The role of emotion dysregulation with regard to the psychopathology of anorexia nervosa (AN) is increasingly discussed. It is both assumed that AN symptoms have an impact on difficulties in tolerating aversive emotions and that—conversely—emotion dysregulation influences AN. To date, such conclusions are drawn on the basis of cross-sectional data not allowing for inferences on the temporal dynamics. The current study investigates the longitudinal interaction between emotional intolerance and core AN symptoms over the course of inpatient treatment by comparing patients with high (BMI<15 kg/m2) vs. low symptom severity (HSS vs. LSS). Method The study adopted a longitudinal, process-oriented design with N = 16 analysed electronic diaries. Throughout the course of their inpatient treatment, the patients answered questions daily about emotional intolerance and their AN-specific cognitions and behaviours. The temporal dynamics between emotional intolerance and these variables were analysed using a multivariate time series approach. Results The time series of the processes under investigation adequately reflected the individual treatment courses. The majority of significant linear time trends was found for HSS patients. Most importantly, analysis revealed significant temporal interactions between emotional intolerance and AN symptoms in almost 70% of HSS patients. Thereby, up to 37% of variance in eating restraint and up to 23% in weight concern could be attributed to changes in emotional intolerance. Conclusions The findings support the notion that intolerable unpleasant emotions in severely affected AN patients influence their psychopathology. Additionally, time series analysis outlined the inter-individual heterogeneity of psychosomatic treatment courses of AN patients. PMID:27191959

  15. Configurable silicon photonic crystal waveguides

    NASA Astrophysics Data System (ADS)

    Prorok, Stefan; Petrov, Alexander; Eich, Manfred; Luo, Jingdong; Jen, Alex K.-Y.

    2013-12-01

    In this Letter, we demonstrate that the mode cut off of a photonic crystal waveguide can be trimmed with high accuracy by electron beam bleaching of a chromophore doped polymer cladding. Using this method, configurable waveguides are realized, which allow for spatially resolved changes of the photonic crystal's effective lattice constant as small as 7.6 pm. We show three different examples how to take advantage of configurable photonic crystal waveguides: Shifting of the complete transmission spectrum, definition of cavities with high quality factor, and tuning of existing cavities.

  16. Configuration of the Jovian magnetosphere

    NASA Technical Reports Server (NTRS)

    Hill, T. W.; Dessler, A. J.; Michel, F. C.

    1974-01-01

    A model is presented in which the Jovian magnetosphere is severely inflated by the centrifugal stress of partially corotating plasma streaming out along field lines from the ionosphere. The model is consistent with observations reported from the Pioneer 10 encounter, including the disk-like field configuration, the diurnal modulation of trapped-particle fluxes, and the inferred departure from rigid corotation in the outer magnetosphere. The field configuration is closed on the dayside, but on the nightside the plasma can force the magnetic field open to form a planetary wind flowing in the antisolar direction.

  17. Configurable silicon photonic crystal waveguides

    SciTech Connect

    Prorok, Stefan; Petrov, Alexander; Eich, Manfred; Luo, Jingdong; Jen, Alex K.-Y.

    2013-12-23

    In this Letter, we demonstrate that the mode cut off of a photonic crystal waveguide can be trimmed with high accuracy by electron beam bleaching of a chromophore doped polymer cladding. Using this method, configurable waveguides are realized, which allow for spatially resolved changes of the photonic crystal's effective lattice constant as small as 7.6 pm. We show three different examples how to take advantage of configurable photonic crystal waveguides: Shifting of the complete transmission spectrum, definition of cavities with high quality factor, and tuning of existing cavities.

  18. Advances in helical stent design and fabrication thermal treatment and structural interaction studies of the simulated plaque-laden artery

    NASA Astrophysics Data System (ADS)

    Welch, Tre Raymond

    Advancements in processing biomaterials have lead to the development of bioresorbable PLLA drug-loaded stents with different geometric configurations. To further advance the technology, systematic studies have been carried out. This dissertation consists of five specific aims: (1) To characterize the effects of thermal annealing on the mechanical characteristics of PLLA helical stent, (2) To characterize the mechanical characteristics of a PLLA double helix stent, (3) To characterize the physical and chemical properties of PLLA films impregnated with niacin and curcumin, (4) To characterize the mechanical interaction of expanded stent and vascular wall with both model simulation and experimental studies using PDMS phantom arteries, (5) To simulate the stent-plaque-artery interactions using computer models. Results and their significances in bioresorbable PLLA drug-loaded stents technology as well as clinical prospects will be presented. For Aim1, thermal annealing is shown to improve mechanical characteristics of the helical stent, including pressure-diameter response curves, incremental stiffness, and collapse pressure. Differential scanning calorimetric analysis of stent fiber reveals that thermal annealing contribute to increased percent crystallinity, thus enhanced mechanical characteristics of the stent. For Aim 2, the new double helix design was shown to leads to improved mechanical characteristics of stent, including pressure-diameter response curves, incremental stiffness, and collapse pressure. Further, it was found to lead to an increased percent crystallinity and reduced degradation rate. For Aim 3, the changes in mechanical properties, crystallinity in PLLA polymer loaded with curcumin, or niacin, or both from that of control are clearly delineated. Results from Aim 4 shed lights on the mechanical disturbance in the vicinity of deployed stent and vascular wall as well as the abnormal shear stresses on the vascular endothelium. Their implications in

  19. An Efficient Low Storage and Memory Treatment of Gridded Interaction Fields for Simulations of Macromolecular Association.

    PubMed

    Ozboyaci, Musa; Martinez, Michael; Wade, Rebecca C

    2016-09-13

    Computer simulations of molecular systems often make use of regular rectangular grids with equidistant spacing to store information on their molecular interaction fields, e.g., electrostatic potential. These grids provide an easy way to store the data as they do not require any particular specification of the structure of the data. However, such grids may easily become large, and the storage and memory demands may become so high that calculations become infeasible. To overcome this problem, we show here how the data structure DT-Grid can be adapted and applied to efficiently represent macromolecular interaction grids by exploiting the nonuniformity of information on the grid; at the same time, this data structure ensures fast random data access. We demonstrate use of the DT-Grid data structure for potential of mean force and Brownian dynamics simulations of protein-surface binding and macromolecular association with the SDA software. We further demonstrate that the DT-Grid structure enables systems of large size, such as a viral capsid, and high resolution grids to be handled that are beyond current computational feasibility. PMID:27463233

  20. Antenna configurations provide polarization diversity

    NASA Technical Reports Server (NTRS)

    Schumacher, C. N.

    1966-01-01

    Compact back-to-back trapezoidal tooth log-periodic /TTLP/ antenna with frequency-independent characteristics is formed by reducing the angle between the two elements of a basic TTLP to zero. The back-to-back antenna, arranged in various configurations, provides monopulse operations in one or two planes and in various polarizations.

  1. Configural Processing and Face Viewpoint

    ERIC Educational Resources Information Center

    McKone, Elinor

    2008-01-01

    Configural/holistic processing, a key property of face recognition, has previously been examined only for front views of faces. Here, 6 experiments tested front (0 degree), three-quarter (45 degree), and profile views (90 degree), using composite and peripheral inversion tasks. Results showed an overall disadvantage in identifying profiles. This…

  2. A Communication Configuration of AIDS.

    ERIC Educational Resources Information Center

    Hughey, Jim D.

    A study focused on the way that image, knowledge, behavioral intent, and communicative responsiveness are configured for Acquired Immunodeficiency Syndrome (AIDS). The classic model of the adoption process expects that knowledge about a subject will lead to a favorable evaluation of it, which in turn will lead to a decision to act. But the…

  3. NCCDS configuration management process improvement

    NASA Technical Reports Server (NTRS)

    Shay, Kathy

    1993-01-01

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

  4. Inversion and Configuration of Faces.

    ERIC Educational Resources Information Center

    Bartlett, James C.; Searcy, Jean

    1993-01-01

    The Thatcher illusion, in which the inverted mouth and eyes of a face appear grotesque when upright, but not when the whole configuration is inverted, was studied in 3 experiments involving 89 undergraduates. Results suggest that the illusion represents a disruption of encoding of holistic information when faces are inverted. (SLD)

  5. Configuration Aerodynamics: Past - Present - Future

    NASA Technical Reports Server (NTRS)

    Wood, Richard M.; Agrawal, Shreekant; Bencze, Daniel P.; Kulfan, Robert M.; Wilson, Douglas L.

    1999-01-01

    The Configuration Aerodynamics (CA) element of the High Speed Research (HSR) program is managed by a joint NASA and Industry team, referred to as the Technology Integration Development (ITD) team. This team is responsible for the development of a broad range of technologies for improved aerodynamic performance and stability and control characteristics at subsonic to supersonic flight conditions. These objectives are pursued through the aggressive use of advanced experimental test techniques and state of the art computational methods. As the HSR program matures and transitions into the next phase the objectives of the Configuration Aerodynamics ITD are being refined to address the drag reduction needs and stability and control requirements of High Speed Civil Transport (HSCT) aircraft. In addition, the experimental and computational tools are being refined and improved to meet these challenges. The presentation will review the work performed within the Configuration Aerodynamics element in 1994 and 1995 and then discuss the plans for the 1996-1998 time period. The final portion of the presentation will review several observations of the HSR program and the design activity within Configuration Aerodynamics.

  6. Health Literacy Impact on Patient-Provider Interactions Involving the Treatment of Dental Problems

    PubMed Central

    Cohen, Leonard A.; Bonito, Arthur J.; Eicheldinger, Celia; Manski, Richard J.; Edwards, Robert R.; Khanna, Niharika

    2012-01-01

    Health literacy-related problems can interfere with effective doctor-patient communication and effective patient care. This study examined several health literacy-related markers for patients seeking treatment in hospital emergency departments and physician and dentist offices for dental problems and injuries. Participants consisted of low-income white, black, and Hispanic adults who had experienced a dental problem or injury during the previous twelve months and who visited a hospital emergency department, physician, or dentist for treatment. A stratified random sample of Maryland households participated in a cross-sectional telephone survey. Interviews were completed with 94.8 percent of 423 eligible individuals. Multivariable logistic regression analyses were performed. Only 10.0 percent of the respondents expressed a difficulty understanding what they were told by the health provider, while 4.9 percent expressed a difficulty understanding the dental or medical forms they were asked to complete and 6.9 percent reported that they had difficulty getting the health provider to understand their dental problem or injury. Logistic regression analysis found that males and Hispanics were significantly (p<0.05) more likely to experience health literacy-related problems. In general, respondents did not express health literacy-related problems. Additional research is needed to identify health literacy-related barriers to effective patient-provider communication. PMID:21890851

  7. Drug Interaction and Serotonin Toxicity with Opioid Use: Another Reason to Avoid Opioids in Headache and Migraine Treatment.

    PubMed

    Ansari, Hossein; Kouti, Leila

    2016-08-01

    Treatment of headache, specifically migraine attacks, has always been a challenging subject, especially for neurologist and pain specialists. Triptans are generally underutilized, despite being the gold standard abortive medication for migraine attacks. On the other hand, opioid analgesics are overused as a treatment for headache. One reason for this could be physician unfamiliarity with drug interactions between opioids and other medications, especially the possibility of serotonin toxicity. The general awareness of potential serotonin toxicity with using opioid analgesics is low. In this review, we will conduct a theoretic and evidence-based review of the potential for developing serotonin syndrome in patients who are using opioids analgesics, especially in combination with antidepressants, a common co-prescribed combination. We also review the current diagnostic criteria for serotonin syndrome and identify possible shortcomings of those criteria. Our aim is to increase the awareness of health care providers about potential drug interaction of opioid analgesics with other classes of medication. We place particular emphasis on tramadol since this drug is one of the most commonly used opioid analgesics for headache. The potential for developing serotonin syndrome is relatively high in the patients who are using opioid for pain control. The use of opioids in migraine headache is already discouraged due to the high risk of medication overuse headache and also an increase in headache-related disability (Katsarava et al. Neurology 62:788-790, 2004; Bigal and Lipton. Neurology 71:1821-8, 2008; Casucci and Cevoli. Neurol Sci. 34 Suppl 1:S125-8, 2013). This is another reason that physicians and health care providers should avoid using this class of medication for pain, specifically headache and migraine treatment. PMID:27457368

  8. Assessment of a sponge layer as a non-reflective boundary treatment with highly accurate gust–airfoil interaction results

    NASA Astrophysics Data System (ADS)

    Crivellini, A.

    2016-02-01

    This paper deals with the numerical performance of a sponge layer as a non-reflective boundary condition. This technique is well known and widely adopted, but only recently have the reasons for a sponge failure been recognised, in analysis by Mani. For multidimensional problems, the ineffectiveness of the method is due to the self-reflections of the sponge occurring when it interacts with an oblique acoustic wave. Based on his theoretical investigations, Mani gives some useful guidelines for implementing effective sponge layers. However, in our opinion, some practical indications are still missing from the current literature. Here, an extensive numerical study of the performance of this technique is presented. Moreover, we analyse a reduced sponge implementation characterised by undamped partial differential equations for the velocity components. The main aim of this paper relies on the determination of the minimal width of the layer, as well as of the corresponding strength, required to obtain a reflection error of no more than a few per cent of that observed when solving the same problem on the same grid, but without employing the sponge layer term. For this purpose, a test case of computational aeroacoustics, the single airfoil gust response problem, has been addressed in several configurations. As a direct consequence of our investigation, we present a well documented and highly validated reference solution for the far-field acoustic intensity, a result that is not well established in the literature. Lastly, the proof of the accuracy of an algorithm for coupling sub-domains solved by the linear and non-liner Euler governing equations is given. This result is here exploited to adopt a linear-based sponge layer even in a non-linear computation.

  9. Assessment of a sponge layer as a non-reflective boundary treatment with highly accurate gust-airfoil interaction results

    NASA Astrophysics Data System (ADS)

    Crivellini, A.

    2016-02-01

    This paper deals with the numerical performance of a sponge layer as a non-reflective boundary condition. This technique is well known and widely adopted, but only recently have the reasons for a sponge failure been recognised, in analysis by Mani. For multidimensional problems, the ineffectiveness of the method is due to the self-reflections of the sponge occurring when it interacts with an oblique acoustic wave. Based on his theoretical investigations, Mani gives some useful guidelines for implementing effective sponge layers. However, in our opinion, some practical indications are still missing from the current literature. Here, an extensive numerical study of the performance of this technique is presented. Moreover, we analyse a reduced sponge implementation characterised by undamped partial differential equations for the velocity components. The main aim of this paper relies on the determination of the minimal width of the layer, as well as of the corresponding strength, required to obtain a reflection error of no more than a few per cent of that observed when solving the same problem on the same grid, but without employing the sponge layer term. For this purpose, a test case of computational aeroacoustics, the single airfoil gust response problem, has been addressed in several configurations. As a direct consequence of our investigation, we present a well documented and highly validated reference solution for the far-field acoustic intensity, a result that is not well established in the literature. Lastly, the proof of the accuracy of an algorithm for coupling sub-domains solved by the linear and non-liner Euler governing equations is given. This result is here exploited to adopt a linear-based sponge layer even in a non-linear computation.

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

    NASA Technical Reports Server (NTRS)

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

    1983-01-01

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

  11. St. John's wort treatment in women bears risks beyond pharmacokinetic drug interactions.

    PubMed

    Hohmann, Nicolas; Maus, Anna; Carls, Alexandra; Haefeli, Walter E; Mikus, Gerd

    2016-04-01

    We analyzed adverse events in a clinical phase I trial to assess dose-dependent metabolic effects of St. John's wort co-administered with rifampicin in 12 healthy volunteers. Within 3-6 days after increasing the St. John's wort dose from 300 to 600 mg TID, five of six female participants developed ambient temperature-dependent allodynia and paresthesia in sun-exposed areas (back of the hands and perioral and nasal area). Aggravation of symptoms resulted in persistence of paresthesia and phototoxic erythrodermia. None of the male participants showed any of these effects. Gender, duration of treatment, dose, and solar exposure seem to be extrinsic and host factors facilitating St. John's wort-induced neuropathy. The risk to develop this adverse effect is almost exclusively present in women.

  12. Casimir energies of self-similar plate configurations

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

  13. Investigation of herb-drug interactions with ginkgo biloba in women receiving hormonal treatment for early breast cancer.

    PubMed

    Vardy, Janette; Dhillon, Haryana M; Clarke, Stephen J; Olesen, Inger; Leslie, Felicity; Warby, Anne; Beith, Jane; Sullivan, Anne; Hamilton, Anne; Beale, Philip; Rittau, Anneliese; McLachlan, Andrew J

    2013-12-01

    Women receiving treatment for breast cancer commonly ingest herbal medicines. Little is known about the potential for herb-drug interactions in this population. The aim of this study is to investigate the effect of ginkgo biloba co-administration on the pharmacokinetics of tamoxifen, anastrozole and letrozole. This was a prospective open-label cross-over study in 60 women with early stage breast cancer taking either tamoxifen, anastrozole or letrozole (n=20/group). Participants received ginkgo biloba (EGb 761) for 3 weeks (120 mg twice daily). Trough concentrations of drugs were measured before and after ginkgo biloba treatment using LC-MS/MS. Toxicities were graded according to National Cancer Institute Common Terminology Criteria for Adverse Events. Trough concentrations before and after treatment with ginkgo biloba were not significantly different for tamoxifen (93.5 ± 29.0, 86.5 ± 25.3 ng/mL; p=0.16), letrozole (91.1 ± 50.4, 89.6 ± 52.14 ng/mL; p=0.60) or anastrozole (29.1 ± 8.6, 29.1 ± 7.6 ng/mL; p=0.97). Ginkgo biloba was well tolerated, with no difference in toxicity during ginkgo biloba. Co-administration of ginkgo biloba does not significantly affect the pharmacokinetics of tamoxifen, anastrozole or letrozole. There was no difference in the toxicity profile of hormone therapy with ginkgo biloba use in women with early stage breast cancer.

  14. Interaction of the surfaces of ribbons of amorphous magnetically soft alloys with vapor at various stages of heat treatment

    NASA Astrophysics Data System (ADS)

    Skulkina, N. A.; Ivanov, O. A.; Pavlova, I. O.; Minina, O. A.

    2015-10-01

    The effect of heat treatment in air atmosphere combined with water vapor on the distribution of magnetization and on magnetic characteristics has been studied based on the example of a rapidly quenched amorphous magnetically soft Fe77Ni1Si9B13 alloy, which possesses a positive saturation magnetostriction. The interaction of the surface of a ribbon made of the alloy with vapor was implemented at various stages of heat treatment, such as heating, cooling, and isothermal holding. The results of the study have confirmed an important contribution of the stresses induced by hydrogen and oxygen atoms, which are incorporated into the surface of the ribbon, to the formation of the magnetic characteristics of the alloy. The heat treatment of the surface of the ribbon with vapor at various stages together with varying rate of cooling substantially enhance the maximum magnetic permeability at an optimum duration of isothermal holding. This is primarily due to a decrease in the relative volume of orthogonal-magnetization domains because of an additional rise in predominantly plane tensile stresses induced by hydrogen and oxygen atoms which are incorporated into the surface of the ribbon.

  15. Cavity QED treatment of interactions between a metal nanoparticle and a dipole emitter

    SciTech Connect

    Waks, Edo; Sridharan, Deepak

    2010-10-15

    We derive a full quantum optical model of interactions between a dipole and a metal nanoparticle. The electromagnetic field of the nanoparticle is quantized from the time-harmonic solution to the wave equation. We derive an analytical expression for the dipole-field coupling strength and the Purcell factor. The semiclassical theory, derived from the Maxwell-Bloch equations, is compared to the full quantum calculations based on numerical solution of the master equation. The metal nanoparticle-dipole system is found to be in an interesting regime of cavity quantum electrodynamics where dipole decay is dominated by dephasing, but the dipole-field coupling strength is still strong enough to achieve large cooperativity. In the presence of large dephasing, we show that simple semiclassical theory fails to predict the correct scattered field spectrum even in the weak-field limit. We reconcile this discrepancy by applying the random-phase-jump approach to the cavity photon number instead of the dipole operator. We also investigate the quantum fluctuations of the scattered field and show that they are significantly dependent on the dephasing rate.

  16. Interaction of nutrition and binge ethanol treatment on brain damage and withdrawal.

    PubMed

    Crews, F T; Braun, C J; Ali, R; Knapp, D J

    2001-01-01

    To determine if nutrition plays a role in ethanol withdrawal and alcohol-induced brain damage, the effects of a 4-day ethanol binge treatment using ethanol in a nutritionally complete liquid diet compared to ethanol mixed with water were studied. The nutritionally complete diet group (ETOH-diet) received a complete diet of sugars, proteins and fats with vitamins and minerals with approximately 53% of calories from ethanol while the nutritionally deprived group (ETOH-H2O) received 100% of calories from ethanol. No difference in withdrawal behavior was found between the ETOH-diet and ETOH-H2O groups during the 72-hour period studied. In addition, no difference was seen for serum levels of magnesium and zinc taken at last dose or following 72 h of withdrawal. Serum alanine aminotransferase (ALT) and ammonia were increased in both groups with ETOH-diet showing a greater increase in ALT than ETOH-H2O. Both groups showed damage in the olfactory bulb, perirhinal, agranular insular, piriform and lateral entorhinal cortical areas as well as hippocampal dentate gyrus and CA-3. Interestingly, the ETOH-diet group displayed more damage at last dose in the posterior dentate and CA-3 of hippocampus than did the ETOH-H2O group. This study suggests that nutritional components and total caloric intake do not effect behavior during ethanol withdrawal and that a nutritionally complete diet may increase ethanol-induced brain damage.

  17. Efficacy and Interaction of Antioxidant Supplements as Adjuvant Therapy in Cancer Treatment: A Systematic Review.

    PubMed

    Yasueda, Asuka; Urushima, Hayato; Ito, Toshinori

    2016-03-01

    Oxidative stress is a key component in carcinogenesis. Although radiation produces reactive oxygen species, some anticancer agents such as alkylating agents, platinum and antitumor antibiotics exert cytotoxicity by generating free radicals. Nonenzymatic exogenous antioxidants such as vitamins, minerals, and polyphenols can quench ROS activity. However, whether antioxidants alter antitumor effects during radiotherapy and some types of chemotherapy remains unclear. In the present study, we reviewed antioxidants as an adjuvant therapy for cancer patients during chemotherapy or radiotherapy. Electronic literature searches were performed to select all randomized controlled clinical trials (RCTs) in which antioxidants were administered to cancer patients along with chemotherapy or radiotherapy. Articles or abstracts written in English were included. In total, 399 reports received primary screening. Duplicated articles and those meeting the exclusion criteria (not RCT, not human, and no oral administration) were excluded. Finally, 49 reports matching the inclusion criteria were included. It was difficult to determine whether antioxidants affect treatment outcomes or whether antioxidants ameliorate adverse effects induced by chemotherapy and radiotherapy. It is desirable to use an evidence-based method to select supplements best suited to cancer patients. Although there are many opinions about risks or benefits of antioxidant supplementation, we could mostly conclude that the harm caused by antioxidant supplementation remains unclear for patients during cancer therapy, except for smokers undergoing radiotherapy. PMID:26503419

  18. Generalized Ellipsometry in Unusual Configurations

    SciTech Connect

    Jellison Jr, Gerald Earle; Holcomb, David Eugene; Hunn, John D; Rouleau, Christopher M; Wright, Gomez W

    2006-01-01

    Most ellipsometry experiments are performed by shining polarized light onto a sample at a large angle of incidence, and the results are interpreted in terms of thin film thicknesses and isotropic optical functions of the film or substrate. However, it is possible to alter the geometrical arrangement, either by observing the sample in transmission or at normal-incidence reflection. In both cases, the experiment is fundamentally the same, but the interpretation of the results is considerably different. Both configurations can be used in conjunction with microscope optics, allowing for images to be made of the sample. The results of three examples of these different configurations using the two-modulator generalized ellipsometer (2-MGE) are reported: (1) spectroscopic birefringence measurements of ZnO, (2) electric field-induced birefringence (Pockels effect) in GaAs, and (3) normal-incidence reflection anisotropy of highly oriented pyrolytic graphite (HOPG).

  19. Solar disk sextant optical configuration

    NASA Technical Reports Server (NTRS)

    Chiu, H.-Y.; Maier, E.; Schatten, K. H.; Sofia, S.

    1984-01-01

    In this paper the performance of a plausible configuration for the solar disk sextant, an instrument to be used to monitor the solar diameter, is evaluated. Overall system requirements are evaluated, and tolerable uncertainties are obtained. It is concluded that by using a beam splitting wedge, a folded optics design can be used to measure the solar diameter to an accuracy of 10 to the -6th, despite the greater aberrations present in such optical systems.

  20. Interaction between temperature and ammonia in mesophilic digesters for animal waste treatment.

    PubMed

    Garcia, Marcelo L; Angenent, Largus T

    2009-05-01

    Four anaerobic sequencing batch reactors (ASBRs) were operated during a period of 988 days to evaluate the effect of temperature, ammonia, and their interconnectivity on the methane yield of anaerobic processes for animal waste treatment. During period 1 (day 0-378), the methane yield was 0.31 L CH(4)/g volatile solids (VS) for all digesters (with no statistical differences among them) at a temperature and total ammonium-N levels of 25 degrees C and approximately 1200 mg NH(4)(+)-N/L, respectively. During period 2 (day 379-745), the methane yield at 25 degrees C decreased by 45% when total ammonium-N and ammonia-N were increased in two of the four ASBRs to levels >4000 mg NH(4)(+)-N/L and >80 mg NH(3)-N/L, respectively. During period 3 (day 746-988), this relative inhibition was reduced from 45% to 13% compared to the low-ammonia control reactors when the operating temperature was increased from 25 degrees C to 35 degrees C (while the free ammonia levels increased from approximately 100 to approximately 250 mg NH(3)-N/L). The 10 degrees C increase in temperature doubled the rate constant for methanogenesis, which overwhelmed the elevated toxicity effects caused by the increasing concentration of free ammonia. Thus, the farmer/operator may alleviate ammonia toxicity by increasing the operating temperature within the mesophilic range. We extrapolated our data to correlate temperature, ammonia, and methane yield and to hypothesize that the difference between high- and low-ammonia reactors is negligible at the optimum mesophilic temperature of 38 degrees C.

  1. An efficient algorithm for the density-functional theory treatment of dispersion interactions

    NASA Astrophysics Data System (ADS)

    Gräfenstein, Jürgen; Cremer, Dieter

    2009-03-01

    The quasi-self-consistent-field dispersion-corrected density-functional theory formalism (QSCF-DC-DFT) is developed and presented as an efficient and reliable scheme for the DFT treatment of van der Waals dispersion complexes, including full geometry optimizations and frequency calculations with analytical energy derivatives in a routine way. For this purpose, the long-range-corrected Perdew-Burke-Ernzerhof exchange functional and the one-parameter progressive correlation functional of Hirao and co-workers are combined with the Andersson-Langreth-Lundqvist (ALL) long-range correlation functional. The time-consuming self-consistent incorporation of the ALL term in the DFT iterations needed for the calculation of forces and force constants is avoided by an a posteriori evaluation of the ALL term and its gradient based on an effective partitioning of the coordinate space into global and intramonomer coordinates. QSCF-DC-DFT is substantially faster than SCF-DC-DFT would be. QSCF-DC-DFT is used to explore the potential energy surface (PES) of the benzene dimer. The results for the binding energies and intermolecular distances agree well with coupled-cluster calculations at the complete basis-set limit. We identify 16 stationary points on the PES, which underlines the usefulness of analytical energy gradients for the investigation of the PES. Furthermore, the inclusion of analytically calculated zero point energies reveals that large-amplitude vibrations connect the eight most stable benzene dimer forms and make it difficult to identify a dominating complex form. The tilted T structure and the parallel-displaced sandwich form have the same D0 value of 2.40 kcal/mol, which agrees perfectly with the experimental value of 2.40±0.40 kcal/mol.

  2. Effects Influencing Plutonium-Absorber Interactions and Distributions in Routine and Upset Waste Treatment Plant Operations

    SciTech Connect

    Delegard, Calvin H.; Sinkov, Sergey I.; Fiskum, Sandra K.

    2015-05-01

    This report is the third in a series of analyses written in support of a plan to revise the Hanford Waste Treatment and Immobilization Plant (WTP) Preliminary Criticality Safety Evaluation Report (CSER) that is being implemented at the request of the U.S. Department of Energy (DOE) Criticality Safety Group. A report on the chemical disposition of plutonium in Hanford tank wastes was prepared as Phase 1 of this plan (Delegard and Jones 2015). Phase 2 is the provision of a chemistry report to describe the potential impacts on criticality safety of waste processing operations within the WTP (Freer 2014). In accordance with the request from the Environmental and Nuclear Safety Department of the WTP (Miles and Losey 2012), the Phase 2 report assessed the potential for WTP process conditions within and outside the range of normal control parameters to change the ratio of fissile material to neutron-absorbing material in the waste as it is processed with an eye towards potential implications for criticality safety. The Phase 2 study also considered the implications should WTP processes take place within the credible range of chemistry upset conditions. In the present Phase 3 report, the 28 phenomena described in the Phase 2 report were considered with respect to the disposition of plutonium and various absorber elements. The phenomena identified in the Phase 2 report are evaluated in light of the Phase 1 report and other resources to determine the impacts these phenomena might have to alter the plutonium/absorber dispositions and ratios. The outcomes of the Phase 3 evaluations then can be used to inform subsequent engineering decisions and provide reasonable paths forward to mitigate or overcome real or potential criticality concern in plant operations.

  3. IGGy: An interactive environment for surface grid generation

    NASA Technical Reports Server (NTRS)

    Prewitt, Nathan C.

    1992-01-01

    A graphically interactive derivative of the EAGLE boundary code is presented. This code allows the user to interactively build and execute commands and immediately see the results. Strong ties with a batch oriented script language are maintained. A generalized treatment of grid definition parameters allows a more generic definition of the grid generation process and allows the generation of command scripts which can be applied to topologically similar configurations. The use of the graphical user interface is outlined and example applications are presented.

  4. RINGED ACCRETION DISKS: EQUILIBRIUM CONFIGURATIONS

    SciTech Connect

    Pugliese, D.; Stuchlík, Z. E-mail: zdenek.stuchlik@physics.cz

    2015-12-15

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

  5. Analysis of Advanced Rotorcraft Configurations

    NASA Technical Reports Server (NTRS)

    Johnson, Wayne

    2000-01-01

    Advanced rotorcraft configurations are being investigated with the objectives of identifying vehicles that are larger, quieter, and faster than current-generation rotorcraft. A large rotorcraft, carrying perhaps 150 passengers, could do much to alleviate airport capacity limitations, and a quiet rotorcraft is essential for community acceptance of the benefits of VTOL operations. A fast, long-range, long-endurance rotorcraft, notably the tilt-rotor configuration, will improve rotorcraft economics through productivity increases. A major part of the investigation of advanced rotorcraft configurations consists of conducting comprehensive analyses of vehicle behavior for the purpose of assessing vehicle potential and feasibility, as well as to establish the analytical models required to support the vehicle development. The analytical work of FY99 included applications to tilt-rotor aircraft. Tilt Rotor Aeroacoustic Model (TRAM) wind tunnel measurements are being compared with calculations performed by using the comprehensive analysis tool (Comprehensive Analytical Model of Rotorcraft Aerodynamics and Dynamics (CAMRAD 11)). The objective is to establish the wing and wake aerodynamic models that are required for tilt-rotor analysis and design. The TRAM test in the German-Dutch Wind Tunnel (DNW) produced extensive measurements. This is the first test to encompass air loads, performance, and structural load measurements on tilt rotors, as well as acoustic and flow visualization data. The correlation of measurements and calculations includes helicopter-mode operation (performance, air loads, and blade structural loads), hover (performance and air loads), and airplane-mode operation (performance).

  6. Transonic empirical configuration design process

    NASA Technical Reports Server (NTRS)

    Whitcomb, R. T.

    1983-01-01

    This lecture describes some of the experimental research pertaining to transonic configuration development conducted by the Transonic Aerodynamics Branch of the NASA Langley Research Center. Discussions are presented of the following: use of florescent oil films for the study of surface boundary layer flows; the severe effect of wind tunnel wall interference on the measured configuration drag rise near the speed of sound as determined by a comparison between wind tunnel and free air results; the development of a near sonic transport configuration incorporating a supercritical wing and an indented fuselage, designed on the basis of the area rule with a modification to account for the presence of local supersonic flow above the wing; a device for improving the transonic pitch up of swept wings with very little added drag at the cruise condition; a means for reducing the large transonic aerodynamic interference between the wing, fuselage, nacelle and pylon for a for a fuselage mounted nacelle having the inlet above the wing; and methods for reducing the transonic interference between flows over a winglet and the wing.

  7. Configuration Management Process Assessment Strategy

    NASA Technical Reports Server (NTRS)

    Henry, Thad

    2014-01-01

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

  8. Treatment

    MedlinePlus

    ... Prevention Treatment 2003 U.S. Outbreak African Rodent Importation Ban For Clinicians Clinical Recognition Specimen Collection Treatment Smallpox ... Examining Animals with Suspected Monkeypox African Rodent Importation Ban Resources Related Links Poxvirus Molluscum Contagiosum Orf Virus ( ...

  9. Results of tests in the NASA/LaRC 31-inch CFHT on an 0.010-scale model (32-OT) of the space shuttle configuration 3 to determine the RCS jet flowfield interaction effects on aerodynamic characteristics (IA60/0A105), volume 2

    NASA Technical Reports Server (NTRS)

    Thornton, D. E.

    1974-01-01

    Tests were conducted in the NASA Langley Research Center 31-inch continuous flow hypersonic wind tunnel from 14 February to 22 February 1974, to determine RCS jet interaction effect on the hypersonic aerodynamic and stability and control characteristics prior to RTLS abort separation. The model used was an 0.010-scale replica of the space shuttle vehicle configuration 3. Hypersonic stability data were obtained from tests at Mach 10.3 and dynamic pressure of 150 psf for the intergrated orbiter and external tank and the orbiter alone. RCS modes of pitch, yaw, and roll at free flight dynamic pressure simulation of 7, 20, and 50 psf were investigated. The effects of speedbrake, bodyflap, elevon, and aileron deflections were also investigated.

  10. Results of tests in the NASA/LARC 31-inch CFHT on an 0.010-scale model (32-OT) of the space shuttle configuration 3 to determine the RCS jet flowfield interaction effects on aerodynamic characteristics (IA60/OA105), volume 1

    NASA Technical Reports Server (NTRS)

    Thornton, D. E.

    1974-01-01

    Tests were conducted in the NASA Langley Research Center 31-inch continuous Flow Hypersonic Wind Tunnel to determine RCS jet interaction effect on the hypersonic aerodynamic and stability and control characteristics prior to return to launch site (RTLS) abort separation. The model used was an 0.010-scale replica of the Space Shuttle Vehicle Configuration 3. Hypersonic stability data were obtained from tests at Mach 10.3 and dynamic pressure of 150 psf for the integrated Orbiter and external tank and the Orbiter alone. RCS modes of pitch, yaw, and roll at free flight dynamic pressure simulation of 7, 20, and 50 psf were investigated. The effects of speedbrake, bodyflap, elevon, and aileron deflections were also investigated.

  11. An interactional test of the reformulated helplessness theory of depression in women receiving clinical treatment for eating disorders.

    PubMed

    Rotenberg, Ken J; Costa, Paula; Trueman, Mark; Lattimore, Paul

    2012-08-01

    The study tested the Reformulated Helplessness model that individuals who show combined internal locus of control, high stability and high globality attributions for negative life events are prone to depression. Thirty-six women (M=29 years-8 months of age) receiving clinical treatment for eating disorders completed: the Attribution Style Questionnaire, the Beck Depression Inventory, and the Stirling Eating Disorder Scales. An HRA yielded a three-way interaction among the attributional dimensions on depressive symptoms. Plotting of the slopes showed that the attribution of negative life events to the combination of internal locus of control, high stability, and a high globality, was associated with the optimal level of depressive symptoms. The findings supported the Reformulated Helplessness as a model of depression. PMID:22664408

  12. An interactional test of the reformulated helplessness theory of depression in women receiving clinical treatment for eating disorders.

    PubMed

    Rotenberg, Ken J; Costa, Paula; Trueman, Mark; Lattimore, Paul

    2012-08-01

    The study tested the Reformulated Helplessness model that individuals who show combined internal locus of control, high stability and high globality attributions for negative life events are prone to depression. Thirty-six women (M=29 years-8 months of age) receiving clinical treatment for eating disorders completed: the Attribution Style Questionnaire, the Beck Depression Inventory, and the Stirling Eating Disorder Scales. An HRA yielded a three-way interaction among the attributional dimensions on depressive symptoms. Plotting of the slopes showed that the attribution of negative life events to the combination of internal locus of control, high stability, and a high globality, was associated with the optimal level of depressive symptoms. The findings supported the Reformulated Helplessness as a model of depression.

  13. Average configuration of the induced venus magnetotail

    SciTech Connect

    McComas, D.J.; Spence, H.E.; Russell, C.T.

    1985-01-01

    In this paper we discuss the interaction of the solar wind flow with Venus and describe the morphology of magnetic field line draping in the Venus magnetotail. In particular, we describe the importance of the interplanetary magnetic field (IMF) X-component in controlling the configuration of field draping in this induced magnetotail, and using the results of a recently developed technique, we examine the average magnetic configuration of this magnetotail. The derived J x B forces must balance the average, steady state acceleration of, and pressure gradients in, the tail plasma. From this relation the average tail plasma velocity, lobe and current sheet densities, and average ion temperature have been derived. In this study we extend these results by making a connection between the derived consistent plasma flow speed and density, and the observational energy/charge range and sensitivity of the Pioneer Venus Orbiter (PVO) plasma analyzer, and demonstrate that if the tail is principally composed of O/sup +/, the bulk of the plasma should not be observable much of the time that the PVO is within the tail. Finally, we examine the importance of solar wind slowing upstream of the obstacle and its implications for the temperature of pick-up planetary ions, compare the derived ion temperatures with their theoretical maximum values, and discuss the implications of this process for comets and AMPTE-type releases.

  14. Prolonged treatment with pramipexole promotes physical interaction of striatal dopamine D3 autoreceptors with dopamine transporters to reduce dopamine uptake.

    PubMed

    Castro-Hernández, Javier; Afonso-Oramas, Domingo; Cruz-Muros, Ignacio; Salas-Hernández, Josmar; Barroso-Chinea, Pedro; Moratalla, Rosario; Millan, Mark J; González-Hernández, Tomás

    2015-02-01

    The dopamine (DA) transporter (DAT), a membrane glycoprotein expressed in dopaminergic neurons, clears DA from extracellular space and is regulated by diverse presynaptic proteins like protein kinases, α-synuclein, D2 and D3 autoreceptors. DAT dysfunction is implicated in Parkinson's disease and depression, which are therapeutically treated by dopaminergic D2/D3 receptor (D2/D3R) agonists. It is, then, important to improve our understanding of interactions between D3R and DAT. We show that prolonged administration of pramipexole (0.1mg/kg/day, 6 to 21 days), a preferential D3R agonist, leads to a decrease in DA uptake in mouse striatum that reflects a reduction in DAT affinity for DA in the absence of any change in DAT density or subcellular distribution. The effect of pramipexole was absent in mice with genetically-deleted D3R (D3R(-/-)), yet unaffected in mice genetically deprived of D2R (D2R(-/-)). Pramipexole treatment induced a physical interaction between D3R and DAT, as assessed by co-immunoprecipitation and in situ proximity ligation assay. Furthermore, it promoted the formation of DAT dimers and DAT association with both D2R and α-synuclein, effects that were abolished in D3R(-/-) mice, yet unaffected in D2R(-/-) mice, indicating dependence upon D3R. Collectively, these data suggest that prolonged treatment with dopaminergic D3 agonists provokes a reduction in DA reuptake by dopaminergic neurons related to a hitherto-unsuspected modification of the DAT interactome. These observations provide novel insights into the long-term antiparkinson, antidepressant and additional clinical actions of pramipexole and other D3R agonists. PMID:25511804

  15. Perhaps More Consideration of Pavlovian-Operant Interaction May Improve the Clinical Efficacy of Behaviorally Based Drug Treatment Programs.

    PubMed

    Troisi, Joseph R

    2013-01-01

    Drug abuse remains costly. Drug-related cues can evoke cue-reactivity and craving, contributing to relapse. The Pavlovian extinction-based cue-exposure therapy (CET) has not been very successful in treating drug abuse. A functional operant analysis of complex rituals involved in CET is outlined and reinterpreted as an operant heterogeneous chain maintained by observing responses, conditioned reinforcers, and discriminative stimuli. It is further noted that operant functions are not predicated on Pavlovian processes but can be influenced by them in contributing to relapse; several empirical studies from the animal and human literature highlight this view. Cue-reactivity evoked by Pavlovian processes is conceptualized as an operant establishing/motivating operation. CET may be more effective in incorporating an operant-based approach that takes into account the complexity of Pavlovian-operant interaction. Extinction of the operant chain coupled with the shaping of alternative behaviors is proposed as an integrated therapy. It is proposed that operant-based drug abuse treatments (contingency management, voucher programs, and the therapeutic work environment) might consider incorporating cue-reactivity, as establishing/motivating operations, to increase long-term success-a hybrid approach based on Pavlovian-operant interaction.

  16. Perhaps More Consideration of Pavlovian–Operant Interaction May Improve the Clinical Efficacy of Behaviorally Based Drug Treatment Programs

    PubMed Central

    Troisi, Joseph R.

    2014-01-01

    Drug abuse remains costly. Drug-related cues can evoke cue-reactivity and craving, contributing to relapse. The Pavlovian extinction-based cue-exposure therapy (CET) has not been very successful in treating drug abuse. A functional operant analysis of complex rituals involved in CET is outlined and reinterpreted as an operant heterogeneous chain maintained by observing responses, conditioned reinforcers, and discriminative stimuli. It is further noted that operant functions are not predicated on Pavlovian processes but can be influenced by them in contributing to relapse; several empirical studies from the animal and human literature highlight this view. Cue-reactivity evoked by Pavlovian processes is conceptualized as an operant establishing/motivating operation. CET may be more effective in incorporating an operant-based approach that takes into account the complexity of Pavlovian–operant interaction. Extinction of the operant chain coupled with the shaping of alternative behaviors is proposed as an integrated therapy. It is proposed that operant-based drug abuse treatments (contingency management, voucher programs, and the therapeutic work environment) might consider incorporating cue-reactivity, as establishing/motivating operations, to increase long-term success—a hybrid approach based on Pavlovian–operant interaction. PMID:25346551

  17. Beyond XSPEC: Toward Highly Configurable Astrophysical Analysis

    NASA Astrophysics Data System (ADS)

    Noble, M. S.; Nowak, M. A.

    2008-07-01

    We present a quantitative comparison between software features of the de facto standard X-ray spectral analysis tool (XSPEC) and the Interactive Spectral Interpretation System (ISIS). Our emphasis is on customized analysis, with ISIS offered as a strong example of configurable software. While noting that XSPEC has been of immense value to astronomers, and that its scientific core is moderately extensible—most commonly via the inclusion of user contributed "local models"—we identify a series of limitations with its use beyond conventional spectral modeling. We argue that from the viewpoint of the astronomical user, the XSPEC internal structure presents a black box problem, with many of its important features hidden from the top-level interface, thus discouraging user customization. Drawing from examples in custom modeling, numerical analysis, parallel computation, visualization, data management, and automated code generation, we show how a numerically scriptable, modular, and extensible analysis platform such as ISIS facilitates many forms of advanced astrophysical inquiry.

  18. The Co-Metabolism within the Gut-Brain Metabolic Interaction: Potential Targets for Drug Treatment and Design.

    PubMed

    Obrenovich, Mark; Flückiger, Rudolf; Sykes, Lorraine; Donskey, Curtis

    2016-01-01

    We know that within the complex mammalian gut is any number of metabolic biomes. The gut has been sometimes called the "second brain" within the "gut-brain axis". A more informative term would be the gut-brain metabolic interactome, which is coined here to underscore the relationship between the digestive system and cognitive function or dysfunction as the case may be. Co-metabolism between the host and the intestinal microbiota is essential for life's processes. How diet, lifestyle, antibiotics and other factors shape the gut microbiome constitutes a rapidly growing area of research. Conversely, the gut microbiome also affects mammalian systems. Metabolites of the gut-brain axis are potential targets for treatment and drug design since the interaction or biochemical interplay results in net metabolite production or end-products with either positive or negative effects on human health. This review explores the gut-brain metabolic interactome, with particular emphasis on drug design and treatment strategies and how commensal bacteria or their disruption lead to dysbiosis and the effect this has on neurochemistry. Increasing data indicate that the intestinal microbiome can affect neurobiology, from mental and even behavioral health to memory, depression, mood, anxiety, obesity, cravings and even the creation and maintenance of the blood brain barrier.

  19. Aptitude-treatment interactions revisited: effect of metacognitive intervention on subtypes of written expression in elementary school students.

    PubMed

    Hooper, Stephen R; Wakely, Melissa B; de Kruif, Renee E L; Swartz, Carl W

    2006-01-01

    We examined the effectiveness of a metacognitive intervention for written language performance, based on the Hayes model of written expression, for 73 fourth-grade (n = 38) and fifth-grade (n = 35) students. The intervention consisted of twenty 45-min writing lessons designed to improve their awareness of writing as a problem-solving process. Each of the lessons addressed some aspect of planning, translating, and reflecting on written products; their self-regulation of these processes; and actual writing practice. All instruction was conducted in intact classrooms. Prior to the intervention, all students received a battery of neurocognitive tests measuring executive functions, attention, and language. In addition, preintervention writing samples were obtained and analyzed holistically and for errors in syntax, semantics, and spelling. Following the intervention, the writing tasks were readministered and cluster analysis of the neurocognitive data was conducted. Cluster analytic procedures yielded 7 reliable clusters: 4 normal variants, 1 Problem Solving weakness, 1 Problem Solving Language weaknesses, and 1 Problem Solving strength. The response to the single treatment by these various subtypes revealed positive but modest findings. Significant group differences were noted for improvement in syntax errors and spelling, with only spelling showing differential improvement for the Problem Solving Language subtype. In addition, there was a marginally significant group effect for holistic ratings. These findings provide initial evidence that Writing Aptitude (subtype) x Single Treatment interactions exist in writing, but further research is needed with other classification schemes and interventions.

  20. Importance of the interaction between immune cells and tumor vasculature mediated by thalidomide in cancer treatment (Review).

    PubMed

    Wang, Xin; Shen, Yanwei; Li, Shuting; Lv, Meng; Zhang, Xiaoman; Yang, Jiao; Wang, Fan; Yang, Jin

    2016-10-01

    Over the past 60 years, thalidomide has metamorphosized from a drug prescribed to treat morning sickness in pregnant women, which was subsequently found to induce birth defects, into a highly effective therapy for treating leprosy and multiple myeloma. Several mechanisms have been proposed to explain the anticancer effects of thalidomide, including antiangiogenic and immunomodulatory activities. At present, evidence suggests that thalidomide may induce vessel maturation. Vascular normalization may be an effective strategy to enhance cancer immunotherapy. Numerous studies have shown that the tumor infiltrating immune cell subsets are important in regulating the process of tumor angiogenesis. The mechanisms associated with antiangiogenesis and the potent immunomodulatory effects of thalidomide obtained the most support. The studies of the antiangiogenic activity of thalidomide were guided in a novel direction by a hypothesis regarding the vascular normalization of tumors. Hence, thalidomide is effective in cancer treatment due to the interaction between immune cells and tumor vasculature. This mechanism provides new avenues to explore for the treatment of cancer.