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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. Incremental full configuration interaction

    NASA Astrophysics Data System (ADS)

    Zimmerman, Paul M.

    2017-03-01

    The incremental expansion provides a polynomial scaling method for computing electronic correlation energies. This article details a new algorithm and implementation for the incremental expansion of full configuration interaction (FCI), called iFCI. By dividing the problem into n-body interaction terms, accurate correlation energies can be recovered at low n in a highly parallel computation. Additionally, relatively low-cost approximations are possible in iFCI by solving for each incremental energy to within a specified threshold. Herein, systematic tests show that FCI-quality energies can be asymptotically reached for cases where dynamic correlation is dominant as well as where static correlation is vital. To further reduce computational costs and allow iFCI to reach larger systems, a select-CI approach (heat-bath CI) requiring two parameters is incorporated. Finally, iFCI provides the first estimate of FCI energies for hexatriene with a polarized double zeta basis set, which has 32 electrons correlated in 118 orbitals, corresponding to a FCI dimension of over 1038.

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

    PubMed

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

    2016-07-07

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

  4. A Pedagogic Approach to Configuration Interaction

    ERIC Educational Resources Information Center

    Coffey, Patrick; Jug, Karl

    1974-01-01

    Discusses the use of a diatomic molecule to examine configuration interactions and the correlation problems arising from the Hartree-Fock approximation. Included is a definition of the "correlation energy." (CC)

  5. Minimum induced drag configurations with jet interaction

    NASA Technical Reports Server (NTRS)

    Pao, J. L.; Lan, C. E.

    1978-01-01

    A theoretical method is presented for determining the optimum camber shape and twist distribution for the minimum induced drag in the wing-alone case without prescribing the span loading shape. The same method was applied to find the corresponding minimum induced drag configuration with the upper-surface-blowing jet. Lan's quasi-vortex-lattice method and his wing-jet interaction theory was used. Comparison of the predicted results with another theoretical method shows good agreement for configurations without the flowing jet. More applicable experimental data with blowing jets are needed to establish the accuracy of the theory.

  6. Parallel spin-orbit coupled configuration interaction

    NASA Astrophysics Data System (ADS)

    Tilson, J. L.; Ermler, W. C.; Pitzer, R. M.

    2000-06-01

    A parallel spin-orbit configuration interaction (SOCI) code has been developed. This code, named P-SOCI, is an extension of an existing sequential SOCI program and permits solution to heavy-element systems requiring both explicit spin-orbit (SO) effects and significant electron correlation. The relativistic procedure adopted here is an ab initio conventional configuration interaction (CI) method that constructs a Hamiltonian matrix in a double-group-adapted basis. P-SOCI enables solutions to problems far larger than possible with the original code by exploiting the resources of large massively parallel processing computers (MPP). This increase in capability permits not only the continued inclusion of explicit spin-orbit effects but now also a significant amount of non-dynamic and dynamic correlation as is necessary for a good description of heavy-element systems.

  7. 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.

  8. Configuration interaction wave functions: a seniority number approach.

    PubMed

    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.

  9. 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.

  10. 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.

  11. Positronic molecule calculations using Monte Carlo configuration interaction

    NASA Astrophysics Data System (ADS)

    Coe, Jeremy P.; Paterson, Martin J.

    2016-02-01

    We modify the Monte Carlo configuration interaction procedure to model atoms and molecules combined with a positron. We test this method with standard quantum chemistry basis sets on a number of positronic systems and compare results with the literature and full configuration interaction when appropriate. We consider positronium hydride, positronium hydroxide, lithium positride and a positron interacting with lithium, magnesium or lithium hydride. We demonstrate that we can capture much of the full configuration interaction results, but often require less than 10% of the configurations of these multireference wavefunctions. The effect of the number of frozen orbitals is also discussed.

  12. 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.

  13. Magnetic Clouds Modeled As Interacting Toroidal Configurations

    NASA Astrophysics Data System (ADS)

    Fainberg, J.; Osherovich, V. A.

    Multiple loops can be seen in the solar corona before the onset of a coronal mass ejection (CME), during the event and after the CME. We apply multi-toroidal con- figurations to model CMEs and their interplanetary counterparts U magnetic clouds. Such solutions found as MHD bounded states describe a single toroid (ground state) and multiple toroids (excited states), (Osherovich 1975; Osherovich and Lawrence 1982). We analyze noncircular cross section of such toroids and compare the compo- nents of the magnetic field vector with in situ observations in interplanetary magnetic clouds. The interaction of CMEs with the global coronal field will also be discussed. References Osherovich, V.A., Sooln Dann No 8, 1975. Osherovich, V.A. and J.K. Lawrence, Sol. Phys. 88, 117, 1983.

  14. 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.

  15. Strong configuration interactions in Be-like ions

    NASA Astrophysics Data System (ADS)

    Li, X.; Yang, Jiamin; Zhang, Jiyan; Zhao, Yang; Xiong, Gang; Hu, Zhimin; Yang, Guohong

    2017-02-01

    Strong configuration interactions are observed in Be-like ions between 1{s}12{s}2{{nl}}1 and 1{s}12{p}2{{nl}}1. Such configuration interactions not only make a remarkable and systematic difference to the k-shell transition from 1{s}12{p}2{{nl}}1 to 1{s}22{p}1{{nl}}1, but they also change the order of the spectral positions between the transitions 1{s}12{p}2{{nl}}1-1{s}22{p}1{{nl}}1 and 1{s}12{s}12{p}1{{nl}}1-1{s}22{s}1{{nl}}1. Including or not including the configuration interaction of 1{s}12{s}2{{nl}}1 can result in an energy difference of about 6 eV for the 1{s}12{p}2{{nl}}1-1{s}22{p}1{{nl}}1 transitions of Be-like aluminum. This phenomenon reveals the physical reason behind the existence of differences between the experimental transmission and the theoretical transmission for aluminum plasma in the paper by Zhang et al (2009 Phys. Rev. E 79 016401). For two configurations {K}i{L}j{M}f... and {K}{i\\prime }{L}{j\\prime }{M}{f\\prime }..., the strongest configuration interactions may appear when the number of electrons in each shell is the same and the parity for each shell is the same.

  16. Interactive Theorem Finding through Continuous Variation of Geometric Configurations.

    ERIC Educational Resources Information Center

    Schumann, Heinz

    1991-01-01

    Described and evaluated are microcomputers as a tool for construction in geometry education and heuristic theorem finding through interactive continuous variation of geometric configurations. Numerous examples of theorem finding processes are provided using the prototype graphics system CABRI-Geometer. (MDH)

  17. Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics.

    PubMed

    Habershon, Scott

    2012-02-07

    We propose an approach to modelling multidimensional quantum systems which uses direct-dynamics trajectories to guide wavefunction propagation. First, trajectory simulations are used to generate a sample of dynamically relevant configurations on the potential energy surface (PES). Second, the sampled configurations are used to construct an n-mode representation of the PES using a greedy algorithm. Finally, the time-dependent Schrödinger equation is solved using a configuration interaction expansion of the wavefunction, with individual basis functions derived directly from the 1-mode contributions to the n-mode PES. This approach is successfully demonstrated by application to a 20-dimensional benchmark problem describing tunnelling in the presence of coupled degrees of freedom.

  18. Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics

    SciTech Connect

    Habershon, Scott

    2012-02-07

    We propose an approach to modelling multidimensional quantum systems which uses direct-dynamics trajectories to guide wavefunction propagation. First, trajectory simulations are used to generate a sample of dynamically relevant configurations on the potential energy surface (PES). Second, the sampled configurations are used to construct an n-mode representation of the PES using a greedy algorithm. Finally, the time-dependent Schroedinger equation is solved using a configuration interaction expansion of the wavefunction, with individual basis functions derived directly from the 1-mode contributions to the n-mode PES. This approach is successfully demonstrated by application to a 20-dimensional benchmark problem describing tunnelling in the presence of coupled degrees of freedom.

  19. 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.

  20. Hypersonic shock-interaction phenomena applicable to space shuttle configurations

    NASA Technical Reports Server (NTRS)

    Bertin, J. J.; Graumann, B. W.

    1972-01-01

    The convective heat transfer distribution for space shuttle configurations is discussed. The viscous/inviscid interactions associated with the complex three dimensional flow fields are examined. Two basic conditions are considered as follows: (1) models consisting of basic elemental combinations and (2) models of specific flight vehicles. The test facilities and test programs used to obtain data on the fuselage flow field and the wing flow field are described.

  1. 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

  2. Configurational thermodynamics of alloys from first principles: effective cluster interactions

    NASA Astrophysics Data System (ADS)

    Ruban, A. V.; Abrikosov, I. A.

    2008-04-01

    Phase equilibria in alloys to a great extent are governed by the ordering behavior of alloy species. One of the important goals of alloy theory is therefore to be able to simulate these kinds of phenomena on the basis of first principles. Unfortunately, it is impossible, even with present day total energy software, to calculate entirely from first principles the changes in the internal energy caused by changes of the atomic configurations in systems with several thousand atoms at the rate required by statistical thermodynamics simulations. The time-honored solution to this problem that we shall review in this paper is to obtain the configurational energy needed in the simulations from an Ising-type Hamiltonian with so-called effective cluster interactions associated with specific changes in the local atomic configuration. Finding accurate and reliable effective cluster interactions, which take into consideration all relevant thermal excitations, on the basis of first-principles methods is a formidable task. However, it pays off by opening new exciting perspectives and possibilities for materials science as well as for physics itself. In this paper we outline the basic principles and methods for calculating effective cluster interactions in metallic alloys. Special attention is paid to the source of errors in different computational schemes. We briefly review first-principles methods concentrating on approximations used in density functional theory calculations, Green's function method and methods for random alloys based on the coherent potential approximation. We formulate criteria for the validity of the supercell approach in the calculations of properties of random alloys. The generalized perturbation method, which is an effective and accurate tool for obtaining cluster interactions, is described in more detail. Concentrating mostly on the methodological side we give only a few examples of applications to the real systems. In particular, we show that the ground

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

    NASA Astrophysics Data System (ADS)

    Casanova, David; Head-Gordon, Martin

    2008-08-01

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

  4. Semi-stochastic full configuration interaction quantum Monte Carlo

    NASA Astrophysics Data System (ADS)

    Holmes, Adam; Petruzielo, Frank; Khadilkar, Mihir; Changlani, Hitesh; Nightingale, M. P.; Umrigar, C. J.

    2012-02-01

    In the recently proposed full configuration interaction quantum Monte Carlo (FCIQMC) [1,2], the ground state is projected out stochastically, using a population of walkers each of which represents a basis state in the Hilbert space spanned by Slater determinants. The infamous fermion sign problem manifests itself in the fact that walkers of either sign can be spawned on a given determinant. We propose an improvement on this method in the form of a hybrid stochastic/deterministic technique, which we expect will improve the efficiency of the algorithm by ameliorating the sign problem. We test the method on atoms and molecules, e.g., carbon, carbon dimer, N2 molecule, and stretched N2. [4pt] [1] Fermion Monte Carlo without fixed nodes: a Game of Life, death and annihilation in Slater Determinant space. George Booth, Alex Thom, Ali Alavi. J Chem Phys 131, 050106, (2009).[0pt] [2] Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo. Deidre Cleland, George Booth, and Ali Alavi. J Chem Phys 132, 041103 (2010).

  5. 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).

  6. 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.

  7. Configuration interaction calculations of the vertical electronic spectrum of silane.

    SciTech Connect

    Chantranupong, L.; Hirsch, G.; Buenker, R. J.; Dillon, M. A.; Environmental Research; Univ. Wuppertal

    1993-01-01

    Ab initio multireference single- and double-excitation configuration interaction (MRD-CI) calculations are reported for a large series of the lowest-lying electronic states of silane SiH{sub 4}. The transition energies computed with and without the multi-reference Davidson correction are found to agree within 0.2 eV, which is an indication that the full CI level for the AO basis employed is approached to this degree of accuracy. These results are found to be in good agreement with the CIPSI values reported earlier by Larrieu et al., but lie as much as 1.0-1.5 eV above their Davidson-corrected MRSD-CI transition energies

  8. 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

  9. A sparse matrix based full-configuration interaction algorithm

    SciTech Connect

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

    2008-04-14

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

  10. 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)

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

    PubMed

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

    2008-04-14

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

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

    NASA Astrophysics Data System (ADS)

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

    2017-05-01

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

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

    DOE PAGES

    Aktulga, Hasan Metin; Afibuzzaman, Md.; Williams, Samuel; ...

    2017-06-01

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

  14. Toxic wastes treatment using different configurations of plasma torches

    NASA Astrophysics Data System (ADS)

    Torres, C.; Pacheco, J.; Pacheco, M.; Ramos, F.; Cruz, A.; Durán, M.; Hidalgo, M.

    2008-10-01

    Plasma technologies for waste treatment are rapidly emerging due to their effectiveness in destroying organic compounds, since they present a very high power density, enthalpy and chemical reactivity employed in the process. In this work, different configurations of plasma torches and their application in waste treatments are examined. The plasma discharge process was characterized by optical emission spectroscopy (OES) for obtaining some plasma parameters like temperature distribution in the plasma column. Efficiency in the waste degradation, for several experimental conditions, was also studied besides important electrical parameters normally linked to the mechanisms through which plasma discharge gains or loses energy are also presented. In addition, the principal characteristics of the plasma torch power supply are also described.

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

    SciTech Connect

    Sundstrom, Eric J. Head-Gordon, Martin

    2014-03-21

    We apply Non-orthogonal Configuration Interaction (NOCI) to molecular systems where multielectron excitations, in this case double excitations, play a substantial role: the linear polyenes and β-carotene. We demonstrate that NOCI when applied to systems with extended conjugation, provides a qualitatively correct wavefunction at a fraction of the cost of many other multireference treatments. We also present a new extension to this method allowing for purification of higher-order spin states by utilizing Generalized Hartree-Fock Slater determinants and the details for computing 〈S{sup 2}〉 for the ground and excited states.

  16. 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.

  17. 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

  18. 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.

  19. On the renormalization of contact interactions for the configuration-interaction method in two-dimensions

    NASA Astrophysics Data System (ADS)

    Rontani, Massimo; Eriksson, G.; Åberg, S.; Reimann, S. M.

    2017-03-01

    The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach fails due to the pathology of the Dirac δ-potential, making it impossible to reach convergence by gradually increasing the size of the Hilbert space. However, this problem may be cured in a rather simple manner by renormalizing the strength of the contact potential when diagonalizing in a truncated Hilbert space. One hereby relies on the comparison of the CI results to the two-body ground-state energy obtained by the exact solution of the Schrödinger equation for a regularized contact interaction. We discuss here a scheme that provides cutoff-independent few-body physical observables. The method is applied to a few-body system of ultracold atoms confined by a two-dimensional harmonic oscillator.

  20. 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.

  1. Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors.

    PubMed

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

    2017-09-07

    A new complete active space configuration interaction (CASCI) method was recently introduced that uses state-averaged natural orbitals from the configuration interaction singles method (configuration interaction singles natural orbital CASCI, CISNO-CASCI). This method has been shown to perform as well or better than state-averaged complete active space self-consistent field for a variety of systems. However, further development and testing of this method have been limited by the lack of available analytic first derivatives of the CISNO-CASCI energy as well as the derivative coupling between electronic states. In the present work, we present a Lagrangian-based formulation of these derivatives as well as a highly efficient implementation of the resulting equations accelerated with graphical processing units. We demonstrate that the CISNO-CASCI method is practical for dynamical simulations of photochemical processes in molecular systems containing hundreds of atoms.

  2. Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors

    NASA Astrophysics Data System (ADS)

    Fales, B. Scott; Shu, Yinan; Levine, Benjamin G.; Hohenstein, Edward G.

    2017-09-01

    A new complete active space configuration interaction (CASCI) method was recently introduced that uses state-averaged natural orbitals from the configuration interaction singles method (configuration interaction singles natural orbital CASCI, CISNO-CASCI). This method has been shown to perform as well or better than state-averaged complete active space self-consistent field for a variety of systems. However, further development and testing of this method have been limited by the lack of available analytic first derivatives of the CISNO-CASCI energy as well as the derivative coupling between electronic states. In the present work, we present a Lagrangian-based formulation of these derivatives as well as a highly efficient implementation of the resulting equations accelerated with graphical processing units. We demonstrate that the CISNO-CASCI method is practical for dynamical simulations of photochemical processes in molecular systems containing hundreds of atoms.

  3. Convergence of the Breit interaction in self-consistent and configuration-interaction approaches

    NASA Astrophysics Data System (ADS)

    Chantler, C. T.; Nguyen, T. V. B.; Lowe, J. A.; Grant, I. P.

    2014-12-01

    Much discussion in relativistic atomic physics and quantum optics has related to the interaction of gauge and perturbation of the Hamiltonian or Dirac operator. It has been commented that Lorentz and gauge independence requires different forms of the perturbation operator in shifting from one gauge to another. Equally, it has been commented that gauge convergence is not possible without different operator forms in different bases and without the operator being embedded within the self-consistent kernel. We explore the logic and self-consistency of these arguments, applied to the well-known Breit operator in an area of continuing discussion. We find that convergence is now possible to a remarkable degree including a Breit interaction operator in a form consistent with the gauge for length and velocity relativistic forms of the multipole operator, implemented at the configuration-interaction level. Excellent convergence is obtained for Breit interaction energies, interaction mixing coefficients, interaction transition probabilities and eigenenergies and transition probabilities in complex open shells (transition metal K α transitions and shake satellites), and forbidden transitions.

  4. 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.

  5. 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.

  6. Narcissistic configurations: violence and its absence in treatment.

    PubMed

    Perelberg, Rosine Jozef

    2004-10-01

    'On narcissism: An introduction' constitutes a turning point in psychoanalysis. Although narcissism is a concept which has not been explicitly referred to by many important thinkers for decades, it could be said that there is no paper written in psychoanalysis since Freud that does not implicitly take into account the modifications in thinking that the work brought about. In this paper, the author contrasts two types of narcissistic configurations: in the first, the intolerance of the other is dealt with by expulsion and violence; in the second, by withdrawal. The author contrasts patients who express manifest violent behaviour with patients for whom the violent behaviour is absent but who, nevertheless, present similar background histories, which might have led to a prediction of violence. They are also profoundly different in terms of what they provoke in the countertransference. In addition, this paper argues that the treatment of narcissistic personalities has allowed in recent years the understanding of a modality of depression. Following Green, the author argues that, instead of a fruitless debate that involves evolutionary issues around the concept of narcissism, it is necessary to distinguish the narcissistic aspect in any analytic relationship, to identify the narcissistic transference in different types of psychopathologies.

  7. Configuration interaction matrix elements for the quantum Hall effect

    NASA Astrophysics Data System (ADS)

    Wooten, Rachel; Macek, Joseph

    2015-03-01

    In the spherical model of the quantum Hall system, the two-body matrix elements and pseudopotentials can be found analytically in terms of a general scalar pair interaction potential by expressing the pair interaction as a weighted sum over Legendre polynomials. For non-infinite systems, only a finite set of terms in the potential expansion contribute to the interactions; the contributing terms define an effective spatial potential for the system. The connection between the effective spatial potential and the pseudopotential is one-to-one for finite systems, and any completely defined model pseudopotential can be analytically inverted to give a unique corresponding spatial potential. This technique of inverting the pseudopotential to derive effective spatial potentials may be of use for developing accurate model spatial potentials for quantum Monte Carlo simulations. We demonstrate the technique and the corresponding spatial potentials for a few example model pseudopotentials. Supported by Office of Basic Energy Sciences, U.S. DOE, Grant DE-FG02-02ER15283 to the University of Tennessee.

  8. Shockwave-Gas bubble Interaction in Complex Configurations

    NASA Astrophysics Data System (ADS)

    Li, Fenfang; Arora, Manish; Ohl, Claus-Dieter

    2014-11-01

    Shockwave-gas bubble interaction is relevant in biomedical applications such as shock wave lithotripsy and histotripsy where cell rupture needs to be avoided or is advantageous, as well as in the mining industry for microbubble aerated explosive gels. Here we demonstrate an experimental technique to study this interaction in a well-controlled manner utilizing microfluidics and high-speed photography of up to 2 million frames per second. Micron-size gas bubbles are generated with a continuous wave laser beam modulated with a digital hologram, whereas the shockwave and an expanding cavitation bubble are created with a pulsed laser. Gas bubbles are known to generate fast jets when impacted by shockwaves and we observe jets of 125 m/s and more. Complex interactions are reported for geometric arrangements of up to 6 gas bubbles: cascaded and simultaneous collapse of gas bubbles, back reaction of the gas bubbles on the cavitation bubble, and the deflection of jets for neighbouring bubbles. Besides, we find secondary cavitation within the liquid film below the expanding cavitation bubble, which is likely due to trapped gas exposed to low pressures and high shear, i.e. a regime relevant for cavitation in lubricating films.

  9. Revised Analysis and Configuration Interaction in Mo VI

    NASA Astrophysics Data System (ADS)

    Reader, Joseph

    2007-06-01

    Mo vi, with ground term 4p^64d ^2D, has a simple one-electron spectrum 4p^6nl-4p^6n^'l^' as well as a more complex spectrum arising from inner-shell excitations 4p^54d^2 and^ 4p^54d5s. A few years ago we observed the spectrum of Mo vi from 200 to 5300 å with a sliding-spark and the 10.7-m normal- and grazing-incidence spectrographs at NIST. We revised a number of the known even levels of the one-electron spectrum [1] and confirmed the ionization limit [1],^ which was based largely on the Penning discharge observations of Romanov and Striganov [2]. A number of Romanov and Striganov's line identifications were also revised. Our results have not yet been published. More recently, we revisited the 4p^6(4d+5s)-4p^5(4d^2+4d5s) transitions and revised several of the core-excited levels [3]. Some levels of 4p^54d^2 are highly mixed with one-electron levels, resulting in transitions at longer wavelengths between 4p^54d^2 and one-electron levels. This provides accurate connections between the ground term and some highly-excited levels and thus highly accurate Ritz-type wavelength predictions for resonance transitions. Improved values have been obtained for all of the energy levels and a new least-squares fit for the odd configurations carried out. [1] B. Edl'en, et al., Phys. Scr. 32, 215 (1985). [2] N. P. Romanov and A. R. Striganov, Opt. Spectrosc. (USSR) 27, 8 (1969). [3] A. Kancerevicius et al., Lith. Phys. J. 31,143 (1991). Supported by Office of Fusion Energy Sciences of D.O.E.

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

    SciTech Connect

    Tsuchimochi, Takashi Ten-no, Seiichiro

    2016-01-07

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

  11. Efficient implementation of restricted active space configuration interaction with the hole and particle approximation.

    PubMed

    Casanova, David

    2013-04-05

    The restricted active space configuration interaction (RASCI) formalism with the hole and particle truncation of the wavefunction, that is, RASCI(h,p), holds very nice properties such as balanced treatment of ground and low-lying excited states, spin-completeness, large flexibility of the wavefunction, and moderate computational cost. In this article, I present a new implementation of the RASCI(h,p) method using a general algorithm based on the integral-driven approach. The new implementation allows to choose any electronic configuration as the single reference in combination with an excitation operator with any number of ionization, electron attachment, or spin-flip (SF) excitations. The applicability and good performance of the new computational code is tested in the ground state calculation of water molecule with increasingly large active spaces and up to the full-CI limit, the calculation of all-trans linear polyenes with variable number of SF excitations, and the low-lying states of fluorine molecule with a double-ionization potential operator. Copyright © 2012 Wiley Periodicals, Inc.

  12. Propulsion and airframe aerodynamic interactions of supersonic V/STOL configurations. Volume 4: Summary

    NASA Technical Reports Server (NTRS)

    Zilz, D. E.; Wallace, H. W.; Hiley, P. 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 4 of 4: Final Report- Summary.

  13. Propulsion and airframe aerodynamic interactions of supersonic V/STOL configurations, phase 1

    NASA Technical Reports Server (NTRS)

    Mraz, M. R.; Hiley, P. 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 present two different test techniques. One was a coventional 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 subscale, externally powered engine is mounted in the model. This allows proper measurement of inlet/airframe and nozzle/airframe interactions simultaneously.

  14. 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.

  15. 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...

  16. 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...

  17. Calculations of relativistic configuration interaction for Kα X-ray satellites of phosphorus ions

    NASA Astrophysics Data System (ADS)

    Zhu, X. J.; Deng, B. L.; Zhang, C. Y.; Shi, S. P.; Jiang, G.

    2016-02-01

    In this paper, transition wavelengths, transition probabilities, absorption oscillator strengths and line strengths for Kα X-rays from P VI to P XIV have been calculated using the multi-configuration Dirac-Fock and relativistic configuration interaction methods. The contributions of the Breit interaction, self-energy and vacuum polarization corrections have been considered in the calculation. The present data are in good agreement with some previous experimental and theoretical values. The data of P VI to P XIV have been ascertained to be reliable by using the ratio of the velocity to length gauge of the transition rate ( A L/ A V).

  18. Configuration interactions of class 11: An error in Cowan's atomic structure theory

    NASA Astrophysics Data System (ADS)

    Kramida, Alexander

    2017-06-01

    For about 35 years since its creation, the suite of atomic structure codes created by R.D. Cowan remains the working horse of atomic spectroscopists and is cited in more than 4000 publications. This note concerns one aspect of those codes: calculation of configuration interaction (CI) parameters. It was found that the last of the eleven classes of CI described in Cowan's book and implemented in his codes erroneously sets some of the CI parameters in Rydberg series of interacting configurations to zero. This leads to inaccurate description of eigenstates and sizeable errors in calculated transition probabilities.

  19. Stability of Resonator Configurations in the Presence of Free-Electron Laser Interactions

    SciTech Connect

    Krishnagopal, S.; Sessler, Andrew M.

    1992-11-01

    The stability of empty resonators (or cold cavities) has been widely studied, and is well understood. Here we consider the stability of symmetric resonator systems when there is a free-electron laser (FEL) interaction present within the cavity. We first construct a linear thick-lens model of the FEL and analytically study the dependence of resonator stability on its geometry. Next, we employ a nonlinear, three-dimensional FEL oscillator code to study the dependence of FEL performance on the cavity configuration. The analytic and numerical approaches are compared and it is shown that they agree quite well. It is found that the region of stability is shifted toward longer cavities, and beyond the concentric configuration. Between the confocal and the concentric configurations, where the empty-resonator analysis predicts stability, there now appear regions of instability. We find that operation near the concentric configuration is preferable, and operation very near the confocal should be avoided.

  20. Hylleraas-configuration-interaction study of the {sup 1}S ground state of neutral beryllium

    SciTech Connect

    Sims, James S.; Hagstrom, Stanley A.

    2011-03-15

    Hylleraas-configuration-interaction (Hy-CI) method variational calculations are reported for the {sup 1}S ground state of neutral beryllium. The best nonrelativistic energy obtained was -14.667 356 4 hartree, which is estimated to be accurate to a tenth of a microhartree.

  1. Time-dependent Hartree configuration interaction study of the ICN photodissociation dynamics

    NASA Astrophysics Data System (ADS)

    Carmona-Novillo, Estela; Caloto, David; Campos-Martínez, José

    1996-05-01

    The application of the time-dependent Hartree configuration interaction (TDH-CI) method is examined for the ICN photodissociation process. Corrections to the approximate TDH dynamics are included up to a quantitative agreement with exact results. The validity of the TDH approximation, for computing some averaged magnitudes, is also tested against exact results.

  2. Spin-orbit coupling and electron correlation in relativistic configuration interaction and coupled-cluster methods

    NASA Astrophysics Data System (ADS)

    Kim, Inkoo; Park, Young Choon; Kim, Hyungjun; Lee, Yoon Sup

    2012-02-01

    We studied convergence characteristics of relativistic effective core potential (RECP) based configuration interaction (CI) and coupled-cluster (CC) schemes in terms of spin-orbit coupling and electron correlation. The relativistic correlated methods can be divided into Kramers restricted (KR) and spin-orbit (SO) methods which differ by the stage of spin-orbit treatment: the KR method employs two-component Kramers restricted Hartree-Fock (HF) spinors as the one-electron basis in which spin-orbit coupling is included, whereas the SO method is based on one-component molecular orbitals generated from scalar relativistic HF and the spin-orbit interaction is then entered in post-HF step. The KR method is usually superior to the SO method for molecules containing heavy elements since spin-orbit coupling is included from the HF step. A performance calibration of the SO method against the KR method is performed by computations of the ground state energies and equilibrium bond lengths of MH (M = Tl, Pb, Bi, Po, and At). Spin-orbit coupling of each molecule was systematically increased by adjusting the spin-orbit operator of RECP to investigate its impact on the SO method. Although KRCI and SOCI converged to the same full-CI limit, for the strong spin-orbit coupling SOCI required higher levels of correlation compared to KRCI to account for the orbital relaxation effect. SOCC, in contrast, was able to recover both spin-orbit interaction and electron correlation in CC steps regardless of the spin-orbit strength, implying that SOCC could be the reliable and efficient relativistic ab initio method for moderate sized molecules containing heavy elements.

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

    NASA Astrophysics Data System (ADS)

    Shaker, Hamid Reza; Tahavori, Maryamsadat

    2015-01-01

    Decentralised and partially decentralised control strategies are very popular in practice. To come up with a suitable decentralised or partially decentralised control structure, it is important to select the appropriate input and output pairs for control design. This procedure is called control configuration selection. It is well known that a suitable control configuration selection is an important prerequisite for a successful industrial control. In this paper the problem of control configuration selection for multiple-input and multiple-output (MIMO) bilinear processes is addressed. First, the concept of the cross-gramian is developed for bilinear systems. The conditions for the existence of generalised cross-gramian are derived. It is shown that if the cross-gramian exists it is the solution to the generalised Sylvester equation. To obtain the cross-gramian in a more computationally efficient way, an iterative method for solving the generalised Sylvester equation is proposed. The generalised cross-gramian is used to form the generalised Hankel interaction index array. The generalised Hankel interaction index array is used for control configuration selection of MIMO bilinear processes. Most of the results on control configuration selection, which have been proposed so far, can only support linear systems. The proposed method supports bilinear processes, takes the effects of dynamics of the process into account and can be used to propose a richer (sparse or block diagonal) controller structure. More importantly, since for each element of generalised Hankel interaction index array just one generalised Sylvester equation is needed to be solved, the proposed control configuration selection method is computationally more efficient than its gramian-based counterparts.

  4. A variational treatment of material configurations with application to interface motion and microstructural evolution

    NASA Astrophysics Data System (ADS)

    Teichert, Gregory H.; Rudraraju, Shiva; Garikipati, Krishna

    2017-02-01

    We present a unified variational treatment of evolving configurations in crystalline solids with microstructure. The crux of our treatment lies in the introduction of a vector configurational field. This field lies in the material, or configurational, manifold, in contrast with the traditional displacement field, which we regard as lying in the spatial manifold. We identify two distinct cases which describe (a) problems in which the configurational field's evolution is localized to a mathematically sharp interface, and (b) those in which the configurational field's evolution can extend throughout the volume. The first case is suitable for describing incoherent phase interfaces in polycrystalline solids, and the latter is useful for describing smooth changes in crystal structure and naturally incorporates coherent (diffuse) phase interfaces. These descriptions also lead to parameterizations of the free energies for the two cases, from which variational treatments can be developed and equilibrium conditions obtained. For sharp interfaces that are out-of-equilibrium, the second law of thermodynamics furnishes restrictions on the kinetic law for the interface velocity. The class of problems in which the material undergoes configurational changes between distinct, stable crystal structures are characterized by free energy density functions that are non-convex with respect to configurational strain. For physically meaningful solutions and mathematical well-posedness, it becomes necessary to incorporate interfacial energy. This we have done by introducing a configurational strain gradient dependence in the free energy density function following ideas laid out by Toupin (1962, Elastic materials with couple-stresses. Arch. Ration. Mech. Anal., 11, 385-414). The variational treatment leads to a system of partial differential equations governing the configuration that is coupled with the traditional equations of nonlinear elasticity. The coupled system of equations governs

  5. A variational treatment of material configurations with application to interface motion and microstructural evolution

    SciTech Connect

    Teichert, Gregory H.; Rudraraju, Shiva; Garikipati, Krishna

    2016-11-20

    We present a unified variational treatment of evolving configurations in crystalline solids with microstructure. The crux of our treatment lies in the introduction of a vector configurational field. This field lies in the material, or configurational, manifold, in contrast with the traditional displacement field, which we regard as lying in the spatial manifold. We identify two distinct cases which describe (a) problems in which the configurational field's evolution is localized to a mathematically sharp interface, and (b) those in which the configurational field's evolution can extend throughout the volume. The first case is suitable for describing incoherent phase interfaces in polycrystalline solids, and the latter is useful for describing smooth changes in crystal structure and naturally incorporates coherent (diffuse) phase interfaces. These descriptions also lead to parameterizations of the free energies for the two cases, from which variational treatments can be developed and equilibrium conditions obtained. For sharp interfaces that are out-of-equilibrium, the second law of thermodynamics furnishes restrictions on the kinetic law for the interface velocity. The class of problems in which the material undergoes configurational changes between distinct, stable crystal structures are characterized by free energy density functions that are non-convex with respect to configurational strain. For physically meaningful solutions and mathematical well-posedness, it becomes necessary to incorporate interfacial energy. This we have done by introducing a configurational strain gradient dependence in the free energy density function following ideas laid out by Toupin (Arch. Rat. Mech. Anal., 11, 1962, 385-414). The variational treatment leads to a system of partial differential equations governing the configuration that is coupled with the traditional equations of nonlinear elasticity. The coupled system of equations governs the configurational change in crystal

  6. A variational treatment of material configurations with application to interface motion and microstructural evolution

    DOE PAGES

    Teichert, Gregory H.; Rudraraju, Shiva; Garikipati, Krishna

    2016-11-20

    We present a unified variational treatment of evolving configurations in crystalline solids with microstructure. The crux of our treatment lies in the introduction of a vector configurational field. This field lies in the material, or configurational, manifold, in contrast with the traditional displacement field, which we regard as lying in the spatial manifold. We identify two distinct cases which describe (a) problems in which the configurational field's evolution is localized to a mathematically sharp interface, and (b) those in which the configurational field's evolution can extend throughout the volume. The first case is suitable for describing incoherent phase interfaces inmore » polycrystalline solids, and the latter is useful for describing smooth changes in crystal structure and naturally incorporates coherent (diffuse) phase interfaces. These descriptions also lead to parameterizations of the free energies for the two cases, from which variational treatments can be developed and equilibrium conditions obtained. For sharp interfaces that are out-of-equilibrium, the second law of thermodynamics furnishes restrictions on the kinetic law for the interface velocity. The class of problems in which the material undergoes configurational changes between distinct, stable crystal structures are characterized by free energy density functions that are non-convex with respect to configurational strain. For physically meaningful solutions and mathematical well-posedness, it becomes necessary to incorporate interfacial energy. This we have done by introducing a configurational strain gradient dependence in the free energy density function following ideas laid out by Toupin (Arch. Rat. Mech. Anal., 11, 1962, 385-414). The variational treatment leads to a system of partial differential equations governing the configuration that is coupled with the traditional equations of nonlinear elasticity. The coupled system of equations governs the configurational change in crystal

  7. The Effect of Configuration on Shock/Boundary Layer Interaction Unsteadiness

    NASA Astrophysics Data System (ADS)

    Threadgill, James; Bruce, Paul

    2016-11-01

    Low-frequency flow unsteadiness associated with shock/boundary layer interactions (SBLIs) remain poorly understood. Upstream and downstream mechanisms have been observed to drive the dynamics, with the latter more prevalent in higher strength interactions. Studies have typically focused on single SBLI configurations within a given environment, limiting identification of unique characteristic behaviors. An investigation has been conducted to assess the unsteady behavior of various 2D SBLIs, each with a range of interaction strengths, all tested within a single facility. Experiments were conducted in Mach 2 flow with Reθ = 8000 , featuring 14° and 20° compression ramps, and impinging shock reflections from 7°, 8°, 9°, and 10° shock generators. Resultant SBLIs were analyzed using high-speed planar PIV and a streamwise array of fast-response wall-pressure transducers. High-frequency energy content of the shock motion is observed to be independent of the configuration. The dominance of the downstream mechanism in low-frequency unsteadiness is related to the SBLI configuration as well as the interaction strength. In addition, correlations between shock position and angle, and the separated near-wall flow structure are directly established.

  8. Configuration interaction based on constrained density functional theory: A multireference method

    NASA Astrophysics Data System (ADS)

    Wu, Qin; Cheng, Chiao-Lun; Van Voorhis, Troy

    2007-10-01

    Existing density functional theory (DFT) methods are typically very effective in capturing dynamic correlation, but run into difficulty treating near-degenerate systems where static correlation becomes important. In this work, we propose a configuration interaction (CI) method that allows one to use a multireference approach to treat static correlation but incorporates DFT's efficacy for the dynamic part as well. The new technique uses localized charge or spin states built by a constrained DFT approach to construct an active space in which the effective Hamiltonian matrix is built. These local configurations have significantly less static correlation compared to their delocalized counterparts and possess an essentially constant amount of self-interaction error. Thus their energies can be reliably calculated by DFT with existing functionals. Using a small number of local configurations as different references in the active space, a simple CI step is then able to recover the static correlation missing from the localized states. Practical issues of choosing configurations and adjusting constraint values are discussed, employing as examples the ground state dissociation curves of H2+, H2, and LiF. Excellent results are obtained for these curves at all interatomic distances, which is a strong indication that this method can be used to accurately describe bond breaking and forming processes.

  9. Evaluation of helicopter noise due to b blade-vortex interaction for five tip configurations. [conducted in the Langley V/STOL tunnel

    NASA Technical Reports Server (NTRS)

    Hoad, D. R.

    1979-01-01

    The effect of tip shape modification on blade vortex interaction induced helicopter blade slap noise was investigated. Simulated flight and descent velocities which have been shown to produce blade slap were tested. Aerodynamic performance parameters of the rotor system were monitored to ensure properly matched flight conditions among the tip shapes. The tunnel was operated in the open throat configuration with treatment to improve the acoustic characteristics of the test chamber. Four promising tips were used along with a standard square tip as a baseline configuration. A detailed acoustic evaluation on the same rotor system of the relative applicability of the various tip configurations for blade slap noise reduction is provided.

  10. 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.

  11. Nonlinear interaction of tearing modes: a comparison between the tokamak and the reversed field pinch configurations

    SciTech Connect

    Holmes, J.A.; Carreras, B.A.; Hender, T.C.; Hicks, H.R.; Lynch, V.E.; An, Z.G.; Diamond, P.H.

    1984-04-01

    The multiple helicity nonlinear interaction of resistive tearing modes is compared for the tokamak and reversed field pinch configurations using the magnetohydrodynamic equations. Unlike the case of the tokamak disruption, for which this interaction is destabilizing when islands overlap, the nonlinear coupling of the dominant helicities is shown to be a stabilizing influence in the reversed field pinch. The behavior of the coupled instabilities in the two configurations can be understood as a consequence of the stability properties of the nonlinearly driven modes. In the case of the tokamak disruption, quasi-linear effects linearly destabilize the dominant driven mode, which then feeds energy to the driving mode. For the reversed field pinch the driven modes remain stable, acting as a brake on the growth of the dominant instabilities than was observed in single helicity studies.

  12. 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}.

  13. Emergence of rotational bands in ab initio no-core configuration interaction calculations of light nuclei

    NASA Astrophysics Data System (ADS)

    Caprio, Mark A.; Maris, Pieter; Vary, James P.

    2014-03-01

    The emergence of rotational bands has recently been observed in no-core configuration interaction (NCCI) calculations for p-shell nuclei, as evidenced by rotational patterns for excitation energies, electromagnetic moments, and electromagnetic transitions. Yrast and low-lying excited bands are found. The results demonstrate the possibility of well-developed rotational structure in NCCI calculations, using realistic nucleon-nucleon interactions, and within finite, computationally-accessible configuration spaces. This talk will focus on results for rotation in both the even-mass and odd-mass Be isotopes (7 <= A <= 12). Supported by US DOE (DE-FG02-95ER-40934, DESC0008485 SciDAC/NUCLEI, DE-FG02-87ER40371), US NSF (0904782), and Research Corporation for Science Advancement (Cottrell Scholar Award). Computational resources provided by NERSC (US DOE DE-AC02-05CH11231).

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

    NASA Astrophysics Data System (ADS)

    McCoy, Anna; Caprio, Mark; Dytrych, Tomas

    2016-09-01

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

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

    PubMed

    Coe, Jeremy P; Taylor, Daniel J; Paterson, Martin J

    2013-05-15

    The method of Monte Carlo configuration interaction (MCCI) (Greer, J. Chem. Phys. 1995a, 103, 1821; Tong, Nolan, Cheng, and Greer, Comp. Phys. Comm. 2000, 142, 132) is applied to the calculation of multipole moments. We look at the ground and excited state dipole moments in carbon monoxide. We then consider the dipole of NO, the quadrupole of N2 and of BH. An octupole of methane is also calculated. We consider experimental geometries and also stretched bonds. We show that these nonvariational quantities may be found to relatively good accuracy when compared with full configuration interaction results, yet using only a small fraction of the full configuration interaction space. MCCI results in the aug-cc-pVDZ basis are seen to generally have reasonably good agreement with experiment. We also investigate the performance of MCCI when applied to ionisation energies and electron affinities of atoms in an aug-cc-pVQZ basis. We compare the MCCI results with full configuration interaction quantum Monte Carlo (Booth and Alavi, J. Chem. Phys. 2010, 132, 174104; Cleland, Booth, and Alavi, J. Chem. Phys. 2011, 134, 024112) and "exact" nonrelativistic results (Booth and Alavi, J. Chem. Phys. 2010, 132, 174104; Cleland, Booth, and Alavi, J. Chem. Phys. 2011, 134, 024112). We show that MCCI could be a useful alternative for the calculation of atomic ionisation energies however electron affinities appear much more challenging for MCCI. Due to the small magnitude of the electron affinities their percentage errors can be high, but with regards to absolute errors MCCI performs similarly for ionisation energies and electron affinities.

  16. Comment on ``Multireference configuration-interaction calculations for positronium halides'' [J. Chem. Phys. 122, 054302 (2005)

    NASA Astrophysics Data System (ADS)

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

    2005-07-01

    Large-scale configuration-interaction calculations of the binding energies and annihilation rates of the positronium halides, PsF, PsCl, PsBr, and PsI [S. L. Saito, J. Chem. Phys. 122 054302 (2005)], have made erroneous predictions about the structures of these atoms. The predictions were based on small annihilation rates, which result from using a small basis and additionally invalid estimates of the contributions from single-particle orbitals with ℓ >8 .

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

    NASA Astrophysics Data System (ADS)

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

    2017-02-01

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

  18. 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.

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

    PubMed

    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 (1)B(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(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 (2)B(3u) and (2)B3 states were also determined. In addition, the heat of formation of twisted ethylene (3)A1 was obtained from large basis set coupled cluster theory calculations including corrections for core/valence, scalar relativistic and higher order correlation recovery.

  20. Reduced matrix elements of spin-spin interactions for the atomic f-electron configurations

    NASA Astrophysics Data System (ADS)

    Yeung, Y. Y.

    2014-03-01

    A re-examination of some major references on the intra-atomic magnetic interactions over the last six decades reveals that there exist some gaps or puzzles concerning the previous studies of the spin-spin interactions for the atomic f-shell electrons. Hence, tables are provided for the relevant reduced matrix elements of the four double-tensor operators zr (r=1,2,3, and 4) of rank 2 in both the orbital and spin spaces. The range of the tables covers all states of the configurations from f4 to f7.

  1. Selected configuration interaction with truncation energy error and application to the Ne atom.

    PubMed

    Bunge, Carlos F

    2006-07-07

    Selected configuration interaction (SCI) for atomic and molecular electronic structure calculations is reformulated in a general framework encompassing all CI methods. The linked cluster expansion is used as an intermediate device to approximate CI coefficients B(K) of disconnected configurations (those that can be expressed as products of combinations of singly and doubly excited ones) in terms of CI coefficients of lower-excited configurations where each K is a linear combination of configuration-state-functions (CSFs) over all degenerate elements of K. Disconnected configurations up to sextuply excited ones are selected by Brown's energy formula, Delta E(K) = (E-H(KK))B(K)2/(1-B(K)2), with B(K) determined from coefficients of singly and doubly excited configurations. The truncation energy error from disconnected configurations, Delta E(dis), is approximated by the sum of Delta E(K)s of all discarded Ks. The remaining (connected) configurations are selected by thresholds based on natural orbital concepts. Given a model CI space M, a usual upper bound E(S) is computed by CI in a selected space S, and E(M) = E(S) + Delta E(dis) + delta E, where delta E is a residual error which can be calculated by well-defined sensitivity analyses. An SCI calculation on Ne ground state featuring 1077 orbitals is presented. Convergence to within near spectroscopic accuracy (0.5 cm(-1)) is achieved in a model space M of 1.4 x 10(9) CSFs (1.1 x 10(12) determinants) containing up to quadruply excited CSFs. Accurate energy contributions of quintuples and sextuples in a model space of 6.5 x 10(12) CSFs are obtained. The impact of SCI on various orbital methods is discussed. Since Delta E(dis) can readily be calculated for very large basis sets without the need of a CI calculation, it can be used to estimate the orbital basis incompleteness error. A method for precise and efficient evaluation of E(S) is taken up in a companion paper.

  2. Natural orbitals from single and double excitation configuration interaction wave functions: their use in second-order configuration interaction and wave functions incorporating limited triple and quadruple excitations

    NASA Astrophysics Data System (ADS)

    Grev, Roger S.; Schaefer, Henry F., III

    1992-05-01

    As an alternative to orbitals obtained from a molecular complete-active-space self-consistent-field (CASSCF) wave function, we have investigated the use of natural orbitals (NOs) obtained from configuration interaction (CI) wave functions including all single and double excitations (CISD) for use in multireference CI (MRCI) studies. The specific MRCI methods investigated are (1) second-order CI (SOCI), which includes all single and double excitations with respect to a full CI in the valence space and (2) a wave function that includes all single and double excitations out of a valence space CISD reference function. The latter wave function can also be described as a single-double-triple-quadruple excitation CI in which only two electrons are allowed to simultaneously reside outside of the valence space, ``which we call CISD[TQ].'' Comparison is made with CASSCF-SOCI and full CI results for NH2 (2B1), CH3 (2A`2), and SiH2 (1B1) at equilibrium bond distances (Re) 1.5 and 2.0Re, and with full CI results for the dissociation energy of N2. The dissociation energies of N2 and C2 are also obtained using large atomic natural orbital basis sets and the results compared to CASSCF-SOCI and internally contracted MRCI results. In all, the MRCI results with CISD NOs are very similar to the CASSCF-MRCI results, and at geometries where the reference wave function is dominant, the relatively compact CISD[TQ] method yields results that are very close to SOCI. In addition to their ease of generation, the CISD NOs offer the added advantage of allowing for truncation of the CI configuration list on an orbital basis by simply deleting high-lying virtual orbitals. The errors introduced by this truncation are almost quantitatively obtained at the CISD level of theory.

  3. 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.

  4. Efficient evaluation of configuration interaction analytic energy second derivatives: Application to hydrogen thioperoxide, HSOH

    SciTech Connect

    Lee, T.J.; Handy, N.C.; Rice, J.E.; Scheiner, A.C.; Schaefer H.F. III

    1986-10-01

    We present an efficient reformulation of the analytic configuration interaction (CI) energy second derivative. Specifically, the Z-vector method of Handy and Schaefer is used to avoid solving the second order coupled perturbed Hartree--Fock (CPHF) equations. We have incorporated translational--rotational invariance into the new method. We present a more efficient method for the evaluation of the Y matrix contribution. The procedure which has been implemented can accommodate very large basis sets and CI expansions for any general restricted Hartree--Fock (RHF) reference wave function. As a test case, we apply the new procedure to the HSOH molecule using a double zeta plus polarization basis set. This leads to 50 contracted Gaussian basis functions and 116 403 configurations in the CI expansion. Harmonic vibrational frequencies and infrared intensities are predicted for HSOH and its deuterated isotopomers. The analytic method described herein requires only 56% of the central processor unit time used by a numerical method.

  5. The efficient evaluation of configuration interaction analytic energy second derivatives: Application to hydrogen thioperoxide, HSOH

    NASA Astrophysics Data System (ADS)

    Lee, Timothy J.; Handy, Nicholas C.; Rice, Julia E.; Scheiner, Andrew C.; Schaefer, Henry F., III

    1986-10-01

    We present an efficient reformulation of the analytic configuration interaction (CI) energy second derivative. Specifically, the Z-vector method of Handy and Schaefer is used to avoid solving the second order coupled perturbed Hartree-Fock (CPHF) equations. We have incorporated translational-rotational invariance into the new method. We present a more efficient method for the evaluation of the Y matrix contribution. The procedure which has been implemented can accommodate very large basis sets and CI expansions for any general restricted Hartree-Fock (RHF) reference wave function. As a test case, we apply the new procedure to the HSOH molecule using a double zeta plus polarization basis set. This leads to 50 contracted Gaussian basis functions and 116 403 configurations in the CI expansion. Harmonic vibrational frequencies and infrared intensities are predicted for HSOH and its deuterated isotopomers. The analytic method described herein requires only 56% of the central processor unit time used by a numerical method.

  6. 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.

  7. ProPose: a docking engine based on a fully configurable protein-ligand interaction model.

    PubMed

    Seifert, Markus H J; Schmitt, Frank; Herz, Thomas; Kramer, Bernd

    2004-12-01

    Virtual high-throughput screening of molecular databases and in particular high-throughput protein-ligand docking are both common methodologies that identify and enrich hits in the early stages of the drug design process. Current protein-ligand docking algorithms often implement a program-specific model for protein-ligand interaction geometries. However, in order to create a platform for arbitrary queries in molecular databases, a new program is desirable that allows more manual control of the modeling of molecular interactions. For that reason, ProPose, an advanced incremental construction docking engine, is presented here that implements a fast and fully configurable molecular interaction and scoring model. This program uses user-defined, discrete, pharmacophore-like representations of molecular interactions that are transformed on-the-fly into a continuous potential energy surface, allowing for the incorporation of target specific interaction mechanisms into docking protocols in a straightforward manner. A torsion angle library, based on semi-empirical quantum chemistry calculations, is used to provide minimum energy torsion angles for the incremental construction algorithm. Docking results of a diverse set of protein-ligand complexes from the Protein Data Bank demonstrate the feasibility of this new approach. As a result, the seamless integration of pharmacophore-like interaction types into the docking and scoring scheme implemented in ProPose opens new opportunities for efficient, receptor-specific screening protocols. [figure: see text]. ProPose--a fully configurable protein-ligand docking program--transforms pharmacophores into a smooth potential energy surface.

  8. 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

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

    NASA Astrophysics Data System (ADS)

    Dzuba, V. A.; Berengut, J. C.; Harabati, C.; Flambaum, V. V.

    2017-01-01

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

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

    PubMed

    Schriber, Jeffrey B; Evangelista, Francesco A

    2016-04-28

    We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the determinant space is expanded and coarse grained until self-consistency. Two importance criteria control the selection process and tune the ACI to a user-defined level of accuracy. The ACI is shown to yield potential energy curves of N2 with nearly constant errors, and it predicts singlet-triplet splittings of acenes up to decacene that are in good agreement with the density matrix renormalization group.

  11. 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.

  12. 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.

  13. 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.

  14. Size-consistent self-consistent configuration interaction from a complete active space

    NASA Astrophysics Data System (ADS)

    Ben Amor, Nadia; Maynau, Daniel

    1998-04-01

    The size-consistent self-consistent (SC) 2 method is based on intermediate Hamiltonians and ensures size-extensivity of any configuration interaction (CI) by correcting its diagonal elements. In this work, an (SC) 2 dressing is proposed on a complete active space SDCI. This approach yields a more efficient code which can treat larger multireference problems. Tests are proposed on the potential energy curve of F 2, the bond stretching of water and the inclusion of an Be atom in the H 2 molecule. Comparisons with approximate methods such as average quadratic coupled cluster (AQCC) are presented. AQCC appears as a good approximation to (SC) 2.

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

    NASA Astrophysics Data System (ADS)

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

    2008-11-01

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

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

    SciTech Connect

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

    1994-04-01

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

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

    SciTech Connect

    Krause, Pascal; Sonk, Jason A.; Schlegel, H. Bernhard

    2014-05-07

    Ionization rates of molecules have been modeled with time-dependent configuration interaction simulations using atom centered basis sets and a complex absorbing potential. The simulations agree with accurate grid-based calculations for the ionization of hydrogen atom as a function of field strength and for charge resonance enhanced ionization of H{sub 2}{sup +} as the bond is elongated. Unlike grid-based methods, the present approach can be applied to simulate electron dynamics and ionization in multi-electron polyatomic molecules. Calculations on HCl{sup +} and HCO{sup +} demonstrate that these systems also show charge resonance enhanced ionization as the bonds are stretched.

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

    NASA Astrophysics Data System (ADS)

    Schriber, Jeffrey B.; Evangelista, Francesco A.

    2016-04-01

    We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the determinant space is expanded and coarse grained until self-consistency. Two importance criteria control the selection process and tune the ACI to a user-defined level of accuracy. The ACI is shown to yield potential energy curves of N2 with nearly constant errors, and it predicts singlet-triplet splittings of acenes up to decacene that are in good agreement with the density matrix renormalization group.

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

    SciTech Connect

    Pachuilo, Andrew R; Ragan, Eric; Goodall, John R

    2016-01-01

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

  20. A Lanczos-chain driven approach for calculating damped vibrational configuration interaction response functions

    NASA Astrophysics Data System (ADS)

    Hansen, Mikkel Bo; Seidler, Peter; Győrffy, Werner; Christiansen, Ove

    2010-09-01

    We present an approach based on the Lanczos method for calculating the vibrational configuration interaction response functions necessary for evaluating the pure vibrational contributions to the polarizabilities and first hyperpolarizabilities of molecules. The method iteratively builds a tridiagonal representation of the central response matrix, which is subsequently used for solving the response equations. From the same chain, the response functions can be evaluated approximately for any frequency as well as using any complex damping factor. Applications to formaldehyde, cyclopropene, and uracil illustrate the concepts presented.

  1. 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.

  2. 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

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

    PubMed

    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

  4. The propulsion of two flapping foils with tandem configuration and vortex interactions

    NASA Astrophysics Data System (ADS)

    Xu, G. D.; Duan, W. Y.; Xu, W. H.

    2017-09-01

    The propulsive performance of two flapping foils with the tandem configuration has been analysed. The trajectories of the foils are prescribed with typical propulsive motions. The hind foil performs oscillatory motion in the wake of the fore foil. The local flow around the hind foil and the effective attack angle have been changed by the vortex street. The velocity potential theory and the boundary element method are introduced to study the interactions of the vortices and the foils. The propulsive performance of the tandem flapping foils is affected significantly when various longitudinal distances and phase differences are adopted. The typical vortex interaction modes are investigated in terms of global phase shift. The thrust coefficient and the propulsive efficiency of tandem NACA0012 foils at typical global phases are analysed. The optimal global phase shifts for the highest thrust and highest efficiency have been found.

  5. 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.

  6. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-08-01

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

  8. 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.

  9. 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

  10. 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.

  11. Communications: Survival of the fittest: accelerating convergence in full configuration-interaction quantum Monte Carlo.

    PubMed

    Cleland, Deidre; Booth, George H; Alavi, Ali

    2010-01-28

    We provide a very simple adaptation of our recently published quantum Monte Carlo algorithm in full configuration-interaction (Slater determinant) spaces which dramatically reduces the number of walkers required to achieve convergence. A survival criterion is imposed for newly spawned walkers. We define a set of initiator determinants such that progeny of walkers spawned from such determinants onto unoccupied determinants are able to survive, while the progeny of walkers not in this set can survive only if they are spawned onto determinants which are already occupied. The set of initiators is originally defined to be all determinants constructable from a subset of orbitals, in analogy with complete-active spaces. This set is dynamically updated so that if a noninitiator determinant reaches an occupation larger than a preset limit, it becomes an initiator. The new algorithm allows sign-coherent sampling of the FCI space to be achieved with relatively few walkers. Using the N(2) molecule as an illustration, we show that rather small initiator spaces and numbers of walkers can converge with submilliHartree accuracy to the known full configuration-interaction (FCI) energy (in the cc-pVDZ basis), in both the equilibrium geometry and the multiconfigurational stretched case. We use the same method to compute the energy with cc-pVTZ and cc-pVQZ basis sets, the latter having an FCI space of over 10(15) with very modest computational resources.

  12. 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.

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

    DOE PAGES

    Shan, Hongzhang; Williams, Samuel; Johnson, Calvin; ...

    2015-11-20

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

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

    SciTech Connect

    Shan, Hongzhang; Williams, Samuel; Johnson, Calvin; McElvain, Kenneth; Ormand, W. Erich

    2015-11-20

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

  15. The calculation of adiabatic-connection curves from full configuration-interaction densities: two-electron systems.

    PubMed

    Teale, A M; Coriani, S; Helgaker, T

    2009-03-14

    The Lieb formulation of density-functional theory is briefly reviewed and its straightforward generalization to arbitrary electron-electron interaction strengths discussed, leading to the introduction of density-fixed and potential-fixed adiabatic connections. An iterative scheme for the calculation of the Lieb functionals under the appropriate constraints is outlined following the direct optimization approach of Wu and Yang [J. Chem. Phys. 118, 2498 (2003)]. First- and second-order optimization schemes for the calculation of accurate adiabatic-connection integrands are investigated and compared; the latter is preferred both in terms of computational efficiency and accuracy. The scheme is applicable to systems of any number of electrons. However, to determine the accuracy that may be achieved, the present work focuses on two-electron systems for which a number of simplifications may be exploited. The procedure is applied to the helium isoelectronic series and the H(2) molecule. The resulting adiabatic-connection curves yield the full configuration-interaction exchange-correlation energies extrapolated to the basis-set limit. The relationship between the Kohn-Sham and natural orbitals as functions of the electron-electron interaction strength is explored in detail for H(2). The accuracy with which the exchange-correlation contributions to the modified local potential can be determined is discussed. The new accurate adiabatic-connection curves are then compared with some recently investigated approximate forms calculated using accurate full configuration-interaction input data. This study demonstrates that the adiabatic-connection integrand may be determined accurately and efficiently, providing important insights into the link between the Kohn-Sham and traditional quantum-chemical treatments of the exchange-correlation problem in electronic-structure theory.

  16. 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.

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

    PubMed

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

    2016-01-01

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

  18. 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).

  19. Radiative opacities and configuration interaction effects of hot iron plasma using a detailed term accounting model

    NASA Astrophysics Data System (ADS)

    Jin, Fengtao; Zeng, Jiaolong; Yuan, Jianmin

    2003-12-01

    We have calculated the radiative opacities of iron plasma in local thermodynamic equilibrium using a detailed term accounting model. The extensive atomic data are obtained by multiconfiguration Hartree-Fock (MCHF) method, with Breit-Pauli relativistic corrections. Extensive configuration interaction (CI) has been included based on LS coupling to obtain energy levels and the bound-bound transition cross sections. A detailed configuration accounting model is applied to evaluate the bound-free absorption cross sections. We simulate two experimental transmission spectra [G. Winhart et al., Phys. Rev. E 53, R1332 (1996); P. T. Springer et al., J. Quant. Spectrosc. Radiat. Transf. 58, 927 (1997)] to verify our calculation model, one is at a temperature of 22 eV and a density of 10-2 g/cm3 and the other is at a temperature of 20 eV and a lower density of 10-4 g/cm3. It is shown that the strong CI can effectively change the oscillator strengths in contrast to the single configuration HF method. For both of the two simulated transmission spectra good agreement is obtained between the present MCHF results and the experimental data. Spectrally resolved opacities and Planck and Rosseland mean opacities are also calculated. For the isothermal sequence of T=20 eV, when the density decreases from 10-2 to 10-5 g/cm3, the linewidth also decreases so that the iron transition arrays show more discrete line structures and the linewidth becomes very important to the Rosseland mean opacity.

  20. 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.

  1. 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.

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

    PubMed

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

    2013-01-10

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

  3. Calculation of excited-state properties using general coupled-cluster and configuration-interaction models.

    PubMed

    Kállay, Mihály; Gauss, Jürgen

    2004-11-15

    Using string-based algorithms excitation energies and analytic first derivatives for excited states have been implemented for general coupled-cluster (CC) models within CC linear-response (LR) theory which is equivalent to the equation-of-motion (EOM) CC approach for these quantities. Transition moments between the ground and excited states are also considered in the framework of linear-response theory. The presented procedures are applicable to both single-reference-type and multireference-type CC wave functions independently of the excitation manifold constituting the cluster operator and the space in which the effective Hamiltonian is diagonalized. The performance of different LR-CC/EOM-CC and configuration-interaction approaches for excited states is compared. The effect of higher excitations on excited-state properties is demonstrated in benchmark calculations for NH(2) and NH(3). As a first application, the stationary points of the S(1) surface of acetylene are characterized by high-accuracy calculations.

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

    PubMed

    Overy, Catherine; Booth, George H; Blunt, N S; Shepherd, James J; 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.

  5. 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.

  6. 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.

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

    NASA Astrophysics Data System (ADS)

    Bouř, Petr

    2001-09-01

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

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2010-02-01

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

  14. Configuration interaction study of electronic structures of CdCl including spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    Zhao, Shutao; Cui, Jicheng; Li, Rui; Yan, Bing

    2017-06-01

    Adiabatic potential energy curves (PECs) and the dipole moments (DMs) for the 14 low-lying Λ-S states of CdCl were computed at configuration interaction method including Davidson correction (+Q). To quantitatively evaluate the spin-orbit coupling (SOC) effect, the SOC integrals involving the X2Σ+ and 22Σ+ were investigated. The spectroscopic constants of 9 bound Λ-S states and 4 lowest bound Ω states were derived. Moreover, the radiative lifetimes of the vibrational levels of bound states were predicted for the first time. Finally, the feasibility and challenges of laser cooling of CdCl were discussed based on a three-laser cooling scheme.

  15. Selected configuration interaction method using sampled first-order corrections to wave functions

    NASA Astrophysics Data System (ADS)

    Ohtsuka, Yuhki; Hasegawa, Jun-ya

    2017-07-01

    A new selected configuration interaction (CI) method was proposed for the potential energy surfaces of quasi-degenerate and excited states. Slater determinants are generated by sampling the first-order corrections to the target-state wave functions using the quantum Monte Carlo method in determinant space. As in the Monte Carlo (MC) CI method, the wave function is improved at each iteration by generating new determinants and applying a pruning step. Compared to the random generation in the MCCI calculations, the number of iterations before convergence is significantly reduced. Regarding the potential energy curves of the ground and excited states of C2, the non-parallelity errors were sufficiently small, thus indicating the method's applicability to the calculations of potential energy surfaces.

  16. Electric dipole transition moments and permanent dipole moments for spin-orbit configuration interaction wave functions

    NASA Astrophysics Data System (ADS)

    Roostaei, B.; Ermler, W. C.

    2012-03-01

    A procedure for calculating electric dipole transition moments and permanent dipole moments from spin-orbit configuration interaction (SOCI) wave functions has been developed in the context of the COLUMBUS ab initio electronic structure programs. The SOCI procedure requires relativistic effective core potentials and their corresponding spin-orbit coupling operators to define the molecular Hamiltonian, electric dipole transition moment and permanent dipole moment matrices. The procedure can be used for any molecular system for which the COLUMBUS SOCI circuits are applicable. Example applications are reported for transition moments and dipole moments for a series of electronic states of LiBe and LiSr defined in diatomic relativistic ωω-coupling.

  17. 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

  18. 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

  19. 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.

  20. 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.

  1. Spin-orbit configuration interaction calculation of the potential energy curves of iodine oxide

    SciTech Connect

    Roszak, S.; Krauss, M.; Alekseyev, A.B.; Liebermann, H.P.; Buenker, R.J.

    2000-04-06

    An ab initio configuration interaction (CI) study including spin-orbit coupling is carried out for the ground and excited states of the IO radical by employing relativistic effective core potentials. The computed spectroscopic constants are in good agreement with available experimental data, with some tendency to underestimate the strength of bonding. The first excited state, a{sup 4}{Sigma}{sup {minus}}, which has not yet been observed experimentally, is predicted to be bound by 30.1 kJ/mol and to have a significantly larger equilibrium distance than the ground state. It is split by spin-orbit interaction into 1/2 and 3/2 components, with the 1/2 component being the lower one with a calculated spin-orbit splitting of 210 cm{sup {minus}1}. The most interesting state in the low-energy IO spectrum, A{sub 1}{sup 2}{Pi}{sub 3/2}, is shown to be predissociated due to interaction with a number of repulsive electronic states. Predissociation of the A{sup 1}, {nu}{prime} = 0, 1 vibrational levels is attributed to a fairly weak spin-orbit coupling with the {sup 2}{Delta}{sub 3/2} state, while rotationally dependent predissociation of the {nu}{prime} = 2 level is explained by the coupling with the 1/2(III) state having mainly {sup 2}{Sigma}{sup {minus}} character. Strong predissociation of the {nu}{prime} {ge} 4 levels is attributed to interaction with the higher-lying {Omega} = 3/2 states, with predominantly {sup 4}{Sigma}{sup +} and {sup 4}{Delta} origin.

  2. The convergence of spin-orbit configuration interaction calculations for TlH and (113)H

    NASA Astrophysics Data System (ADS)

    Jeong Choi, Yoon; Han, Young-Ku; Lee, Yoon Sup

    2001-08-01

    To test the convergence of spin-orbit effects for molecules, the ground states of TlH and (113)H are calculated by configuration interaction(CI) calculations using relativistic effective core potentials with one-electron spin-orbit operators. The employed CI methods are the Kramers' restricted CI (KRCI) and the spin-orbit CI (SOCI) methods. The KRCI method includes the spin-orbit interactions in the generation of one-electron basis space through the use of the two-component molecular spinors obtained by the Kramers' restricted Hartree-Fock (KRHF) method, whereas the SOCI adds the spin-orbit term only at the CI level. For systems with heavy atoms, orbital relaxations due to the spin-orbit interaction could become sizable, resulting in slow convergences for the SOCI method. Spin-orbit effects on bond lengths and energies using single- and multireference CI calculations at the SOCI level of theory are evaluated and compared with KRCI results for TlH and (113)H. The spin-orbit effects on energies converge easily for TlH but slowly for (113)H. Especially, bond lengths do not converge for the seventh-row (113)H in our calculations. The present results imply that large-scale multireference SOCI calculations are necessary for some molecules to recover orbital relaxation effects due to large spin-orbit interactions in the SOCI scheme. In those cases, the KRCI scheme based upon two-component spinors will have advantages over SOCI and other one-component orbital based methods.

  3. Solvent-induced frequency shifts: configuration interaction singles combined with the effective fragment potential method.

    PubMed

    Arora, Pooja; Slipchenko, Lyudmila V; Webb, Simon P; DeFusco, Albert; Gordon, Mark S

    2010-07-01

    The simplest variational method for treating electronic excited states, configuration interaction with single excitations (CIS), has been interfaced with the effective fragment potential (EFP) method to provide an effective and computationally efficient approach for studying the qualitative effects of solvents on the electronic spectra of molecules. Three different approaches for interfacing a non-self-consistent field (SCF) excited-state quantum mechanics (QM) method and the EFP method are discussed. The most sophisticated and complex approach (termed fully self consistent) calculates the excited-state electron density with fully self-consistent accounting for the polarization (induction) energy of effective fragments. The simplest approach (method 1) includes a strategy that indirectly adds the EFP perturbation to the CIS wave function and energy via modified Hartree-Fock molecular orbitals, so that there is no direct EFP interaction with the excited-state density. An intermediate approach (method 2) accomplishes the latter in a noniterative perturbative manner. Theoretical descriptions of the three approaches are presented, and test results of solvent-induced shifts using methods 1 and 2 are compared with fully ab initio values. These comparisons illustrate that, at least for the test cases examined here, modification of the ground-state Hartree-Fock orbitals is the largest and most important factor in the calculated solvent-induced shifts. Method 1 is then employed to study the aqueous solvation of coumarin 151 and compared with experimental measurements.

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

    SciTech Connect

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

    2016-05-28

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

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

    NASA Technical Reports Server (NTRS)

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

    2017-01-01

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

  6. Multi-reference configuration interaction calculations on the systems Xe{2/+} and Xe{3/+}

    NASA Astrophysics Data System (ADS)

    Daskalopoulou, M.; Böhmer, H.-U.; Peyerimhoff, S. D.

    1990-06-01

    Potential curves for the ground (2Σ{/u +}) and the three lowest excited states of the Xe{2/+} dimer ion (2Π g ,2Π u ,2Σ{/g +}) have been calculated using pseudopotentials in MRD-CI ( multi- reference single and double excitation configuration interaction) calculations. Spin-orbit interaction — leading to the six states 1.(1/2) u , 1.(3/2) g , 1.(3/2) u , 1.(1/2) g , 2.(1/2) u , 2.(1/2) g — has been taken into account using a semiempirical technique [1]. Subsequently, starting with a relaxed Xe{2/+} ion in its ground state, the potential energy surface for the system Xe-Xe{2/+} was studied. We found that the collinear approach of the Xe atom leads to the most stable geometry. This is a linear symmetric molecule with bond lengths of 6.38 bohr. In the best T-shaped structure, the Xe atom is 7.83 bohr away from the midpoint of the Xe{2/+} ( r=6.1 bohr) dimer. The calculated binding energy of 0.25 eV for the equilibrium structure of the Xe{3/+} molecule (i.e. the linear symmetric geometry), is in very good agreement with experimental results of 0.27 ± 0.02 eV [2].

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

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

  8. 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.

  9. 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

  10. Calculation of barriers to proton transfer using variations of multiconfiguration self-consistent-field methods. II. Configuration interaction

    NASA Astrophysics Data System (ADS)

    Luth, Karl; Scheiner, Steve

    1992-11-01

    Various means are tested of including additional electron correlation into multiconfiguration self-consistent-field (MCSCF) methods for computing proton transfer potentials in HF2-, H7N2+, H3O2-, and H5O2+. Configuration interaction allowing single excitations (CIS) and configuration interaction with single + double excitations (CISD) calculations are performed following MCSCF expansion of the wave function using various different MCSCF reference wave functions. The CISD results are excellent, being fairly independent of choice of reference space although it is important that the occupied orbitals be balanced between the donor and acceptor. Localizing the occupied molecular orbitals prior to the MCSCF part of the calculation results in a further improvement since it is possible to use a smaller number of occupied orbitals and thereby allow more virtuals to be included. These results are compared to configuration interaction computations using the canonical orbitals and which are not preceded by MCSCF preparation of the wave function.

  11. 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

  12. Configuration interaction calculations of potential curves and annihilation rates for positronic complexes of alkali monoxides.

    PubMed

    Buenker, Robert J; Liebermann, Heinz-Peter

    2009-09-21

    Ab initio multireference single- and double-excitation configuration interaction calculations have been carried out to compute the potential curves and annihilation rates (ARs) of positronic molecular complexes of a series of alkali monoxides. The dissociation limit for the lowest states of these systems consists of the positive alkali ion ground state (M(+)) and the OPs (e(+)O(-)) complex formed by attaching the positron to O(-), even though the ground state of the corresponding neutral molecule always correlates with uncharged fragments (M+O). The positron affinity of the neutral oxide (2)Pi state is greater than that of (2)Sigma(+) in each case, so that the e(+)MO ground state always has (3,1)Pi symmetry, despite the fact that both KO and RbO have (2)Sigma(+) ground states. The bonding in the positronic systems is highly ionic at all internuclear distances and this causes their ARs to decrease gradually as the positive alkali ion approaches the OPs fragment.

  13. Investigation of the full configuration interaction quantum Monte Carlo method using homogeneous electron gas models.

    PubMed

    Shepherd, James J; Booth, George H; Alavi, Ali

    2012-06-28

    Using the homogeneous electron gas (HEG) as a model, we investigate the sources of error in the "initiator" adaptation to full configuration interaction quantum Monte Carlo (i-FCIQMC), with a view to accelerating convergence. In particular, we find that the fixed-shift phase, where the walker number is allowed to grow slowly, can be used to effectively assess stochastic and initiator error. Using this approach we provide simple explanations for the internal parameters of an i-FCIQMC simulation. We exploit the consistent basis sets and adjustable correlation strength of the HEG to analyze properties of the algorithm, and present finite basis benchmark energies for N = 14 over a range of densities 0.5 ≤ r(s) ≤ 5.0 a.u. A single-point extrapolation scheme is introduced to produce complete basis energies for 14, 38, and 54 electrons. It is empirically found that, in the weakly correlated regime, the computational cost scales linearly with the plane wave basis set size, which is justifiable on physical grounds. We expect the fixed-shift strategy to reduce the computational cost of many i-FCIQMC calculations of weakly correlated systems. In addition, we provide benchmarks for the electron gas, to be used by other quantum chemical methods in exploring periodic solid state systems.

  14. A study of electron affinities using the initiator approach to full configuration interaction quantum Monte Carlo.

    PubMed

    Cleland, D M; Booth, George H; Alavi, Ali

    2011-01-14

    For the atoms with Z ≤ 11, energies obtained using the "initiator" extension to full configuration interaction quantum Monte Carlo (i-FCIQMC) come to within statistical errors of the FCIQMC results. As these FCIQMC values have been shown to converge onto FCI results, the i-FCIQMC method allows similar accuracy to be achieved while significantly reducing the scaling with the size of the Slater determinant space. The i-FCIQMC electron affinities of the Z ≤ 11 atoms in the aug-cc-pVXZ basis sets are presented here. In every case, values are obtained to well within chemical accuracy [the mean absolute deviation (MAD) from the relativistically corrected experimental values is 0.41 mE(h)], and significantly improve on coupled cluster with singles, doubles and perturbative triples [CCSD(T)] results. Since the only remaining source of error is basis set incompleteness, we have investigated using CCSD(T)-F12 contributions to correct the i-FCIQMC results. By doing so, much faster convergence with respect to basis set size may be achieved for both the electron affinities and the FCIQMC ionization potentials presented in a previous paper. With this F12 correction, the MAD can be further reduced to 0.13 mE(h) for the electron affinities and 0.31 mE(h) for the ionization potentials.

  15. Full Configuration Interaction Excitations of Ethene and Butadiene: Resolution of an Ancient Question.

    PubMed

    Daday, Csaba; Smart, Simon; Booth, George H; Alavi, Ali; Filippi, Claudia

    2012-11-13

    We employ the recently developed full configuration interaction quantum Monte Carlo (FCIQMC) method to compute the π → π* vertical excitation energies of ethene and all-trans butadiene. These excitations have been the subject of extensive theoretical studies, and their location with respect to the corresponding absorption band maximum is the source of a long lingering debate. Here, we reliably estimate the vertical excitations of ethene and butadiene by performing FCIQMC calculations for spaces as large as 10(18) and 10(29) Slater determinants, respectively. For ethene, we obtain a vertical excitation energy in the range 7.89-7.96 eV, depending on the particular equilibrium ground-state geometry employed, and definitely higher than the absorption maximum located at 7.66 eV. For the computationally more challenging case of butadiene, our calculations provide a robust estimate of about 6.3 eV for this excitation, that is, 0.4 eV higher than the corresponding absorption band maximum. Our FCIQMC excitation energies represent a reliable benchmarking reference for future calculations.

  16. 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.

  17. 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.

  18. Interaction between a tubular beam of charged particles and a dispersive metamaterial of cylindrical configuration

    NASA Astrophysics Data System (ADS)

    Averkov, Yu. O.; Prokopenko, Yu. V.; Yakovenko, V. M.

    2017-07-01

    The interaction between a tubular beam of charged particles and a dispersive metamaterial of cylindrical configuration has been investigated theoretically. This metamaterial may have negative permittivity and negative permeability simultaneously over a certain frequency range where it behaves like a left-handed metamaterial. The dispersion equation for the eigenmodes spectra of a metamaterial and the coupled modes spectra of the system have been derived and numerically analyzed. It has been found that the absolute beam instability of bulk-surface waves occurs because of peculiarities of the eigenmodes spectra of a left-handed metamaterial. Specifically, the resonant frequency behavior of the permeability causes the emergence of the sections of dispersion curves with anomalous dispersion. It has been demonstrated that the symmetric bulk-surface mode with two field variations along the cylinder radius possesses the maximum value of instability increment. The obtained results allow us to propose the left-handed metamaterial as the delaying medium in oscillators of electromagnetic radiation without a need to provide an additional feedback in the system just as in a backward-wave tube.

  19. Recovering dynamic correlation in spin flip configuration interaction through a difference dedicated approach

    NASA Astrophysics Data System (ADS)

    Chien, Alan D.; Zimmerman, Paul M.

    2017-01-01

    This article introduces the restricted-active-space n-spin flip configuration interaction models, RAS(S)-SF and RAS(S,2h,2p)-SF, which provide highly correlated, yet low cost approaches for treating polyradical systems. These levels of theory add electronic degrees of freedom beyond those of previous spin flip approaches in order to achieve accurate ground and excited state energetics. The effects of additional dynamic correlation were investigated by comparing these two techniques to the prior RAS(h,p)-SF method on a variety of test systems, including multiple electronic states of methylene, tetramethyleneethane, three binuclear transition metal complexes, and a tetracene dimer. RAS(S,2h,2p)-SF significantly improves state descriptions in all cases and provides high accuracy even when using a minimal number of spin flips. Furthermore, this correlated level of theory is shown to be extensible to the large systems involved in singlet fission, where the multi-excitonic states in tetracene dimers are difficult to simulate with standard methods and therefore are still a matter of debate. Using a triple-zeta basis, the double triplet state, 1(TT), is predicted to be unbound. This result contradicts lower levels of theory and provides important insight into tetracene's ability to undergo efficient singlet fission.

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

    NASA Astrophysics Data System (ADS)

    Almora-Díaz, César X.

    2014-05-01

    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).

  1. Full configuration interaction calculation of the low lying valence and Rydberg states of BeH.

    PubMed

    Pitarch-Ruiz, J; Sánchez-Marín, J; Velasco, A M

    2008-03-01

    The all-electron full configuration interaction (FCI) vertical excitation energies for some low lying valence and Rydberg excited states of BeH are presented in this article. A basis set of valence atomic natural orbitals has been augmented with a series of Rydberg orbitals that have been generated as centered onto the Be atom. The resulting basis set can be described as 4s2p1d/2s1p (Be/H) + 4s4p3d. It allows to calculate Rydberg states up to n= {3,4,5} of the s, p, and d series of Rydberg states. The FCI vertical ionization potential for the same basis set and geometry amounts to 8.298 eV. Other properties such as FCI electric dipole and quadrupole moments and FCI transition dipole and quadrupole moments have also been calculated. The results provide a set of benchmark values for energies, wave functions, properties, and transition properties for the five electron BeH molecule. Most of the states have large multiconfigurational character in spite of their essentially single excited nature and a number of them present an important Rydberg-valence mixing that is achieved through the mixed nature of the particle MO of the single excitations.

  2. 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.

  3. 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.

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

    PubMed

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

    2017-09-02

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

  5. 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.

  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. A Locality-Based Threading Algorithm for the Configuration-Interaction Method

    DOE PAGES

    Shan, Hongzhang; Williams, Samuel; Johnson, Calvin; ...

    2017-07-03

    The Configuration Interaction (CI) method has been widely used to solve the non-relativistic many-body Schrodinger equation. One great challenge to implementing it efficiently on manycore architectures is its immense memory and data movement requirements. To address this issue, within each node, we exploit a hybrid MPI+OpenMP programming model in lieu of the traditional flat MPI programming model. Here in this paper, we develop optimizations that partition the workloads among OpenMP threads based on data locality,-which is essential in ensuring applications with complex data access patterns scale well on manycore architectures. The new algorithm scales to 256 threadson the 64-core Intelmore » Knights Landing (KNL) manycore processor and 24 threads on dual-socket Ivy Bridge (Xeon) nodes. Compared with the original implementation, the performance has been improved by up to 7× on theKnights Landing processor and 3× on the dual-socket Ivy Bridge node.« less

  8. 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.

  9. Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method.

    NASA Astrophysics Data System (ADS)

    Freed, Karl; Chaudhuri, Rajat

    2010-03-01

    The improved virtual orbital-complete active space configuration interaction (IVO-CASCI) method is extended to determine the geometry and vibrational frequencies for ground and excited electronic states using an analytical total energy gradient scheme involving both first and second order analytical derivatives. Illustrative applications consider the ground state geometries of the benzene, biphenyl, and alanine dipeptide molecules and the first excited singlet and triplet states of benzene. Comparisons with Hartree-Fock, second order Moller-Plesset perturbation theory, complete active space self-consistent field (CASSCF), and density functional theory demonstrate that the IVO-CASCI approach generally fares comparable to or better for all systems studied, demonstrating the efficacy and potential of the method. The close similarity between CASSCF and IVO-CASCI optimized geometries and the greater computational efficiency of the IVO-CASCI method suggests the replacement of CASSCF treatments by the IVO-CASCI approach which is free of the convergence problems that often plague CASSCF treatments.

  10. 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.

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

    NASA Astrophysics Data System (ADS)

    Seibt, Joachim; Sláma, Vladislav; Mančal, Tomáš

    2016-12-01

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

  12. 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.

  13. 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.

  14. 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

  15. Full configuration interaction computer simulation study of the thermodynamic and kinetic stability of hydrated dielectrons.

    PubMed

    Larsen, Ross E; Schwartz, Benjamin J

    2006-01-19

    The hydrated electron is a unique solvent-supported state comprised of an excess electron that is confined to a cavity by the surrounding water. Theoretical studies have suggested that two-electron solvent-supported states also can be formed; in particular, simulations indicate that two excess electrons could pair up and occupy a single cavity, forming a so-called hydrated dielectron. Although hydrated dielectrons have not been observed directly by experiment, their existence has been posited to explain the lack of an ionic strength effect in hydrated electron bimolecular annihilation [Schmidt, K. H.; Bartels, D. M. Chem. Phys. 1995, 190, 145]. To determine whether dielectrons may be created in the laboratory, we use thermodynamic integration (TI), combined with mixed quantum/classical molecular dynamics simulation, to examine the thermodynamic stability of hydrated electrons and dielectrons. For the dielectron calculations, we solve the two-electron quantum problem using full configuration interaction. Our results suggest that hydrated dielectrons are thermodynamically unstable relative to separated (single) hydrated electrons, although we also show that increasing the pressure could drive the equilibrium toward the formation of dielectrons. Because the simulations suggest that hydrated dielectrons are kinetically stable, we also examine a scenario for creating metstable, nonequilibrium populations of dielectrons, which involves the capture of a newly injected electron by a preexisting, equilibrated hydrated electron. These calculations, which allow for the full nonadiabatic relaxation of the injected electron, show that hydrated electrons may indeed act as trapping sites for unequilibrated electrons, so that capture may be a viable mechanism for creating dielectrons. We suggest possible experimental procedures to create such nonequilibrium hydrated dielectrons using either pulse radiolysis or ultrafast spectroscopic techniques.

  16. 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.

  17. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2014-03-01

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

  19. TIGER: A user-friendly interactive grid generation system for complicated turbomachinery and axis-symmetric configurations

    NASA Technical Reports Server (NTRS)

    Shih, Ming H.; Soni, Bharat K.

    1993-01-01

    The issue of time efficiency in grid generation is addressed by developing a user friendly graphical interface for interactive/automatic construction of structured grids around complex turbomachinery/axis-symmetric configurations. The accuracy of geometry modeling and its fidelity is accomplished by adapting the nonuniform rational b-spline (NURBS) representation. A customized interactive grid generation code, TIGER, has been developed to facilitate the grid generation process for complicated internal, external, and internal-external turbomachinery fields simulations. The FORMS Library is utilized to build user-friendly graphical interface. The algorithm allows a user to redistribute grid points interactively on curves/surfaces using NURBS formulation with accurate geometric definition. TIGER's features include multiblock, multiduct/shroud, multiblade row, uneven blade count, and patched/overlapping block interfaces. It has been applied to generate grids for various complicated turbomachinery geometries, as well as rocket and missile configurations.

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

    NASA Astrophysics Data System (ADS)

    Wierzbicki, Michal

    2017-03-01

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

  1. 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.

  2. Multireference configuration-interaction studies on the UV and photoelectron spectrum of phosgene, Cl 2CO

    NASA Astrophysics Data System (ADS)

    Hachey, M. R. J.; Grein, F.

    1997-11-01

    Multireference configuration-interaction (MR-CI) calculations, using basis sets between double to triple-zeta quality with added polarization and Rydberg functions, have been performed on the ground state and excited singlet states of phosgene, Cl 2CO, in C 2v symmetry. Vertical excitation energies and CO potential functions for the four lowest 1A 1, 1B 1, 1B 2 and 1A 2 states were calculated. On the basis of the CO potentials, the A ← X system corresponds to 1 1A2 ← X ( n O → π ∗) . The B ← X system can clearly be assigned to 2 1A1 ← X, 3 b1 → π ∗, where 3b 1 is a Cl nonbonding MO at the ground state equilibrium geometry, but changes into πCO at larger CO separations. Contrary to the situation in formaldehyde, the 3 b1 → π ∗ (π → π ∗) potential is well separated from the higher-lying n O → Rydberg potentials. On the basis of vertical excitation energies, other calculated valence transitions ( n O → σ CCl∗, 3 b1 → σ CCl∗and n Cl → π ∗) lie (vertically) in the range of the B ← X and C ← X systems. Several higher valence states are expected, but have not been found among the four lowest roots of each symmetry species calculated. The n O → 4s Rydberg transition is best associated with the D ← X system, and the n O → 4p transitions with E ← X. MR-CI calculations were also performed on low-lying states of Cl 2CO +. The maximum deviation of calculated vertical ionization energies of phosgene from those obtained via the photoelectron spectrum is 0.5 eV, much smaller than deviations based on orbital energies. The third photoelectron band is now assigned to 2a 2, and the fourth to 3b 1, opposite to the Koopmans' ordering.

  3. Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method

    NASA Astrophysics Data System (ADS)

    Chaudhuri, Rajat K.; Chattopadhyay, Sudip; Mahapatra, Uttam Sinha; Freed, Karl F.

    2010-01-01

    The improved virtual orbital-complete active space configuration interaction (IVO-CASCI) method is extended to determine the geometry and vibrational frequencies for ground and excited electronic states using an analytical total energy gradient scheme involving both first and second order analytical derivatives. Illustrative applications consider the ground state geometries of the benzene (C6H6), biphenyl (C12H10), and alanine dipeptide (CH3CONHCHCH3CONHCH3) molecules. In addition, the IVO-CASCI geometry optimization has been performed for the first excited singlet (B12u) and triplet states (B31u) of benzene to assess its applicability for excited and open-shell systems. The D6h symmetry benzene triplet optimization produces a saddle point, and a descent along the unstable mode produces the stable minimum. Comparisons with Hartree-Fock, second order Möller-Plesset perturbation theory, complete active space self-consistent field (CASSCF), and density functional theory demonstrate that the IVO-CASCI approach generally fares comparable to or better for all systems studied. The vibrational frequencies of the benzene and biphenyl molecules computed with the analytical gradient based IVO-CASCI method agree with the experiment and with other accurate theoretical estimates. Satisfactory agreement between our results, other benchmark calculations, and available experiment demonstrates the efficacy and potential of the method. The close similarity between CASSCF and IVO-CASCI optimized geometries and the greater computational efficiency of the IVO-CASCI method suggests the replacement of CASSCF treatments by the IVO-CASCI approach, which is free from the convergence problems that often plague CASSCF treatments.

  4. Juvenile maladaptive aggression: a review of prevention, treatment, and service configuration and a proposed research agenda.

    PubMed

    Connor, Daniel F; Carlson, Gabrielle A; Chang, Kiki D; Daniolos, Peter T; Ferziger, Reuven; Findling, Robert L; Hutchinson, Janice G; Malone, Richard P; Halperin, Jeffrey M; Plattner, Belinda; Post, Robert M; Reynolds, Diane L; Rogers, Kenneth M; Saxena, Kirti; Steiner, Hans

    2006-05-01

    To review prevention programs, psychosocial and psychopharmacologic treatments, and service delivery configurations for children and adolescents with maladaptive aggression. To propose a research agenda for disorders of aggression in child and adolescent psychiatry. Recent empirical studies were reviewed using searches of MEDLINE and PsycINFO (text terms: aggression, antisocial, violence, conduct, oppositional, psychosocial treatment, psychopharmacology, and prevention), relevant books, review articles, and bibliographies. Articles met the following criteria: published in an English-language, peer-reviewed journal between 1980 and 2005, included a focus on individuals < 18 years old, and included an outcome measure of relevant significance. Results of 154 randomized, controlled psychosocial treatment trials, 20 controlled psychopharmacology studies, 4 open-label medication studies, and 2 psychopharmacology meta-analyses were reviewed. Prevention programs show promise for reducing future aggression in at-risk populations. Empirical support is available for the effectiveness of multifocused psychosocial treatments in reducing aggression in children and adolescents. Atypical antipsychotics, lithium, divalproex sodium, and stimulants for conduct problems associated with attention-deficit/hyperactivity disorder have empirical support for reducing aggression in selected patient populations. Therapeutic nihilism in the treatment of aggressive children and adolescents with conduct problems is no longer warranted. Multifocused psychosocial interventions given early in life to at-risk children have the most support for effectiveness. However, treatments for children who routinely present to the child psychiatrist with already well-established disorders of aggression are neither robust nor well-established. Further research into maladaptive aggression in referred children and adolescents within and across psychiatric diagnoses is important for the field of child and

  5. 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.

  6. 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.

  7. Hylleraas-configuration-interaction nonrelativistic energies for the ¹S ground states of the beryllium isoelectronic sequence.

    PubMed

    Sims, James S; Hagstrom, Stanley A

    2014-06-14

    In a previous work, Sims and Hagstrom ["Hylleraas-configuration-interaction study of the 1 (1)S ground state of neutral beryllium," Phys. Rev. A 83, 032518 (2011)] reported Hylleraas-configuration-interaction (Hy-CI) method variational calculations for the (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 (1)S isoelectronic sequence. The best nonrelativistic energies for Be, B(+), and C(++) 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.

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

    ERIC Educational Resources Information Center

    Contreras, José

    2015-01-01

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

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

    ERIC Educational Resources Information Center

    Contreras, José

    2015-01-01

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

  10. Relativistic configuration-interaction calculations of the n=3-3 transition energies in highly charged tungsten ions

    SciTech Connect

    Chen, M. H.; Cheng, K. T.

    2011-07-15

    A large-scale relativistic configuration-interaction calculation of the n=3-3 transition energies for Ne- to Ar-like tungsten is carried out. The calculation is based on the relativistic no-pair Hamiltonian and uses finite B-spline orbitals in a cavity as basis functions. Quantum electrodynamic and mass polarization corrections are also included. Results are compared with other theories and with experiment, and are generally found to be more reliable than previous theoretical predictions.

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

    PubMed

    Saitow, Masaaki; Kurashige, Yuki; Yanai, Takeshi

    2013-07-28

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

  12. 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.

  13. Bound states of the positron with nitrile species with a configuration interaction multi-component molecular orbital approach.

    PubMed

    Tachikawa, Masanori; Kita, Yukiumi; Buenker, Robert J

    2011-02-21

    Characteristic features of the positron binding structure of some nitrile (-CN functional group) species such as acetonitrile, cyanoacetylene, acrylonitrile, and propionitrile are discussed with the configuration interaction scheme of multi-component molecular orbital calculations. This method can take the electron-positron correlation contribution into account through single electronic-single positronic excitation configurations. Our PA value of acetonitrile with the electronic 6-31++G(2df,2pd) and positronic [15s15p3d2f1g] basis set is calculated as 4.96 mhartree, which agrees to within 25% with the recent experimental value of 6.6 mhartree by Danielson et al. [Phys. Rev. Lett., 2010, 104, 233201]. Our PA values of acrylonitrile and propionitrile (5.70 and 6.04 mhartree) are the largest among these species, which is consistent with the relatively large dipole moments of the latter two systems.

  14. Coulomb and spin-orbit interaction matrix elements in the ? configuration

    NASA Astrophysics Data System (ADS)

    Lo, Edwin

    1998-11-01

    The 0953-4075/31/21/006/img2 configuration is analysed in group-theoretical terms. Starting from the table given by Condon and Odabasi for the configuration 0953-4075/31/21/006/img2, we determine a set of convenient group-theoretical basis states, and rewrite the Coulomb matrix elements in terms of this new basis. Linear combinations from the different parts of the Coulomb operators are formed such that they have simple group transformation properties in our scheme. The sequence of groups that we use is 0953-4075/31/21/006/img4, where T denotes the isospin of Simonis et al, in which electrons with the same angular momentum l but different principal quantum numbers n are accommodated by introducing the eigenvalue 0953-4075/31/21/006/img5 of 0953-4075/31/21/006/img6. Using the Wigner-Eckart theorem and selection rules on the higher symmetry groups, the tables of the Coulomb and spin-orbit matrix elements for the reconstituted operators (with simple group transformation properties) are much simplified in terms of these basis states.

  15. Conditions for circumstellar disc formation: effects of initial cloud configuration and sink treatment

    NASA Astrophysics Data System (ADS)

    Machida, Masahiro N.; Inutsuka, Shu-ichiro; Matsumoto, Tomoaki

    2014-03-01

    The formation of a circumstellar disc in collapsing cloud cores is investigated with three-dimensional magnetohydrodynamic simulations. We prepare four types of initial cloud having different density profiles and calculate their evolution with or without a sink. To investigate the effect of magnetic dissipation on disc formation, Ohmic dissipation is considered in some models. Calculations show that disc formation is very sensitive to both the initial cloud configuration and the sink treatment. The disc size considerably differs in clouds with different density profiles even when the initial clouds have almost the same mass-to-flux ratio. Only a very small disc (˜10 au in size) appears in clouds with a uniform density profile, whereas a large disc (˜100 au in size) forms in clouds with a Bonnor-Ebert density profile. In addition, a large sink accretion radius numerically impedes disc formation during the main accretion phase and tends to foster the misleading notion that disc formation is completely suppressed by magnetic braking. The protostellar outflow is also greatly affected by the sink properties. A sink accretion radius of ≲1 au and sink threshold density of ≳1013 cm-3 are necessary for investigating disc formation during the main accretion phase.

  16. Treatment of distal humeral fractures using conventional implants. Biomechanical evaluation of a new implant configuration

    PubMed Central

    2010-01-01

    Background In the face of costly fixation hardware with varying performance for treatment of distal humeral fractures, a novel technique (U-Frame) is proposed using conventional implants in a 180° plate arrangement. In this in-vitro study the biomechanical stability of this method was compared with the established technique which utilizes angular stable locking compression plates (LCP) in a 90° configuration. Methods An unstable distal 3-part fracture (AO 13-C2.3) was created in eight pairs of human cadaveric humeri. All bone pairs were operated with either the "Frame" technique, where two parallel plates are distally interconnected, or with the LCP technique. The specimens were cyclically loaded in simulated flexion and extension of the arm until failure of the construct occurred. Motion of all fragments was tracked by means of optical motion capturing. Construct stiffness and cycles to failure were identified for all specimens. Results Compared to the LCP constructs, the "Frame" technique revealed significant higher construct stiffness in extension of the arm (P = 0.01). The stiffness in flexion was not significantly different (P = 0.16). Number of cycles to failure was found significantly larger for the "Frame" technique (P = 0.01). Conclusions In an in-vitro context the proposed method offers enhanced biomechanical stability and at the same time significantly reduces implant costs. PMID:20684752

  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. Configuration interaction study of the ground and excited states of TiO2 ring structures

    NASA Astrophysics Data System (ADS)

    Tsuchiya, Takashi; Whitten, Jerry L.

    2011-03-01

    Theoretical studies of the ground and lowest excited singlet and triplet states of a series of titanium dioxide ring structures, (TiO2)2n, n = 3-9, are reported. Calculations are based on many-electron configuration theory, where energies of states and geometrical structures are determined by variational energy minimization. The lowest energy excited states correspond to excitations from oxygen 2p levels to unoccupied 3d orbitals on titanium. For each ring system, two types of excited state solutions are investigated: those that maintain periodic symmetry for individual orbitals and solutions that allow the symmetry to be broken. The latter solutions which correspond to localized states or excitons are found to be significantly lower in energy than the symmetric solutions. We compare the vertical excitation energy of these well-defined geometrical structures with size effects reported in experimental studies.

  19. 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.

  20. 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.

  1. 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.

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

    PubMed

    Krause, Pascal; Schlegel, H Bernhard

    2015-06-04

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

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

    PubMed

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

    2008-04-21

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

  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. Re-appraisal of the hyperfine-structure constants in YbF: relativistic configuration interaction approach

    NASA Astrophysics Data System (ADS)

    Naik, Deepali; Sikarwar, Manu; Nayak, Malaya K.; Ghosh, Swapan K.

    2014-11-01

    Ab initio calculation of the spin rotational Hamiltonian parameters A and Ad has been performed using a fully-relativistic restricted active space (RAS) configuration interaction (CI) method for the YbF molecule. These calculations lead to the results for the hyperfine-structure constants as A = 6725 MHz, and Ad = 86 MHz, which agree favorably well with some previous correlated calculations and experimental findings. The convergence behavior of the parameters A and Ad with respect to the size of the active space and basis set has been tested satisfactorily for the reliability of the present results (within an uncertainty of ˜7%). Further, we believe that the theoretical estimates of some symmetry violating interaction constants like Wd can also be predicted with similar accuracy using the RASCI method.

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

    NASA Astrophysics Data System (ADS)

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

    2015-06-01

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

  7. 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.

  8. 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

  9. 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}

  10. Wake interactions of panels swimming in a side-by-side configuration

    NASA Astrophysics Data System (ADS)

    Boschitsch, Birgitt; Dewey, Peter A.; Moored, Keith W.; Smits, Alexander J.

    2011-11-01

    A pair of pitching panels arranged in a side-by-side configuration are experimentally examined under free swimming conditions. The panels were pitched about their leading edges by shafts located just behind the trailing edge of a NACA 0012-64 airfoil to suppress the formation of leading edge vortices. A recirculating water channel is set with a flow speed that matches the free swimming speed of the panel system. Power measurements are used to determine the energy consumption of the panel system per distance traveled. Finite and infinite aspect ratio panels are examined for a range of Strouhal numbers, transverse panel spacings, and oscillation phase shifts between the two panels. It is found that under certain operating conditions, a pair of panels maintain a higher free swimming velocity in comparison to a single isolated panel. To assess the wake generated by the panels, digital particle image velocimetry (DPIV) and hydrogen bubble visualization are used. Supported by ONR MURI Grant N00014-08-1-0642.

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

    PubMed Central

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

    2011-01-01

    The structural and functional conversion of the nonselective NaK channel to a K+ 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+ channel selectivity filter. By using protein crystallography and channel electrophysiology, we demonstrate that the K+ 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+ permeation. Disruption of either interaction, as tested on both the NaK2K and eukaryotic Kv1.6 channels, can reduce or completely abolish K+ 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. PMID:21933962

  12. 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.

  13. 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.

  14. Dipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study

    NASA Astrophysics Data System (ADS)

    Yamamoto, Shigeyoshi; Tatewaki, Hiroshi; Saue, Trond

    2008-12-01

    A four-component relativistic study of electronic transitions in the gadolinium monofluoride molecule (GdF) is presented. The electronic spectra of GdF have been investigated with a general open-shell configuration interaction method, where active electrons are distributed among molecular spinors mainly consisting of the Gd 4f, 5d, and 6s atomic spinors. The near-degeneracy effects of these spinors on the molecular electronic structure are considered by the valence full-CI-like approach. By the magnitudes of calculated transition dipole moments, the candidates for the observable transitions were selected. The present result is complementary to our previous study based on multireference configuration interaction singles and doubles calculations, which identified the electronic excited states of GdF by comparing the calculated excitation energies and angular momenta with those given by the laser spectroscopy. The spectra of the excited states less than 3.0 eV have been refined with the help of the calculated transition probabilities. The transitions between the excited states are newly analyzed and a rearrangement is proposed.

  15. 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.

  16. 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.

  17. Treatment Heterogeneity and Individual Qualitative Interaction

    DTIC Science & Technology

    2011-08-01

    relative merits have been discussed are the low carbohydrate diet (sometimes called a reduced- glycemic -load diet) versus a more traditional portion...that compared a reduced- glycemic -load diet (RGL) and a portion controlled low fat diet. The data are a subset of data analyzed and reported in Maki...for such gene- treatment interactions that explain this heterogeneity will be fruitful (Senn 2001). Perhaps we should invest most readily in finding

  18. 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

  19. 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.

  20. Dynamics of N-configuration four-level atom interacting with one-mode cavity field

    NASA Astrophysics Data System (ADS)

    Abdel-Wahab, N. H.; Thabet, Lamia

    2014-07-01

    In this paper, a model is presented to investigate the interaction between a four-level atom and a single mode of the radiation field. The relative phase, the detuning and the Kerr-like medium are taken into consideration. The exact solution is given when the atom is initially prepared in superposition coherent state. The influences of the relative phase, and the Kerr-like medium on the collapses-revivals, the field entropy and the amplitude-squared squeezing phenomena for the considered system are examined. It is found that these parameters have important effects on the properties of these phenomena.

  1. Spin configuration of magnetic multi-layers: effect of exchange, dipolar and Dzyalozhinski-Moriya interactions.

    PubMed

    Franco, A F; Kachkachi, H

    2013-08-07

    We investigate the effect of coupling (intensity and nature), applied field, and anisotropy on the spin dynamics of a multi-layer system composed of a hard magnetic layer coupled to a soft magnetic layer through a nonmagnetic spacer. The soft layer is modeled as a stack of several atomic planes while the hard layer, of a different material, is either considered as a pinned macroscopic magnetic moment or again as a stack of atomic planes. We compute the magnetization profile and hysteresis loop of the whole multi-layer system by solving the Landau-Lifshitz equations for the net magnetic moment of each (atomic) plane. We study the competition between the intra-layer anisotropy and exchange interaction, applied magnetic field, and the interface exchange, dipolar or Dzyalozhinski-Moriya interaction. Compared with the exchange coupling, the latter two couplings present peculiar features in the magnetization profile and hysteresis loop that may help identify the nature of the interface coupling in multi-layer magnetic systems.

  2. Interaction between acoustics and subsonic ducted flow in a ramjet configuration

    NASA Astrophysics Data System (ADS)

    Gutmark, E.; Schadow, K. C.

    A subsonic ducted air flow was studied experimentally using a hot-wire anemometer and a high frequency response pressure transducer. The experiments were performed in three stages. A free jet, a jet discharged into an open and closed duct and a forced jet in a closed duct. The shear layer instability frequencies associated with the initial vortex shedding, first vortex merging, and jet-column instability were identified in the unforced cases. Subsequently, the interaction of the jet flow with the first longitudinal pressure mode excited in the acoustic cavity was studied. The highest response of the jet flow to the acoustic wave was obtained when the forcing frequency matched the local most amplified frequency, for example, the first vortex merging frequency in the initial shear layer or the preferred jet frequency at the end of the potential core.

  3. General purpose computer program for interacting supersonic configurations. User's manual. [determining unsteady aerodynamic foreces

    NASA Technical Reports Server (NTRS)

    Crill, W.; Dale, B.

    1977-01-01

    The input data required to execute the computer program ISCON are described. The program generates a numerical procedure for the determination of unsteady aerodynamic forces on arbitrarily interacting wings and tails in supersonic flow. A velocity potential gradient method is used. Constant Mach number is assumed throughout the flow field. Lifting surfaces are represented by trapezoidal elements which can be generated automatically by the program. The wake field is represented by rectangular strip elements. The formulation is reviewed as well as input overview and input format. Instruction on how to use ISCON, a sample problem, and the restart feature are discussed. Program size limitations, computer program flow, and error messages are also included along with a description of the SS31 program used to compute the coefficients of surface spline.

  4. 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)

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

    PubMed

    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.

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

    SciTech Connect

    Escudero, Daniel E-mail: thiel@kofo.mpg.de; Thiel, Walter E-mail: thiel@kofo.mpg.de

    2014-05-21

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

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

    PubMed

    Escudero, Daniel; Thiel, Walter

    2014-05-21

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

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

    NASA Astrophysics Data System (ADS)

    Tsuchimochi, Takashi

    2015-10-01

    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.

  9. 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.

  10. Configuration interaction singles based on the real-space numerical grid method: Kohn-Sham versus Hartree-Fock orbitals.

    PubMed

    Kim, Jaewook; Hong, Kwangwoo; Choi, Sunghwan; Hwang, Sang-Yeon; Youn Kim, Woo

    2015-12-21

    We developed a program code of configuration interaction singles (CIS) based on a numerical grid method. We used Kohn-Sham (KS) as well as Hartree-Fock (HF) orbitals as a reference configuration and Lagrange-sinc functions as a basis set. Our calculations show that KS-CIS is more cost-effective and more accurate than HF-CIS. The former is due to the fact that the non-local HF exchange potential greatly reduces the sparsity of the Hamiltonian matrix in grid-based methods. The latter is because the energy gaps between KS occupied and virtual orbitals are already closer to vertical excitation energies and thus KS-CIS needs small corrections, whereas HF results in much larger energy gaps and more diffuse virtual orbitals. KS-CIS using the Lagrange-sinc basis set also shows a better or a similar accuracy to smaller orbital space compared to the standard HF-CIS using Gaussian basis sets. In particular, KS orbitals from an exact exchange potential by the Krieger-Li-Iafrate approximation lead to more accurate excitation energies than those from conventional (semi-) local exchange-correlation potentials.

  11. 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.

  12. Plasma-weld pool interaction in tungsten inert-gas configuration

    NASA Astrophysics Data System (ADS)

    Mougenot, J.; Gonzalez, J.-J.; Freton, P.; Masquère, M.

    2013-04-01

    A three-dimensional (3D) transient model of a transferred argon arc in interaction with an anode material is presented and the results discussed. The model based on a finite volume method is developed using the open software @Saturne distributed by Electricité de France. The 3D model includes the characterization of the plasma gas and of the work piece with a current continuity resolution in the whole domain. Transport and thermodynamic properties are dependent on the local temperature and on the vapours emitted by the eroded material due to the heat flux transferred by the plasma. Drag force, Marangoni force, Laplace and gravity forces are taken into account on the weld pool description. The plasma and the weld pool characteristics are presented and compared with experimental and theoretical results from the literature. For a distance between the two electrodes of d = 5 mm and an applied current intensity of I = 200 A, the vapour concentration is weak. The influence of the parameters used in the Marangoni formulation is highlighted. Finally, in agreement with some authors, we show with this global transient 3D model that it is not necessary to include the voltage drop in the energy balance.

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

    NASA Astrophysics Data System (ADS)

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

    2015-11-01

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

  14. Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory.

    PubMed

    Krisiloff, David B; Krauter, Caroline M; Ricci, Francis J; Carter, Emily A

    2015-11-10

    To treat large molecules with accurate ab initio quantum chemistry, reduced scaling correlated wave function methods are now commonly employed. Optimization of these wave functions in practice requires some approximation of the two-electron integrals. Both Cholesky decomposition (CD) and density fitting (DF) are widely used approaches to approximate these integrals. Here, we compare CD and DF for use in local multireference singles and doubles configuration interaction (LMRSDCI). DF-LMRSDCI provides less accurate total energies than CD-LMRSDCI, but both methods are accurate for energy differences. However, DF-LMRSDCI is significantly less computationally expensive than CD-LMRSDCI on the molecules tested, suggesting that DF-LMRSDCI is an efficient, often sufficiently accurate alternative to our previously reported CD-LMRSDCI method.

  15. 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.

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

    PubMed

    Krause, Pascal; Schlegel, H Bernhard

    2014-11-07

    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(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.

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

    NASA Astrophysics Data System (ADS)

    Krause, Pascal; Schlegel, H. Bernhard

    2014-11-01

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

  18. Hyperfine structures, isotope shifts, and transition rates of C II, N III, and O IV from relativistic configuration interaction calculations

    SciTech Connect

    Joensson, Per Li Jiguang; Gaigalas, Gediminas; Dong Chenzhong

    2010-05-15

    Energy levels, specific mass shift parameters, hyperfine interaction constants, Landeg{sub J} factors, and transition probabilities between computed levels are reported for C II, N III, and O IV. Results include levels belonging to 2s{sup 2}2p,2s2p{sup 2},2p{sup 3},2s{sup 2}3s,2s{sup 2}3p,2s{sup 2}3d,2s2p3s and, in the case of C II, the 2s{sup 2}4s and 2s{sup 2}4p configurations. Wavefunctions were determined using the multiconfiguration Dirac-Hartree-Fock method and account for valence, core-valence, and core-core correlation effects.

  19. Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments, and parallel distribution

    NASA Astrophysics Data System (ADS)

    Blunt, N. S.; Booth, George H.; Alavi, Ali

    2017-06-01

    We present developments in the calculation of reduced density matrices (RDMs) in the full configuration interaction quantum Monte Carlo (FCIQMC) method. An efficient scheme is described to allow storage of RDMs across distributed memory, thereby allowing their calculation and storage in large basis sets. We demonstrate the calculation of RDMs for general states by using the recently introduced excited-state FCIQMC approach [N. S. Blunt et al., J. Chem. Phys. 143, 134117 (2015)] and further introduce calculation of transition density matrices in the method. These approaches are combined to calculate excited-state dipole and transition dipole moments for heteronuclear diatomic molecules, including LiH, BH, and MgO, and initiator error is investigated in these quantities.

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

    NASA Astrophysics Data System (ADS)

    Hohenstein, Edward G.

    2016-11-01

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

  1. 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.

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

    PubMed

    Hohenstein, Edward G

    2016-11-07

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

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

    PubMed

    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 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.

  4. Performance of a new 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.; Karamitros, M.

    2014-03-01

    We have recently developed an atomistic model of the B-DNA configuration, up to the 30-nm chromatin fiber. This model is intended to be used in Monte Carlo simulations of the DNA-radiation interaction, specifically in conjunction with the Geant4-DNA extension of the Geant4 Monte Carlo toolkit. In this work, 11449 parallel chromatin fibers have been arranged within a cube mimicking a cell nucleus containing about 6.5×109 base pairs. Each atom in the model is represented by a sphere with the corresponding van der Waals radius. Direct single, double and total DNA strand break yields due to the impact of protons and alpha particles with LET ranging from 4.57 to 207.1 keV/μm have been determined. Also, the corresponding site-hit probabilities have been calculated.

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

    NASA Astrophysics Data System (ADS)

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

    2017-09-01

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

  6. 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

  7. 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

  8. 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.

  9. Configuration Analysis Tool

    NASA Technical Reports Server (NTRS)

    Merwarth, P. D.

    1983-01-01

    Configuration Analysis Tool (CAT), is information storage and report generation system for aid of configuration management activities. Configuration management is discipline composed of many techniques selected to track and direct evolution of complex systems. CAT is interactive program that accepts, organizes and stores information pertinent to specific phases of project.

  10. 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.

  11. Bottom-up configuration-interaction emulations of ultracold fermions in entangled optical plaquettes: Building blocks of unconventional superconductivity

    NASA Astrophysics Data System (ADS)

    Brandt, Benedikt B.; Yannouleas, Constantine; Landman, Uzi

    2017-04-01

    A microscopic configuration-interaction (CI) methodology is introduced to enable bottom-up Schrödinger-equation emulation of unconventional superconductivity in ultracold optical traps. We illustrate the method by exploring the properties of 6Li atoms in a single square plaquette in the hole-pairing regime and by analyzing the entanglement (symmetry preserving) and disentanglement physics (via symmetry breaking, associated with the separation of charge and spin density waves) of two coupled plaquettes in the same regime. The single-occupancy resonating valence bond states contribute only partially to the exact many-body solutions and the CI results map onto a Hubbard Hamiltonian, but not onto the double-occupancy-excluding t -J one. For the double-plaquette case, effects brought about by breaking the symmetry between two weakly interacting plaquettes, either by distorting or by tilting and detuning one of the plaquettes with respect to the other, as well as spectral changes caused by increased coupling between the two plaquettes, are explored.

  12. Ab initio no-core configuration interaction calculations of electromagnetic observables for p-shell nuclei using natural orbitals

    NASA Astrophysics Data System (ADS)

    Constantinou, Chrysovalantis; Caprio, Mark A.; Vary, James P.; Maris, Pieter

    2016-09-01

    The goal of ab initio nuclear theory is to provide quantitative predictions of nuclear observables, by solving the many-body problem starting from the internucleon interaction. The solution of the many-body problem involves large spaces with dimensions that grow fast with the number of nucleons and single-particle states included in the space. Convergence of nuclear observables in the employed space using an adequate set of single-particle orbitals is essential for making quantitative predictions. Long-range nuclear observables, such as the matrix elements of the E 2 operator, converge slowly when conventional oscillator single-particle orbitals are used for no-core configuration interaction (NCCI) calculations. Natural orbitals, obtained by diagonalizing the one-body density matrix from an initial NCCI calculation in the harmonic oscillator basis, provide accelerated convergence since they are adapted to the properties of the many-body wave function of the nucleus under study. We explore the convergence of electromagnetic observables of p-shell nuclei obtained using natural orbitals for NCCI calculations. Supported by the US DOE under Grants DE-FG02-95ER-40934, DESC0008485 (SciDAC/NUCLEI), and DE-FG02-87ER40371. Computational resources provided by NERSC (supported by US DOE Contract DE-AC02-05CH11231) and the Notre Dame Center for Research Computing.

  13. Valence ionization spectra of group six metal hexacarbonyls studied by the symmetry-adapted cluster-configuration interaction method.

    PubMed

    Fukuda, Ryoichi; Hayaki, Seigo; Nakatsuji, Hiroshi

    2009-11-07

    The valence ionization spectra up to 20 eV of group six metal carbonyls, chromium hexacarbonyl, molybdenum hexacarbonyl, and tungsten hexacarbonyl were studied by the symmetry-adapted cluster-configuration interaction (SAC-CI) method. The assignments of the spectra are given based on reliable SAC-CI calculations. The relativistic effects including the spin-orbit effects are important for the ionization spectrum of W(CO)(6). The relation between the metal-CO distance and ionization energies was examined. The lowest ionization energies of the three metal carbonyls are approximately the same because of the energy dependence of the metal-CO length and relativistic effects. In Cr(CO)(6), the Cr-CO interaction significantly increases the lowest ionization energy in comparison with Mo(CO)(6) and W(CO)(6) because of the relatively short metal-CO bond length. The relativistic effect reduces the lowest ionization energy of W(CO)(6) because the effective core potential of 5d electrons is more efficiently screened as a result of the relativistic contraction of the inner electrons.

  14. 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.

  15. Importance of the character and configuration of residues B24, B25, and B26 in insulin-receptor interactions

    SciTech Connect

    Mirmira, R.G.; Nakagawa, S.H.; Tager, H.S. )

    1991-01-25

    By use of isolated canine hepatocytes and insulin analogs prepared by trypsin-catalyzed semisynthesis, we have investigated the importance of the aromatic triplet PheB24-PheB25-TyrB26 of the COOH-terminal B-chain domain of insulin in directing the affinity of insulin-receptor interactions. Analysis of the receptor binding potencies of analogs bearing transpositions or replacements (by Tyr, D-Tyr or their corresponding 3,5-diiodo derivatives) in this region demonstrates a wide divergence in the acceptance both of configurational change (with (D-TyrB24,PheB26)insulin and (D-TyrB25,PheB26)insulin exhibiting 160 and 0.1% of the receptor binding potency of insulin, respectively) and of detailed side chain structure (with (TyrB24,PheB26)insulin and (TyrB25,PheB26)insulin exhibiting 2 and 80% of the receptor binding potency of insulin, respectively). Additional experiments addressed the solvent accessibilities of the 4 tyrosine residues of insulin and the insulin analogs at selected peptide concentrations by use of analytical radioiodination. Whereas two analogs ((TyrB25,PheB26)insulin and (D-TyrB24,PheB26)insulin) were found to undergo self aggregation, no strict correlation was found between the ability of an analog to aggregate and its potency for interaction with the insulin receptor. Related findings are discussed in terms of the interplay between side chain and main chain structure in the COOH-terminal domain of the insulin B-chain and the structural attributes of insulin that determine the affinity of insulin-receptor interactions.

  16. 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.

  17. Evaluation of titanium brackets for orthodontic treatment: Part II--The active configuration.

    PubMed

    Kusy, R P; O'grady, P W

    2000-12-01

    After each archwire was ligated into a bracket with a 0.010-in stainless steel wire, both stainless steel and beta-titanium archwires (0.017- x 0.025-in) were slid through commercially pure titanium brackets (0.018-in slot size) at 34 degrees C in both the dry and wet conditions. As controls, stainless steel archwire versus stainless steel bracket couples were used with comparable dimensions. The drawing forces were measured at 5 angulations (0 degrees, 3 degrees, 7 degrees, 9 degrees, and 11 degrees ) for 5 normal forces (nominally 0.2, 0.4, 0.6, 0.8, and 1.0 kg). Regression lines were determined for each frictional couple (P <.05). In the passive configuration, the kinetic frictional coefficients of control and test couples in the dry condition were comparable to previously reported values at 0.11 +/- 0.01 for stainless steel versus stainless steel, 0.12 +/- 0.00 for stainless steel versus titanium, and 0.26 +/- 0.02 for beta-titanium versus titanium. As the angulation was increased from 0 degrees to 11 degrees and the normal force was maintained at 0.2 kg, the resistance to sliding values increased by 208 g for stainless steel versus stainless steel, by 222 g for stainless steel versus titanium, and by 185 g for beta-titanium versus titanium. When the normal force was increased to 1.0 kg, the resistance to sliding values increased to 277 g, 246 g, and 245 g, respectively. Although resistance to sliding increased with angulation and normal force, the passive layer did not breakdown. Titanium brackets remained comparable to stainless steel brackets in the active configuration.

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

    PubMed

    Hoerner, Paul; Schlegel, H Bernhard

    2017-02-16

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

  19. 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.

  20. Black-Box Description of Electron Correlation with the Spin-Extended Configuration Interaction Model: Implementation and Assessment.

    PubMed

    Tsuchimochi, Takashi; Ten-no, Seiichiro

    2016-04-12

    In our recent Communication (J. Chem. Phys. 2016, 144, 011101), we proposed Wick's theorem for nonorthogonal determinants and applied it to spin-extended configuration interaction with singles and doubles (ECISD) based on spin-projected unrestricted Hartree-Fock (SUHF), given that SUHF is a special case of nonorthogonal CI. It was shown that ECISD is accurate for bond-dissociation processes of several representative molecules. In the present work, we give a detailed derivation of ECISD and report an efficient implementation with two physically motivated preconditioning schemes in the generalized Davidson diagonalization for ECISD, whose Hamiltonian and overlap are not diagonal dominant due to SUHF's nonorthogonal character. In the first approach, we exploit the properties of corresponding pair orbitals and spin-projection operator and rotate the spin-projected CI basis so that the Hamiltonian is approximately diagonal. The second scheme is based on the normal ordered Hamiltonian, which suggests neglecting the expensive two-particle terms in the preconditioning. To enable frozen-core approximations in ECISD, core orbitals were introduced in SUHF. We also show the validity of our method with various numerical examples for static correlations, apart from the left-right correlation in bond-dissociation processes: the ground state energies of the Be isoelectronic series, excitation energies of representative small molecules, and spectroscopic constants of the strongly correlated BN singlet state. Several aspects of ECISD were studied.

  1. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2014-11-01

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

  3. Full Configuration Interaction Quantum Monte Carlo and Diffusion Monte Carlo: A Comparative Study of the 3D Homogeneous Electron Gas

    NASA Astrophysics Data System (ADS)

    Shepherd, James J.; López Ríos, Pablo; Needs, Richard J.; Drummond, Neil D.; Mohr, Jennifer A.-F.; Booth, George H.; Grüneis, Andreas; Kresse, Georg; Alavi, Ali

    2013-03-01

    Full configuration interaction quantum Monte Carlo1 (FCIQMC) and its initiator adaptation2 allow for exact solutions to the Schrödinger equation to be obtained within a finite-basis wavefunction ansatz. In this talk, we explore an application of FCIQMC to the homogeneous electron gas (HEG). In particular we use these exact finite-basis energies to compare with approximate quantum chemical calculations from the VASP code3. After removing the basis set incompleteness error by extrapolation4,5, we compare our energies with state-of-the-art diffusion Monte Carlo calculations from the CASINO package6. Using a combined approach of the two quantum Monte Carlo methods, we present the highest-accuracy thermodynamic (infinite-particle) limit energies for the HEG achieved to date. 1 G. H. Booth, A. Thom, and A. Alavi, J. Chem. Phys. 131, 054106 (2009). 2 D. Cleland, G. H. Booth, and A. Alavi, J. Chem. Phys. 132, 041103 (2010). 3 www.vasp.at (2012). 4 J. J. Shepherd, A. Grüneis, G. H. Booth, G. Kresse, and A. Alavi, Phys. Rev. B. 86, 035111 (2012). 5 J. J. Shepherd, G. H. Booth, and A. Alavi, J. Chem. Phys. 136, 244101 (2012). 6 R. Needs, M. Towler, N. Drummond, and P. L. Ríos, J. Phys.: Condensed Matter 22, 023201 (2010).

  4. Breaking the carbon dimer: the challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods.

    PubMed

    Booth, George H; Cleland, Deidre; Thom, Alex J W; Alavi, Ali

    2011-08-28

    The full configuration interaction quantum Monte Carlo (FCIQMC) method, as well as its "initiator" extension (i-FCIQMC), is used to tackle the complex electronic structure of the carbon dimer across the entire dissociation reaction coordinate, as a prototypical example of a strongly correlated molecular system. Various basis sets of increasing size up to the large cc-pVQZ are used, spanning a fully accessible N-electron basis of over 10(12) Slater determinants, and the accuracy of the method is demonstrated in each basis set. Convergence to the FCI limit is achieved in the largest basis with only O[10(7)] walkers within random errorbars of a few tenths of a millihartree across the binding curve, and extensive comparisons to FCI, CCSD(T), MRCI, and CEEIS results are made where possible. A detailed exposition of the convergence properties of the FCIQMC methods is provided, considering convergence with elapsed imaginary time, number of walkers and size of the basis. Various symmetries which can be incorporated into the stochastic dynamic, beyond the standard abelian point group symmetry and spin polarisation are also described. These can have significant benefit to the computational effort of the calculations, as well as the ability to converge to various excited states. The results presented demonstrate a new benchmark accuracy in basis-set energies for systems of this size, significantly improving on previous state of the art estimates.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. Potential energy curves and lifetimes of low-lying excited electronic states of CSe studied by configuration interaction method.

    PubMed

    Li, Rui; Sun, Erping; Jin, Mingxing; Xu, Haifeng; Yan, Bing

    2014-04-10

    In this work, we performed a high level ab initio study on the low-lying electronic states of CSe, utilizing MRCI+Q (the internally contracted multireference configuration interaction, and Davidson's correction) method with scalar relativistic and spin-orbit coupling effects taken into account. The potential energy curves of 18 Λ-S states associated with the lowest dissociation limit of CSe molecule, as well as those of 50 Ω states generated from the Λ-S states were computed. The spectroscopic parameters of bound states were evaluated, which agree well with existing theoretical and experimental results. With the aid of calculated spin-orbit matrix elements and the Λ-S compositional variation of the Ω states, the spin-orbit perturbations of low-lying states to the A(1)Π and a(3)Π states are analyzed. Finally, the transition dipole moments of A(1)Π, A'(1)Σ(+), a(3)Π0+, and a(3)Π1 to the ground X(1)Σ(+) state as well as the lifetimes of the four excited states were evaluated.

  11. 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.

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

    PubMed

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

    2011-12-21

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

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

    PubMed

    Zhang, Xing; Herbert, John M

    2014-08-14

    We revisit the calculation of analytic derivative couplings for configuration interaction singles (CIS), and derive and implement these couplings for its spin-flip variant for the first time. Our algorithm is closely related to the CIS analytic energy gradient algorithm and should be straightforward to implement in any quantum chemistry code that has CIS analytic energy gradients. The additional cost of evaluating the derivative couplings is small in comparison to the cost of evaluating the gradients for the two electronic states in question. Incorporation of an exchange-correlation term provides an ad hoc extension of this formalism to time-dependent density functional theory within the Tamm-Dancoff approximation, without the need to invoke quadratic response theory or evaluate third derivatives of the exchange-correlation functional. Application to several different conical intersections in ethylene demonstrates that minimum-energy crossing points along conical seams can be located at substantially reduced cost when analytic derivative couplings are employed, as compared to use of a branching-plane updating algorithm that does not require these couplings. Application to H3 near its D(3h) geometry demonstrates that correct topology is obtained in the vicinity of a conical intersection involving a degenerate ground state.

  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. Complex self-consistent field and multireference single- and double-excitation configuration interaction calculations for the 2Pi(g) resonance state of N2-.

    PubMed

    Honigmann, Michael; Buenker, Robert J; Liebermann, Heinz-Peter

    2006-12-21

    Self-consistent field and multireference single- and double-excitation configuration interaction calculations employing the complex basis function technique are carried out for the (2)Pi(g) resonance state of the N(2) (-) molecule as well as several other anionic resonance states in the neighboring energy region. The results of calculations employing the same method for the (1)S (2s(2)) state of the He atom and the (1)Sigma(g) (+) (sigma(u) (2)) state of the H(2) molecule are found to be in good agreement with those of earlier work. The present theoretical treatment has succeeded for the first time in satisfying the rigorous criterion of the complex variational principle in computing the N(2) (-) resonance states, namely, a cusp in the plots of real versus imaginary components of the corresponding complex energies has been located at each internuclear distance. On this basis, it is found that the open-shell orbital in the lowest-energy adiabatic N(2) (-) resonance state of (2)Pi(g) symmetry changes its character from quite compact at large internuclear distance to relatively diffuse for r<2.3a(0). This is in contrast to all previous theoretical treatments of this system that have not rigorously satisfied the complex variational principle in their determination of this wave function.

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

    NASA Astrophysics Data System (ADS)

    Roemelt, Michael; Maganas, Dimitrios; DeBeer, Serena; Neese, Frank

    2013-05-01

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

  17. Impact of Multileaf Collimator Configuration Parameters on the Dosimetric Accuracy of 6-MV Intensity-Modulated Radiation Therapy Treatment Plans.

    PubMed

    Petersen, Nick; Perrin, David; Newhauser, Wayne; Zhang, Rui

    2017-01-01

    The purpose of this study was to evaluate the impact of selected configuration parameters that govern multileaf collimator (MLC) transmission and rounded leaf offset in a commercial treatment planning system (TPS) (Pinnacle(3), Philips Medical Systems, Andover, MA, USA) on the accuracy of intensity-modulated radiation therapy (IMRT) dose calculation. The MLC leaf transmission factor was modified based on measurements made with ionization chambers. The table of parameters containing rounded-leaf-end offset values was modified by measuring the radiation field edge as a function of leaf bank position with an ionization chamber in a scanning water-tank dosimetry system and comparing the locations to those predicted by the TPS. The modified parameter values were validated by performing IMRT quality assurance (QA) measurements on 19 gantry-static IMRT plans. Planar dose measurements were performed with radiographic film and a diode array (MapCHECK2) and compared to TPS calculated dose distributions using default and modified configuration parameters. Based on measurements, the leaf transmission factor was changed from a default value of 0.001 to 0.005. Surprisingly, this modification resulted in a small but statistically significant worsening of IMRT QA gamma-index passing rate, which revealed that the overall dosimetric accuracy of the TPS depends on multiple configuration parameters in a manner that is coupled and not intuitive because of the commissioning protocol used in our clinic. The rounded leaf offset table had little room for improvement, with the average difference between the default and modified offset values being -0.2 ± 0.7 mm. While our results depend on the current clinical protocols, treatment unit and TPS used, the methodology used in this study is generally applicable. Different clinics could potentially obtain different results and improve their dosimetric accuracy using our approach.

  18. 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.

  19. 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

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Study on spectroscopic parameters and molecular constants of HC1(X1Σ+) molecule by using multireference configuration interaction approach

    NASA Astrophysics Data System (ADS)

    Zhang, Xiao-Niu; Shi, De-Heng; Zhang, Jin-Ping; Zhu, Zun-Lüe; Sun, Jin-Feng

    2010-05-01

    Equilibrium internuclear separations, harmonic frequencies and potential energy curves (PECs) of HC1(X1Σ+) molecule are investigated by using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with a series of correlation-consistent basis sets in the valence range. The PECs are all fitted to the Murrell-Sorbie function, and they are used to accurately derive the spectroscopic parameters (De, D0, ωeχe, αe and Be). Compared with the available measurements, the PEC obtained at the basis set, aug-cc-pV5Z, is selected to investigate the vibrational manifolds. The constants D0, De, Re, ωe, ωeχe, αe and Be at this basis set are 4.4006 eV, 4.5845 eV, 0.12757 nm, 2993.33 cm-1, 52.6273 cm-1, 0.2981 cm-1 and 10.5841 cm-1, respectively, which almost perfectly conform to the available experimental results. With the potential determined at the MRCI/aug-cc-pV5Z level of theory, by numerically solving the radial Schrödinger equation of nuclear motion in the adiabatic approximation, a total of 21 vibrational levels are predicted. Complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are reproduced, which are in excellent agreement with the available Rydberg-Klein-Rees data. Most of these theoretical vibrational manifolds are reported for the first time to the best of our knowledge.

  5. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2017-08-01

    A new synchrotron-based study of the photoelectron spectrum (PES) of difluoromethane is interpreted by an ab initio analysis of the ionic states, which includes Franck-Condon (FC) factors. Double differentiation of the spectrum leads to significant spectral sharpening; the vibrational structure observed is now measured with greater accuracy than in previous studies. Several electronic structure methods are used, including equation of motion coupled cluster calculations with single and double excitations (EOM-CCSD), its ionization potential variant EOM-IP-CCSD, 4th order Møller-Plesset perturbation theory (MP4SDQ) configuration interaction (CI), and complete active space self-consistent-field (CASSCF) methods. The adiabatic ionization energies (AIEs) confirm the assignments as band I, one state 12B1 (12.671 eV); band II, three states, 12B2 (14.259) < 12A1 (15.030) < 12A2 (15.478 eV); and band III, three states, 22B2 (18.055) < 22A1 (18.257) < 22B1 (18.808 eV). The three ionizations in each of the bands II and III lead to selective line broadening of the PES structure, which is attributed to vibronic overlap. The apparent lack of a vibrational structure attributable to both the 12A1 and 22A1 states in the PES arises from line broadening with the preceding states 12B2 and 22B2, respectively. Although these 2A1 states clearly overlap with their adjacent higher IE, some vibrational structure is observed on the higher IE. The effects of vibronic coupling are evident since the observed structure does not fit closely with the calculated Born-Oppenheimer FC profiles. Correlation of the lowest group of four AIEs in the PES of other members of the CH2X2 group, where X = F, Cl, Br, and I, clearly indicate these effects are more general.

  7. Symmetry-adapted-cluster/symmetry-adapted-cluster configuration interaction methodology extended to giant molecular systems: Ring molecular crystals

    NASA Astrophysics Data System (ADS)

    Nakatsuji, Hiroshi; Miyahara, Tomoo; Fukuda, Ryoichi

    2007-02-01

    The symmetry adapted cluster (SAC)/symmetry adapted cluster configuration interaction (SAC-CI) methodology for the ground, excited, ionized, and electron-attached states of molecules was extended to giant molecular systems. The size extensivity of energy and the size intensivity of excitation energy are very important for doing quantitative chemical studies of giant molecular systems and are designed to be satisfied in the present giant SAC/SAC-CI method. The first extension was made to giant molecular crystals composed of the same molecular species. The reference wave function was defined by introducing monomer-localized canonical molecular orbitals (ml-CMO's), which were obtained from the Hartree-Fock orbitals of a tetramer or a larger oligomer within the electrostatic field of the other part of the crystal. In the SAC/SAC-CI calculations, all the necessary integrals were obtained after the integral transformation with the ml-CMO's of the neighboring dimer. Only singles and doubles excitations within each neighboring dimer were considered as linked operators, and perturbation selection was done to choose only important operators. Almost all the important unlinked terms generated from the selected linked operators were included: the unlinked terms are important for keeping size extensivity and size intensivity. Some test calculations were carried out for the ring crystals of up to 10 000-mer, confirming the size extensivity and size intensivity of the calculated results and the efficiency of the giant method in comparison with the standard method available in GAUSSIAN 03. Then, the method was applied to the ring crystals of ethylene and water 50-mers, and formaldehyde 50-, 100-, and 500-mers. The potential energy curves of the ground state and the polarization and electron-transfer-type excited states were calculated for the intermonomer distances of 2.8-100Å. Several interesting behaviors were reported, showing the potentiality of the present giant SAC

  8. The calculation of ionization energies by perturbation, configuration interaction and approximate coupled pair techniques and comparisons with green's function methods for Ne, H 2O and N 2

    NASA Astrophysics Data System (ADS)

    Bacskay, George B.

    1980-05-01

    The vertical valence ionization potentials of Ne, H 2O and N 2 have been calculated by Rayleigh-Schrödinger perturbation and configuration interaction methods. The calculations were carried out in the space of a single determinant reference state and its single and double excitations, using both the N and N - 1 electron Hartree-Fock orbitals as hole/particle bases. The perturbation series for the ion state were generally found to converge fairly slowly in the N electron Hartree-Fock (frozen) orbital basis, but considerably faster in the appropriate N - 1 electron RHF (relaxed) orbital basis. In certain cases, however, due to near-degeneracy effects, partial, and even complete, breakdown of the (non-degenerate) perturbation treatment was observed. The effects of higher excitations on the ionization potentials were estimated by the approximate coupled pair techniques CPA' and CPA″ as well as by a Davidson type correction formula. The final, fully converged CPA″ results are generally in good agreement with those from PNO-CEPA and Green's function calculations as well as experiment.

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

    NASA Astrophysics Data System (ADS)

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

    2017-01-01

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

  10. Getting the Weights of Lewis Structures out of Hückel Theory: Hückel Lewis Configuration Interaction (HL-CI) 1056 Stéphane Humbel

    NASA Astrophysics Data System (ADS)

    Fetterolf, Monty L.

    2007-06-01

    A method to obtain the weights of Lewis structures from Hückel calculations is presented and tested against established ab initio methods. In this article we make use of the fact that the solution of the Schrödinger equation can be written in any base. When the Hückel solution is written in the base of two Lewis structures (resonance contributors), the off-diagonal term of the corresponding Hamiltonian matrix is easily obtained and can be used to calculate the weights of each resonance contributor. This simple method creates an additional link between Hückel theory and the usual organic chemistry concepts such as Lewis structures and resonance. Because the Lewis structures can be considered as configurations, the method can be used to exemplify configuration interaction (CI) concepts with meaningful configurations, hence the name “Hückel-Lewis CI” (HL-CI).

  11. Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method

    NASA Astrophysics Data System (ADS)

    Lim, Jaechang; Choi, Sunghwan; Kim, Jaewook; Kim, Woo Youn

    2016-12-01

    To assess the performance of multi-configuration methods using exact exchange Kohn-Sham (KS) orbitals, we implemented configuration interaction singles and doubles (CISD) in a real-space numerical grid code. We obtained KS orbitals with the exchange-only optimized effective potential under the Krieger-Li-Iafrate (KLI) approximation. Thanks to the distinctive features of KLI orbitals against Hartree-Fock (HF), such as bound virtual orbitals with compact shapes and orbital energy gaps similar to excitation energies; KLI-CISD for small molecules shows much faster convergence as a function of simulation box size and active space (i.e., the number of virtual orbitals) than HF-CISD. The former also gives more accurate excitation energies with a few dominant configurations than the latter, even with many more configurations. The systematic control of basis set errors is straightforward in grid bases. Therefore, grid-based multi-configuration methods using exact exchange KS orbitals provide a promising new way to make accurate electronic structure calculations.

  12. Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method.

    PubMed

    Lim, Jaechang; Choi, Sunghwan; Kim, Jaewook; Kim, Woo Youn

    2016-12-14

    To assess the performance of multi-configuration methods using exact exchange Kohn-Sham (KS) orbitals, we implemented configuration interaction singles and doubles (CISD) in a real-space numerical grid code. We obtained KS orbitals with the exchange-only optimized effective potential under the Krieger-Li-Iafrate (KLI) approximation. Thanks to the distinctive features of KLI orbitals against Hartree-Fock (HF), such as bound virtual orbitals with compact shapes and orbital energy gaps similar to excitation energies; KLI-CISD for small molecules shows much faster convergence as a function of simulation box size and active space (i.e., the number of virtual orbitals) than HF-CISD. The former also gives more accurate excitation energies with a few dominant configurations than the latter, even with many more configurations. The systematic control of basis set errors is straightforward in grid bases. Therefore, grid-based multi-configuration methods using exact exchange KS orbitals provide a promising new way to make accurate electronic structure calculations.

  13. 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

  14. Significant change of local atomic configurations at surface of reduced activation Eurofer steels induced by hydrogenation treatments

    NASA Astrophysics Data System (ADS)

    Greculeasa, S. G.; Palade, P.; Schinteie, G.; Kuncser, A.; Stanciu, A.; Lungu, G. A.; Porosnicu, C.; Lungu, C. P.; Kuncser, V.

    2017-04-01

    Reduced-activation steels such as Eurofer alloys are candidates for supporting plasma facing components in tokamak-like nuclear fusion reactors. In order to investigate the impact of hydrogen/deuterium insertion in their crystalline lattice, annealing treatments in hydrogen atmosphere have been applied on Eurofer slabs. The resulting samples have been analyzed with respect to local structure and atomic configuration both before and after successive annealing treatments, by X-ray diffractometry (XRD), scanning electron microscopy and energy dispersive spectroscopy (SEM-EDS), X-ray photoelectron spectroscopy (XPS) and conversion electron Mössbauer spectroscopy (CEMS). The corroborated data point out for a bcc type structure of the non-hydrogenated alloy, with an average alloy composition approaching Fe0.9Cr0.1 along a depth of about 100 nm. EDS elemental maps do not indicate surface inhomogeneities in concentration whereas the Mössbauer spectra prove significant deviations from a homogeneous alloying. The hydrogenation increases the expulsion of the Cr atoms toward the surface layer and decreases their oxidation, with considerable influence on the surface properties of the steel. The hydrogenation treatment is therefore proposed as a potential alternative for a convenient engineering of the surface of different Fe-Cr based alloys.

  15. 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

    2017-09-01

    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.

  16. Conception of a novel spray tower plasma-reactor in a spatial post-discharge configuration: Pollutants remote treatment.

    PubMed

    Ferhat, Mohamed Fouad; Ghezzar, Mouffok Redouane; Smaïl, Bentaïba; Guyon, Cedric; Ognier, Stéphanie; Addou, Ahmed

    2017-01-05

    This paper describes a novel gliding Arc discharge reactor producing a non-thermal plasma at atmospheric pressure in humid air. The ionized gas is generated in a spray-tower absorber for the treatment of organic pollutants. The reactor configuration enables the plasma-degradation of micro-droplets effluents in the spatial post-discharge mode. This type of design allows to exclude the direct contact between the plasma plume and the liquid to be treated in order to avoid the liquid heating and the flame extinction problems. A hydrodynamic study coupling 'Navier-Stokes' equations and those of 'Convection-Diffusion' allowed to calculate the concentration profiles and the droplet falling velocity. The stripping of phenol was studied to valid the hydrodynamic approach. Experiences and simulations showed that after 1h of treatment, only 5% of the compound was transferred into the plasma phase. The spatiality of the novel reactor allowed a degradation rate of 100% for catechol after 38min of plasma-treatment. For 4-nitrophenol, the degradation rate reached 90% after 120min. Phenol and its by-products degradation were totally degraded by combining the spatiality of the reactor and the temporal post-discharge. A degradation mechanism was proposed and a plasmachemical reaction in relation with the pernitrous acid species was confirmed.

  17. 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.

  18. 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

  19. HIV Treatment: What is a Drug Interaction?

    MedlinePlus

    ... HIV/AIDS-related drugs, including information on drug interactions. This fact sheet is based on information from the following sources: From the U.S. Department of Health and Human Services: Guidelines for the Use of Antiretroviral Agents ...

  20. A robust quasi-simultaneous interaction method for a full potential flow with a boundary layer with application to wing/body configurations

    NASA Technical Reports Server (NTRS)

    Vanderwees, A. J.; Vanmuijden, J.

    1992-01-01

    The MATRICS flow solver calculates the inviscid transonic potential flow about a wing/body semi-configuration. At present, work is in progress to extend MATRICS to take viscous effects into account through coupling with a boundary layer solver. This solver, MATRICS-V, is based on robust calculation methods for the boundary layer, the outer wing flow and their interaction. MATRICS-V is intended for (inverse) design purposes. The boundary layer and wake are based on an integral formulation of the unsteady first order boundary layer equations, the inviscid method is the existing MATRICS potential flow solver, and the interaction algorithm is of the quasi-simultaneous type. The paper gives a progress report on the coupled potential-flow boundary-layer method for transonic wing/body configurations.

  1. Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI.

    PubMed

    Powell, Andrew D; Dattani, Nikesh S; Spada, Rene F K; Machado, Francisco B C; Lischka, Hans; Dawes, Richard

    2017-09-07

    The association/dissociation reaction path for ozone (O2 + O ↔ O3) is notoriously difficult to describe accurately using ab initio electronic structure theory, due to the importance of both strong and dynamic electron correlations. Experimentally, spectroscopic studies of the highest lying recorded vibrational states combined with the observed negative temperature dependence of the kinetics of oxygen isotope exchange reactions confirm that the reaction is barrierless, consistent with the latest potential energy surfaces. Previously reported potentials based on Davidson-corrected internally contracted multireference configuration interaction (MRCI) suffer from a spurious reef feature in the entrance channel even when extrapolated towards the complete basis set limit. Here, we report an analysis of comparisons between a variety of electronic structure methods including internally contracted and uncontracted MRCI (with and without Davidson corrections), as well as full configuration interaction quantum Monte Carlo, fixed-node diffusion Monte Carlo, and density matrix renormalization group.

  2. Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI

    NASA Astrophysics Data System (ADS)

    Powell, Andrew D.; Dattani, Nikesh S.; Spada, Rene F. K.; Machado, Francisco B. C.; Lischka, Hans; Dawes, Richard

    2017-09-01

    The association/dissociation reaction path for ozone (O2 + O ↔ O3) is notoriously difficult to describe accurately using ab initio electronic structure theory, due to the importance of both strong and dynamic electron correlations. Experimentally, spectroscopic studies of the highest lying recorded vibrational states combined with the observed negative temperature dependence of the kinetics of oxygen isotope exchange reactions confirm that the reaction is barrierless, consistent with the latest potential energy surfaces. Previously reported potentials based on Davidson-corrected internally contracted multireference configuration interaction (MRCI) suffer from a spurious reef feature in the entrance channel even when extrapolated towards the complete basis set limit. Here, we report an analysis of comparisons between a variety of electronic structure methods including internally contracted and uncontracted MRCI (with and without Davidson corrections), as well as full configuration interaction quantum Monte Carlo, fixed-node diffusion Monte Carlo, and density matrix renormalization group.

  3. 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

  4. 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

  5. Wake Characteristics and Interactions of the Canard/Wing Lifting Surface Configuration of the X-29 Forward-Swept Wing Flight Demonstrator

    DTIC Science & Technology

    1983-08-15

    Interactions that are not found in conventional aft-tail configurations. The 1/10-scale, reflection-peane model, shown in Figure 1, is used in this...8217 " ............ .. 0 1 CC•f C C C Coff ee l e#ee* .e.eeeeee~eele4, WING TIP 46% 6060CANARD T VORTEX VORTEX ::~:’% ~~ CANARD AT 00 i 1•8

  6. 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.

  7. Multi-reference Hartree-Fock configuration interaction calculations of LiH and Be using a new double-zeta atomic base.

    PubMed

    de Cerqueira Sobrinho, Antonio Moreira; de Andrade, Micael Dias; Nascimento, Marco Antônio Chaer; Malbouisson, Luiz Augusto Carvalho

    2014-08-01

    In this work, we propose new double-zeta atomic bases for the Li and Be atoms. These were obtained by applying the Hartree-Fock-Gauss generalized simulated annealing (GSA) method-a modified form of the GSA algorithm. The new bases were generated through optimization of the atomic electronic energy functional with regards to the linear combination of atomic orbitals-molecular orbital (LCAO-MO) coefficients, and exponent and contraction coefficients of the primitive Gaussian functions, simultaneously. These new bases were tested by performing calculations of the ground state energy of the Be atom, and the ground state energy and permanent electrical dipole moment of the LiH molecule, using the multi-reference Hartree-Fock (HF) configuration interaction method-a multi-reference method based on multiple HF solutions. In addition, multi-reference HF configuration interaction calculations were performed for the Be atom using the standard double-zeta, triple-zeta and polarized double-zeta bases. With the new double-zeta bases and with reduced multi-reference HF bases, it was possible to obtain lower energies than those obtained with the full configuration interaction calculations using the standard double-zeta bases and dipole moment values in close agreement with experimental values.

  8. A Large-scale Relativistic Configuration-Interaction Calculation for the 4s-4p Transition Energies of Copperlike Heavy Ions

    SciTech Connect

    Cheng, K T; Chen, M H

    2005-06-30

    The 4s-4p transition energies for high-Z copperlike ions are calculated using the relativistic configuration-interaction (RCI) method. These calculations are based on the relativistic no-pair Hamiltonian which includes Coulomb and frequency-dependent, retarded Breit interactions and use B-spline orbitals as basis functions. Mass polarization and quantum electrodynamic (QED) corrections are also calculated. The present RCI energies agree very well with results from the relativistic many-body perturbation theory. With QED corrections included, our total transition energies are in very good agreement with recent high-precision measurements.

  9. 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.

  10. The electronic states of pyridine-N-oxide studied by VUV photoabsorption and ab initio configuration interaction computations.

    PubMed

    Palmer, Michael H; Hoffmann, Søren Vrønning; Jones, Nykola C; Smith, Elliott R; Lichtenberger, Dennis L

    2013-06-07

    The first vacuum-ultraviolet absorption spectrum of pyridine-N-oxide has been obtained, and has led to the identification of nearly 30 Rydberg states. These states were identified by use of the vibrational envelope ("footprint") of the UV-photoelectron spectrum, and are based on the first to the third ionization energies (IE). The adiabatic IE order, central to the Rydberg state symmetry identification, is confirmed by multi-configuration SCF calculations as: 1(2)B1 < 1(2)B2 < 1(2)A2 < 2(2)B1. Several excited valence state equilibrium structures were determined by multi-configuration SCF and coupled cluster procedures. Multi-reference multi-root CI was used to calculate both Rydberg and valence state vertical excitation energies and oscillator strengths, which were correlated with the experimental measurements.

  11. 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.

  12. 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.

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

    PubMed

    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. 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.

  15. 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.

  16. Nonadiabatic molecular dynamics simulations of correlated electrons in solution. 1. Full configuration interaction (CI) excited-state relaxation dynamics of hydrated dielectrons.

    PubMed

    Larsen, Ross E; Schwartz, Benjamin J

    2006-05-18

    The hydrated dielectron is composed of two excess electrons dissolved in liquid water that occupy a single cavity; in both its singlet and triplet spin states there is a significant exchange interaction so the two electrons cannot be considered to be independent. In this paper and the following paper,we present the results of mixed quantum/classical molecular dynamics simulations of the nonadiabatic relaxation dynamics of photoexcited hydrated dielectrons, where we use full configuration interaction (CI) to solve for the two-electron wave function at every simulation time step. To the best of our knowledge, this represents the first systematic treatment of excited-state solvation dynamics where the multiple-electron problem is solved exactly. The simulations show that the effects of exchange and correlation contribute significantly to the relaxation dynamics. For example, spin-singlet dielectrons relax to the ground state on a time scale similar to that of single electrons excited at the same energy, but spin-triplet dielectrons relax much faster. The difference in relaxation dynamics is caused by exchange and correlation: The Pauli exclusion principle imposes very different electronic structure when the electrons' spins are singlet paired than when they are triplet paired, altering the available nonadiabatic relaxation pathways. In addition, we monitor how electronic correlation changes dynamically during nonadiabatic relaxation and show that solvent dynamics cause electron correlation to evolve quite differently for singlet and triplet dielectrons. Despite such differences, our calculations show that both spin states are stable to excited-state dissociation, but that the excited-state stability has different origins for the two spin states. For singlet dielectrons, the stability depends on whether the solvent structure can rearrange to create a second cavity before the ground state is reached. For triplet dielectrons, in contrast, electronic correlation ensures

  17. Nitric oxide interaction with insect nitrophorins and thoughts on the electron configuration of the {FeNO}6 complex.

    PubMed

    Walker, F Ann

    2005-01-01

    The nitrophorins are NO-carrying heme proteins that are found in the saliva of two species of blood-sucking insects, the kissing bug (Rhodnius prolixus) and the bedbug (Cimex lectularius). In both insects the NO is bound to the ferric form of the protein, which gives rise to Kds in the micromolar to nanomolar range, and thus upon injection of the saliva into the tissues of the victim the NO can dissociate to cause vasodilation and inhibition of platelet aggregation. The structures of the proteins from each of these insects are unique, and each has a large component of beta-sheet structure, which is unusual for heme proteins. While the Rhodnius nitrophorins increase the effectiveness of their NO-heme proteins by also binding histamine, secreted by the victim in response to the bite, to the heme, the Cimex nitrophorin does not bind histamine but rather binds two molecules of NO reversibly, one to the heme and the other to the cysteine thiolate which serves as the heme ligand in the absence of NO. This requires homolytic cleavage of the Fe-S-Cys bond, which produces an EPR-active Fe(II)-NO complex having the {FeNO}7 electron configuration. For the Rhodnius nitrophorins, the heme of the {FeNO}6 stable NO complex could have the limiting electron configurations Fe(III)-NO+ or Fe(II)-NO+. While vibrational spectroscopy suggests the latter and Mossbauer spectroscopy cannot differentiate between a purely diamagnetic Fe(II) center and a strongly antiferromagnetically coupled Fe(III)-NO* center, the strong ruffling of the heme (with alternate meso-carbons shifted significantly above and below the mean plane of the porphyrin, and concomitant shifts of the beta-pyrrole carbons above and below the mean plane of the porphyrin ring, to produce a very nonplanar porphyrin macrocycle) may suggest at least an important contribution of the latter. The strong ruffling would help to stabilize the (dxz, dyz)4(dxy)1 electron configuration of low-spin Fe(III) (but not low-spin Fe(II)), and

  18. 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.

  19. 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

  20. Local ab initio methods for calculating optical bandgaps in periodic systems. II. Periodic density fitted local configuration interaction singles method for solids.

    PubMed

    Lorenz, Marco; Maschio, Lorenzo; Schütz, Martin; Usvyat, Denis

    2012-11-28

    We present a density fitted local configuration interaction singles (CIS) method for calculating optical bandgaps in 3D-periodic systems. We employ an Ewald technique to carry out infinite lattice summations for the exciton-exciton interaction, and robust product-density specific local density fitting in direct space for the electron-hole interaction. Moreover, we propose an alternative to the usual cyclic model with Born-von Karman periodic boundary conditions, the so called Wigner-Seitz supercell truncated infinite model, which exhibits much improved convergence of the CIS excitation energy with respect to the size of the supercell. Test calculations on a series of prototypical systems demonstrate that the method at the present stage can be used to calculate the excitonic bandgaps of 3D periodic systems with up to a dozen atoms in the unit cell, ranging from wide-gap insulators to semiconductors.

  1. 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.

  2. Aptitude-treatment interaction effects in psychooncological interventions.

    PubMed

    Stulz, Niklaus; Künzler, Alfred; Barth, Jürgen; Hepp, Urs

    2014-01-01

    To examine aptitude-treatment interaction (ATI) effects in cancer patients receiving psychooncological interventions (POIs). N=36 cancer patients were treated with POI. Hierarchical linear regression was used to test two interaction effects between patient baseline characteristics (aptitudes) and process analyses of therapy sessions (treatment) on change in mental health during POI. Patients with high emotional distress did best when their therapy reduced arousal, and patients with lower emotional distress benefited most if therapists emphasized arousal induction. The interaction between the coping style of the patient (internalizing vs. externalizing) and the focus of the treatment (emotion vs. behavior) did not predict POI outcomes. The ATI effect of patient's distress and therapist's arousal induction/reduction may help therapists to make differential treatment decisions in POI. Tailoring treatments to cancer patients based on their personal characteristics may enhance the effectiveness of POI. © 2014.

  3. Complex multireference configuration interaction calculations employing a coupled diabatic representation for the 2Pi(g) resonance states of N2(-).

    PubMed

    Honigmann, Michael; Buenker, Robert J; Liebermann, Heinz-Peter

    2009-07-21

    Complex multireference configuration interaction calculations have been carried out for the lowest resonance states of (2)Pi(g) symmetry of the N(2)(-) molecule. It is shown that there is a forbidden crossing between the two lowest roots of this symmetry and that a satisfactory calculation of vibrational levels and cross sections therefore requires inclusion of both states and the coupling between them. A diabatic representation for the two (2)Pi(g) states was determined and vibronic calculations of the cross sections for vibrational excitation were carried out with a two-dimensional complex variational program.

  4. Time-dependent configuration-interaction-singles calculation of the 5 p -subshell two-photon ionization cross section in xenon

    NASA Astrophysics Data System (ADS)

    Karamatskou, Antonia; Santra, Robin

    2017-01-01

    The 5 p two-photon ionization cross section of xenon in the photon-energy range below the one-photon ionization threshold is calculated within the time-dependent configuration-interaction-singles (TDCIS) method. The TDCIS calculations are compared to random-phase-approximation calculations [Wendin et al., J. Opt. Soc. Am. B 4, 833 (1987), 10.1364/JOSAB.4.000833] and are found to reproduce the energy positions of the intermediate Rydberg states reasonably well. The effect of interchannel coupling is also investigated and found to change the cross section of the 5 p shell only slightly compared to the intrachannel case.

  5. 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.

  6. A spectroscopic investigation of Y3Al5O12:Pr3 + in translucent ceramic form: Crystal field analysis assisted by configuration-interaction

    NASA Astrophysics Data System (ADS)

    Moune, O. K.; Rabinovitch, Y.; Tétard, D.; Pham-Thi, M.; Lallier, E.; Faucher, M. D.

    2002-06-01

    This paper presents an investigation of Pr^{3+} doped in the D2 site of Y3Al5O{12} (YAG), for the first time on a translucent ceramic sample free of spurious phases, impurity or pair sites. The optical study is carried out by optical absorption, excitation, and emission by selective excitation into ^1D2 and ^3P0, at different temperatures between 20 K and 60 K, in the 4 300 23 000 cm^{-1} range. A detailed account of the line assignments is given. 67 over 91 levels of the 4f^2 configuration are determined. Several crystal field calculations within the ground configuration 4f^2 and the larger matrix 4f^2+4f6p are carried out. The energy level fit is slightly improved by configuration interaction. The ^3P2 and ^1I6 levels are strongly mixed together by the large 6th order crystal field parameters. In sintered samples with different Pr^{3+} concentrations, satellite lines with intensities increasing quadratically with the concentration are observed. A few weak lines forbidden in D2 site symmetry are observed.

  7. 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. Copyright © 2013 John Wiley & Sons, Ltd.

  8. Four-component relativistic coupled cluster and configuration interaction calculations on the ground and excited states of the RbYb molecule.

    PubMed

    Sørensen, Lasse Kragh; Knecht, Stefan; Fleig, Timo; Marian, Christel M

    2009-11-12

    We present high-level four-component coupled cluster and multireference configuration interaction calculations of potential energy curves, dipole moment, Franck-Condon factors and spectroscopic constants of the newly formed RbYb molecule. From finite-field calculations we obtain an electric dipole moment for RbYb of almost 1 D. In combination with its magnetic dipole moment this makes RbYb an excellent candidate for trapping and for studying dipolar interaction in the ultracold regime. Significant Franck-Condon factors are found between the rovibronic ground state and the lowest rovibrational levels of the first excited 2Sigma1/2+ state but also between a broad range of rovibrational levels of the 2Pi1/2 and 2Pi3/2 states. This allows for several two-step approaches to reach the rovibronic ground state after initial photoassociation.

  9. 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.

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

    PubMed

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

    2008-01-07

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

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

    NASA Astrophysics Data System (ADS)

    Knecht, Stefan; Jensen, Hans Jørgen Aa.; Fleig, Timo

    2008-01-01

    We present a parallel implementation of a string-driven general active space configuration interaction program for nonrelativistic and scalar-relativistic electronic-structure calculations. The code has been modularly incorporated in the DIRAC quantum chemistry program package. The implementation is based on the message passing interface and a distributed data model in order to efficiently exploit key features of various modern computer architectures. We exemplify the nearly linear scalability of our parallel code in large-scale multireference configuration interaction (MRCI) calculations, and we discuss the parallel speedup with respect to machine-dependent aspects. The largest sample MRCI calculation includes 1.5×109 Slater determinants. Using the new code we determine for the first time the full short-range electronic potentials and spectroscopic constants for the ground state and for eight low-lying excited states of the weakly bound molecular system (Rb-Ba)+ with the spin-orbit-free Dirac formalism and using extensive uncontracted basis sets. The time required to compute to full convergence these electronic states for (Rb-Ba)+ in a single-point MRCI calculation correlating 18 electrons and using 16 cores was reduced from more than 10days to less than 1day.

  12. 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.

  13. 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.

  14. 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.

    PubMed

    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, C6H5OH(X̃(1)A(')) + hv → C6H5OH(Ã(1)A('), B̃(1)A('')) → C6H5O(X̃(2)B1, Ã(2)B2) + H as a test case. Ab initio electronic structure data for the 1,2,3(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.

  15. 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

    NASA Astrophysics Data System (ADS)

    Zhu, Xiaolei; Yarkony, David R.

    2014-01-01

    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, C6H5OH({tilde X}{}1 A^' ) + hv → C6H5OH(tilde A{}1 A^', {tilde B}{}^1{A^' ' }) → C6H5O({tilde X}{}^2B_1, {tilde A}{}^2B_2) + H as a test case. Ab initio electronic structure data for the 1,2,31A 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.

  16. Provider-Client Interaction in Methadone Treatment Clinics in China.

    PubMed

    Li, Li; Wu, Zunyou; Cao, Xiaobin; Zhang, Linglin

    2012-04-01

    This study examines provider-client interactions in the context of methadone maintenance treatment (MMT) in China. Service providers were recruited from six methadone clinics. A total of 41 providers were enrolled in the study and participated in an assessment from February to March 2010. Descriptive and multiple regression analyses were performed. Providers with a higher level of negative attitude toward drug users were less likely than others to interact with clients. Female providers were less likely to have negative attitudes toward drug users as compared with their male counterparts. Doctors were more likely than others to have negative attitudes toward drug users. Knowledge of MMT was not related to either negative attitude toward drug users or to provider-client interaction. The findings indicate an urgent need to address the issue of provider attitudes, which can impact interactions with clients and influence efforts to maintain treatment retention and outcomes for drug users.

  17. 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.

  18. 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. Copyright © 2012 John Wiley & Sons, Ltd.

  19. 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

  20. 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.

  1. Sorption of ionized and neutral emerging trace organic compounds onto activated sludge from different wastewater treatment configurations.

    PubMed

    Hyland, Katherine C; Dickenson, Eric R V; Drewes, Jörg E; Higgins, Christopher P

    2012-04-15

    The objective of this study was to examine sorption of a suite of 19 trace organic contaminants (TOrCs) to activated sludge. Compounds examined in this study included neutral, nonionized TOrCs as well as acidic TOrCs which may carry a negative charge and basic TOrCs which may carry a positive charge at the pH of wastewater. These TOrCs were evaluated to examine how sorptive behavior might differ for TOrCs in different states of charge. Additionally, multiple sludges from geographically and operationally different wastewater treatment plants were studied to elicit how solid-phase characteristics influence TOrC sorption. Characterization of sludge solids from 6 full scale treatment facilities and 3 bench-scale reactors showed no significant difference in fraction organic carbon (f(oc)) and cation exchange capacity (CEC). Sorption experiments demonstrated that sorption of TOrCs also exhibits little variation between these different sludges. Organic carbon normalized partition coefficients (logK(oc)) were determined as a measure of sorption, and were found to correlate well with octanol-water partition coefficients (logK(ow)) for nonionized TOrCs, and logD(ow) for anionic TOrCs where logD(ow) is greater than 2. These data were used to construct a linear free energy relationship (LFER), which was comparable to existing LFERs for sorption onto sludge. No trend in sorption was apparent for the remaining anionic TOrCs or for the cationic TOrCs. These data suggest that predicting sorption to activated sludge based on K(ow) values is a reasonable approach for neutral TOrCs using existing LFERs, but electrostatic (and likely other) interactions may govern the sorptive behavior of the charged organic chemicals to sludge.

  2. 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.

  3. CAPER 2.0: an interactive, configurable, and extensible workflow-based platform to analyze data sets from the Chromosome-centric Human Proteome Project.

    PubMed

    Wang, Dan; Liu, Zhongyang; Guo, Feifei; Diao, Lihong; Li, Yang; Zhang, Xinlei; Huang, Zechi; Li, Dong; He, Fuchu

    2014-01-03

    The Chromosome-centric Human Proteome Project (C-HPP) aims to map and annotate the entire human proteome by the "chromosome-by-chromosome" strategy. As the C-HPP proceeds, the increasing volume of proteomic data sets presents a challenge for customized and reproducible bioinformatics data analyses for mining biological knowledge. To address this challenge, we updated the previous static proteome browser CAPER into a higher version, CAPER 2.0 - an interactive, configurable and extensible workflow-based platform for C-HPP data analyses. In addition to the previous visualization functions of track-view and heatmap-view, CAPER 2.0 presents a powerful toolbox for C-HPP data analyses and also integrates a configurable workflow system that supports the view, construction, edit, run, and share of workflows. These features allow users to easily conduct their own C-HPP proteomic data analyses and visualization by CAPER 2.0. We illustrate the usage of CAPER 2.0 with four specific workflows for finding missing proteins, mapping peptides to chromosomes for genome annotation, integrating peptides with transcription factor binding sites from ENCODE data sets, and functionally annotating proteins. The updated CAPER is available at http://www.bprc.ac.cn/CAPE.

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

    NASA Astrophysics Data System (ADS)

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

    2010-05-01

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

  5. Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide

    NASA Astrophysics Data System (ADS)

    Krause, Pascal; Klamroth, Tillmann; Saalfrank, Peter

    2005-08-01

    We report simulations of laser-driven many-electron dynamics by means of the time-dependent configuration interaction singles (doubles) approach. The method accounts for the correlation of ground and excited states, is capable of describing explicitly time-dependent, nonlinear phenomena, and is systematically improvable. Lithium cyanide serves as a molecular test system in which the charge distribution and hence the dipole moment are shown to be switchable, in a controlled fashion, by (a series of) laser pulses which induce selective, state-to-state electronic transitions. One focus of our time-dependent calculations is the question of how fast the transition from the ionic ground state to a specific excited state that is embedded in a multitude of other states can be made, without creating an electronic wave packet.

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

    PubMed

    Godtliebsen, Ian H; Christiansen, Ove

    2015-10-07

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

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

    SciTech Connect

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

    2016-02-07

    K-vacancy Auger states of N{sup 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.

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

    NASA Astrophysics Data System (ADS)

    Godtliebsen, Ian H.; Christiansen, Ove

    2015-10-01

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

  9. Theoretical study of the vertical excited states of benzene, pyrimidine, and pyrazine by the symmetry adapted cluster--configuration interaction method.

    PubMed

    Li, Yongjian; Wan, Jian; Xu, Xin

    2007-07-30

    The ground state and the excited states of benzene, pyrimidine, and pyrazine have been examined by using the symmetry adapted cluster-configuration interaction (SAC-CI) method. Detailed characterizations and the structures of the absorption peaks in the vacuum ultraviolet (VUV), low energy electron impact (LEEI), and electron energy loss (EEL) spectra were theoretically clarified by calculating the excitation energy and the oscillator strength for each excited state. We show that SAC-CI has the power to well reproduce the electronic excitation spectra (VUV, LEEI, and EEL) simultaneously to an accuracy for both the singlet and the triplet excited states originated from the low-lying pi --> pi*, n --> pi*, pi --> sigma* and n --> sigma* excited states of the titled compounds. The present results are compared with those of the previous theoretical studies by methods, such as EOM-CCSD(T), STEOM-CCSD, CASPT2 and TD-B3LYP, etc. (c) 2007 Wiley Periodicals, Inc.

  10. Configuration interaction study including the effects of spin-orbit coupling for the electronic states of the LiX molecules (X = C, Si, Ge, Sn)

    NASA Astrophysics Data System (ADS)

    Rai-Constapel, Vidisha; Liebermann, Heinz-Peter; Alekseyev, Aleksey B.; Buenker, Robert J.

    2011-03-01

    Ab initio multireference configuration interaction calculations including spin-orbit coupling effects have been carried out for four LiX molecules (X = C, Si, Ge and Sn). Potential energy curves of the ground and low-lying excited states have been obtained in each case as well as the corresponding spectroscopic constants. Transition moments have also been computed in order to give estimates of the radiative lifetimes of the excited states for each system. Trends in a variety of quantities such as T e values, spin-orbit splittings, equilibrium bond lengths and vibrational frequencies for this series of molecules are discussed in detail and comparison with the corresponding data reported earlier for the PbLi system is also made.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. Physical Processes of the Interaction Between Laser-Generated Plasma and Blast Wave Appearing in Laser-Driven In-Tube Accelerator Configuration

    SciTech Connect

    Sasoh, Akihiro; Mori, Koichi; Ohtani, Toshiro; Ohnishi, Naofumi; Ogino, Yosuke; Sawada, Keisuke

    2006-05-02

    Flow visualizations of the interaction between a laser-pulse-generated plasma and a shock wave driven by it have been experimentally conducted. The configuration of the experimental set-up corresponds to the laser-driven, in-tube accelerator. Primary-mode deformation of the plasma is governed by Richtmyer-Meshkov instability which is produced by the vector product between the pressure and density gradients, which in turn correspond to a reflected shock wave and to the plasma, respectively. Higher-mode contact surface deformations are supposedly originated in Rayleigh-Taylor instability in the shrinkage phase of the plasma, and is enhanced due to the passage of the reflected shock wave.

  16. 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.

  17. 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

  18. 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.

  19. 3-substituted indazoles as configurationally locked 4EGI-1 mimetics and inhibitors of the eIF4E/eIF4G interaction.

    PubMed

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

    2014-03-03

    4EGI-1, the prototypic inhibitor of eIF4E/eIF4G interaction, was identified in a high-throughput screening of small-molecule libraries with the aid of a fluorescence polarization assay that measures inhibition of binding of an eIF4G-derived peptide to recombinant eIF4E. As such, the molecular probe 4EGI-1 has potential for the study of molecular mechanisms involved in human disorders characterized by loss of physiological restraints on translation initiation. A hit-to-lead optimization campaign was carried out to overcome the configurational instability in 4EGI-1, which stems from the E-to-Z isomerization of the hydrazone function. We identified compound 1 a, 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 directed towards probing the structural latitude of this new chemotype as an inhibitor of eIF4E/eIF4G interaction and translation initiation we identified 1 d, an indazole-based 4EGI-1 mimetic, as a new and improved lead inhibitor of eIF4E/eIF4G interaction and a promising molecular probe candidate for elucidation of the role of cap-dependent translation initiation in a host of pathophysiological states.

  20. 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.

  1. VEP indices of cortical lateral interactions in epilepsy treatment.

    PubMed

    Conte, Mary M; Victor, Jonathan D

    2009-05-01

    We extend Spekreijse's strategy for analyzing lateral interactions in visual evoked potentials (VEPs) to clinical neurophysiologic testing of patients with epilepsy. Stimuli consisted of the radial windmill/dartboard pattern [Ratliff, F., & Zemon, V. (1982). Some new methods for the analysis of lateral interactions that influence the visual evoked potential. In: Bodis-Wollner (Ed.), Evoked potentials, Vol. 388. (pp. 113-124). New York: Annals of the New York Academy of Sciences.] and conventional checkerboards. The fundamental and 2nd-harmonic components of the steady-state responses were used to calculate indices reflecting facilitatory (FI) and suppressive (SI) cortical interactions. We carried out two studies. In the first, VEPs in 38 patients receiving antiepileptic drug (AED) therapy were compared to those of age-matched controls. For three AEDs (tiagabine, topiramate, and felbamate), addition of the drug did not change the FI and SI compared to baseline values or those of normal controls. However, the addition of gabapentin was associated with an increase of the FI, and this change was reversed when the medication was withdrawn. This suggested a medication-specific change in cortical lateral interactions. The second study focused on the effects of neurostimulation therapy. Eleven epilepsy patients receiving chronic vagus nerve stimulation (VNS) treatment were tested. By comparing VEPs recorded with the stimulator on (Stim-ON) and turned off (Stim-OFF) in the same session, we determined that VNS did not have a short-acting effect on lateral interactions. However, when compared with normal controls, the VNS patients had a significantly smaller SI (p<.05), but no difference in the FI, demonstrating the presence of a chronic effect. We conclude that with the appropriate stimuli, VEPs can be used as a measure of cortical lateral interactions in normals and epileptic patients, and demonstrate specific changes in these interactions associated with certain treatment

  2. 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.

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

    DOE PAGES

    Fartoukh, Stéphane; Valishev, Alexander; Papaphilippou, Yannis; ...

    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,more » 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. Furthermore, 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.« less

  4. High-strength wastewater treatment in a pure oxygen thermophilic process: 11-year operation and monitoring of different plant configurations.

    PubMed

    Collivignarelli, M C; Bertanza, G; Sordi, M; Pedrazzani, R

    2015-01-01

    This research was carried out on a full-scale pure oxygen thermophilic plant, operated and monitored throughout a period of 11 years. The plant treats 60,000 t y⁻¹ (year 2013) of high-strength industrial wastewaters deriving mainly from pharmaceuticals and detergents production and landfill leachate. Three different plant configurations were consecutively adopted: (1) biological reactor + final clarifier and sludge recirculation (2002-2005); (2) biological reactor + ultrafiltration: membrane biological reactor (MBR) (2006); and (3) MBR + nanofiltration (since 2007). Progressive plant upgrading yielded a performance improvement chemical oxygen demand (COD) removal efficiency was enhanced by 17% and 12% after the first and second plant modification, respectively. Moreover, COD abatement efficiency exhibited a greater stability, notwithstanding high variability of the influent load. In addition, the following relevant outcomes appeared from the plant monitoring (present configuration): up to 96% removal of nitrate and nitrite, due to denitrification; low-specific biomass production (0.092 kgVSS kgCODremoved⁻¹), and biological treatability of residual COD under mesophilic conditions (BOD5/COD ratio = 0.25-0.50), thus showing the complementarity of the two biological processes.

  5. Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential.

    PubMed

    Hoerner, Paul; Schlegel, H Bernhard

    2017-08-10

    Methyl halides have been used to test basis set effects on simulations of strong field ionization using time dependent configuration interaction with an absorbing potential. Standard atom centered basis sets need to be augmented by several sets of diffuse functions on each atom so that the wave function in the strong field can interact with the absorbing potential used to model ionization. An absorbing basis of 3 s functions, 2 p functions, 3 d functions, and 1 f function is sufficient for CH3F. Large absorbing basis sets with 4 s functions, 3 or 4 p functions, 4 or 5 d functions, and 2 f functions are recommended for the heavier halogens. The simulations used static fields in the 0.035-0.07 au range to explore the angular dependence of ionization of methyl halides. CH3F ionizes mainly from the methyl group; CH3Cl and CH3Br show ionization from both the methyl group and the halogen, and CH3I ionizes almost exclusively from the pπ orbitals of the iodine.

  6. 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.

  7. An ab initio study on the four electronically lowest-lying states of CH 2 using the state-averaged complete active space second-order configuration interaction method

    NASA Astrophysics Data System (ADS)

    Yamaguchi, Yukio; Schaefer, Henry F., III

    1997-12-01

    Four electronically lowest-lying ( X˜ 3B 1, ã 1A 1, b˜ 1B 1, and c˜ 1A 1) states of CH 2 have been investigated systematically using ab initio electronic structure theory. Complete active space (CAS) self-consistent-field (SCF) second-order configuration interaction (SOCI) and state-averaged (SA) CASSCF-SOCI levels of theory have been employed. The CASSCF reference wave function was constructed by minimizing the total energy of a specified state, while the SACASSCF reference wave function was obtained by minimizing the equally weighted total energy of the four ( X˜ 3B 1, ã 1A 1, b˜ 1B 1, and c˜ 1A 1) states. The third excited state ( c˜ 1A 1 or 2 1A 1) is of particular theoretical interest because it is represented by the second root of CASSCF and SOCI Hamiltonian matrices. Theoretical treatments of states not the lowest of their symmetry require special attention due to their tendency of variational collapse to the lower-lying state(s). For these four lowest-lying states total energies and physical properties including dipole moments, harmonic vibrational frequencies, and associated infrared (IR) intensities were determined and compared with the results from the configuration interaction with single and double excitations (CISD) method and available experimental values. The CASSCF-SOCI method should provide the most reliable energetics and physical properties in the present study owing to its fully variational nature in the molecular orbital (MO) and CI spaces for a given state. It is demonstrated that the SACASSCF-SOCI wave functions produce results which are quite consistent with those from the CASSCF-SOCI method. Thus significantly increased application of the SACASSCF-SOCI method to the excited states of a wide variety of molecular systems is expected.

  8. 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.

  9. 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.

  10. Relative performance of biofilm configuration over suspended growth operation on azo dye based wastewater treatment in periodic discontinuous batch mode operation.

    PubMed

    Mohan, S Venkata; Reddy, C Nagendranatha; Kumar, A Naresh; Modestra, J Annie

    2013-11-01

    Functional role of biofilm and suspended growth bioreactor configurations in response to the treatment of azo-dye (C.I. Acid Black 10B) bearing wastewater was evaluated in periodic discontinuous batch mode operation at varying dye concentrations. The biofilm system depicted higher dye removal efficiency (93.14%) compared to suspended mode (84.29%) at 350 mg dye/l operation. Both the reactor configurations did not show much process inhibition at higher dye loads studied. Azo reductase and dehydrogenase enzyme activities showed significant variation indicating the different metabolic capabilities of the native-microflora, stable proton shuttling between metabolic intermediates and differences in the delivery of reducing powers from the substrate metabolism towards dye removal. Voltammograms visualized marked variations in electron discharge properties with the function of reactor configuration, time intervals and dye load. Higher redox catalytic currents, lower Tafel slopes and polarization resistance showed good correlation with enzyme activities and dye removal. Copyright © 2013 Elsevier Ltd. All rights reserved.

  11. 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.

  12. Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections.

    PubMed

    Li, Shaohong L; Marenich, Aleksandr V; Xu, Xuefei; Truhlar, Donald G

    2014-01-16

    Linear response (LR) Kohn-Sham (KS) time-dependent density functional theory (TDDFT), or KS-LR, has been widely used to study electronically excited states of molecules and is the method of choice for large and complex systems. The Tamm-Dancoff approximation to TDDFT (TDDFT-TDA or KS-TDA) gives results similar to KS-LR and alleviates the instability problem of TDDFT near state intersections. However, KS-LR and KS-TDA share a debilitating feature; conical intersections of the reference state and a response state occur in F - 1 instead of the correct F - 2 dimensions, where F is the number of internal degrees of freedom. Here, we propose a new method, named the configuration interaction-corrected Tamm-Dancoff approximation (CIC-TDA), that eliminates this problem. It calculates the coupling between the reference state and an intersecting response state by interpreting the KS reference-state Slater determinant and linear response as if they were wave functions. Both formal analysis and test results show that CIC-TDA gives similar results to KS-TDA far from a conical intersection, but the intersection occurs with the correct dimensionality. We anticipate that this will allow more realistic application of TDDFT to photochemistry.

  13. 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.

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

    PubMed

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

    2006-01-26

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

  15. 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.

  16. 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

    2016-08-07

    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.

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

    SciTech Connect

    Schönborn, Jan Boyke; Saalfrank, Peter; Klamroth, Tillmann

    2016-01-28

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

  18. 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.

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

    PubMed

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

    2014-01-03

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

  20. Symmetry-adapted-cluster configuration interaction study of the doublet states of HCl+: Potential energy curves, dipole moments, and transition dipole moments

    NASA Astrophysics Data System (ADS)

    Gurin, Valerij S.; Korolkov, Mikhail V.; Matulis, Vitaly E.; Rakhmanov, Sergei K.

    2007-03-01

    The electronic structure of the HCl+ molecular ion has been calculated using the general-R symmetry-adapted-cluster configuration interaction (SAC-CI) method. The authors present the potential energy curves, dipole moments, and transition dipole moments for a series of doublet states. The data are compared with the previous CASSCF and MCSCF calculations. The SAC-CI results reproduce quite well the data available in literature and extend the knowledge on the HCl+ electronic structure for several higher states. The calculated R-dependent behavior of both dipole moments and transition dipole moments for a series of bound and unbound states reveals an intricate dissociation process at intermediate distances (R>Re). The pronounced maxima in transition dipole moment (TDM) describing transitions into high electronic states (XΠ2→3Π2, XΠ2→3Σ2, 2Π2→3Π2, 3Π2→4Π2) occur at different interatomic separations. Such TDM features are promising for selection of excitation pathways and, consequently, for an optimal control of the dissociation products.

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

    PubMed

    Isborn, Christine M; Luehr, Nathan; Ufimtsev, Ivan S; Martínez, Todd J

    2011-06-14

    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).

  2. Ab initio multireference configuration interaction and coupled cluster studies of potential surfaces for proton transfer in (H{sub 3}N---H---OH{sub 2}){sup +}

    SciTech Connect

    Roszak, S.; Chapman, D.A.; Kaufman, J.J.; Kaldor, U.

    1992-03-05

    Proton-transfer reactions are important in chemical and biological processes, including photosynthesis and vision. The multiple reference double-excitation configuration interaction method (MRD-CI) and the coupled cluster method (CCM) were applied for the studies of the ground-state and low-lying excited states for the proton-transfer system (H{sub 3}N---H---OH{sub 2}){sup +}. The geometry optimization at the SCF level indicates the rapid change in geometry of subunits while the proton moves between N and O atoms. The significant difference was found between the structure of potential curves for the short N-O distances (2.707, 2.95, 3.2 {Angstrom}) and the long N-O distance (5.0 {Angstrom}). The complicated multireference structure of potential curves results from the strong interactions between them. The ground state is described by a single determinant wave function for short N-O distances; however, for a distance of 5.0 {Angstrom} the multireference structure becomes significant for intermediate regions of the hydrogen bond. The correlation between the protonation potential surfaces for NH{sub 3} and H{sub 2}O and the structure of surfaces for the proton-transfer system of the complex can be recognized. The simple interpretation of the gross atomic population on the transferred proton indicates that the reaction proceeds as a {open_quotes}proton transfer{close_quotes} in the ground electronic state and a {open_quotes}hydrogen transfer{close_quotes} in low-lying excited states. 33 refs., 13 figs., 3 tabs.

  3. Configuration of biological wastewater treatment line and influent composition as the main factors driving bacterial community structure of activated sludge.

    PubMed

    Jaranowska, Paulina; Cydzik-Kwiatkowska, Agnieszka; Zielińska, Magdalena

    2013-07-01

    The structure of microbial consortia in wastewater treatment facilities is a resultant of environmental conditions created by the operational parameters of the purification process. In the research, activated sludge from nine Polish wastewater treatment plants (WWTPs) was investigated at a molecular level to determine the impact of the complexity of biological treatment line and the influent composition on the species structure and the diversity of bacterial consortia. The community fingerprints and technological data were subjected to the canonical correspondence and correlation analyses. The number of separated biological processes realized in the treatment line and the presence of industrial wastewater in the influent were the key factors determining the species structure of total and ammonia-oxidizing bacteria in biomass. The N2O-reducers community composition depended significantly on the design of the facility; the highest species richness of denitrifiers was noted in the WWTPs with separated denitrification tanks. The contribution of industrial streams to the inflow affected the diversity of total and denitrifying bacterial consortia and diminished the diversity of ammonia oxidizers. The obtained data are valuable for engineers since they revealed the main factors, including the design of wastewater treatment plant, influencing the microbial groups critical for the stability of purification processes.

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

    NASA Astrophysics Data System (ADS)

    Casanova, David

    2012-08-01

    The restricted active space spin-flip CI (RASCI-SF) performance is tested in the electronic structure computation of the ground and the lowest electronically excited states in the presence of near-degeneracies. The feasibility of the method is demonstrated by analyzing the avoided crossing between the ionic and neutral singlet states of LiF along the molecular dissociation. The two potential energy surfaces (PESs) are explored by means of the energies of computed adiabatic and approximated diabatic states, dipole moments, and natural orbital electronic occupancies of both states. The RASCI-SF methodology is also used to study the ground and first excited singlet surface crossing involved in the double bond isomerization of ethylene, as a model case. The two-dimensional PESs of the ground (S0) and excited (S1) states are calculated for the complete configuration space of torsion and pyramidalization molecular distortions. The parameters that define the state energetics in the vicinity of the S0/S1 conical intersection region are compared to complete active space self-consistent field (CASSCF) results. These examples show that it is possible to describe strongly correlated electronic states using a single reference methodology without the need to expand the wavefunction to high levels of collective excitations. Finally, RASCI is also examined in the electronic structure characterization of the ground and 2^1{A}^-_g, 1^1{B}^+_u, 1^1{B}^-_u, and 1^3{B}^-_u states of all-trans polyenes with two to seven double bonds and beyond. Transition energies are compared to configuration interaction singles, time-dependent density functional theory (TDDFT), CASSCF, and its second-order perturbation correction calculations, and to experimental data. The capability of RASCI-SF to describe the nature and properties of each electronic state is discussed in detail. This example is also used to expose the properties of different truncations of the RASCI wavefunction and to show the

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

    PubMed

    Casanova, David

    2012-08-28

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

  6. 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.

  7. 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; ...

    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

  8. 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.

  9. Software Design for Interactive Graphic Radiation Treatment Simulation Systems*

    PubMed Central

    Kalet, Ira J.; Sweeney, Christine; Jacky, Jonathan

    1990-01-01

    We examine issues in the design of interactive computer graphic simulation programs for radiation treatment planning (RTP), as well as expert system programs that automate parts of the RTP process, in light of ten years of experience at designing, building and using such programs. An experiment in object-oriented design using standard Pascal shows that while some advantage is gained from the design, it is still difficult to achieve modularity and to integrate expert system components. A new design based on the Common LISP Object System (CLOS) is described. This series of designs for RTP software shows that this application benefits in specific ways from object-oriented design methods and appropriate languages and tools.

  10. 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

  11. Endoluminal ultrasound applicator configurations utilizing deployable arrays, reflectors and lenses to augment and dynamically adjust treatment volume, gain, and depth

    NASA Astrophysics Data System (ADS)

    Adams, Matthew S.; Salgaonkar, Vasant A.; Sommer, Graham; Diederich, Chris J.

    2017-02-01

    Endoluminal high-intensity ultrasound offers spatially-precise thermal ablation of tissues adjacent to body lumens, but is constrained in treatment volume and penetration depth by the effective aperture of integrated transducers, which are limited in size to enable delivery through anatomical passages, endoscopic instrumentation, or laparoscopic ports. This study introduced and investigated three distinct endoluminal ultrasound applicator designs that can be delivered in a compact state then deployed or expanded at the target luminal site to increase the effective therapeutic aperture. The first design incorporated an array of planar transducers which could be unfolded at specific angles of convergence between the transducers. Two alternative designs consisted of fixed transducer sources surrounded by an expandable multicompartment balloon that contained acoustic reflector and dynamically-adjustable fluid lenses compartments. Parametric studies of acoustic output were performed across device design parameters via the rectangular radiator and secondary sources methods. Biothermal models were used to simulate resulting temperature distributions in three-dimensional heterogeneous tissue models. Simulations indicate that a deployable transducer array can increase volumetric coverage and penetration depth by 80% and 20%, respectively, while permitting more conformal thermal lesion shapes based on the degree of convergence between the transducers. The applicator designs incorporating reflector and fluid lenses demonstrated enhanced focal gain and penetration depth that increased with the diameter of the expanded reflector-lens balloon. Thermal simulations of assemblies with 12 mm compact profiles and 50 mm expanded balloon diameters demonstrated generation of localized thermal lesions at depths up to 10 cm in liver tissue.

  12. Pedicle Screw Configuration for Thoracolumbar Burst Fracture Treatment: Short versus Long Posterior Fixation Constructs with and without Anterior Column Augmentation.

    PubMed

    Peters, Todd; Chinthakunta, Suresh Reddy; Hussain, Mir; Khalil, Saif

    2014-02-01

    An in-vitro study. The current study is aimed at investigating the differences in stability between short posterior fixation (SPF), hybrid posterior fixation (HPF), and long posterior fixation (LPF) with and without anterior column augmentation using calcium phosphate bone cement (CaP) for treating burst fractures (BFs). The ideal treatment for thoracolumbar BF is controversial regarding the use of short or LPF constructs. Seven human thoracolumbar spines (T9-L4) were tested on a six degree of freedom spine simulator in three physiologic planes, flexion-extension (FE), lateral bending (LB), and axial rotation (AR). Tested surgical constructs included the following: intact, injury (BF), SPF (T12-L2), HPF (T11-L2), LPF (T11-L3), SPF+CaP, HPF+CaP, LPF+CaP, and CaP alone (CaP). Range of motion (ROM) was recorded at T12-L2 in FE, LB, and AR. THE REDUCTION IN MEAN ROM TRENDED AS FOLLOWS: LPF>HPF>SPF. Only LPF constructs and HPF with anterior column augmentation significantly reduced mean ROM in FE and LB compared to the intact state. All instrumented constructs (SPF, HPF, and LPF) significantly reduced ROM in FE and LB compared to the injured condition. Furthermore, the instrumented constructs did not provide significant rotational stability. Injecting CaP provided minimal additional stability. For the injury created, LPF and HPF provided better stability than SPF with and without anterior column augmentation. Therefore, highly unstable fractures may require extended, long or hybrid fusion constructs for optimum stability.

  13. The ALICE Configuration Tool

    NASA Astrophysics Data System (ADS)

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

    2011-12-01

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

  14. 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.

  15. 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

  16. Quasiclassical trajectory study of the Cl+CH4 reaction dynamics on a quadratic configuration interaction with single and double excitation interpolated potential energy surface.

    PubMed

    Castillo, J F; Aoiz, F J; Bañares, L

    2006-09-28

    An ab initio interpolated potential energy surface (PES) for the Cl+CH(4) reactive system has been constructed using the interpolation method of Collins and co-workers [J. Chem. Phys. 102, 5647 (1995); 108, 8302 (1998); 111, 816 (1999); Theor. Chem. Acc. 108, 313 (2002)]. The ab initio calculations have been performed using quadratic configuration interaction with single and double excitation theory to build the PES. A simple scaling all correlation technique has been used to obtain a PES which yields a barrier height and reaction energy in good agreement with high level ab initio calculations and experimental measurements. Using these interpolated PESs, a detailed quasiclassical trajectory study of integral and differential cross sections, product rovibrational populations, and internal energy distributions has been carried out for the Cl+CH(4) and Cl+CD(4) reactions, and the theoretical results have been compared with the available experimental data. It has been shown that the calculated total reaction cross sections versus collision energy for the Cl+CH(4) and Cl+CD(4) reactions is very sensitive to the barrier height. Besides, due to the zero-point energy (ZPE) leakage of the CH(4) molecule to the reaction coordinate in the quasiclassical trajectory (QCT) calculations, the reaction threshold falls below the barrier height of the PES. The ZPE leakage leads to CH(3) and HCl coproducts with internal energy below its corresponding ZPEs. We have shown that a Gaussian binning (GB) analysis of the trajectories yields excitation functions in somehow better agreement with the experimental determinations. The HCl(v'=0) and DCl(v'=0) rotational distributions are as well very sensitive to the ZPE problem. The GB correction narrows and shifts the rotational distributions to lower values of the rotational quantum numbers. However, the present QCT rotational distributions are still hotter than the experimental distributions. In both reactions the angular distributions shift

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

    NASA Astrophysics Data System (ADS)

    Marsh, R.; Ivchenko, V. O.; Skliris, N.; Alderson, S.; Bigg, G. R.; Madec, G.; Blaker, A. T.; Aksenov, Y.; Sinha, B.; Coward, A. C.; Le Sommer, J.; Merino, N.; Zalesny, V. B.

    2015-05-01

    An established iceberg module, ICB, is used interactively with the Nucleus for European Modelling of the Ocean (NEMO) ocean model in a new implementation, NEMO-ICB (v1.0). A 30-year hindcast (1976-2005) simulation with an eddy-permitting (0.25°) global configuration of NEMO-ICB is undertaken to evaluate the influence of icebergs on sea ice, hydrography, mixed layer depths (MLDs), and ocean currents, through comparison with a control simulation in which the equivalent iceberg mass flux is applied as coastal runoff, a common forcing in ocean models. In the Southern Hemisphere (SH), drift and melting of icebergs are in balance after around 5 years, whereas the equilibration timescale for the Northern Hemisphere (NH) is 15-20 years. Iceberg drift patterns, and Southern Ocean iceberg mass, compare favourably with available observations. Freshwater forcing due to iceberg melting is most pronounced very locally, in the coastal zone around much of Antarctica, where it often exceeds in magnitude and opposes the negative freshwater fluxes associated with sea ice freezing. However, at most locations in the polar Southern Ocean, the annual-mean freshwater flux due to icebergs, if present, is typically an order of magnitude smaller than the contribution of sea ice melting and precipitation. A notable exception is the southwest Atlantic sector of the Southern Ocean, where iceberg melting reaches around 50% of net precipitation over a large area. Including icebergs in place of coastal runoff, sea ice concentration and thickness are notably decreased at most locations around Antarctica, by up to ~ 20% in the eastern Weddell Sea, with more limited increases, of up to ~ 10% in the Bellingshausen Sea. Antarctic sea ice mass decreases by 2.9%, overall. As a consequence of changes in net freshwater forcing and sea ice, salinity and temperature distributions are also substantially altered. Surface salinity increases by ~ 0.1 psu around much of Antarctica, due to suppressed coastal

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

    PubMed

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

    2011-04-28

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

  19. 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.

  20. Monte Carlo configuration interaction with perturbation corrections for dissociation energies of first row diatomic molecules: C{sub 2}, N{sub 2}, O{sub 2}, CO, and NO

    SciTech Connect

    Kelly, Thomas P.; Greer, James C.; Perera, Ajith; Bartlett, Rodney J.

    2014-02-28

    Dissociation energies for the diatomic molecules C{sub 2}, N{sub 2}, O{sub 2}, CO, and NO are estimated using the Monte Carlo configuration interaction (MCCI) and augmented by a second order perturbation theory correction. The calculations are performed using the correlation consistent polarized valence “triple zeta” atomic orbital basis and resulting dissociation energies are compared to coupled cluster calculations including up to triple excitations (CCSDT) and Full Configuration Interaction Quantum Monte Carlo (FCIQMC) estimates. It is found that the MCCI method readily describes the correct behavior for dissociation for the diatomics even when capturing only a relatively small fraction (∼80%) of the correlation energy. At this level only a small number of configurations, typically O(10{sup 3}) from a FCI space of dimension O(10{sup 14}), are required to describe dissociation. Including the perturbation correction to the MCCI estimates, the difference in dissociation energies with respect to CCSDT ranges between 1.2 and 3.1 kcal/mol, and the difference when comparing to FCIQMC estimates narrows to between 0.5 and 1.9 kcal/mol. Discussions on MCCI's ability to recover static and dynamic correlations and on the form of correlations in the electronic configuration space are presented.

  1. Biohydrogen production from chemical wastewater treatment in biofilm configured reactor operated in periodic discontinuous batch mode by selectively enriched anaerobic mixed consortia.

    PubMed

    Venkata Mohan, S; Vijaya Bhaskar, Y; Sarma, P N

    2007-06-01

    Molecular hydrogen (H(2)) production with simultaneous wastewater treatment was studied in biofilm configured periodic discontinuous/sequencing batch reactor using chemical wastewater as substrate. Anaerobic mixed consortia was sequentially pretreated with repeated heat-shock (100 degrees C; 2 h) and acid (pH-3.0; 24 h) treatment procedures to selectively enrich the H(2) producing mixed consortia prior to inoculation of the reactor. The bioreactor was operated at mesophilic (room) temperature (28+/-2 degrees C) under acidophilic conditions with a total cycle period of 24 h consisting of FILL (15 min), REACT (23 h), SETTLE (30 min) and DECANT (15 min) phases. Reactor was initially operated with synthetic wastewater (SW) at OLR of 4.8 kg COD/m(3)-day and subsequently operated using composite chemical wastewater (CW) at OLR of 5.6 kg COD/m(3)-day by adjusting pH to 6.0 prior to feeding to inhibit the methanogenic activity. H(2) evolution rate differed significantly with the nature of wastewater used as substrate [SW--volumetric H(2) production rate--12.89 mmol H(2)/m(3)-min and specific H(2) production rate--0.0084 mmol H(2)/min-g COD(L) (0.026 mmol H(2)/min-g COD(R)); CW--volumetric H(2) production rate--6.076 mmol H(2)/m(3)-min and specific H(2) production rate--0.0089 mmol H(2)/min-g COD(L) (0.033 mmol H(2)/min-g COD(R))]. Relatively rapid progress towards higher H(2) yield (2 h) was observed with SW compared to the CW (10 h). Substrate (COD) reduction of 32.4% (substrate degradation rate (SDR)--1.55 kg COD/m(3)-day) and 26.7% (SDR-1.49 kg COD/m(3)-day) was observed with SW and CW, respectively. The system showed rapid stabilization tendency (SW--37 days; CW--40 days) with respect to H(2) generation and COD reduction. H(2) evolution showed relatively good correlation with VFA concentration in the case of SW (R(2)-0.961) compared to CW (R(2)-0.912). A surge in pH values from 5.87 to 4.23 (SW) and 5.93 to 4.62 (CW) was observed during the cycle operation. Integration

  2. 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.

  3. Wrist and shoulder posture and muscle activity during touch-screen tablet use: effects of usage configuration, tablet type, and interacting hand.

    PubMed

    Young, Justin G; Trudeau, Matthieu B; Odell, Dan; Marinelli, Kim; Dennerlein, Jack T

    2013-01-01

    Due to its rapid growth in popularity, there is an imminent need for ergonomic evaluation of the touch-screen tablet computing form-factor. The aim of this study was to assess postures of the shoulders and wrists and their associated muscle activity during touch-screen tablet use. Fifteen experienced adult tablet users completed a set of simulated software tasks on two media tablets in a total of seven user configurations. Configurations consisted of a combination of a support condition (held with one hand, two hands or in a case), a location (on the lap or table surface), and a software task (web browsing, email, and game). Shoulder postures were measured by using an infra-red LED marker based motion analysis system, wrist postures by electro-goniometry, and shoulder (upper trapezius and anterior deltoid) and forearm (flexor carpi radialis, flexor carp ulnaris, and extensor radialis) muscle activity by surface electromyography. Postures and muscle activity for the wrist significantly varied across configurations and between hands, but not across the two tablets tested. Wrist extension was high for all configurations and particularly for the dominant hand when a tablet was placed on the lap (mean=38°). Software tasks involving the virtual keyboard (e-mailing) corresponded to higher wrist extensor muscle activity (50th percentile=9.5% MVC) and wrist flexion/extension acceleration (mean=322°/s2). High levels of wrist radial deviation were observed for the non-dominant hand when it was used to tilt and hold the tablet (mean=13°). Observed differences in posture and muscle activity of the shoulder were driven by tablet location. Touch-screen tablet users are exposed to extreme wrist postures that are less neutral than other computing technologies and may be at greater risk of developing musculoskeletal symptoms. Tablets should be placed in cases or stands that adjust the tilt of the screen rather than supporting and tilting the tablet with only one hand.

  4. An Auxetic structure configured as oesophageal stent with potential to be used for palliative treatment of oesophageal cancer; development and in vitro mechanical analysis.

    PubMed

    Ali, Murtaza N; Rehman, Ihtesham Ur

    2011-11-01

    Oesophageal cancer is the ninth leading cause of malignant cancer death and its prognosis remains poor. Dysphagia which is an inability to swallow is a presenting symptom of oesophageal cancer and is indicative of incurability. The goal of this study was to design and manufacture an Auxetic structure film and to configure this film as an Auxetic stent for the palliative treatment of oesophageal cancer, and for the prevention of dysphagia. Polypropylene was used as a material for its flexibility and non-toxicity. The Auxetic (rotating-square geometry) structure was made by laser cutting the polypropylene film. This flat structure was welded together to form a tubular form (stent), by an adjustable temperature control soldering iron station: following this, an annealing process was also carried out to ease any material stresses. Poisson's ratio was estimated and elastic and plastic deformation of the Auxetic structure was evaluated. The elastic and plastic deformation behaviours of the Auxetic polypropylene film were evaluated by applying repetitive uniaxial tensile loads. Observation of the structure showed that it was initially elastically deformed, thereafter plastic deformation occurred. This research discusses a novel way of fabricating an Auxetic structure (rotating-squares connected together through hinges) on Polypropylene films, by estimating the Poisson's ratio and evaluating the plastic deformation relevant to the expansion behaviour of an Auxetic stent within the oesophageal lumen.

  5. Combined use of VUV and UVC photoreactors for the treatment of hospital laundry wastewaters: Reduction of load parameters, detoxification and life cycle assessment of different configurations.

    PubMed

    de Oliveira Schwaickhardt, Rômulo; Machado, Ênio Leandro; Lutterbeck, Carlos Alexandre

    2017-07-15

    The present research investigated the treatment of hospital laundry wastewaters by the combined use of photochemical VUV and UVC reactors. Seven different configurations were tested and the performances of each of them were evaluated based on the removal of the load parameters, detoxification and life cycle assessment (LCA). The characterization of studied wastewaters included analysis of the following parameters: COD, BOD5, TKN, total P, pH, turbidity and conductivity. Acute ecotoxicity was evaluated using Daphnia magna. Ultraviolet-Visible (UV-Vis) spectroscopy was performed to determine the organic fraction and chromatography coupled to the mass spectrometer (GC-MS) was used for the qualitative characterization of priority pollutants. Characterization parameters showed the presence of drugs like lidocaine and dipyrone and a high organic load with a poor biodegradability. Wastewaters presented an extreme acute toxicity against D. magna (EC50 6.7%). The ozonation process (mainly generated by the VUV reactor) obtained the best results concerning the ratio between the consumed energy and the removed COD and the UVC process presented the lowest environmental impacts for the characterization and normalization parameters of the LCA. Normalization revealed that the highest environmental burdens were associated with human toxicity, ecotoxicity and eutrophication of surface waters as well as to the use of non-renewable resources. VUV/UVC/O3 process presented the best results considering detoxification (EC50 100%). Copyright © 2017 Elsevier B.V. All rights reserved.

  6. 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

  7. Electronic problem-solving treatment: description and pilot study of an interactive media treatment for depression.

    PubMed

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

    2012-09-25

    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. 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. 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. 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. 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. ClinicalTrials.gov NCT00906581; http://clinicaltrials.gov/ct2/show/NCT00906581 (Archived by WebCite at http://www.webcitation.org/6A5Ni5HUp).

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

    PubMed

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

    2015-01-23

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

  9. Configuration Management Policy

    EPA Pesticide Factsheets

    This Policy establishes an Agency-wide Configuration Management Program and to provide responsibilities, compliance requirements, and overall principles for Configuration and Change Management processes to support information technology management.

  10. 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…

  11. 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…

  12. An Aptitude-Treatment Interaction in a Mastery Learning Model of Instruction.

    ERIC Educational Resources Information Center

    Chan, Kim Sang; Cole, Peter G.

    1987-01-01

    The interactive effect of cognitive entry behaviors (CEB) with mastery versus non-mastery learning strategies is studied. The subjects, 180 third graders were randomly assigned to four treatment groups: 90 percent mastery; 70 percent mastery, non-mastery, and control. The results showed a significant CEB x treatment interaction on immediate…

  13. 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

  14. Aptitude-treatment Interaction in Mathematics Instruction Using Calculators.

    ERIC Educational Resources Information Center

    McLeod, Douglas B.; Adams, Verna M.

    Students in three mathematics classes were assessed on two aptitudes, field independence and general reasoning, and randomly assigned to either an expository or a discovery treatment. The expository treatment used a deductive sequence of instruction and provided maximal guidance for the students. The discovery group used an inductive sequence with…

  15. Multiconfiguration Dirac-Hartree-Fock Adjusted Energy-Consistent Pseudopotential for Uranium: Spin-Orbit Configuration Interaction and Fock-Space Coupled-Cluster Study of U4+ and U5+

    NASA Astrophysics Data System (ADS)

    Weigand, Anna; Cao, Xiaoyan; Vallet, Valérie; Flament, Jean-Pierre; Dolg, Michael

    2009-07-01

    In order to assess the accuracy of a recently adjusted relativistic energy-consistent small-core pseudopotential for uranium, the U5+ (5f1 subconfiguration) spin-orbit splitting as well as the fine structure of the U4+ (5f2 subconfiguration) spectrum have been calculated. The pseudopotential has been adjusted to four-component all-electron data, i.e., at the multiconfiguration Dirac-Hartree-Fock level using the Dirac-Coulomb Hamiltonian with a Fermi nucleus charge distribution and perturbatively including the Breit interaction. Its performance in a dressed effective Hamiltonian spin-orbit configuration interaction framework is compared to that of an older scalar-relativistic Wood-Boring adjusted pseudopotential, supplemented by a valence spin-orbit term, as well as to all-electron calculations using the Douglas-Kroll-Hess Hamiltonian. Electron correlation is accounted for by the multireference configuration interaction method with and without the Davidson correction and with different frozen-orbital spaces. Our best calculations show satisfactory agreement with experimental data; i.e., the mean absolute (relative) deviations amount to 183 (2.4%) and 948 cm-1 (5.1%) for the U5+ and the U4+ fine-structure energy levels, respectively. Even better agreement, comparable to the one for rigorous highly correlated four-component all-electron data, is obtained in intermediate Hamiltonian Fock-space coupled-cluster calculations applying the new pseudopotential.

  16. 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.

  17. 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.

  18. Stages of change: interactions with treatment compliance and involvement.

    PubMed

    DiClemente, C C; Scott, C W

    1997-01-01

    Current perspectives on compliance and involvement in treatment often overlook the fact that treatment occurs in the context of a process of change and not vice versa. Each individual moves at a unique pace through a series of stages of change and in a cyclical fashion over a substantial period of time. Treatment personnel and programs should recognize the diversity of stage status in their clients and address each one in a manner compatible with the client's current stage of change, the tasks needed to move forward in the process of change, and an understanding of the course of change. Such considerations should assist the therapist in developing strategies to increase the engagement of a wide variety of clients, to improve retention of these clients in a realistic course of treatment, and to foster participation in stage-appropriate tasks that promote successful movement through the stages to sustained, long-term change.

  19. 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.

  20. 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.

  1. Vibrational solvatochromism. III. Rigorous treatment of the dispersion interaction contribution.

    PubMed

    Błasiak, Bartosz; Cho, Minhaeng

    2015-10-28

    A rigorous first principles theory of vibrational solvatochromism including the intermolecular dispersion interaction, which is based on the effective fragment potential method, is developed. The present theory is an extended version of our previous vibrational solvatochromism model that took into account the Coulomb, exchange-repulsion, and induction interactions. We show that the frequency shifts of the amide I mode of N-methylacetamide in H2O and CDCl3, when combined with molecular dynamics simulations, can be quantitatively reproduced by the theory, which indicates that the dispersion interaction contribution to the vibrational frequency shift is not always negligibly small. Nonetheless, the reason that the purely Coulombic interaction model for vibrational solvatochromism works well for describing amide I mode frequency shifts in polar solvents is because the electrostatic contribution is strong and highly sensitive to the relative orientation of surrounding solvent molecules, which is in stark contrast with polarization, dispersion, and exchange-repulsion contributions. It is believed that the theory presented and discussed here will be of great use in quantitatively describing vibrational solvatochromism and electrochromism of infrared probes in not just polar solvent environments but also in biopolymers such as proteins.

  2. Vibrational solvatochromism. III. Rigorous treatment of the dispersion interaction contribution

    NASA Astrophysics Data System (ADS)

    Błasiak, Bartosz; Cho, Minhaeng

    2015-10-01

    A rigorous first principles theory of vibrational solvatochromism including the intermolecular dispersion interaction, which is based on the effective fragment potential method, is developed. The present theory is an extended version of our previous vibrational solvatochromism model that took into account the Coulomb, exchange-repulsion, and induction interactions. We show that the frequency shifts of the amide I mode of N-methylacetamide in H2O and CDCl3, when combined with molecular dynamics simulations, can be quantitatively reproduced by the theory, which indicates that the dispersion interaction contribution to the vibrational frequency shift is not always negligibly small. Nonetheless, the reason that the purely Coulombic interaction model for vibrational solvatochromism works well for describing amide I mode frequency shifts in polar solvents is because the electrostatic contribution is strong and highly sensitive to the relative orientation of surrounding solvent molecules, which is in stark contrast with polarization, dispersion, and exchange-repulsion contributions. It is believed that the theory presented and discussed here will be of great use in quantitatively describing vibrational solvatochromism and electrochromism of infrared probes in not just polar solvent environments but also in biopolymers such as proteins.

  3. Group Treatment of Separated Parent and Child Interaction

    ERIC Educational Resources Information Center

    Briggs, Harold E.; Leary, Joy D.; Briggs, Adam C.; Cox, Wendell H.; Shibano, Matsujiro

    2005-01-01

    Effective child-behavior management is an important characteristic in facilitating positive parent and child interaction. The current study examines the impact of a behavioral parent-training group methodology on problem behaviors and goals for a single mother and two young boys. Results indicate that the procedures were valuable for enhancing…

  4. Electronic Configuration of Yb Compounds

    SciTech Connect

    Temmerman, W.M.; Szotek, Z.; Svane, A.; Strange, P.; Winter, H.; Delin, A.; Johansson, B.; Eriksson, O.; Fast, L.; Wills, J.M.

    1999-11-01

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

  5. 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

    2014-12-07

    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

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

    NASA Astrophysics Data System (ADS)

    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

  7. 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.

  8. Employing Regression Analysis to Test Aptitude-Counseling Treatment Interactions.

    ERIC Educational Resources Information Center

    Bergland, Bruce

    This paper deals with a study designed to pursue the question; "What treatment by whom is most effective for this individual with that specific problem under which set of circumstances?" One of the objectives of the study was to determine if there was any relationship between two predictor variables, personality type (extraversion-introversion)…

  9. Drug interactions associated with HAART: focus on treatments for addiction and recreational drugs.

    PubMed

    Faragon, John J; Piliero, Peter J

    2003-09-01

    The advent of HAART has improved survival in patients infected with HIV; however, treatment is complicated by potential drug interactions. The risk of drug interactions is compounded by the use of additional therapies for comorbid conditions, such as substance abuse, and by the use of recreational drugs. HIV health care providers should be aware of the potential interaction of recreational drugs and addiction treatments with HAART because of the potential for significant adverse effects for their HIV-infected patients. This article provides a review of the literature on drug interactions among addiction therapies, recreational drugs, and HAART.

  10. Equilibrium Configuration of Φ4 Oscillatons

    NASA Astrophysics Data System (ADS)

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

    2010-07-01

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

  11. Textbook treatments of quantum electromagnetic interaction: pedagogical and conceptual problems

    NASA Astrophysics Data System (ADS)

    Fraile-Peláez, F. Javier

    2001-07-01

    In this paper we review and discuss the approaches used, almost universally, in textbooks dealing with quantum mechanics, and particularly those focused on optoelectronics devices, to explain the atom-field interactions. For this purpose, a true understanding and careful use of the first-order perturbation theory are necessary. By providing two alternative full derivations of the absorption/emission processes when the radiation is in a coherent multimode state, we highlight a number of conceptual and didactical failures in the usual textbook presentations, and propose more suitable and convincing strategies to improve them.

  12. 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)

  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. Modelling of ionic interactions with wastewater treatment biomass.

    PubMed

    Westergreen, S; Brouckaert, C J; Foxon, K M

    2012-01-01

    Titration data for samples of mixed salts with glycine, baker's yeast cell mass and anaerobic digester sludge were obtained and compared to a speciation model of weak acid-base interaction in aqueous solutions. The effect of glycine on the buffer intensity of the solution could be precisely described by the speciation model but did not represent the proton exchange characteristics of either baker's yeast or anaerobic sludge well. A model component, UKZiNe, consisting of carboxylic acids, phosphate and amine groups described the baker's yeast well, and a combination of UKZiNe and carbonate-yielding inorganic solids described anaerobic digester sludge. The effect of biomass on buffer intensity in the pH range 6.5 to 8 was small for the concentration ranges tested.

  15. 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

  16. PIV Logon Configuration Guidance

    SciTech Connect

    Lee, Glen Alan

    2016-03-04

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

  17. Multireference configuration interaction calculations for the F({sup 2}P)+HCl{yields}HF+Cl({sup 2}P) reaction: A correlation scaled ground state (1 {sup 2}A{sup '}) potential energy surface

    SciTech Connect

    Deskevich, Michael P.; Hayes, Michael Y.; Takahashi, Kaito; Skodje, Rex T.; Nesbitt, David J.

    2006-06-14

    This paper presents a new ground state (1 {sup 2}A{sup '}) electronic potential energy surface for the F({sup 2}P)+HCl{yields}HF+Cl({sup 2}P) reaction. The ab initio calculations are done at the multireference configuration interaction+Davidson correction (MRCI+Q) level of theory by complete basis set extrapolation of the aug-cc-pVnZ (n=2,3,4) energies. Due to low-lying charge transfer states in the transition state region, the molecular orbitals are obtained by six-state dynamically weighted multichannel self-consistent field methods. Additional perturbative refinement of the energies is achieved by implementing simple one-parameter correlation energy scaling to reproduce the experimental exothermicity ({delta}E=-33.06 kcal/mol) for the reaction. Ab initio points are fitted to an analytical function based on sum of two- and three-body contributions, yielding a rms deviation of <0.3 kcal/mol for all geometries below 10 kcal/mol above the barrier. Of particular relevance to nonadiabatic dynamics, the calculations show significant multireference character in the transition state region, which is located 3.8 kcal/mol with respect to F+HCl reactants and features a strongly bent F-H-Cl transition state geometry ({theta}{approx_equal}123.5 deg. ). Finally, the surface also exhibits two conical intersection seams that are energetically accessible at low collision energies. These seams arise naturally from allowed crossings in the C{sub {infinity}}{sub v} linear configuration that become avoided in C{sub s} bent configurations of both the reactant and product, and should be a hallmark of all X-H-Y atom transfer reaction dynamics between ({sup 2}P) halogen atoms.

  18. [Patient-doctor interaction in rehabilitation: is there a relationship between perceived interaction quality and long term treatment results?].

    PubMed

    Dibbelt, S; Schaidhammer, M; Fleischer, C; Greitemann, B

    2010-10-01

    A body of evidence suggests that good interaction is crucial for high-quality medical practice and that it has a considerable impact on treatment outcomes. Less is known about the role and significance of doctor-patient interaction in rehabilitation. The study's aim was to capture perceived quality of doctor-patient interaction in rehabilitation by a rating instrument (P.A.INT-Questionnaire) and to examine the relationship between perceived quality of interaction and long-term treatment outcomes. Referring to the approach of Bensing (1990) and Rogers (1972) we defined "quality of interaction" in terms of 3 dimensions: (1) affective behaviour, i. e., empathy, positive regard and coherence; (2) instrumental behaviour: providing and collecting information, structuring and reinforcement; (3) participation and involvement of patients. 2 parallel versions of the Questionnaire were developed for patients and physicians. 7 rehabilitation clinics in north-western Germany participated in the multi-centre study. 61 doctors and their 470 patients evaluated both their shared dialogues upon admission, discharge and at least one ward round. Furthermore, patients rated their health status on admission (t0), discharge (t1) and 6 months after discharge (t2) using the IRES-3 (Indicators of Rehabilitation Status Questionnaire Version 3). (1) Comparisons of patient and physician evaluations on admission revealed the following: Affective quality of contact (empathy and coherence) was rated positively and without discrepancies by both patients and physicians. On the other hand, instrumental behaviour (information and structuring) was rated less positively by patients than by physicians. (2) Patients who rated the dialogue on admission more positively showed stronger treatment effects with respect to pain, to anxiety and depression 6 months after discharge. Also disability days decreased about 40% stronger in the group of positive raters. (3) Patient ratings of quality of interaction

  19. Evaluating Treatments for Functionally Equivalent Problem Behavior Maintained by Adult Compliance with Mands during Interactive Play

    ERIC Educational Resources Information Center

    Schmidt, Jonathan D.; Bednar, Mary K.; Willse, Lena V.; Goetzel, Amanda L.; Concepcion, Anthony; Pincus, Shari M.; Hardesty, Samantha L.; Bowman, Lynn G.

    2017-01-01

    A primary goal of behavioral interventions is to reduce dangerous or inappropriate behavior and to generalize treatment effects across various settings. However, there is a lack of research evaluating generalization of treatment effects while individuals with functionally equivalent problem behavior interact with each other. For the current study,…

  20. Interaction of Visualization and General Reasoning Abilities With Instructional Treatment in Algebra.

    ERIC Educational Resources Information Center

    Carry, Laroy Ray

    Studied was the interaction between curriculum treatment and selected aptitude variables as predictors of learning and transfer scores. Visualization ability was measured by a paper folding test; general reasoning ability was measured by the Necessary Arithmetic Operations Test. Geometry students (191) were assigned to treatment groups for two…

  1. Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the Symmetry-Adapted Cluster-Configuration Interaction (SAC-CI) Method: Confined Electronic Excited States of Furan as a Test Case.

    PubMed

    Fukuda, Ryoichi; Ehara, Masahiro; Cammi, Roberto

    2015-05-12

    Novel molecular photochemistry can be developed by combining high pressure and laser irradiation. For studying such high-pressure effects on the confined electronic ground and excited states, we extend the PCM (polarizable continuum model) SAC (symmetry-adapted cluster) and SAC-CI (SAC-configuration interaction) methods to the PCM-XP (extreme pressure) framework. By using the PCM-XP SAC/SAC-CI method, molecular systems in various electronic states can be confined by polarizable media in a smooth and flexible way. The PCM-XP SAC/SAC-CI method is applied to a furan (C4H4O) molecule in cyclohexane at high pressure (1-60 GPa). The relationship between the calculated free-energy and cavity volume can be approximately represented with the Murnaghan equation of state. The excitation energies of furan in cyclohexane show blueshifts with increasing pressure, and the extents of the blueshifts significantly depend on the character of the excitations. Particularly large confinement effects are found in the Rydberg states. The energy ordering of the lowest Rydberg and valence states alters under high-pressure. The pressure effects on the electronic structure may be classified into two contributions: a confinement of the molecular orbital and a suppression of the mixing between the valence and Rydberg configurations. The valence or Rydberg character in an excited state is, therefore, enhanced under high pressure.

  2. Irinotecan chemotherapy during valproic acid treatment: pharmacokinetic interaction and hepatotoxicity.

    PubMed

    de Jong, Floris A; van der Bol, Jessica M; Mathijssen, Ron H J; Loos, Walter J; Mathôt, Ron A A; Kitzen, Jos J E M; van den Bent, Martin J; Verweij, Jaap

    2007-09-01

    Because of its supposed inhibiting capacities of uridine-diphosphate glucuronosyltransferase 1A (UGT1A)-mediated glucuronidation in rats, the antiepileptic drug valproic acid has been investigated as modulator of irinotecan-induced delayed-type diarrhea in rats. Here, we report on the pharmacokinetic and pharmacodynamic effects of this combination in a cancer patient. A patient who used valproic acid was administered irinotecan (600 mg). To investigate dose-limiting hepatotoxicity encountered during the first course, which was clinically attributed to a supposed higher exposure to the active irinotecan metabolite SN-38, valproic acid was tapered off. Blood samples for pharmacokinetic purposes were drawn during a course with and a course without concomitant valproic acid. Plasma-levels of irinotecan, SN-38, and SN-38G were determined using HPLC-assays. When irinotecan was combined with valproic acid, the exposure to SN-38 was 41% lower. Additionally, reversible elevations of the liver enzyme tests were noted. In particular, seven days after irinotecan administration gammaGT and transaminase levels raised up to 5.3-11.3 times the ULN (CTCAE grade 3). Valproic acid-induced plasma protein binding displacement and/or metabolic modulation of enzymes and drug transporters involved in irinotecan disposition may explain the reduced exposure to SN-38 in the presence of valproic acid. Given the herewith-coupled potential undertreatment, patients should firstly switch to another antiepileptic drug not known to interfere with irinotecan treatment. Additionally, this particular combination should not be implemented in clinical studies without simultaneously adjusting the irinotecan dose, and the risk of (severe) hepatotoxicity should be considered when designing protocols studying valproic acid (as histone deacetylase-inhibitor) in combination with other (anticancer) drugs.

  3. Second-Order Interactions with the Treatment Groups in Controlled Clinical Trials

    PubMed Central

    Shiao, Shyang-Yun Pamela K.; Ahn, Chul W.; Akazawa, Kouhei

    2007-01-01

    Abstract Summary The occurrence of significant second-order interactions for group characteristics was examined using real data in a randomized controlled trial (RCT). The interactions exist in all RCTs; they could be easily overlooked when using the simple randomization or stratification methods, but could become more obvious when minimization methods are used. Using real data from an RCT, the minimization method enabled balancing the distributions of the four selected stratified factors. Analyses for 3-way second-order interactions including 6 additional potential confounding variables (for a total of 10 variables) presented 8 significant second-order interactions with the treatment groups. Interaction effects need to be evaluated when treatment effects are examined to maximize the power of the treatment effects in any RCTs. A stepwise regression method with piecewise linear functions would be useful to select the significant variables with interaction effects affecting the treatment outcomes in RCTs. Additional ways to handle interaction effects in RCTs are presented in this paper. PMID:17303283

  4. Hubble Space Telescope Configuration

    NASA Technical Reports Server (NTRS)

    1980-01-01

    This illustration shows the Hubble Space Telescope's (HST's) major configuration elements. The spacecraft has three interacting systems: The Support System Module (SSM), an outer structure that houses the other systems and provides services such as power, communication, and control; The Optical Telescope Assembly (OTA), which collects and concentrates the incoming light in the focal plane for use by the Scientific Instruments (SI); and five SIs. The SI Control and Data Handling (CDH) unit controls the five SI's, four that are housed in an aft section focal plane structure and one that is placed along the circumference of the spacecraft. 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 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, Cornecticut, 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.

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

    PubMed

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

    2016-05-04

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

  6. 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.

  7. Testing interaction between treatment and high-dimensional covariates in randomized clinical trials.

    PubMed

    Callegaro, Andrea; Spiessens, Bart; Dizier, Benjamin; Montoya, Fernando U; van Houwelingen, Hans C

    2016-10-20

    In this paper, we considered different methods to test the interaction between treatment and a potentially large number (p) of covariates in randomized clinical trials. The simplest approach was to fit univariate (marginal) models and to combine the univariate statistics or p-values (e.g., minimum p-value). Another possibility was to reduce the dimension of the covariates using the principal components (PCs) and to test the interaction between treatment and PCs. Finally, we considered the Goeman global test applied to the high-dimensional interaction matrix, adjusted for the main (treatment and covariates) effects. These tests can be used for personalized medicine to test if a large set of biomarkers can be useful to identify a subset of patients who may be more responsive to treatment. We evaluated the performance of these methods on simulated data and we applied them on data from two early phases oncology clinical trials.

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

    PubMed

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

    2009-01-02

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

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

    PubMed

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

    2014-01-01

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

  10. 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.; ...

    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

  11. 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

  12. Compact Torsatron configurations

    SciTech Connect

    Carreras, B. A.; Dominguez, N.; Garcia, L.; Lynch, V. E.; Lyon, J. F.; Cary, J. R.; Hanson, J. D.; Navarro, A. P.

    1987-09-01

    Low-aspect-ratio stellarator configurations can be realized by using torsatron winding. Plasmas with aspect ratios in the range of 3.5 to 5 can be confined by these Compact Torsatron configurations. Stable operation at high BETA should be possible in these devices, if a vertical field coil system is adequately designed to avoid breaking of the magnetic surfaces at finite BETA. 17 refs., 21 figs., 1 tab.

  13. The TPX configuration

    SciTech Connect

    Brown, T.G.

    1994-11-01

    The TPX configuration has progressed since the March, 1993 Conceptual Design Review (CDR). Changes have been made to enhance operating performance and improve engineering design margins. Clearances have been added to subsystem envelopes to increase fabrication space and expand assembly tolerances; design modifications have been adopted to meet changes in physics requirements and to enhance maintenance features. Configuration details of magnet leads and services have been added and major subsystem clearance requirements for assembly/disassembly have been revisited.

  14. 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.

  15. Beyond fuel treatment effectiveness: Characterizing interactions between fire and treatments in the US

    Treesearch

    Kevin Barnett; Sean A. Parks; Carol Miller; Helen T. Naughton

    2016-01-01

    In the United States, fuel reduction treatments are a standard land management tool to restore the structure and composition of forests that have been degraded by past management. Although treatments can have multiple purposes, their principal objective is to create landscape conditions where wildland fire can be safely managed to help achieve long-term land management...

  16. 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

  17. 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.

  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. 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…

  20. Interaction of green tea catechins with breast cancer endocrine treatment: a systematic review.

    PubMed

    Yiannakopoulou, Eugenia C

    2014-01-01

    Recent data have shown strong chemopreventive and possibly cancer chemotherapeutic effects of green tea polyphenols and EGCG against breast cancer. This systematic review aims to synthesize data on the possible interaction of green tea catechins with breast cancer endocrine treatment. Electronic databases were searched with the appropriate search terms. Experimental trials suggest a synergistic interaction of green tea catechins with tamoxifen or raloxifene in the treatment of estrogen receptor-positive and estrogen receptor-negative breast cancer through estrogen receptor-dependent and -independent mechanisms. No evidence of an interaction of green tea catechins with aromatase inhibitors or fulvestrant has been reported. As green tea catechins are natural compounds with a rather favorable safety profile, the strategy of co-administrating green tea catechins with tamoxifen seems to be a rational approach in chemoprevention, adjuvant and metastatic breast cancer treatment that needs further investigation.

  1. Computed self-consistent field and singles and doubles configuration interaction spectroscopic data and dissociation energies for the diatomics B2, C2, N2, O2, F2, CN, CP, CS, PN, SiC, SiN, SiO, SiP, and their ions

    NASA Astrophysics Data System (ADS)

    McLean, A. D.; Liu, B.; Chandler, G. S.

    1992-12-01

    Results are presented for single-configuration self-consistent field (SCF) calculations near the Hartree-Fock limit. Singles and doubles configuration-interaction calculations from this single SCF configuration were performed for the ground states and selected excited states of the molecules B2, B2(+), C2, C2(+), N2, N2(+), O2, O2(+), F2, F2(+), CN, CN(-), CP, CS, PN, SiC, SiC(-), SiN, SiN(-), SiO, and SiP. Results include potential energy curves, equilibrium bond lengths, vibrational energies, ionization potentials, and dissociation energies.

  2. 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.

  3. 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

    NASA Astrophysics Data System (ADS)

    Fukuda, Ryoichi; Ehara, Masahiro

    2014-10-01

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

  4. 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.

  5. TPH-2 Polymorphisms Interact with Early Life Stress to Influence Response to Treatment with Antidepressant Drugs

    PubMed Central

    Reynolds, Gavin P.; Yuan, Yonggui; Shi, Yanyan; Pu, Mengjia; Zhang, Zhijun

    2016-01-01

    Background: Variation in genes implicated in monoamine neurotransmission may interact with environmental factors to influence antidepressant response. We aimed to determine how a range of single nucleotide polymorphisms in monoaminergic genes influence this response to treatment and how they interact with childhood trauma and recent life stress in a Chinese sample. An initial study of monoaminergic coding region single nucleotide polymorphisms identified significant associations of TPH2 and HTR1B single nucleotide polymorphisms with treatment response that showed interactions with childhood and recent life stress, respectively (Xu et al., 2012). Methods: A total of 47 further single nucleotide polymorphisms in 17 candidate monoaminergic genes were genotyped in 281 Chinese Han patients with major depressive disorder. Response to 6 weeks’ antidepressant treatment was determined by change in the 17-item Hamilton Depression Rating Scale score, and previous stressful events were evaluated by the Life Events Scale and Childhood Trauma Questionnaire-Short Form. Results: Three TPH2 single nucleotide polymorphisms (rs11178998, rs7963717, and rs2171363) were significantly associated with antidepressant response in this Chinese sample, as was a haplotype in TPH2 (rs2171363 and rs1487278). One of these, rs2171363, showed a significant interaction with childhood adversity in its association with antidepressant response. Conclusions: These findings provide further evidence that variation in TPH2 is associated with antidepressant response and may also interact with childhood trauma to influence outcome of antidepressant treatment. PMID:27521242

  6. 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.

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

    NASA Astrophysics Data System (ADS)

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

    1997-01-01

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

  8. 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.

  9. Electronically configured battery pack

    SciTech Connect

    Kemper, D.

    1997-03-01

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

  10. Interaction of Treatment and Biomarker in Advanced Non-small Cell Lung Cancer.

    PubMed

    Fu, Pingfu; Pennell, Nathan A; Sharma, Neelesh; Yi, Qizhi; Dowlati, Afshin

    2017-01-01

    There has been a long-standing interest in the investigation of interactions in science. The objective of the study is to evaluate interaction between Epidermal Growth Factor Receptor (EGFR) mutation and treatment from randomized, phase II study of chemotherapy versus chemotherapy plus erlotinib in patients with progressive Non-Small Cell Lung Cancer (NSCLC) following clinical benefit from erlotinib. Forty-six patients with advanced stage NSCLC and progression from erlotinib were randomized to receive chemotherapy (pemetrexed or docetaxel) or chemotherapy plus erlotinib between 2008 and 2012. Patient characteristics at baseline including age, gender, tumor stage, race, smoking history and EGFR mutation status along with the clinical outcomes, namely response, Progression- Free Survival (PFS) and Overall Survival (OS) were obtained. The effects of treatment, EGFR mutation and interaction between the two on survival outcomes were evaluated using Cox proportional hazards model with first-order interaction. For PFS, there was a significant interaction between treatment (arm B) and EGFR mutation (mutant EGFR+) (p = 0.018), although the main effects of treatment (arm B vs. arm A) and EGFR mutation (mutant vs. wild-type EGFR) were statistically significant (with p = 0.03 and p = 0.088, respectively) favoring arm B and mutant EGFR+. Thus when taking the interaction between treatment and EGFR into account, the hazard ratio comparing arm B to arm A when EGFR is positive was 1.49 (95% CI: 0.72, 3.11); and the hazard ratio comparing arm B to arm A when EGFR is negative was 0.17 (95% CI: 0.04 - 0.84). Similarly, for OS, there was a significant interaction between treatment and EGFR mutation (p = 0.02), with significant main effects of treatment and EGFR favoring arm B and mutant EFGR+. Taking together, the hazard ratio comparing arm B to arm A when EGFR is positive was 1.61 (95% CI: 0.68 - 3.82); and the hazard ratio comparing arm B to arm A when EGFR is negative was 0.16 (95

  11. 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.

  12. Assessing heterogeneity of treatment effect in a clinical trial with the proportional interactions model.

    PubMed

    Kovalchik, Stephanie A; Varadhan, Ravi; Weiss, Carlos O

    2013-12-10

    Understanding how individuals vary in their response to treatment is an important task of clinical research. For standard regression models, a proportional interactions model first described by Follmann and Proschan (1999) offers a powerful approach for identifying effect modification in a randomized clinical trial when multiple variables influence treatment response. In this paper, we present a framework for using the proportional interactions model in the context of a parallel-arm clinical trial with multiple prespecified candidate effect modifiers. To protect against model misspecification, we propose a selection strategy that considers all possible proportional interactions models. We develop a modified Bonferroni correction for multiple testing that accounts for the positive correlation among candidate models. We describe methods for constructing a confidence interval for the proportionality parameter. In simulation studies, we show that our modified Bonferroni adjustment controls familywise error and has greater power to detect proportional interactions compared with multiplcity-corrected subgroup analyses. We demonstrate our methodology by using the Studies of Left Ventricular Dysfunction Treatment trial, a placebo-controlled randomized clinical trial of the efficacy of enalapril to reduce the risk of death or hospitalization in chronic heart failure patients. An R package called anoint is available for implementing the proportional interactions methodology.

  13. 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…

  14. Router Security Configuration Guide

    DTIC Science & Technology

    2007-11-02

    Providing Router Security Guidance............................................................ 9 1.3. Typographic and Diagrammatic Conventions Used in this...and available software. Router Security Configuration Guide UNCLASSIFIED 10 UNCLASSIFIED Version 1.0g 1.3. Typographic and Diagrammatic... typographic conventions are used as part of presenting the examples. § Specific router and host commands are identified in the text using Courier bold

  15. Modular tokamak configuration

    SciTech Connect

    Thomson, S.L.

    1985-01-01

    This report is concerned with the modular tokamak configuration, and presents information on the following topics: modularity; external vacuum boundary; vertical maintenance; combined reactor building/biological shield with totally remote maintenance; independent TF coils; minimum TF coil bore; saddle PF coils; and heat transport system in bore.

  16. Nuclear Shuttle Logistics Configuration

    NASA Technical Reports Server (NTRS)

    1971-01-01

    This 1971 artist's concept shows the Nuclear Shuttle in both its lunar logistics configuraton and geosynchronous station configuration. As envisioned by Marshall Space Flight Center Program Development persornel, the Nuclear Shuttle would deliver payloads to lunar orbits or other destinations then return to Earth orbit for refueling and additional missions.

  17. Saturn IB Vehicle Configurations

    NASA Technical Reports Server (NTRS)

    1968-01-01

    This 1968 chart depicts the various mission configurations for the Saturn IB launch vehicle. Developed by the Marshall Space Flight Center (MSFC) as an interim vehicle in MSFC's 'building block' approach to the Saturn rocket development, the Saturn IB utilized Saturn I technology to further develop and refine the larger boosters and the Apollo spacecraft capabilities required for the marned lunar missions.

  18. Voyager: System Test Configuration

    NASA Image and Video Library

    2017-07-05

    This archival photo shows the system test configuration for Voyager on October 1, 1976. The spacecraft's 10-sided bus is visible behind the catwalk railing in the foreground. The boom that holds several of the spacecraft's science instruments arches above the railing. https://photojournal.jpl.nasa.gov/catalog/PIA21729

  19. Methodological Considerations in Aptitude-Treatment Interaction Research with Intact Groups.

    ERIC Educational Resources Information Center

    Ysseldyke, James E.; Salvia, John

    1980-01-01

    The paper cites difficulties in aptitude-treatment interaction (ATI) research which investigates relationships between test performance and the extent of profiting from instruction. Two methods for ATI research (regression analysis and analysis of variance) are described, assumptions and potential mininterpretations are noted, and correct…

  20. Heuristic Models for the Generation of Aptitude-Treatment Interaction Hypotheses.

    ERIC Educational Resources Information Center

    Salomon, Gavriel

    Researchers in the field of instruction are exploring the theory that different instructional procedures may be used for students with varying aptitudes so as to individualize teaching, so-called aptitude-treatment interactions (ATI's). This paper reviews pertinent literature, then seeks to develop theoretical models for the generation of…

  1. 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.…

  2. 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.…

  3. 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.

  4. 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…

  5. A Computer-Assisted Interactive Treatment Planning System for Mental Health

    PubMed Central

    Hammond, Kenric W.; Munnecke, Thomas H.

    1981-01-01

    The authors describe a MUMPS based system capable of assisting clinicians in developing written psychiatric treatment plans in inpatient and outpatient services in a VA hospital. This interactive system relies upon a series of hierarchically arranged topical frames addressing a broad range of psychosocial and medical problems, treatment goals, and methods. It speeds multi-disciplinary treatment planning, employs objective language, serves an educational purpose, and structures hierarchically organized entry of detailed information into the data base. Significantly, this system is compatible with other MUMPS applications developed in the VA. Future modifications, expansions, and export of methodology can be accomplished without extensive reworking of existing software or data storage design.

  6. 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

  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

    SciTech Connect

    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 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 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 (21A11A1) excitation energy, the estimate of ~130–170 mh is found at the open minimum and 270–310 mh at the ring minimum. At the

  8. Effectiveness of three configurations of membrane bioreactors on the removal of priority and emergent organic compounds from wastewater: comparison with conventional wastewater treatments.

    PubMed

    Camacho-Muñoz, D; Martín, J; Santos, J L; Alonso, E; Aparicio, I; De la Torre, T; Rodriguez, C; Malfeito, J J

    2012-05-01

    In this work the effectiveness of membrane bioreactors as advanced treatment on the removal of emergent and priority organic compounds in wastewater treatment plants has been evaluated during a one-year monitoring study. The studied wastewater treatment plant operates with flat sheet and hollow fibre membranes in two parallel lines. Moreover, a reverse osmosis module connected in series after the hollow fibre membrane was evaluated for one month. Comparison of membrane bioreactor and conventional activated sludge treatment was also investigated, as well as the influence of the physicochemical properties of the compounds on the removal rates achieved. Sixteen pharmaceutical compounds belonging to seven therapeutic groups and eight priority organic pollutants, including linear alkylbenzene sulfonates, nonylphenol and its ethoxylates and phthalate, were monitored. The highest mean concentrations corresponded to priority organic pollutants (309 μg L(-1) of linear alkylbenzene sulfonate C(12)) followed by pharmaceutical compounds (24.5 μg L(-1) of ibuprofen). No significant difference of effectiveness was found among flat sheet and hollow fibre membranes. However, an improvement was obtained with the addition of a reverse osmosis module for most of the compounds. Biodegradation has been shown as the main route involved in the removal of organic compounds during both technologies.

  9. Thermal rate constants for R+N2H2 --> RH+N2H (R=H, OH, NH2) determined from multireference configuration interaction and variational transition state theory calculations

    NASA Astrophysics Data System (ADS)

    Linder, Douglas P.; Duan, Xiaofeng; Page, Michael

    1996-04-01

    Ab initio electronic structure calculations were performed to determine features of the potential energy surface for abstraction of a hydrogen atom from N2H2 by H, OH, and NH2. Based on multireference configuration interaction calculations with basis sets up to correlation consistent polarized valence triple zeta, the barrier heights determined for these reactions are 4.3, 3.0, and 4.4 kcal/mol, respectively. Using features of the potential energy surface along minimum energy paths determined at the complete active space self-consistent-field level of theory, variational transition state theory calculations were performed to determine the rate coefficients over the temperature range 300-3000 K. The temperature dependent computed rate coefficients for the three reactions are well represented by the following three-parameter expressions: kH(T) =1.41×10-19T2.63 exp(115.8/T) cm3 molec-1 s-1, kOH(T)=9.84×10-23 T3.40 exp(686.3/T) cm3 molec-1 s-1, and kNH2(T)=1.46×10-25T4.05 exp(810.5/T) cm3 molec-1 s-1. Abstraction from N2H2 is predicted to occur at a significantly slower rate than analogous abstractions from the isoelectronic HNO.

  10. Complex configuration interaction calculations of the cross section for the dissociative electron attachment process e(-) + F2 → F2(-) → F + F(-) using the complex basis function method.

    PubMed

    Honigmann, Michael; Buenker, Robert J; Liebermann, Heinz-Peter

    2012-02-05

    The F(2)(-) molecule and the corresponding dynamic processes dealing with electron scattering on the neutral F(2) species have been the subject of many theoretical and experimental investigations in the past. In the context of the Born-Oppenheimer approximation, one of the best theoretical descriptions of the electronic states involves the use of complex basis functions together with configuration interaction (CI) methods. In this work, multireference CI calculations using the complex basis function method have been carried out for the autoionizing ground state of the F(2)(-) molecule. Potential curves and vibrational levels have been obtained for the ground and various excited states of both F(2) and F(2)(-), as well as the variation of the line width of the anionic ground state for the bond distance region in which it is metastable. Cross sections for the dissociative electron attachment process e(-) + F(2) → F(2)(-) → F + F(-) have also been computed within the framework of the boomerang model, and good agreement with available experimental data has been found. In addition, some calculations for the process of vibrational excitation are included which also give good agreement with experiment.

  11. 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.

  12. Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

    NASA Astrophysics Data System (ADS)

    Zhan, Chang-Guo; Dixon, David A.

    2002-11-01

    Time-dependent density functional theory (TD-DFT) and single-excitation configuration interaction (CIS) calculations on the electronic excitations in pyrrole have been performed to examine the reliability of these first-principles electronic structure methods in predicting electronic excitation spectraof pyrrole-containing compounds. Both the TD-DFT and CIS calculations led to satisfactory results when compared to available experimental data, particularly for low-lying excited states. The TD-DFT and CIS calculations provide lower and upper limits of the excitation energies, respectively, for low-lying singlet excited states. These results suggest that these methods can be used for the prediction of the excitation spectra, particularly the excitation energies for low-lying excited states, of chromophores responsible for the chromogenic effects of neurotoxic hydrocarbons, which are believed to be substituted pyrroles and their adducts with proteins. As an example of a practical application, the spectrum of the widely used 2,5-dimethylpyrrole has been calculated. It is shown that the 2,5-dimethylpyrrole molecule does not have an absorption in the region of the visible spectrum (400-700 nm), suggesting that the absorption observed at 530 nm and the color of 2,5-dimethylpyrrole is due to another species, probably a product of possible 2,5-dimethylpyrrole autoxidation. This suggests that the conclusions from previously reported experimental studies of biochemical reactions of neurotoxic γ-diketones need to be reexamined in terms of the relationship of chromogenicity to neurotoxicity.

  13. Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

    SciTech Connect

    Zhan, Chang-Guo N.; Dixon, David A. )

    2002-11-01

    Time dependent density functional theory (TD-DFT) and single excitation configuration interaction (CIS) calculations on the electronic excitations in pyrrole have been performed to examine the reliability of these first-principles electronic structure methods in predicting electronic excitation spectra of pyrrole-containing compounds. Both the TD-DFT and CIS calculations led to satisfactory results when compared to available experimental data. The TD-DFT and CIS calculations provide lower and upper limits of the excitations energies, respectively. These results suggest that these methods can be used for the prediction of the excitation spectra of chromophores responsible for the chromogenic effects of neurotoxic hydrocarbons which are believed to be substituted pyrroles and their adducts with proteins. As an example of practical application, the spectrum of the widely used 2,5-dimethylpyrrole has been calculated. It is shown that the 2,5-dimethylpyrrole molecule does not have an absorption in the region of the visible spectrum (400-700 nm), suggesting that the absorption observed at 530 nm and the color of 2,5-dimethylpyrrole is due to another species, probably a product of possible 2,5-dimethylpyrrole autoxidation. This suggests that the conclusions from previously reported experimental studies of biochemical reactions of neurotoxic y-diketones need to be re-examined in terms of the relationship of chromogenicity to neurotoxicity.

  14. Spectroscopic investigations on NO+(X1Σ+, a3Σ+, A1Π) ion using multi-reference configuration interaction method and correlation-consistent sextuple basis set augmented with diffuse functions

    NASA Astrophysics Data System (ADS)

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

    2011-06-01

    Three low-lying electronic states (X1Σ+, a3Σ+, and A1Π) of NO+ ion are studied using the complete active space self-consistent-field (CASSCF) method followed by highly accurate valence internally contracted multi-reference configuration interaction (MRCI) approach in combination of the correlation-consistent sextuple basis set augmented with diffuse functions, aug-cc-pV6Z. The potential energy curves (PECs) of the NO+(X1Σ+, a3Σ+, A1Π) are calculated. Based on the PECs, the spectroscopic parameters Re, De, ωe, ωeχe, αe, Be, and D0 are reproduced, which are in excellent agreement with the available measurements. By numerically solving the radial Schrödinger equation of nuclear motion using the Numerov method, the first 20 vibrational levels, inertial rotation and centrifugal distortion constants of NO+(X1Σ+, a3Σ+, A1Π) ion are derived when the rotational quantum number J is equal to zero (J = 0) for the first time, which accord well with the available measurements. Finally, the analytical potential energy functions of these states are fitted, which are used to accurately derive the first 20 classical turning points when J = 0. These results are compared in detail with those of previous investigations reported in the literature.

  15. Excited-state geometries and vibrational frequencies studied using the analytical energy gradients of the direct symmetry-adapted cluster-configuration interaction method. I. HAX-type molecules

    NASA Astrophysics Data System (ADS)

    Ehara, Masahiro; Oyagi, Fumito; Abe, Yoko; Fukuda, Ryoichi; Nakatsuji, Hiroshi

    2011-07-01

    In this series of studies, we systematically apply the analytical energy gradients of the direct symmetry-adapted cluster-configuration interaction singles and doubles nonvariational method to calculate the equilibrium geometries and vibrational frequencies of excited and ionized states of molecules. The harmonic vibrational frequencies were calculated using the second derivatives numerically computed from the analytical first derivatives and the anharmonicity was evaluated from the three-dimensional potential energy surfaces around the local minima. In this paper, the method is applied to the low-lying valence singlet and triplet excited states of HAX-type molecules, HCF, HCCl, HSiF, HSiCl, HNO, HPO, and their deuterium isotopomers. The vibrational level emission spectra of HSiF and DSiF and absorption spectra of HSiCl and DSiCl were also simulated within the Franck-Condon approximation and agree well with the experimental spectra. The results show that the present method is useful and reliable for calculating these quantities and spectra. The change in geometry in the excited states was qualitatively interpreted in the light of the electrostatic force theory. The effect of perturbation selection with the localized molecular orbitals on the geometrical parameters and harmonic vibrational frequencies is also discussed.

  16. 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.

  17. 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.

  18. 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.

  19. Versatile composite amplifier configuration

    NASA Astrophysics Data System (ADS)

    Gift, Stephan J. G.; Maundy, Brent

    2015-06-01

    This paper describes a versatile composite amplifier in which a current feedback amplifier (CFA) drives an operational amplifier (OPA). In the conventional OPA-CFA composite amplifier, an OPA drives a CFA resulting in a composite structure that combines the DC input stability of the OPA and the high speed capability of the CFA. The proposed composite configuration combines different features of the CFA and OPA, specifically the constant bandwidth property of the CFA and the high power and high current output capacity of the OPA. The new circuit is easily implemented in the standard inverting and non-inverting configurations using commercially available devices, and the accuracy and constant bandwidth features were experimentally verified. Local feedback around the associated CFA ensures that the proposed composite amplifier possesses a higher level of bandwidth constancy than a single CFA.

  20. Williams configures the LMM

    NASA Image and Video Library

    2016-04-18

    ISS047e066551 (04/18/2016) --- NASA astronaut Jeff Williams configures the station’s Light Microscopy Module (LMM), a modified commercial, highly flexible, state-of-the-art light imaging microscope facility that provides researchers with powerful diagnostic hardware and software. The LMM enables novel research of microscopic phenomena in microgravity, with the capability of remotely acquiring and downloading digital images and videos across many levels of magnification.