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Sample records for intermediate coupling approximation

  1. Two-photon excitation cross section in light and intermediate atoms in frozen-core LS-coupling approximation

    NASA Technical Reports Server (NTRS)

    Omidvar, K.

    1980-01-01

    Using the method of explicit summation over the intermediate states two-photon absorption cross sections in light and intermediate atoms based on the simplistic frozen-core approximation and LS coupling have been formulated. Formulas for the cross section in terms of integrals over radial wave functions are given. Two selection rules, one exact and one approximate, valid within the stated approximations are derived. The formulas are applied to two-photon absorptions in nitrogen, oxygen, and chlorine. In evaluating the radial integrals, for low-lying levels, the Hartree-Fock wave functions, and for high-lying levels, hydrogenic wave functions obtained by the quantum-defect method have been used. A relationship between the cross section and the oscillator strengths is derived.

  2. Intermediate boundary conditions for LOD, ADI and approximate factorization methods

    NASA Technical Reports Server (NTRS)

    Leveque, R. J.

    1985-01-01

    A general approach to determining the correct intermediate boundary conditions for dimensional splitting methods is presented. The intermediate solution U is viewed as a second order accurate approximation to a modified equation. Deriving the modified equation and using the relationship between this equation and the original equation allows us to determine the correct boundary conditions for U*. This technique is illustrated by applying it to locally one dimensional (LOD) and alternating direction implicit (ADI) methods for the heat equation in two and three space dimensions. The approximate factorization method is considered in slightly more generality.

  3. Approximate analysis of electromagnetically coupled microstrip dipoles

    NASA Astrophysics Data System (ADS)

    Kominami, M.; Yakuwa, N.; Kusaka, H.

    1990-10-01

    A new dynamic analysis model for analyzing electromagnetically coupled (EMC) microstrip dipoles is proposed. The formulation is based on an approximate treatment of the dielectric substrate. Calculations of the equivalent impedance of two different EMC dipole configurations are compared with measured data and full-wave solutions. The agreement is very good.

  4. Stability analysis of intermediate boundary conditions in approximate factorization schemes

    NASA Technical Reports Server (NTRS)

    South, J. C., Jr.; Hafez, M. M.; Gottlieb, D.

    1986-01-01

    The paper discusses the role of the intermediate boundary condition in the AF2 scheme used by Holst for simulation of the transonic full potential equation. It is shown that the treatment suggested by Holst led to a restriction on the time step and ways to overcome this restriction are suggested. The discussion is based on the theory developed by Gustafsson, Kreiss, and Sundstrom and also on the von Neumann method.

  5. On the convergence of rational approximations of semigroups on intermediate spaces

    NASA Astrophysics Data System (ADS)

    Kovacs, Mihaly

    2007-03-01

    We generalize a result by Brenner and Thomee on the rate of convergence of rational approximation schemes for semigroups. Using abstract interpolation techniques we obtain convergence on a continuum of intermediate spaces between the Banach space X and the domain of a certain power of the generator of the semigroup. The sharpness of the results is also discussed.

  6. Communication: Improved pair approximations in local coupled-cluster methods

    SciTech Connect

    Schwilk, Max; Werner, Hans-Joachim; Usvyat, Denis

    2015-03-28

    In local coupled cluster treatments the electron pairs can be classified according to the magnitude of their energy contributions or distances into strong, close, weak, and distant pairs. Different approximations are introduced for the latter three classes. In this communication, an improved simplified treatment of close and weak pairs is proposed, which is based on long-range cancellations of individually slowly decaying contributions in the amplitude equations. Benchmark calculations for correlation, reaction, and activation energies demonstrate that these approximations work extremely well, while pair approximations based on local second-order Møller-Plesset theory can lead to errors that are 1-2 orders of magnitude larger.

  7. A Jacobi collocation approximation for nonlinear coupled viscous Burgers' equation

    NASA Astrophysics Data System (ADS)

    Doha, Eid; Bhrawy, Ali; Abdelkawy, Mohamed; Hafez, Ramy

    2014-02-01

    This article presents a numerical approximation of the initial-boundary nonlinear coupled viscous Burgers' equation based on spectral methods. A Jacobi-Gauss-Lobatto collocation (J-GL-C) scheme in combination with the implicit Runge-Kutta-Nyström (IRKN) scheme are employed to obtain highly accurate approximations to the mentioned problem. This J-GL-C method, based on Jacobi polynomials and Gauss-Lobatto quadrature integration, reduces solving the nonlinear coupled viscous Burgers' equation to a system of nonlinear ordinary differential equation which is far easier to solve. The given examples show, by selecting relatively few J-GL-C points, the accuracy of the approximations and the utility of the approach over other analytical or numerical methods. The illustrative examples demonstrate the accuracy, efficiency, and versatility of the proposed algorithm.

  8. The coupled states approximation for scattering of two diatoms

    NASA Technical Reports Server (NTRS)

    Heil, T. G.; Kouri, D. J.; Green, S.

    1978-01-01

    The paper presents a detailed development of the coupled-states approximation for the general case of two colliding diatomic molecules. The high-energy limit of the exact Lippman-Schwinger equation is applied, and the analysis follows the Shimoni and Kouri (1977) treatment of atom-diatom collisions where the coupled rotor angular momentum and projection replace the single diatom angular momentum and projection. Parallels to the expression for the differential scattering amplitude, the opacity function, and the nondiagonality of the T matrix are reported. Symmetrized expressions and symmetrized coupled equations are derived. The present correctly labeled coupled-states theory is tested by comparing its calculated results with other computed results for three cases: H2-H2 collisions, ortho-para H2-H2 scattering, and H2-HCl.

  9. Lewis Acid Coupled Electron Transfer of Metal-Oxygen Intermediates.

    PubMed

    Fukuzumi, Shunichi; Ohkubo, Kei; Lee, Yong-Min; Nam, Wonwoo

    2015-12-01

    Redox-inactive metal ions and Brønsted acids that function as Lewis acids play pivotal roles in modulating the redox reactivity of metal-oxygen intermediates, such as metal-oxo and metal-peroxo complexes. The mechanisms of the oxidative CH bond cleavage of toluene derivatives, sulfoxidation of thioanisole derivatives, and epoxidation of styrene derivatives by mononuclear nonheme iron(IV)-oxo complexes in the presence of triflic acid (HOTf) and Sc(OTf)3 have been unified as rate-determining electron transfer coupled with binding of Lewis acids (HOTf and Sc(OTf)3 ) by iron(III)-oxo complexes. All logarithms of the observed second-order rate constants of Lewis acid-promoted oxidative CH bond cleavage, sulfoxidation, and epoxidation reactions of iron(IV)-oxo complexes exhibit remarkably unified correlations with the driving forces of proton-coupled electron transfer (PCET) and metal ion-coupled electron transfer (MCET) in light of the Marcus theory of electron transfer when the differences in the formation constants of precursor complexes were taken into account. The binding of HOTf and Sc(OTf)3 to the metal-oxo moiety has been confirmed for Mn(IV) -oxo complexes. The enhancement of the electron-transfer reactivity of metal-oxo complexes by binding of Lewis acids increases with increasing the Lewis acidity of redox-inactive metal ions. Metal ions can also bind to mononuclear nonheme iron(III)-peroxo complexes, resulting in acceleration of the electron-transfer reduction but deceleration of the electron-transfer oxidation. Such a control on the reactivity of metal-oxygen intermediates by binding of Lewis acids provides valuable insight into the role of Ca(2+) in the oxidation of water to dioxygen by the oxygen-evolving complex in photosystem II. PMID:26404482

  10. Optical quantum computation with cavities in the intermediate coupling region

    NASA Astrophysics Data System (ADS)

    Mei, F.; Yu, Y. F.; Feng, X. L.; Zhu, S. L.; Zhang, Z. M.

    2010-07-01

    Large-scale quantum computation is currently a hot area of research. The scalable quantum computation scheme with cavities originally proposed by Duan and Kimble (Phys. Rev. Lett., 92 (2004) 127902) is further developed here to operate in the intermediate coupling region, which not only greatly relaxes experimental demands on the Purcell factor, but also eliminates the need to consider internal trade-off between cavity quality and efficiency. In our scheme, by controlling the reflectivity of the input single-photon pulse in the cavity, we can realize local atom-photon and nonlocal atom-atom controlled phase-flip (CPF) gates. We also introduce a theoretical model to analyze the performance of our scheme under practical noise. Furthermore, we show that the nonlocal CPF gate can be used to realize a quantum repeater.

  11. Quasilocalized charge approximation in strongly coupled plasma physics

    SciTech Connect

    Golden, Kenneth I.; Kalman, Gabor J.

    2000-01-01

    The quasilocalized charge approximation (QLCA) was proposed in 1990 [G. Kalman and K. I. Golden, Phys. Rev. A 41, 5516 (1990)] as a formalism for the analysis of the dielectric response tensor and collective mode dispersion in strongly coupled Coulomb liquids. The approach is based on a microscopic model in which the charges are quasilocalized on a short-time scale in local potential fluctuations. The authors review the application of the QLC approach to a variety of systems which can exhibit strongly coupled plasma behavior: (i) the one-component plasma (OCP) model in three dimensions (e.g., laser-cooled trapped ions) and (ii) in two dimensions (e.g., classical 2D electron liquid trapped above the free surface of liquid helium), (iii) binary ionic mixture in a neutralizing uniform background (e.g., carbon-oxygen white dwarf interiors), (iv) charged particle bilayers (e.g., semiconductor electronic bilayers), and (v) charged particles in polarizable background (e.g., laboratory dusty plasmas). (c) 2000 American Institute of Physics.

  12. Excitonic couplings between molecular crystal pairs by a multistate approximation

    SciTech Connect

    Aragó, Juan Troisi, Alessandro

    2015-04-28

    In this paper, we present a diabatization scheme to compute the excitonic couplings between an arbitrary number of states in molecular pairs. The method is based on an algebraic procedure to find the diabatic states with a desired property as close as possible to that of some reference states. In common with other diabatization schemes, this method captures the physics of the important short-range contributions (exchange, overlap, and charge-transfer mediated terms) but it becomes particularly suitable in presence of more than two states of interest. The method is formulated to be usable with any level of electronic structure calculations and to diabatize different types of states by selecting different molecular properties. These features make the diabatization scheme presented here especially appropriate in the context of organic crystals, where several excitons localized on the same molecular pair may be found close in energy. In this paper, the method is validated on the tetracene crystal dimer, a well characterized case where the charge transfer (CT) states are closer in energy to the Frenkel excitons (FE). The test system was studied as a function of an external electric field (to explore the effect of changing the relative energy of the CT excited state) and as a function of different intermolecular distances (to probe the strength of the coupling between FE and CT states). Additionally, we illustrate how the approximation can be used to include the environment polarization effect.

  13. Excitonic couplings between molecular crystal pairs by a multistate approximation.

    PubMed

    Aragó, Juan; Troisi, Alessandro

    2015-04-28

    In this paper, we present a diabatization scheme to compute the excitonic couplings between an arbitrary number of states in molecular pairs. The method is based on an algebraic procedure to find the diabatic states with a desired property as close as possible to that of some reference states. In common with other diabatization schemes, this method captures the physics of the important short-range contributions (exchange, overlap, and charge-transfer mediated terms) but it becomes particularly suitable in presence of more than two states of interest. The method is formulated to be usable with any level of electronic structure calculations and to diabatize different types of states by selecting different molecular properties. These features make the diabatization scheme presented here especially appropriate in the context of organic crystals, where several excitons localized on the same molecular pair may be found close in energy. In this paper, the method is validated on the tetracene crystal dimer, a well characterized case where the charge transfer (CT) states are closer in energy to the Frenkel excitons (FE). The test system was studied as a function of an external electric field (to explore the effect of changing the relative energy of the CT excited state) and as a function of different intermolecular distances (to probe the strength of the coupling between FE and CT states). Additionally, we illustrate how the approximation can be used to include the environment polarization effect. PMID:25933752

  14. Coupling of exciton-polaritons in low-Q coupled microcavities beyond the rotating wave approximation

    NASA Astrophysics Data System (ADS)

    Liu, Bin; Rai, Prabin; Grezmak, John; Twieg, Robert J.; Singer, Kenneth D.

    2015-10-01

    We have demonstrated coupling between a pair of ultrastrong light-matter coupled microcavities composed of neat glassy organic dye films between metallic (silver) mirrors at room temperature. Based upon our modified coupled oscillator model, we have observed that the degeneracy between the Rabi splittings associated with the symmetric and antisymmetric cavity modes is broken by the higher-order antiresonant terms in the Hamiltonian associated with the breakdown of the rotating wave approximation in the ultrastrong coupling regime. These results are in quantitative agreement with both experiment and transfer matrix modeling. The component cavities are characterized by Q factors around 12 and display a large vacuum Rabi splitting around 1.12 eV between the upper and lower polariton branches, which is about 52 % of the excited state energy, thus indicating ultrastrong coupling in each individual cavity. This large splitting is due to the large oscillator strength of the neat dye glass. We have also observed large polariton-induced incidence-side asymmetry in reflection spectra in a coupled cavity pair with one cavity having no exciton.

  15. Intermediate couplings: NMR at the solids-liquids interface

    NASA Astrophysics Data System (ADS)

    Spence, Megan

    2006-03-01

    Anisotropic interactions like dipolar couplings and chemical shift anisotropy have long offered solid-state NMR spectroscopists valuable structural information. Recently, solution-state NMR structural studies have begun to exploit residual dipolar couplings of biological molecules in weakly anisotropic solutions. These residual couplings are about 0.1% of the coupling magnitudes observed in the solid state, allowing simple, high-resolution NMR spectra to be retained. In this work, we examine the membrane-associated opioid, leucine enkephalin (lenk), in which the ordering is ten times larger than that for residual dipolar coupling experiments, requiring a combination of solution-state and solid-state NMR techniques. We adapted conventional solid-state NMR techniques like adiabatic cross- polarization and REDOR for use with such a system, and measured small amide bond dipolar couplings in order to determine the orientation of the amide bonds (and therefore the peptide) with respect to the membrane surface. However, the couplings measured indicate large structural rearrangements on the surface and contradict the published structures obtained by NOESY constraints, a reminder that such methods are of limited use in the presence of large-scale dynamics.

  16. Calculation of intermediate-energy electron-impact ionization of molecular hydrogen and nitrogen using the paraxial approximation

    SciTech Connect

    Serov, Vladislav V.

    2011-12-15

    We have implemented the paraxial approximation followed by the time-dependent Hartree-Fock method with a frozen core for the single impact ionization of atoms and two-atomic molecules. It reduces the original scattering problem to the solution of a five-dimensional time-dependent Schroedinger equation. Using this method, we calculated the multifold differential cross section of the impact single ionization of the helium atom, the hydrogen molecule, and the nitrogen molecule from the impact of intermediate-energy electrons. Our results for He and H{sub 2} are quite close to the experimental data. Surprisingly, for N{sub 2} the agreement is good for the paraxial approximation combined with first Born approximation but worse for pure paraxial approximation, apparently because of the insufficiency of the frozen-core approximation.

  17. Continuum random-phase approximation for relativistic point coupling models

    SciTech Connect

    Daoutidis, J.; Ring, P.

    2009-08-15

    Continuum relativistic random-phase approximation (CRPA) is used to investigate collective excitation phenomena in several spherical nuclei along the periodic table. We start from relativistic mean-field calculations based on a covariant density functional with density-dependent zero-range forces. From the same functional an effective interaction is obtained as the second derivative with respect to the density. This interaction is used in relativistic CRPA calculations for the investigation of isoscalar monopole, isovector dipole, and isoscalar quadrupole resonances of spherical nuclei. In particular we study the low-lying E1 strength in the vicinity of the neutron evaporation threshold. The properties of the resonances, such as centroid energies and strengths distributions are compared with results of discrete RPA calculations for the same model as well as with experimental data.

  18. Synchronization Experiments With A Global Coupled Model of Intermediate Complexity

    NASA Astrophysics Data System (ADS)

    Selten, Frank; Hiemstra, Paul; Shen, Mao-Lin

    2013-04-01

    In the super modeling approach an ensemble of imperfect models are connected through nudging terms that nudge the solution of each model to the solution of all other models in the ensemble. The goal is to obtain a synchronized state through a proper choice of connection strengths that closely tracks the trajectory of the true system. For the super modeling approach to be successful, the connections should be dense and strong enough for synchronization to occur. In this study we analyze the behavior of an ensemble of connected global atmosphere-ocean models of intermediate complexity. All atmosphere models are connected to the same ocean model through the surface fluxes of heat, water and momentum, the ocean is integrated using weighted averaged surface fluxes. In particular we analyze the degree of synchronization between the atmosphere models and the characteristics of the ensemble mean solution. The results are interpreted using a low order atmosphere-ocean toy model.

  19. Intermediate vibrational coordinate localization with harmonic coupling constraints

    NASA Astrophysics Data System (ADS)

    Hanson-Heine, Magnus W. D.

    2016-05-01

    Optimized normal coordinates can significantly improve the speed and accuracy of vibrational frequency calculations. However, over-localization can occur when using unconstrained spatial localization techniques. The unintuitive mixtures of stretching and bending coordinates that result can make interpreting spectra more difficult and also cause artificial increases in mode-coupling during anharmonic calculations. Combining spatial localization with a constraint on the coupling between modes can be used to generate coordinates with properties in-between the normal and fully localized schemes. These modes preserve the diagonal nature of the mass-weighted Hessian matrix to within a specified tolerance and are found to prevent contamination between the stretching and bending vibrations of the molecules studied without a priori classification of the different types of vibration present. Relaxing the constraint can also be used to identify which normal modes form specific groups of localized modes. The new coordinates are found to center on more spatially delocalized functional groups than their fully localized counterparts and can be used to tune the degree of vibrational correlation energy during anharmonic calculations.

  20. Intermediate vibrational coordinate localization with harmonic coupling constraints.

    PubMed

    Hanson-Heine, Magnus W D

    2016-05-28

    Optimized normal coordinates can significantly improve the speed and accuracy of vibrational frequency calculations. However, over-localization can occur when using unconstrained spatial localization techniques. The unintuitive mixtures of stretching and bending coordinates that result can make interpreting spectra more difficult and also cause artificial increases in mode-coupling during anharmonic calculations. Combining spatial localization with a constraint on the coupling between modes can be used to generate coordinates with properties in-between the normal and fully localized schemes. These modes preserve the diagonal nature of the mass-weighted Hessian matrix to within a specified tolerance and are found to prevent contamination between the stretching and bending vibrations of the molecules studied without a priori classification of the different types of vibration present. Relaxing the constraint can also be used to identify which normal modes form specific groups of localized modes. The new coordinates are found to center on more spatially delocalized functional groups than their fully localized counterparts and can be used to tune the degree of vibrational correlation energy during anharmonic calculations. PMID:27250288

  1. Synthesis of an Advanced Intermediate of the Jatrophane Diterpene Pl-4: A Dibromide Coupling Approach

    PubMed Central

    2013-01-01

    The preparation of an advanced intermediate toward the synthesis of the jatrophane diterpene Pl-4 is described. The key step is a regioselective chelation-controlled lithiation of the (Z)-configured bromide in the corresponding vinyl dibromide precursor. The method outlined within this Article is suitable for the facile access of sterically hindered internal vinyl halides for further coupling reactions. PMID:23895274

  2. Intermediate Coupling For Core-Level Excited States: Consequences For X-Ray Absorption Spectroscopy

    SciTech Connect

    Bagus, Paul S.; Sassi, Michel JPC; Rosso, Kevin M.

    2015-04-15

    The origin of the complex NEXAFS features of X-Ray Absorption, XAS, spectra in transition metal complexes is analyzed and interpreted in terms of the angular momentum coupling of the open shell electrons. Especially for excited configurations where a core-electron is promoted to an open valence shell, the angular momentum coupling is intermediate between the two limits of Russell- Saunders, RS, coupling where spin-orbit splitting of the electron shells is neglected and j-j coupling where this splitting is taken as dominant. The XAS intensities can be understood in terms of two factors: (1) The dipole selection rules that give the allowed excited RS multiplets and (2) The contributions of these allowed multiplets to the wavefunctions of the intermediate coupled levels. It is shown that the origin of the complex XAS spectra is due to the distribution of the RS allowed multiplets over several different intermediate coupled excited levels. The specific case that is analyzed is the L2,3 edge XAS of an Fe3+ cation, because this cation allows a focus on the angular momentum coupling to the exclusion of other effects; e.g., chemical bonding. Arguments are made that the properties identified for this atomic case are relevant for more complex materials. The analysis is based on the properties of fully relativistic, ab initio, many-body wavefunctions for the initial and final states of the XAS process. The wavefunction properties considered include the composition of the wavefunctions in terms of RS multiplets and the occupations of the spin-orbit split open shells; the latter vividly show whether the coupling is j-j or not.

  3. Approximation to the quantum planar rotor coupled to a finite temperature bath

    NASA Astrophysics Data System (ADS)

    López Vázquez, P. C.; García, A.

    2016-05-01

    An approximation to the description of the dynamics of a quantum planar rotor coupled to a finite temperature bath is derived by considering a microscopic model of interaction based on an angular momentum exchange with two different environments coupled independently to the positive and negative angular momentum spectrum. A non-Lindblad master equation is derived for this microscopic model by using the Born–Markov approximation in the weak coupling limit. We show that under this approximation the rotor dynamics presents the correct damping behavior of the motion and the thermal state reached by the rotor is in the form of Boltzmann distribution. The case of the quantum rotor in an external uniform field and the quantum kicked rotor are briefly discussed as exemplification.

  4. Evaluating Observing Requirements for ENSO Prediction: Experiments with an Intermediate Coupled Model.

    NASA Astrophysics Data System (ADS)

    Morss, Rebecca E.; Battisti, David S.

    2004-08-01

    The Tropical Atmosphere Ocean (TAO) array of moored buoys in the tropical Pacific Ocean is a major source of data for understanding and predicting the El Niño Southern Oscillation (ENSO). Despite the importance of the TAO array, limited work has been performed to date on the number and locations of observations required to predict ENSO effectively. To address this issue, this study performs a series of observing system simulation experiments (OSSEs) with a linearized intermediate coupled ENSO model, stochastically forced. ENSO forecasts are simulated for a number of observing network configurations, and forecast skill averaged over 1000 years of simulated ENSO events is compared.The experiments demonstrate that an OSSE framework can be used with a linear, stochastically forced ENSO model to provide useful information about requirements for ENSO prediction. To the extent that the simplified model dynamics represent ENSO dynamics accurately, the experiments also suggest which types of observations in which regions are most important for ENSO prediction. The results indicate that, using this model and experimental setup, subsurface ocean observations are relatively unimportant for ENSO prediction when good information about sea surface temperature (SST) is available; adding subsurface observations primarily improves forecasts initialized in late summer. For short lead-time (1 2 month) forecasts, observations within approximately 3° of the equator are most important for skillful forecasts, while for longer lead-time forecasts, forecast skill is increased by including information at higher latitudes. For forecasts longer than a few months, the most important region for observations is the eastern equatorial Pacific, south of the equator; a secondary region of importance is the western equatorial Pacific. These regions correspond to those where the leading singular vector for the ENSO model has a large amplitude. In a continuation of this study, these results will be

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

    NASA Technical Reports Server (NTRS)

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

    1980-01-01

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

  6. Photons and baryons before atoms: Improving the tight-coupling approximation

    NASA Astrophysics Data System (ADS)

    Cyr-Racine, Francis-Yan; Sigurdson, Kris

    2011-05-01

    Prior to recombination photons, electrons, and atomic nuclei rapidly scattered and behaved, almost, like a single tightly-coupled photon-baryon plasma. We investigate here the accuracy of the tight-coupling approximation commonly used to numerically evolve the baryon and photon perturbation equations at early times. By solving the exact perturbations equations with a stiff solver starting deep in the radiation-dominated epoch, we find the level of inaccuracy introduced by resorting to the standard first-order tight-coupling approximation. We develop a new second-order approximation in the inverse Thomson opacity expansion and show that it closely tracks the full solution, at essentially no extra numerical cost. We find the bias on estimates of cosmological parameters introduced by the first-order approximation is, for most parameters, negligible. Finally, we show that our second-order approximation can be used to reduce the time needed to compute cosmic microwave background angular spectra by as much as ˜17%.

  7. A practical and efficient diabatization that combines Lorentz and Laplace functions to approximate nonadiabatic coupling terms.

    PubMed

    An, Heesun; Baeck, Kyoung Koo

    2015-11-21

    A fixed relation of α × β = 1.397 between the α- and β-parameters of a Lorentz function and a Laplace function that approximates nonadiabatic coupling terms and maximizes the overlap area between the two functions was found. The mixing angle corresponding to the geometric average between the potential couplings calculated using the individual path-integral of the two functions was then used in the construction of diabatic states and the coupling of the states. Employing the new method, the actual computation of nonadiabatic coupling terms at just a few geometries before and after the guessed conical intersection is enough, and the remaining steps are straightforward and almost automatic. The new method was tested for the one-dimensional LiF system and the two-dimensional space of the collinear case of NH3Cl, and promising results were achieved. PMID:26590522

  8. A practical and efficient diabatization that combines Lorentz and Laplace functions to approximate nonadiabatic coupling terms

    NASA Astrophysics Data System (ADS)

    An, Heesun; Baeck, Kyoung Koo

    2015-11-01

    A fixed relation of α × β = 1.397 between the α- and β-parameters of a Lorentz function and a Laplace function that approximates nonadiabatic coupling terms and maximizes the overlap area between the two functions was found. The mixing angle corresponding to the geometric average between the potential couplings calculated using the individual path-integral of the two functions was then used in the construction of diabatic states and the coupling of the states. Employing the new method, the actual computation of nonadiabatic coupling terms at just a few geometries before and after the guessed conical intersection is enough, and the remaining steps are straightforward and almost automatic. The new method was tested for the one-dimensional LiF system and the two-dimensional space of the collinear case of NH3Cl, and promising results were achieved.

  9. Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles.

    PubMed

    Peng, Degao; Steinmann, Stephan N; van Aggelen, Helen; Yang, Weitao

    2013-09-14

    The recent proposal to determine the (exact) correlation energy based on pairing matrix fluctuations by van Aggelen et al. ["Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation," preprint arXiv:1306.4957 (2013)] revived the interest in the simplest approximation along this path: the particle-particle random phase approximation (pp-RPA). In this paper, we present an analytical connection and numerical demonstrations of the equivalence of the correlation energy from pp-RPA and ladder-coupled-cluster doubles. These two theories reduce to identical algebraic matrix equations and correlation energy expressions. The numerical examples illustrate that the correlation energy missed by pp-RPA in comparison with coupled-cluster singles and doubles is largely canceled out when considering reaction energies. This theoretical connection will be beneficial to design density functionals with strong ties to coupled-cluster theories and to study molecular properties at the pp-RPA level relying on well established coupled cluster techniques. PMID:24050333

  10. Constant-coupling approximation study of spin-1 Blume-Capel model

    NASA Astrophysics Data System (ADS)

    Ekiz, Cesur

    2016-07-01

    In this paper, the equilibrium properties of spin-1 Blume-Capel model are studied by using constant-coupling approximation. The formulation is based on developed by Obokata and Oguchi method, where the dependence upon the thermodynamic variables is determined by a set of two-couple nonlinear algebraic equations. The temperature dependence of the order parameters is examined to characterize the nature (continuous or discontinuous) of the phase transitions and to obtain the metastable and unstable branches. For the system, the effect of the uniaxial anisotropy parameter to phase transitions and stable, metastable and unstable states is discussed on the simple cubic lattice with the coordination number z = 6.

  11. Nickel phlorin intermediate formed by proton-coupled electron transfer in hydrogen evolution mechanism

    PubMed Central

    Solis, Brian H.; Maher, Andrew G.; Dogutan, Dilek K.; Nocera, Daniel G.; Hammes-Schiffer, Sharon

    2016-01-01

    The development of more effective energy conversion processes is critical for global energy sustainability. The design of molecular electrocatalysts for the hydrogen evolution reaction is an important component of these efforts. Proton-coupled electron transfer (PCET) reactions, in which electron transfer is coupled to proton transfer, play an important role in these processes and can be enhanced by incorporating proton relays into the molecular electrocatalysts. Herein nickel porphyrin electrocatalysts with and without an internal proton relay are investigated to elucidate the hydrogen evolution mechanisms and thereby enable the design of more effective catalysts. Density functional theory calculations indicate that electrochemical reduction leads to dearomatization of the porphyrin conjugated system, thereby favoring protonation at the meso carbon of the porphyrin ring to produce a phlorin intermediate. A key step in the proposed mechanisms is a thermodynamically favorable PCET reaction composed of intramolecular electron transfer from the nickel to the porphyrin and proton transfer from a carboxylic acid hanging group or an external acid to the meso carbon of the porphyrin. The C–H bond of the active phlorin acts similarly to the more traditional metal-hydride by reacting with acid to produce H2. Support for the theoretically predicted mechanism is provided by the agreement between simulated and experimental cyclic voltammograms in weak and strong acid and by the detection of a phlorin intermediate through spectroelectrochemical measurements. These results suggest that phlorin species have the potential to perform unique chemistry that could prove useful in designing more effective electrocatalysts. PMID:26655344

  12. Semigroup evolution in the Wigner-Weisskopf pole approximation with Markovian spectral coupling

    SciTech Connect

    Shikerman, F.; Peer, A.; Horwitz, L. P.

    2011-07-15

    We establish the relation between the Wigner-Weisskopf theory for the description of an unstable system and the theory of coupling to an environment. According to the Wigner-Weisskopf general approach, even within the pole approximation, the evolution of a total system subspace is not an exact semigroup for multichannel decay unless the projectors into eigenstates of the reduced evolution generator W(z) are orthogonal. With multichannel decay, the projectors must be evaluated at different pole locations z{sub {alpha}}{ne}z{sub {beta}}, and since the orthogonality relation does not generally hold at different values of z, the semigroup evolution is a poor approximation for the multichannel decay, even for very weak coupling. Nevertheless, if the theory is generalized to take into account interactions with an environment, one can ensure orthogonality of the W(z) projectors regardless of the number of poles. Such a possibility occurs when W(z), and hence its eigenvectors, is independent of z, which corresponds to the Markovian limit of the coupling to the continuum spectrum.

  13. Semigroup evolution in the Wigner-Weisskopf pole approximation with Markovian spectral coupling

    NASA Astrophysics Data System (ADS)

    Shikerman, F.; Peer, A.; Horwitz, L. P.

    2011-07-01

    We establish the relation between the Wigner-Weisskopf theory for the description of an unstable system and the theory of coupling to an environment. According to the Wigner-Weisskopf general approach, even within the pole approximation, the evolution of a total system subspace is not an exact semigroup for multichannel decay unless the projectors into eigenstates of the reduced evolution generator W(z) are orthogonal. With multichannel decay, the projectors must be evaluated at different pole locations zα≠zβ, and since the orthogonality relation does not generally hold at different values of z, the semigroup evolution is a poor approximation for the multichannel decay, even for very weak coupling. Nevertheless, if the theory is generalized to take into account interactions with an environment, one can ensure orthogonality of the W(z) projectors regardless of the number of poles. Such a possibility occurs when W(z), and hence its eigenvectors, is independent of z, which corresponds to the Markovian limit of the coupling to the continuum spectrum.

  14. Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure

    NASA Astrophysics Data System (ADS)

    Tejada, Ignacio G.; Brochard, Laurent; Lelièvre, Tony; Stoltz, Gabriel; Legoll, Frédéric; Cancès, Eric

    2016-06-01

    Molecular dynamics (MD) simulations involving reactive potentials can be used to model material failure. The empirical potentials which are used in such simulations are able to adapt to the atomic environment, at the expense of a significantly higher computational cost than non-reactive potentials. However, during a simulation of failure, the reactive ability is needed only in some limited parts of the system, where bonds break or form and the atomic environment changes. Therefore, simpler non-reactive potentials can be used in the remainder of the system, provided that such potentials reproduce correctly the behavior of the reactive potentials in this region, and that seamless coupling is ensured at the interface between the reactive and non-reactive regions. In this article, we propose a methodology to combine a reactive potential with a non-reactive approximation thereof, made of a set of harmonic pair and angle interactions and whose parameters are adjusted to predict the same energy, geometry and Hessian in the ground state of the potential. We present a methodology to construct the non-reactive approximation of the reactive potential, and a way to couple these two potentials. We also propose a criterion for on-the-fly substitution of the reactive potential by its non-reactive approximation during a simulation. We illustrate the correctness of this hybrid technique for the case of MD simulation of failure in two-dimensional graphene originally modeled with REBO potential.

  15. Weak interplate coupling by seamounts and repeating M approximately 7 earthquakes.

    PubMed

    Mochizuki, Kimihiro; Yamada, Tomoaki; Shinohara, Masanao; Yamanaka, Yoshiko; Kanazawa, Toshihiko

    2008-08-29

    Subducting seamounts are thought to increase the normal stress between subducting and overriding plates. However, recent seismic surveys and laboratory experiments suggest that interplate coupling is weak. A seismic survey in the Japan Trench shows that a large seamount is being subducted near a region of repeating earthquakes of magnitude M approximately 7. Both observed seismicity and the pattern of rupture propagation during the 1982 M 7.0 event imply that interplate coupling was weak over the seamount. A large rupture area with small slip occurred in front of the seamount. Its northern bound could be determined by a trace of multiple subducted seamounts. Whereas a subducted seamount itself may not define the rupture area, its width may be influenced by that of the seamount. PMID:18755973

  16. Coupled-cluster method: A lattice-path-based subsystem approximation scheme for quantum lattice models

    NASA Astrophysics Data System (ADS)

    Bishop, R. F.; Li, P. H. Y.

    2011-04-01

    An approximation hierarchy, called the lattice-path-based subsystem (LPSUBm) approximation scheme, is described for the coupled-cluster method (CCM). It is applicable to systems defined on a regular spatial lattice. We then apply it to two well-studied prototypical (spin-(1)/(2) Heisenberg antiferromagnetic) spin-lattice models, namely, the XXZ and the XY models on the square lattice in two dimensions. Results are obtained in each case for the ground-state energy, the ground-state sublattice magnetization, and the quantum critical point. They are all in good agreement with those from such alternative methods as spin-wave theory, series expansions, quantum Monte Carlo methods, and the CCM using the alternative lattice-animal-based subsystem (LSUBm) and the distance-based subsystem (DSUBm) schemes. Each of the three CCM schemes (LSUBm, DSUBm, and LPSUBm) for use with systems defined on a regular spatial lattice is shown to have its own advantages in particular applications.

  17. Coupled-cluster method: A lattice-path-based subsystem approximation scheme for quantum lattice models

    SciTech Connect

    Bishop, R. F.; Li, P. H. Y.

    2011-04-15

    An approximation hierarchy, called the lattice-path-based subsystem (LPSUBm) approximation scheme, is described for the coupled-cluster method (CCM). It is applicable to systems defined on a regular spatial lattice. We then apply it to two well-studied prototypical (spin-(1/2) Heisenberg antiferromagnetic) spin-lattice models, namely, the XXZ and the XY models on the square lattice in two dimensions. Results are obtained in each case for the ground-state energy, the ground-state sublattice magnetization, and the quantum critical point. They are all in good agreement with those from such alternative methods as spin-wave theory, series expansions, quantum Monte Carlo methods, and the CCM using the alternative lattice-animal-based subsystem (LSUBm) and the distance-based subsystem (DSUBm) schemes. Each of the three CCM schemes (LSUBm, DSUBm, and LPSUBm) for use with systems defined on a regular spatial lattice is shown to have its own advantages in particular applications.

  18. On the relaxation of a two-level system: Beyond the weak-coupling approximation

    NASA Astrophysics Data System (ADS)

    Reichman, David R.; Silbey, Robert J.

    1996-01-01

    The model of two nondegenerate quantum levels coupled linearly and off-diagonally to a bath of quantum mechanical harmonic oscillators studied previously by Laird, Budimir, and Skinner is re-examined. Interpretations are made for both the fourth order population relaxation and dephasing processes. Some of the methods used are applied to the standard spin-boson problem. The question of experimental detection of predicted phenomena is discussed. An approximate method, based on a canonical transformation of the original Hamiltonian is proposed to study the problem.

  19. Improved ENSO forecasts by assimilating sea surface temperature observations into an intermediate coupled model

    NASA Astrophysics Data System (ADS)

    Zheng, F.; Zhu, J.; Zhang, R. H.; Zhou, G. Q.

    2006-07-01

    A simple method for initializing intermediate coupled models (ICMs) using only sea surface temperature (SST) anomaly data is comprehensively tested in two sets of hindcasts with a new ICM. In the initialization scheme, both the magnitude of the nudging parameter and the duration of the assimilation are considered, and initial conditions for both atmosphere and ocean are generated by running the coupled model with SST anomalies nudged to the observations. A comparison with the observations indicates that the scheme can generate realistic thermal fields and surface dynamic fields in the equatorial Pacific through hindcast experiments. An ideal experiment is performed to get the optimal nudging parameters which include the nudging intensity and nudging time length. Twelve-month-long hindcast experiments are performed with the model over the period 1984-2003 and the period 1997-2003. Compared with the original prediction results, the model prediction skills are significantly improved by the nudging method especially beyond a 6-month lead time during the two different periods. Potential problems and further improvements are discussed regarding the new coupled assimilation system.

  20. Two-Dimensional Pattern-Coupled Sparse Bayesian Learning via Generalized Approximate Message Passing

    NASA Astrophysics Data System (ADS)

    Fang, Jun; Zhang, Lizao; Li, Hongbin

    2016-06-01

    We consider the problem of recovering two-dimensional (2-D) block-sparse signals with \\emph{unknown} cluster patterns. Two-dimensional block-sparse patterns arise naturally in many practical applications such as foreground detection and inverse synthetic aperture radar imaging. To exploit the block-sparse structure, we introduce a 2-D pattern-coupled hierarchical Gaussian prior model to characterize the statistical pattern dependencies among neighboring coefficients. Unlike the conventional hierarchical Gaussian prior model where each coefficient is associated independently with a unique hyperparameter, the pattern-coupled prior for each coefficient not only involves its own hyperparameter, but also its immediate neighboring hyperparameters. Thus the sparsity patterns of neighboring coefficients are related to each other and the hierarchical model has the potential to encourage 2-D structured-sparse solutions. An expectation-maximization (EM) strategy is employed to obtain the maximum a posterior (MAP) estimate of the hyperparameters, along with the posterior distribution of the sparse signal. In addition, the generalized approximate message passing (GAMP) algorithm is embedded into the EM framework to efficiently compute an approximation of the posterior distribution of hidden variables, which results in a significant reduction in computational complexity. Numerical results are provided to illustrate the effectiveness of the proposed algorithm.

  1. An approximate measurement invariance approach to within-couple relationship quality.

    PubMed

    Chiorri, Carlo; Day, Thomas; Malmberg, Lars-Erik

    2014-01-01

    This study aimed at demonstrating the usefulness and flexibility of the Bayesian structural equation modeling approximate measurement invariance (BSEM-AMI) approach to within-couple data. The substantive aim of the study was investigating partner differences in the perception of relationship quality (RQ) in a sample of intact couples (n = 435) drawn from the first sweep of the Millenium Cohort Study. Configural, weak and strong invariance models were tested using both maximum likelihood (ML) and BSEM approaches. As evidence of a lack of strong invariance was found, full and partial AMI models were specified, allowing nine different prior variances or "wiggle rooms." Although we could find an adequately fitting BSEM-AMI model allowing for approximate invariance of all the intercepts, the two-step approach proposed by Muthén and Asparouhov (2013b) for identifying problematic parameters and applying AMI only to them provided less biased results. Findings similar to the ML partial invariance model, led us to conclude that women reported a higher RQ than men. The results of this study highlight the need to inspect parameterization indeterminacy (or alignment) and support the efficacy of the two-step approach to BSEM-AMI. PMID:25285082

  2. Molecular properties in the Tamm-Dancoff approximation: indirect nuclear spin-spin coupling constants

    NASA Astrophysics Data System (ADS)

    Cheng, Chi Y.; Ryley, Matthew S.; Peach, Michael J. G.; Tozer, David J.; Helgaker, Trygve; Teale, Andrew M.

    2015-07-01

    The Tamm-Dancoff approximation (TDA) can be applied to the computation of excitation energies using time-dependent Hartree-Fock (TD-HF) and time-dependent density-functional theory (TD-DFT). In addition to simplifying the resulting response equations, the TDA has been shown to significantly improve the calculation of triplet excitation energies in these theories, largely overcoming issues associated with triplet instabilities of the underlying reference wave functions. Here, we examine the application of the TDA to the calculation of another response property involving triplet perturbations, namely the indirect nuclear spin-spin coupling constant. Particular attention is paid to the accuracy of the triplet spin-dipole and Fermi-contact components. The application of the TDA in HF calculations leads to vastly improved results. For DFT calculations, the TDA delivers improved stability with respect to geometrical variations but does not deliver higher accuracy close to equilibrium geometries. These observations are rationalised in terms of the ground- and excited-state potential energy surfaces and, in particular, the severity of the triplet instabilities associated with each method. A notable feature of the DFT results within the TDA is their similarity across a wide range of different functionals. The uniformity of the TDA results suggests that some conventional evaluations may exploit error cancellations between approximations in the functional forms and those arising from triplet instabilities. The importance of an accurate treatment of correlation for evaluating spin-spin coupling constants is highlighted by this comparison.

  3. Semiquinone intermediates are involved in the energy coupling mechanism of E. coli complex I.

    PubMed

    Narayanan, Madhavan; Leung, Steven A; Inaba, Yuta; Elguindy, Mahmoud M; Nakamaru-Ogiso, Eiko

    2015-08-01

    Complex I (NADH:quinone oxidoreductase) is central to cellular aerobic energy metabolism, and its deficiency is involved in many human mitochondrial diseases. Complex I translocates protons across the membrane using electron transfer energy. Semiquinone (SQ) intermediates appearing during catalysis are suggested to be key for the coupling mechanism in complex I. However, the existence of SQ has remained controversial due to the extreme difficulty in detecting unstable and low intensity SQ signals. Here, for the first time with Escherichia coli complex I reconstituted in proteoliposomes, we successfully resolved and characterized three distinct SQ species by EPR. These species include: fast-relaxing SQ (SQNf) with P1/2 (half-saturation power level)>50mW and a wider linewidth (12.8 G); slow-relaxing SQ (SQNs) with P1/2=2-3mW and a 10G linewidth; and very slow-relaxing SQ (SQNvs) with P1/2= ~0.1mW and a 7.5G linewidth. The SQNf signals completely disappeared in the presence of the uncoupler gramicidin D or squamotacin, a potent E. coli complex I inhibitor. The pH dependency of the SQNf signals correlated with the proton-pumping activities of complex I. The SQNs signals were insensitive to gramicidin D, but sensitive to squamotacin. The SQNvs signals were insensitive to both gramicidin D and squamotacin. Our deuterium exchange experiments suggested that SQNf is neutral, while SQNs and SQNvs are anion radicals. The SQNs signals were lost in the ΔNuoL mutant missing transporter module subunits NuoL and NuoM. The roles and relationships of the SQ intermediates in the coupling mechanism are discussed. PMID:25868873

  4. Performance of Tamm-Dancoff approximation on nonadiabatic couplings by time-dependent density functional theory

    NASA Astrophysics Data System (ADS)

    Hu, Chunping; Sugino, Osamu; Watanabe, Kazuyuki

    2014-02-01

    The Tamm-Dancoff approximation (TDA), widely used in physics to decouple excitations and de-excitations, is well known to be good for the calculation of excitation energies but not for oscillator strengths. In particular, the sum rule is violated in the latter case. The same concern arises within the TDA in the calculation of nonadiabatic couplings (NACs) by time-dependent density functional theory (TDDFT), due to the similarities in the TDDFT formulations of NACs and oscillator strengths [C. Hu, H. Hirai, and O. Sugino, J. Chem. Phys. 127, 064103 (2007)]. In this study, we present a systematic evaluation of the performance of TDDFT/TDA for the calculation of NACs. In the cases we considered, including a variety of systems possessing Jahn-Teller and Renner-Teller intersections, as well as an example with accidental conical intersections, it is found that the TDDFT/TDA performs better than the full TDDFT, contrary to the conjecture that the TDA might cause the NAC results to deteriorate and violate the sum rule. The surprisingly good performance of the TDA for NACs is probably because the TDA can partially compensate for the local-density-approximation error and give better excitation energies in the vicinity of intersections of potential energy surfaces. Our study also shows that it is important to use the TDA based on the rigorous full-TDDFT formulation of NACs, instead of using it based on an alternative approximate formulation.

  5. On the accuracy of approximation of a small celestial body motion using intermediate perturbed orbits calculated from two position vectors and three observations

    NASA Astrophysics Data System (ADS)

    Shefer, V. A.; Shefer, O. V.

    2015-01-01

    We examine intermediate perturbed orbits proposed by the first author previously, defined from the two position vectors and three angular coordinates of a small celestial body. It is shown theoretically, that at a small reference time interval covering the measurements the approximation accuracy of real movements by these orbits corresponds approximately to the third order of osculation. The smaller reference interval of time, the better this correspondence. Laws of variation of the methodical errors in constructing intermediate orbits subject to the length of reference time interval are deduced. According to these laws, the convergence rate of the methods to the exact solution (upon reducing the reference interval of time) is higher by two orders of magnitude than in the case of conventional methods using the Keplerian unperturbed orbit. The considered orbits are among the most accurate in set of orbits of their class determined by the order of osculation. The theoretical results are validated by numerical examples.

  6. Approximating bone ECM: Crosslinking directs individual and coupled osteoblast/osteoclast behavior.

    PubMed

    Hwang, Mintai P; Subbiah, Ramesh; Kim, In Gul; Lee, Kyung Eun; Park, Jimin; Kim, Sang Heon; Park, Kwideok

    2016-10-01

    Osteoblast and osteoclast communication (i.e. osteocoupling) is an intricate process, in which the biophysical profile of bone ECM is an aggregate product of their activities. While the effect of microenvironmental cues on osteoblast and osteoclast maturation has been resolved into individual variables (e.g. stiffness or topography), a single cue can be limited with regards to reflecting the full biophysical scope of natural bone ECM. Additionally, the natural modulation of bone ECM, which involves collagenous fibril and elastin crosslinking via lysyl oxidase, has yet to be reflected in current synthetic platforms. Here, we move beyond traditional substrates and use cell-derived ECM to examine individual and coupled osteoblast and osteoclast behavior on a physiological platform. Specifically, preosteoblast-derived ECM is crosslinked with genipin, a biocompatible crosslinker, to emulate physiological lysyl oxidase-mediated ECM crosslinking. We demonstrate that different concentrations of genipin yield changes to ECM density, stiffness, and roughness while retaining biocompatibility. By approximating various bone ECM profiles, we examine how individual and coupled osteoblast and osteoclast behavior are affected. Ultimately, we demonstrate an increase in osteoblast and osteoclast differentiation on compact and loose ECM, respectively, and identify ECM crosslinking density as an underlying force in osteocoupling behavior. PMID:27376556

  7. Validity of approximate methods in molecular scattering. III - Effective potential and coupled states approximations for differential and gas kinetic cross sections

    NASA Technical Reports Server (NTRS)

    Monchick, L.; Green, S.

    1977-01-01

    Two dimensionality-reducing approximations, the j sub z-conserving coupled states (sometimes called the centrifugal decoupling) method and the effective potential method, were applied to collision calculations of He with CO and with HCl. The coupled states method was found to be sensitive to the interpretation of the centrifugal angular momentum quantum number in the body-fixed frame, but the choice leading to the original McGuire-Kouri expression for the scattering amplitude - and to the simplest formulas - proved to be quite successful in reproducing differential and gas kinetic cross sections. The computationally cheaper effective potential method was much less accurate.

  8. Accurate gradient approximation for complex interface problems in 3D by an improved coupling interface method

    SciTech Connect

    Shu, Yu-Chen; Chern, I-Liang; Chang, Chien C.

    2014-10-15

    Most elliptic interface solvers become complicated for complex interface problems at those “exceptional points” where there are not enough neighboring interior points for high order interpolation. Such complication increases especially in three dimensions. Usually, the solvers are thus reduced to low order accuracy. In this paper, we classify these exceptional points and propose two recipes to maintain order of accuracy there, aiming at improving the previous coupling interface method [26]. Yet the idea is also applicable to other interface solvers. The main idea is to have at least first order approximations for second order derivatives at those exceptional points. Recipe 1 is to use the finite difference approximation for the second order derivatives at a nearby interior grid point, whenever this is possible. Recipe 2 is to flip domain signatures and introduce a ghost state so that a second-order method can be applied. This ghost state is a smooth extension of the solution at the exceptional point from the other side of the interface. The original state is recovered by a post-processing using nearby states and jump conditions. The choice of recipes is determined by a classification scheme of the exceptional points. The method renders the solution and its gradient uniformly second-order accurate in the entire computed domain. Numerical examples are provided to illustrate the second order accuracy of the presently proposed method in approximating the gradients of the original states for some complex interfaces which we had tested previous in two and three dimensions, and a real molecule ( (1D63)) which is double-helix shape and composed of hundreds of atoms.

  9. Accurate gradient approximation for complex interface problems in 3D by an improved coupling interface method

    NASA Astrophysics Data System (ADS)

    Shu, Yu-Chen; Chern, I.-Liang; Chang, Chien C.

    2014-10-01

    Most elliptic interface solvers become complicated for complex interface problems at those “exceptional points” where there are not enough neighboring interior points for high order interpolation. Such complication increases especially in three dimensions. Usually, the solvers are thus reduced to low order accuracy. In this paper, we classify these exceptional points and propose two recipes to maintain order of accuracy there, aiming at improving the previous coupling interface method [26]. Yet the idea is also applicable to other interface solvers. The main idea is to have at least first order approximations for second order derivatives at those exceptional points. Recipe 1 is to use the finite difference approximation for the second order derivatives at a nearby interior grid point, whenever this is possible. Recipe 2 is to flip domain signatures and introduce a ghost state so that a second-order method can be applied. This ghost state is a smooth extension of the solution at the exceptional point from the other side of the interface. The original state is recovered by a post-processing using nearby states and jump conditions. The choice of recipes is determined by a classification scheme of the exceptional points. The method renders the solution and its gradient uniformly second-order accurate in the entire computed domain. Numerical examples are provided to illustrate the second order accuracy of the presently proposed method in approximating the gradients of the original states for some complex interfaces which we had tested previous in two and three dimensions, and a real molecule (1D63) which is double-helix shape and composed of hundreds of atoms.

  10. Approaching Phosphorescence Lifetimes in Solution: The Two-Component Polarizable-Embedding Approximate Coupled-Cluster Method.

    PubMed

    Krause, Katharina; Bauer, Mirko; Klopper, Wim

    2016-06-14

    Theoretical description of phosphorescence lifetimes in the condensed phase requires a method that takes into account both spin-orbit coupling and solvent-solute interactions. To obtain such a method, we have coupled our recently developed two-component coupled-cluster method with singles and approximated doubles to a polarizable environment. With this new method, we investigate how different solvents effect the electronic phosphorescence energies and lifetimes of 4H-pyran-4-thione. PMID:27158835

  11. Resolving intermediates in biological proton-coupled electron transfer: A tyrosyl radical prior to proton movement

    PubMed Central

    Faller, Peter; Goussias, Charilaos; Rutherford, A. William; Un, Sun

    2003-01-01

    The coupling of proton chemistry with redox reactions is important in many enzymes and is central to energy transduction in biology. However, the mechanistic details are poorly understood. Here, we have studied tyrosine oxidation, a reaction in which the removal of one electron from the amino acid is linked to the release of its phenolic proton. Using the unique photochemical properties of photosystem II, it was possible to oxidize the tyrosine at 1.8 K, a temperature at which proton and protein motions are limited. The state formed was detected by high magnetic field EPR as a high-energy radical intermediate trapped in an unprecedentedly electropositive environment. Warming of the protein allows this state to convert to a relaxed, stable form of the radical. The relaxation event occurs at 77 K and seems to involve proton migration and only a very limited movement of the protein. These reactions represent a stabilization process that prevents the back-reaction and determines the reactivity of the radical. PMID:12855767

  12. Specific heat of the two-dimensional Hubbard model at weak to intermediate coupling.

    NASA Astrophysics Data System (ADS)

    Roy, S.; Tremblay, A.-M. S.

    2004-03-01

    We show how, in the weak to intermediate coupling regime, the thermodynamics of the two-dimensional t-t'-U Hubbard model can be obtained from the Two-Particle Self-Consistent approach.[1] The results agree with Quantum Monte Carlo simulations. We then compute the specific heat and the double occupancy. Close to half-filling, the rapid decrease of double occupancy with decreasing temperature signals a growing antiferromagnetic correlation length and a concomitant pseudogap. The decrease in double occupancy corresponds to an increase in the local magnetic moment and to a decrease in potential energy. These phenomena manifest themselves as a low temperature peak in the specific heat. The high-temperature peak in the specific heat arises from the kinetic energy and is much less sensitive to antiferromagnetic correlations. We obtain the domain, in the temperature-doping plane, where a pseudogap appears and we study the evolution of this domain with U and t'. With a large enough frustration t', there is a complete suppression of the pseudogap. [1] Y.M. Vilk and A.-M.S. Tremblay, J. Phys. I France 7, 1309 (1997).

  13. Mean state dependence of ENSO diversity resulting from an intermediate coupled model

    NASA Astrophysics Data System (ADS)

    Xie, Ruihuang; Jin, Fei-Fei; Mu, Mu

    2016-04-01

    ENSO diversity is referred to the event-to-event differences in the amplitude, longitudinal location of maximum sea surface temperature (SST) anomalies and evolutional mechanisms, as manifested in both observation data and climate model simulations. Previous studies argued that westerly wind burst (WWB) has strong influence on ENSO diversity. Here, we bring evidences, from a modified intermediate complexity Zebiak-Cane (ZC) coupled model, to illustrate that the ENSO diversity is also determined by the mean states. Stabilities of the linearized ZC model reveal that the mean state with weak (strong) wind stress and deep (shallow) thermocline prefers ENSO variation in the equitorial eastern (central) Pacific with a four-year (two-year) period. Weak wind stress and deep thermocline make the thermocline (TH) feedback the dominant contribution to the growth of ENSO SST anomalies, whereas the opposite mean state favors the zonal advective (ZA) feedback. Different leading dynamical SST-controller makes ENSO display its diversity. In a mean state that resembles the recent climate in the tropical Pacific, the four-year and two-year ENSO variations coexist with similar growth rate. Even without WWB forcing, the nonlinear integration results with adjusted parameters in this special mean state also present at least two types of El Niño, in which the maximum warming rates are contributed by either TH or ZA feedback. The consistency between linear and nonlinear model results indicates that the ENSO diversity is dependent on the mean states.

  14. Resolving intermediates in biological proton-coupled electron transfer: a tyrosyl radical prior to proton movement.

    PubMed

    Faller, Peter; Goussias, Charilaos; Rutherford, A William; Un, Sun

    2003-07-22

    The coupling of proton chemistry with redox reactions is important in many enzymes and is central to energy transduction in biology. However, the mechanistic details are poorly understood. Here, we have studied tyrosine oxidation, a reaction in which the removal of one electron from the amino acid is linked to the release of its phenolic proton. Using the unique photochemical properties of photosystem II, it was possible to oxidize the tyrosine at 1.8 K, a temperature at which proton and protein motions are limited. The state formed was detected by high magnetic field EPR as a high-energy radical intermediate trapped in an unprecedentedly electropositive environment. Warming of the protein allows this state to convert to a relaxed, stable form of the radical. The relaxation event occurs at 77 K and seems to involve proton migration and only a very limited movement of the protein. These reactions represent a stabilization process that prevents the back-reaction and determines the reactivity of the radical. PMID:12855767

  15. C-C coupling between trinitrothiophenes and triaminobenzenes: zwitterionic intermediates and new all-conjugated structures.

    PubMed

    Boga, C; Micheletti, G; Cino, S; Fazzini, S; Forlani, L; Zanna, N; Spinelli, D

    2016-05-01

    The reactions of 1,3,5-triaminobenzene derivatives with 2,3,4-trinitrothiophene and 2-bromo-3,4,5-trinitrothiophene gave new all-conjugated compounds bearing both an electron-withdrawing and an electron-donor moiety on the same unit. The reactions with 2,3,4-trinitrothiophene offered evidence, by NMR spectroscopy at low temperature, of the formation of new labile Wheland-Meisenheimer intermediates whereas at room temperature stable unexpected products derived from the attack of the nucleophile at C-4 with replacement of the nitro group were isolated. Their formation caused, in turn, the obtainment of a salt between 1-nitroso-2,4,6-triaminobenzenes and 2,4-dinitrothiophen-3-ol. The reactions with 2-bromo-3,4,5-trinitrothiophene produced in good yields the SNAr substitution product with the displacement of the bromide. All the new coupling products obtained are of applicative interest, considering the increasing concern for highly conjugated π-systems in solar energy conversion or optoelectronic devices. PMID:27075703

  16. A study of the impact of parameter optimization on ENSO predictability with an intermediate coupled model

    NASA Astrophysics Data System (ADS)

    Wu, Xinrong; Han, Guijun; Zhang, Shaoqing; Liu, Zhengyu

    2016-02-01

    Model error is a major obstacle for enhancing the forecast skill of El Niño-Southern Oscillation (ENSO). Among three kinds of model error sources—dynamical core misfitting, physical scheme approximation and model parameter errors, the model parameter errors are treatable by observations. Based on the Zebiak-Cane model, an ensemble coupled data assimilation system is established to study the impact of parameter optimization (PO) on ENSO predictions within a biased twin experiment framework. "Observations" of sea surface temperature anomalies drawn from the "truth" model are assimilated into a biased prediction model in which model parameters are erroneously set from the "truth" values. The degree by which the assimilation and prediction with or without PO recover the "truth" is a measure of the impact of PO. Results show that PO improves ENSO predictability—enhancing the seasonal-interannual forecast skill by about 18 %, extending the valid lead time up to 33 % and ameliorating the spring predictability barrier. Although derived from idealized twin experiments, results here provide some insights when a coupled general circulation model is initialized from the observing system.

  17. Thermodynamics of dipolar hard spheres with low-to-intermediate coupling constants.

    PubMed

    Elfimova, Ekaterina A; Ivanov, Alexey O; Camp, Philip J

    2012-08-01

    The thermodynamic properties of the dipolar hard-sphere fluid are studied using theory and simulation. A new theory is derived using a convenient mathematical approximation for the Helmholtz free energy relative to that for the hard-sphere fluid. The approximation is designed to give the correct low-density virial expansion. New theoretical and numerical results for the fourth virial coefficient are given. Predictions of thermodynamic functions for dipolar coupling constants λ=1 and 2 show excellent agreement with simulation results, even at the highest value of the particle volume fraction φ. For higher values of λ, there are deviations at high volume fractions, but the correct low-density behavior is retained. The theory is compared critically against the established thermodynamic perturbation theory; it gives significant improvements at low densities and is more convenient in terms of the required numerics. Dipolar hard spheres provide a basic model for ferrofluids, and the theory is accurate for typical experimental parameters λ

  18. Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method

    SciTech Connect

    Ghosh, Debashree

    2014-03-07

    Hybrid quantum mechanics/molecular mechanics (QM/MM) methods provide an attractive way to closely retain the accuracy of the QM method with the favorable computational scaling of the MM method. Therefore, it is not surprising that QM/MM methods are being increasingly used for large chemical/biological systems. Hybrid equation of motion coupled cluster singles doubles/effective fragment potential (EOM-CCSD/EFP) methods have been developed over the last few years to understand the effect of solvents and other condensed phases on the electronic spectra of chromophores. However, the computational cost of this approach is still dominated by the steep scaling of the EOM-CCSD method. In this work, we propose and implement perturbative approximations to the EOM-CCSD method in this hybrid scheme to reduce the cost of EOM-CCSD/EFP. The timings and accuracy of this hybrid approach is tested for calculation of ionization energies, excitation energies, and electron affinities of microsolvated nucleic acid bases (thymine and cytosine), phenol, and phenolate.

  19. In view of accelerating CFD simulations through coupling with vortex particle approximations

    NASA Astrophysics Data System (ADS)

    Papadakis, Giorgos; Voutsinas, Spyros G.

    2014-06-01

    In order to exploit the capabilities of Computational Fluid Dynamics in aerodynamic design, the cost should be reduced without compromising accuracy and consistency. In this direction a hybrid methodology is formulated within the context of domain decomposition. The strategy is to choose in each sub-domain the best performing method. Close to solid boundaries a grid-based Eulerian flow solver is used while in the far field the flow is described in Lagrangian coordinates using particle approximations. Aiming at consistently including compressible effects, particles carry mass, dilatation, vorticity and energy and the complete set of conservation laws is solved in Lagrangian coordinates. At software level, the URANS solver MaPFlow is coupled to the vortex code GENUVP. In the present paper the two dimensional formulation is given alongside with validation tests around airfoils in steady and inherently unsteady conditions. It is verified that: purely Eulerian and hybrid simulations are equivalent; the Eulerian domain in the hybrid solver can be effectively restricted to a layer 1.5 chord lengths wide; significant cost reduction reaching up to 1:3 ratio is achieved.

  20. Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method.

    PubMed

    Ghosh, Debashree

    2014-03-01

    Hybrid quantum mechanics/molecular mechanics (QM/MM) methods provide an attractive way to closely retain the accuracy of the QM method with the favorable computational scaling of the MM method. Therefore, it is not surprising that QM/MM methods are being increasingly used for large chemical/biological systems. Hybrid equation of motion coupled cluster singles doubles/effective fragment potential (EOM-CCSD/EFP) methods have been developed over the last few years to understand the effect of solvents and other condensed phases on the electronic spectra of chromophores. However, the computational cost of this approach is still dominated by the steep scaling of the EOM-CCSD method. In this work, we propose and implement perturbative approximations to the EOM-CCSD method in this hybrid scheme to reduce the cost of EOM-CCSD/EFP. The timings and accuracy of this hybrid approach is tested for calculation of ionization energies, excitation energies, and electron affinities of microsolvated nucleic acid bases (thymine and cytosine), phenol, and phenolate. PMID:24606347

  1. Application of the discrete dipole approximation to very large refractive indices: Filtered coupled dipoles revived.

    PubMed

    Yurkin, Maxim A; Min, Michiel; Hoekstra, Alfons G

    2010-09-01

    We compared three formulations of the discrete dipole approximation (DDA) for simulation of light scattering by particles with refractive indices m=10+10i , 0.1+i , and 1.6+0.01i . These formulations include the filtered coupled dipoles (FCD), the lattice dispersion relation (LDR) and the radiative reaction correction. We compared the number of iterations required for the convergence of the iterative solver (proportional to simulation time) and the accuracy of final results. We showed that the LDR performance for m=10+10i is especially bad, while the FCD is a good option for all cases studied. Moreover, we analyzed the detailed structure of DDA errors and the spectrum of the DDA interaction matrix to understand the performance of the FCD. In particular, this spectrum, obtained with the FCD for particles smaller than the wavelength, falls into the bounds, physically implied for the spectrum of the infinite-dimensional integral scattering operator, contrary to two other DDA formulations. Finally, such extreme refractive indices can now be routinely simulated using modern desktop computers using the publicly available ADDA code, which includes an efficient implementation of the FCD. PMID:21230209

  2. Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

    NASA Astrophysics Data System (ADS)

    Neese, Frank; Wennmohs, Frank; Hansen, Andreas

    2009-03-01

    Coupled-electron pair approximations (CEPAs) and coupled-pair functionals (CPFs) have been popular in the 1970s and 1980s and have yielded excellent results for small molecules. Recently, interest in CEPA and CPF methods has been renewed. It has been shown that these methods lead to competitive thermochemical, kinetic, and structural predictions. They greatly surpass second order Møller-Plesset and popular density functional theory based approaches in accuracy and are intermediate in quality between CCSD and CCSD(T) in extended benchmark studies. In this work an efficient production level implementation of the closed shell CEPA and CPF methods is reported that can be applied to medium sized molecules in the range of 50-100 atoms and up to about 2000 basis functions. The internal space is spanned by localized internal orbitals. The external space is greatly compressed through the method of pair natural orbitals (PNOs) that was also introduced by the pioneers of the CEPA approaches. Our implementation also makes extended use of density fitting (or resolution of the identity) techniques in order to speed up the laborious integral transformations. The method is called local pair natural orbital CEPA (LPNO-CEPA) (LPNO-CPF). The implementation is centered around the concepts of electron pairs and matrix operations. Altogether three cutoff parameters are introduced that control the size of the significant pair list, the average number of PNOs per electron pair, and the number of contributing basis functions per PNO. With the conservatively chosen default values of these thresholds, the method recovers about 99.8% of the canonical correlation energy. This translates to absolute deviations from the canonical result of only a few kcal mol-1. Extended numerical test calculations demonstrate that LPNO-CEPA (LPNO-CPF) has essentially the same accuracy as parent CEPA (CPF) methods for thermochemistry, kinetics, weak interactions, and potential energy surfaces but is up to 500

  3. Speeding up equation of motion coupled cluster theory with the chain of spheres approximation

    NASA Astrophysics Data System (ADS)

    Dutta, Achintya Kumar; Neese, Frank; Izsák, Róbert

    2016-01-01

    In the present paper, the chain of spheres exchange (COSX) approximation is applied to the highest scaling terms in the equation of motion (EOM) coupled cluster equations with single and double excitations, in particular, the terms involving integrals with four virtual labels. It is found that even the acceleration of this single term yields significant computational gains without compromising the desired accuracy of the method. For an excitation energy calculation on a cluster of five water molecules using 585 basis functions, the four virtual term is 9.4 times faster using COSX with a loose grid than using the canonical implementation, which yields a 2.6 fold acceleration for the whole of the EOM calculation. For electron attachment calculations, the four virtual term is 15 times and the total EOM calculation is 10 times faster than the canonical calculation for the same system. The accuracy of the new method was tested using Thiel's test set for excited states using the same settings and the maximum absolute deviation over the whole test set was found to be 12.945 cm-1 (59 μHartree) for excitation energies and 6.799 cm-1 (31 μHartree) for electron attachments. Using MP2 amplitudes for the ground state in combination with the parallel evaluation of the full EOM equations in the manner discussed in this paper enabled us to perform calculations for large systems. Electron affinity values for the two lowest states of a Zn protoporphyrine model compound (224 correlated electrons and 1120 basis functions) were obtained in 3 days 19 h using 4 cores of a Xeon E5-2670 processor allocating 10 GB memory per core. Calculating the lowest two excitation energies for trans-retinal (114 correlated electrons and 539 basis functions) took 1 day 21 h using eight cores of the same processor and identical memory allocation per core.

  4. Speeding up equation of motion coupled cluster theory with the chain of spheres approximation.

    PubMed

    Dutta, Achintya Kumar; Neese, Frank; Izsák, Róbert

    2016-01-21

    In the present paper, the chain of spheres exchange (COSX) approximation is applied to the highest scaling terms in the equation of motion (EOM) coupled cluster equations with single and double excitations, in particular, the terms involving integrals with four virtual labels. It is found that even the acceleration of this single term yields significant computational gains without compromising the desired accuracy of the method. For an excitation energy calculation on a cluster of five water molecules using 585 basis functions, the four virtual term is 9.4 times faster using COSX with a loose grid than using the canonical implementation, which yields a 2.6 fold acceleration for the whole of the EOM calculation. For electron attachment calculations, the four virtual term is 15 times and the total EOM calculation is 10 times faster than the canonical calculation for the same system. The accuracy of the new method was tested using Thiel's test set for excited states using the same settings and the maximum absolute deviation over the whole test set was found to be 12.945 cm(-1) (59 μHartree) for excitation energies and 6.799 cm(-1) (31 μHartree) for electron attachments. Using MP2 amplitudes for the ground state in combination with the parallel evaluation of the full EOM equations in the manner discussed in this paper enabled us to perform calculations for large systems. Electron affinity values for the two lowest states of a Zn protoporphyrine model compound (224 correlated electrons and 1120 basis functions) were obtained in 3 days 19 h using 4 cores of a Xeon E5-2670 processor allocating 10 GB memory per core. Calculating the lowest two excitation energies for trans-retinal (114 correlated electrons and 539 basis functions) took 1 day 21 h using eight cores of the same processor and identical memory allocation per core. PMID:26801015

  5. On the accuracy of approximation of motion of a small celestial body by intermediate perturbed orbits calculated on the basis of three position vectors and three observations

    NASA Astrophysics Data System (ADS)

    Shefer, V. A.; Shefer, O. V.

    2016-05-01

    Intermediate perturbed orbits, which were proposed earlier by the first author and are calculated based on three position vectors and three measurements of angular coordinates of a small celestial body, are examined. Provided that the reference time interval encompassing the measurements is short, these orbits are close in the accuracy of approximation of actual motion to an orbit with fourth-order tangency. The shorter the reference time interval is, the better is the approximation. The laws of variation of the errors of methods for constructing such intermediate orbits with the length of the reference time interval are formulated. According to these laws, the rate of convergence of the methods to an exact solution in the process of shortening of the reference time interval is, in general, three orders of magnitude higher than that of conventional methods relying on an unperturbed Keplerian orbit. The considered orbits are among the most accurate of their class that is defined by the order of tangency. The obtained theoretical results are verified by numerical experiments on determining the orbit of 99942 Apophis.

  6. Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation.

    PubMed

    Friese, Daniel H; Hättig, Christof; Ruud, Kenneth

    2012-01-21

    An implementation of two-photon absorption matrix elements using the approximate second-order coupled-cluster singles and doubles model CC2 is presented. In this implementation we use the resolution-of-the-identity approximation for the two-electron repulsion integrals to reduce the computational cost. To avoid storage of large arrays we introduce in addition a numerical Laplace transformation of orbital energy denominators for the response of the doubles amplitudes. The error due to the numerical Laplace transformation is found to be negligible. Using this new implementation, we performed a series of benchmark calculations on substituted benzene and azobenzene derivatives to get reference values for TD-DFT results. We show that results obtained with the Coulomb-attenuated B3LYP functional are in reasonable agreement with the coupled-cluster results, whereas other density functionals which do not have a long-range correction give considerably less accurate results. Applications to the AF240 dye molecule and a weakly bound molecular tweezer complex demonstrate that this new RI-CC2 implementation allows for the first time to compute two-photon absorption cross sections with a correlated wave function method for molecules with more than 70 atoms and to apply this method for benchmarking TD-DFT calculations on molecules which are of particular relevance for experimental studies of two-photon absorption. PMID:22130199

  7. Orbitally invariant internally contracted multireference unitary coupled cluster theory and its perturbative approximation: Theory and test calculations of second order approximation

    NASA Astrophysics Data System (ADS)

    Chen, Zhenhua; Hoffmann, Mark R.

    2012-07-01

    A unitary wave operator, exp (G), G+ = -G, is considered to transform a multiconfigurational reference wave function Φ to the potentially exact, within basis set limit, wave function Ψ = exp (G)Φ. To obtain a useful approximation, the Hausdorff expansion of the similarity transformed effective Hamiltonian, exp (-G)Hexp (G), is truncated at second order and the excitation manifold is limited; an additional separate perturbation approximation can also be made. In the perturbation approximation, which we refer to as multireference unitary second-order perturbation theory (MRUPT2), the Hamiltonian operator in the highest order commutator is approximated by a Møller-Plesset-type one-body zero-order Hamiltonian. If a complete active space self-consistent field wave function is used as reference, then the energy is invariant under orbital rotations within the inactive, active, and virtual orbital subspaces for both the second-order unitary coupled cluster method and its perturbative approximation. Furthermore, the redundancies of the excitation operators are addressed in a novel way, which is potentially more efficient compared to the usual full diagonalization of the metric of the excited configurations. Despite the loss of rigorous size-extensivity possibly due to the use of a variational approach rather than a projective one in the solution of the amplitudes, test calculations show that the size-extensivity errors are very small. Compared to other internally contracted multireference perturbation theories, MRUPT2 only needs reduced density matrices up to three-body even with a non-complete active space reference wave function when two-body excitations within the active orbital subspace are involved in the wave operator, exp (G). Both the coupled cluster and perturbation theory variants are amenable to large, incomplete model spaces. Applications to some widely studied model systems that can be problematic because of geometry dependent quasidegeneracy, H4, P4, and

  8. Large scale polarizability calculations using the approximate coupled cluster model CC2 and MP2 combined with the resolution-of-the-identity approximation.

    PubMed

    Friese, Daniel H; Winter, Nina O C; Balzerowski, Patrick; Schwan, Raffael; Hättig, Christof

    2012-05-01

    We present an implementation of static and frequency-dependent polarizabilities for the approximate coupled cluster singles and doubles model CC2 and static polarizabilities for second-order Mo̸ller-Plesset perturbation theory. Both are combined with the resolution-of-the-identity approximation for electron repulsion integrals to achieve unprecedented low operation counts, input-output, and disc space demands. To avoid the storage of double excitation amplitudes during the calculation of derivatives of density matrices, we employ in addition a numerical Laplace transformation for orbital energy denominators. It is shown that the error introduced by this approximation is negligible already with a small number of sampling points. Thereby an implementation of second-order one-particle properties is realized, which avoids completely the storage of quantities scaling with the fourth power of the system size. The implementation is tested on a set of organic molecules including large fused aromatic ring systems and the C(60) fullerene. It is demonstrated that exploiting symmetry and shared memory parallelization, second-order properties for such systems can be evaluated at the CC2 and MP2 level within a few hours of calculation time. As large scale applications, we present results for the 7-, 9-, and 11-ring helicenes. PMID:22583209

  9. Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2

    NASA Astrophysics Data System (ADS)

    Hohenstein, Edward G.; Kokkila, Sara I. L.; Parrish, Robert M.; Martínez, Todd J.

    2013-03-01

    The second-order approximate coupled cluster singles and doubles method (CC2) is a valuable tool in electronic structure theory. Although the density fitting approximation has been successful in extending CC2 to larger molecules, it cannot address the steep O(N^5) scaling with the number of basis functions, N. Here, we introduce the tensor hypercontraction (THC) approximation to CC2 (THC-CC2), which reduces the scaling to O(N^4) and the storage requirements to O(N^2). We present an algorithm to efficiently evaluate the THC-CC2 correlation energy and demonstrate its quartic scaling. This implementation of THC-CC2 uses a grid-based least-squares THC (LS-THC) approximation to the density-fitted electron repulsion integrals. The accuracy of the CC2 correlation energy under these approximations is shown to be suitable for most practical applications.

  10. Approximating electronically excited states with equation-of-motion linear coupled-cluster theory

    SciTech Connect

    Byrd, Jason N. Rishi, Varun; Perera, Ajith; Bartlett, Rodney J.

    2015-10-28

    A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order Møller-Plesset partitioning of the Hamiltonian is used to obtain the well known equation-of-motion many-body perturbation theory equations and two new equation-of-motion methods based on the linear coupled-cluster doubles and linear coupled-cluster singles and doubles wavefunctions. These new methods are benchmarked against very accurate theoretical and experimental spectra from 25 small organic molecules. It is found that the proposed methods have excellent agreement with canonical equation-of-motion coupled-cluster singles and doubles state for state orderings and relative excited state energies as well as acceptable quantitative agreement for absolute excitation energies compared with the best estimate theory and experimental spectra.

  11. Model of electron tunneling coupled to torsional vibrations: Exact solution and study of performance of approximation methods

    NASA Astrophysics Data System (ADS)

    Gráf, Lukáš; Čížek, Martin

    2014-09-01

    A two dimensional model for the electron interaction with molecular vibrations in molecular junctions is proposed. Alternatively the model can be applied to tunneling through a cylindrical nano-structure. The transmission function is calculated accurately numerically. The exact results are then compared with various approximations: (1) completely frozen vibrations for very light molecule, (2) Chase approximation for very heavy molecule, and (3) discrete-state-in-continuum model in resonant regime. The validity of these approximations is discussed in terms of the characteristic time-scales and coupling strengths. The excitation of the vibrational degree of freedom and the emergence of prominent threshold structures in the strong coupling regime are discussed in more details.

  12. Tuning the Reactivity of Radical through a Triplet Diradical Cu(II) Intermediate in Radical Oxidative Cross-Coupling

    PubMed Central

    Zhou, Liangliang; Yi, Hong; Zhu, Lei; Qi, Xiaotian; Jiang, Hanpeng; Liu, Chao; Feng, Yuqi; Lan, Yu; Lei, Aiwen

    2015-01-01

    Highly selective radical/radical cross-coupling is paid more attention in bond formations. However, due to their intrinsic active properties, radical species are apt to achieve homo-coupling instead of cross-coupling, which makes the selective cross-coupling as a great challenge and almost untouched. Herein a notable strategy to accomplish direct radical/radical oxidative cross-coupling has been demonstrated, that is metal tuning a transient radical to a persistent radical intermediate followed by coupling with another transient radical. Here, a transient nitrogen-centered radical is tuned to a persistent radical complex by copper catalyst, followed by coupling with a transient allylic carbon-centered radical. Firstly, nitrogen-centered radical generated from N-methoxybenzamide stabilized by copper catalyst was successfully observed by EPR. Then DFT calculations revealed that a triplet diradical Cu(II) complex formed from the chelation N-methoxybenzamide nitrogen-centered radical to Cu(II) is a persistent radical species. Moreover, conceivable nitrogen-centered radical Cu(II) complex was observed by high-resolution electrospray ionization mass spectrometry (ESI-MS). Ultimately, various allylic amides derivatives were obtained in good yields by adopting this strategy, which might inspire a novel and promising landscape in radical chemistry. PMID:26525888

  13. Tuning the Reactivity of Radical through a Triplet Diradical Cu(II) Intermediate in Radical Oxidative Cross-Coupling

    NASA Astrophysics Data System (ADS)

    Zhou, Liangliang; Yi, Hong; Zhu, Lei; Qi, Xiaotian; Jiang, Hanpeng; Liu, Chao; Feng, Yuqi; Lan, Yu; Lei, Aiwen

    2015-11-01

    Highly selective radical/radical cross-coupling is paid more attention in bond formations. However, due to their intrinsic active properties, radical species are apt to achieve homo-coupling instead of cross-coupling, which makes the selective cross-coupling as a great challenge and almost untouched. Herein a notable strategy to accomplish direct radical/radical oxidative cross-coupling has been demonstrated, that is metal tuning a transient radical to a persistent radical intermediate followed by coupling with another transient radical. Here, a transient nitrogen-centered radical is tuned to a persistent radical complex by copper catalyst, followed by coupling with a transient allylic carbon-centered radical. Firstly, nitrogen-centered radical generated from N-methoxybenzamide stabilized by copper catalyst was successfully observed by EPR. Then DFT calculations revealed that a triplet diradical Cu(II) complex formed from the chelation N-methoxybenzamide nitrogen-centered radical to Cu(II) is a persistent radical species. Moreover, conceivable nitrogen-centered radical Cu(II) complex was observed by high-resolution electrospray ionization mass spectrometry (ESI-MS). Ultimately, various allylic amides derivatives were obtained in good yields by adopting this strategy, which might inspire a novel and promising landscape in radical chemistry.

  14. Tuning the Reactivity of Radical through a Triplet Diradical Cu(II) Intermediate in Radical Oxidative Cross-Coupling.

    PubMed

    Zhou, Liangliang; Yi, Hong; Zhu, Lei; Qi, Xiaotian; Jiang, Hanpeng; Liu, Chao; Feng, Yuqi; Lan, Yu; Lei, Aiwen

    2015-01-01

    Highly selective radical/radical cross-coupling is paid more attention in bond formations. However, due to their intrinsic active properties, radical species are apt to achieve homo-coupling instead of cross-coupling, which makes the selective cross-coupling as a great challenge and almost untouched. Herein a notable strategy to accomplish direct radical/radical oxidative cross-coupling has been demonstrated, that is metal tuning a transient radical to a persistent radical intermediate followed by coupling with another transient radical. Here, a transient nitrogen-centered radical is tuned to a persistent radical complex by copper catalyst, followed by coupling with a transient allylic carbon-centered radical. Firstly, nitrogen-centered radical generated from N-methoxybenzamide stabilized by copper catalyst was successfully observed by EPR. Then DFT calculations revealed that a triplet diradical Cu(II) complex formed from the chelation N-methoxybenzamide nitrogen-centered radical to Cu(II) is a persistent radical species. Moreover, conceivable nitrogen-centered radical Cu(II) complex was observed by high-resolution electrospray ionization mass spectrometry (ESI-MS). Ultimately, various allylic amides derivatives were obtained in good yields by adopting this strategy, which might inspire a novel and promising landscape in radical chemistry. PMID:26525888

  15. Developments in stochastic coupled cluster theory: The initiator approximation and application to the uniform electron gas.

    PubMed

    Spencer, James S; Thom, Alex J W

    2016-02-28

    We describe further details of the stochastic coupled cluster method and a diagnostic of such calculations, the shoulder height, akin to the plateau found in full configuration interaction quantum Monte Carlo. We describe an initiator modification to stochastic coupled cluster theory and show that initiator calculations can at times be extrapolated to the unbiased limit. We apply this method to the 3D 14-electron uniform electron gas and present complete basis set limit values of the coupled cluster singles and doubles (CCSD) and previously unattainable coupled cluster singles and doubles with perturbative triples (CCSDT) correlation energies for up to r(s) = 2, showing a requirement to include triple excitations to accurately calculate energies at high densities. PMID:26931682

  16. Coupled-electron-pair approximation calculations on open-shell molecules: The two lowest states of HeNe/sup +/

    SciTech Connect

    Wasilewski, J.; Staemmler, V.; Koch, S.

    1988-08-01

    Extensive ab initio calculations at coupled-electron-pair approximation and multireference configuration interaction levels have been performed for the two lowest states X /sup 2/..sigma../sup +/ and A/sup 2/Pi of HeNe/sup +/. Spin-orbit coupling has been included on a semiempirical basis in order to account for the strong mixing between the X /sup 2/..sigma../sub 1/2//sup +/ and A/sub 2//sup 2/Pi/sub 1/2/ components, which influences the properties of both these states in the experimentally observed region at large internuclear distances.

  17. Mode coupling theory analysis of electrolyte solutions: Time dependent diffusion, intermediate scattering function, and ion solvation dynamics

    NASA Astrophysics Data System (ADS)

    Roy, Susmita; Yashonath, Subramanian; Bagchi, Biman

    2015-03-01

    A self-consistent mode coupling theory (MCT) with microscopic inputs of equilibrium pair correlation functions is developed to analyze electrolyte dynamics. We apply the theory to calculate concentration dependence of (i) time dependent ion diffusion, (ii) intermediate scattering function of the constituent ions, and (iii) ion solvation dynamics in electrolyte solution. Brownian dynamics with implicit water molecules and molecular dynamics method with explicit water are used to check the theoretical predictions. The time dependence of ionic self-diffusion coefficient and the corresponding intermediate scattering function evaluated from our MCT approach show quantitative agreement with early experimental and present Brownian dynamic simulation results. With increasing concentration, the dispersion of electrolyte friction is found to occur at increasingly higher frequency, due to the faster relaxation of the ion atmosphere. The wave number dependence of intermediate scattering function, F(k, t), exhibits markedly different relaxation dynamics at different length scales. At small wave numbers, we find the emergence of a step-like relaxation, indicating the presence of both fast and slow time scales in the system. Such behavior allows an intriguing analogy with temperature dependent relaxation dynamics of supercooled liquids. We find that solvation dynamics of a tagged ion exhibits a power law decay at long times—the decay can also be fitted to a stretched exponential form. The emergence of the power law in solvation dynamics has been tested by carrying out long Brownian dynamics simulations with varying ionic concentrations. The solvation time correlation and ion-ion intermediate scattering function indeed exhibit highly interesting, non-trivial dynamical behavior at intermediate to longer times that require further experimental and theoretical studies.

  18. Remarkable coincidence for the top Yukawa coupling and an approximately massless bound state

    SciTech Connect

    Froggatt, C. D.; Nielsen, H. B.

    2009-08-01

    We calculate, with several corrections, the nonrelativistic binding by Higgs exchange and gluon exchange between six top and six antitop quarks (actually replaced by left-handed b quarks from time to time). The remarkable result is that, within our calculational accuracy of the order of 14% in the top-quark Yukawa coupling g{sub t}, the experimental running top-quark Yukawa coupling g{sub t}=0.935 happens to have just that value which gives a perfect cancellation of the unbound mass=12 top-quark masses by this binding energy. In other words the bound state is massless to the accuracy of our calculation. Our calculation is in disagreement with a similar calculation by Kuchiev et al., but this deviation may be explained by a phase transition. We and Kuchiev et al. compute on different sides of this phase transition.

  19. Analysis, approximation, and computation of a coupled solid/fluid temperature control problem

    NASA Technical Reports Server (NTRS)

    Gunzburger, Max D.; Lee, Hyung C.

    1993-01-01

    An optimization problem is formulated motivated by the desire to remove temperature peaks, i.e., 'hot spots', along the bounding surfaces of containers of fluid flows. The heat equation of the solid container is coupled to the energy equations for the fluid. Heat sources can be located in the solid body, the fluid, or both. Control is effected by adjustments to the temperature of the fluid at the inflow boundary. Both mathematical analyses and computational experiments are given.

  20. Use of Data to Improve Seasonal-to-Interannual Forecasts Simulated by Intermediate Coupled Models

    NASA Technical Reports Server (NTRS)

    Perigaud, C.; Cassou, C.; Dewitte, B.; Fu, L-L.; Neelin, J.

    1999-01-01

    This paper provides a detailed illustration that it can be much more beneficial for ENSO forecasting to use data to improve the model parameterizations rather than to modify the initial conditions to gain in consistency with the simulated coupled system.

  1. Nuclear excitations as coupled one and two random-phase-approximation modes

    NASA Astrophysics Data System (ADS)

    Gambacurta, D.; Catara, F.; Grasso, M.; Sambataro, M.; Andrés, M. V.; Lanza, E. G.

    2016-02-01

    We present an extension of the random-phase approximation (RPA) where the RPA phonons are used as building blocks to construct the excited states. In our model, that we call double RPA (DRPA), we include up to two RPA phonons. This is an approximate and simplified way, with respect to the full second random-phase approximation (SRPA), to extend the RPA by including two-particle-two-hole configurations. Some limitations of the standard SRPA model, related to the violation of the stability condition, are not encountered in the DRPA. We also verify in this work that the energy-weighted sum rules are satisfied. The DRPA is applied to low-energy modes and giant resonances in the nucleus 16O. We show that the model (i) produces a global downwards shift of the energies with respect to the RPA spectra and (ii) provides a shift that is, however, strongly reduced compared to that generated by the standard SRPA. This model represents an alternative way of correcting for the SRPA anomalous energy shift, compared to a recently developed extension of the SRPA, where a subtraction procedure is applied. The DRPA provides results in good agreement with the experimental energies, with the exception of those low-lying states that have a dominant two-particle-two-hole nature. For describing such states, higher-order calculations are needed.

  2. Fano-Agarwal couplings and non-rotating wave approximation in single-photon timed Dicke subradiance

    NASA Astrophysics Data System (ADS)

    Mirza, Imran M.; Begzjav, Tuguldur

    2016-04-01

    Recently a new class of single-photon timed Dicke (TD) subradiant states has been introduced with possible applications in single-photon–based quantum information storage and on demand ultrafast retrieval (Scully M. O., Phys. Rev. Lett., 115 (2015) 243602). However, the influence of any kind of virtual processes on the decay of these new kind of subradiant states has been left as an open question. In the present paper, we focus on this problem in detail. In particular, we investigate how pure Fano-Agarwal couplings and other virtual processes arising from non-rotating wave approximation impact the decay of otherwise sub- and superradiant states. In addition to the overall virtual couplings among all TD states, we also focus on the dominant role played by the couplings between specific TD states.

  3. Description of spin–orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory

    SciTech Connect

    Krause, Katharina; Klopper, Wim

    2015-03-14

    A generalization of the approximated coupled-cluster singles and doubles method and the algebraic diagrammatic construction scheme up to second order to two-component spinors obtained from a relativistic Hartree–Fock calculation is reported. Computational results for zero-field splittings of atoms and monoatomic cations, triplet lifetimes of two organic molecules, and the spin-forbidden part of the UV/Vis absorption spectrum of tris(ethylenediamine)cobalt(III) are presented.

  4. Supersolid phase accompanied by a quantum critical point in the intermediate coupling regime of the Holstein model.

    PubMed

    Murakami, Yuta; Werner, Philipp; Tsuji, Naoto; Aoki, Hideo

    2014-12-31

    We reveal that electron-phonon systems described by the Holstein model on a bipartite lattice exhibit, away from half filling, a supersolid (SS) phase characterized by coexisting charge order (CO) and superconductivity (SC), and an accompanying quantum critical point (QCP). The SS phase, demonstrated by the dynamical mean-field theory with a quantum Monte Carlo impurity solver, emerges in the intermediate-coupling regime, where the peak of the Tc dome is located and the metal-insulator crossover occurs. On the other hand, in the weak- and strong-coupling regimes the CO-SC boundary is of first order with no intervening SS phases. The QCP is associated with the continuous transition from SS to SC and characterized by a reentrant behavior of the SS around it. We further show that the SS-SC transition is hallmarked by diverging charge fluctuations and a kink (peak) in the superfluid density. PMID:25615362

  5. Supersolid Phase Accompanied by a Quantum Critical Point in the Intermediate Coupling Regime of the Holstein Model

    NASA Astrophysics Data System (ADS)

    Murakami, Yuta; Werner, Philipp; Tsuji, Naoto; Aoki, Hideo

    2014-12-01

    We reveal that electron-phonon systems described by the Holstein model on a bipartite lattice exhibit, away from half filling, a supersolid (SS) phase characterized by coexisting charge order (CO) and superconductivity (SC), and an accompanying quantum critical point (QCP). The SS phase, demonstrated by the dynamical mean-field theory with a quantum Monte Carlo impurity solver, emerges in the intermediate-coupling regime, where the peak of the Tc dome is located and the metal-insulator crossover occurs. On the other hand, in the weak- and strong-coupling regimes the CO-SC boundary is of first order with no intervening SS phases. The QCP is associated with the continuous transition from SS to SC and characterized by a reentrant behavior of the SS around it. We further show that the SS-SC transition is hallmarked by diverging charge fluctuations and a kink (peak) in the superfluid density.

  6. Local isotropic diffusion approximation for coupled internal and overall molecular motions in NMR spin relaxation.

    PubMed

    Gill, Michelle L; Palmer, Arthur G

    2014-09-25

    The present work demonstrates that NMR spin relaxation rate constants for molecules interconverting between states with different diffusion tensors can be modeled theoretically by combining orientational correlation functions for exchanging spherical molecules with locally isotropic approximations for the diffusion anisotropic tensors. The resulting expressions are validated by comparison with correlation functions obtained by Monte Carlo simulations and are accurate for moderate degrees of diffusion anisotropy typically encountered in investigations of globular proteins. The results are complementary to an elegant, but more complex, formalism that is accurate for all degrees of diffusion anisotropy [Ryabov, Y.; Clore, G. M.; Schwieters, C. D. J. Chem. Phys. 2012, 136, 034108]. PMID:25167331

  7. Efficient Approximate Bayesian Computation Coupled With Markov Chain Monte Carlo Without Likelihood

    PubMed Central

    Wegmann, Daniel; Leuenberger, Christoph; Excoffier, Laurent

    2009-01-01

    Approximate Bayesian computation (ABC) techniques permit inferences in complex demographic models, but are computationally inefficient. A Markov chain Monte Carlo (MCMC) approach has been proposed (Marjoram et al. 2003), but it suffers from computational problems and poor mixing. We propose several methodological developments to overcome the shortcomings of this MCMC approach and hence realize substantial computational advances over standard ABC. The principal idea is to relax the tolerance within MCMC to permit good mixing, but retain a good approximation to the posterior by a combination of subsampling the output and regression adjustment. We also propose to use a partial least-squares (PLS) transformation to choose informative statistics. The accuracy of our approach is examined in the case of the divergence of two populations with and without migration. In that case, our ABC–MCMC approach needs considerably lower computation time to reach the same accuracy than conventional ABC. We then apply our method to a more complex case with the estimation of divergence times and migration rates between three African populations. PMID:19506307

  8. The Effect of Approximating Some Molecular Integrals in Coupled-Cluster Calculations: Fundamental Frequencies and Rovibrational Spectroscopic Constants of Cyclopropenylidene

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Dateo, Christopher E.

    2005-01-01

    The singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, denoted CCSD(T), has been used, in conjunction with approximate integral techniques, to compute highly accurate rovibrational spectroscopic constants of cyclopropenylidene, C3H2. The approximate integral technique was proposed in 1994 by Rendell and Lee in order to avoid disk storage and input/output bottlenecks, and today it will also significantly aid in the development of algorithms for distributed memory, massively parallel computer architectures. It is shown in this study that use of approximate integrals does not impact the accuracy of CCSD(T) calculations. In addition, the most accurate spectroscopic data yet for C3H2 is presented based on a CCSD(T)/cc-pVQZ quartic force field that is modified to include the effects of core-valence electron correlation. Cyclopropenylidene is of great astronomical and astrobiological interest because it is the smallest aromatic ringed compound to be positively identified in the interstellar medium, and is thus involved in the prebiotic processing of carbon and hydrogen. The singles and doubles coupled-cluster method that includes a perturbational estimate of

  9. Phase integral approximation for coupled ordinary differential equations of the Schroedinger type

    SciTech Connect

    Skorupski, Andrzej A.

    2008-05-15

    Four generalizations of the phase integral approximation (PIA) to sets of ordinary differential equations of Schroedinger type [u{sub j}{sup ''}(x)+{sigma}{sub k=1}{sup N}R{sub jk}(x)u{sub k}(x)=0, j=1,2,...,N] are described. The recurrence relations for higher order corrections are given in a form valid to arbitrary order and for the matrix R(x)[{identical_to}(R{sub jk}(x))] either Hermitian or non-Hermitian. For Hermitian and negative definite R(x) matrices, a Wronskian conserving PIA theory is formulated, which generalizes Fulling's current conserving theory pertinent to positive definite R(x) matrices. The idea of a modification of the PIA, which is well known for one equation [u{sup ''}(x)+R(x)u(x)=0], is generalized to sets. A simplification of Wronskian or current conserving theories is proposed which in each order eliminates one integration from the formulas for higher order corrections. If the PIA is generated by a nondegenerate eigenvalue of the R(x) matrix, the eliminated integration is the only one present. In that case, the simplified theory becomes fully algorithmic and is generalized to non-Hermitian R(x) matrices. The general theory is illustrated by a few examples automatically generated by using the author's program in MATHEMATICA published in e-print arXiv:0710.5406 [math-ph].

  10. Rate parameters for coupled vibration-dissociation in a generalized SSH approximation. [Schwarz, Slawsky, and Herzfeld

    SciTech Connect

    Sharma, S.P.; Huo, W.M.; Park, C.

    1988-01-01

    A theoretical study of vibrational excitations and dissociations of nitrogen undergoing a nonequilibrium relaxation process upon heating and cooling is reported. The rate coefficients for collisional induced vibrational transitions and transitions from a bound vibrational state into a dissociative state have been calculated using an extension of the theory originally proposed by Schwarz (SSH) et al. (1952). High-lying vibrational states and dissociative states were explicitly included but rotational energy transfer was neglected. The transition probabilities calculated from the SSH theory were fed into the master equation, which was integrated numerically to determine the population distribution of the vibrational states as well as bulk thermodynamic properties. The results show that: (1) the transition rates have a minimum near the middle of the bound vibrational levels, causing a bottleneck in the vibrational relaxation and dissociation rates; (2) high vibrational states are always in equilibrium with the dissociative state; (3) for the heating case, only the low vibrational states relax according to the Landau-Teller theory; (4) for the cooling case, vibrational relaxation cannot be described by a rate equation; (5) Park's (1985, 1988) two-temperature model is approximately valid; and (6) the average vibrational energy removed in dissociation is about 30 percent of the dissociation energy. 29 references.

  11. Electron-Phonon Coupling and Energy Flow in a Simple Metal beyond the Two-Temperature Approximation

    NASA Astrophysics Data System (ADS)

    Waldecker, Lutz; Bertoni, Roman; Ernstorfer, Ralph; Vorberger, Jan

    2016-04-01

    The electron-phonon coupling and the corresponding energy exchange are investigated experimentally and by ab initio theory in nonequilibrium states of the free-electron metal aluminium. The temporal evolution of the atomic mean-squared displacement in laser-excited thin freestanding films is monitored by femtosecond electron diffraction. The electron-phonon coupling strength is obtained for a range of electronic and lattice temperatures from density functional theory molecular dynamics simulations. The electron-phonon coupling parameter extracted from the experimental data in the framework of a two-temperature model (TTM) deviates significantly from the ab initio values. We introduce a nonthermal lattice model (NLM) for describing nonthermal phonon distributions as a sum of thermal distributions of the three phonon branches. The contributions of individual phonon branches to the electron-phonon coupling are considered independently and found to be dominated by longitudinal acoustic phonons. Using all material parameters from first-principles calculations except the phonon-phonon coupling strength, the prediction of the energy transfer from electrons to phonons by the NLM is in excellent agreement with time-resolved diffraction data. Our results suggest that the TTM is insufficient for describing the microscopic energy flow even for simple metals like aluminium and that the determination of the electron-phonon coupling constant from time-resolved experiments by means of the TTM leads to incorrect values. In contrast, the NLM describing transient phonon populations by three parameters appears to be a sufficient model for quantitatively describing electron-lattice equilibration in aluminium. We discuss the general applicability of the NLM and provide a criterion for the suitability of the two-temperature approximation for other metals.

  12. Approximate solution of oil film load-carrying capacity of turbulent journal bearing with couple stress flow

    NASA Astrophysics Data System (ADS)

    Zhang, Yongfang; Wu, Peng; Guo, Bo; Lü, Yanjun; Liu, Fuxi; Yu, Yingtian

    2015-01-01

    The instability of the rotor dynamic system supported by oil journal bearing is encountered frequently, such as the half-speed whirl of the rotor, which is caused by oil film lubricant with nonlinearity. Currently, more attention is paid to the physical characteristics of oil film due to an oil-lubricated journal bearing being the important supporting component of the bearing-rotor systems and its nonlinear nature. In order to analyze the lubrication characteristics of journal bearings efficiently and save computational efforts, an approximate solution of nonlinear oil film forces of a finite length turbulent journal bearing with couple stress flow is proposed based on Sommerfeld and Ocvirk numbers. Reynolds equation in lubrication of a finite length turbulent journal bearing is solved based on multi-parametric principle. Load-carrying capacity of nonlinear oil film is obtained, and the results obtained by different methods are compared. The validation of the proposed method is verified, meanwhile, the relationships of load-carrying capacity versus eccentricity ratio and width-to-diameter ratio under turbulent and couple stress working conditions are analyzed. The numerical results show that both couple stress flow and eccentricity ratio have obvious influence on oil film pressure distribution, and the proposed method approximates the load-carrying capacity of turbulent journal bearings efficiently with various width-to-diameter ratios. This research proposes an approximate solution of oil film load-carrying capacity of turbulent journal bearings with different width-to-diameter ratios, which are suitable for high eccentricity ratios and heavy loads.

  13. Time-averaging approximation in the interaction picture: Absorption line shapes for coupled chromophores with application to liquid water

    NASA Astrophysics Data System (ADS)

    Yang, Mino; Skinner, J. L.

    2011-10-01

    The time-averaging approximation (TAA), originally developed to calculate vibrational line shapes for coupled chromophores using mixed quantum/classical methods, is reformulated. In the original version of the theory, time averaging was performed for the full one-exciton Hamiltonian, while herein the time averaging is performed on the coupling (off-diagonal) Hamiltonian in the interaction picture. As a result, the influence of the dynamic fluctuations of the transition energies is more accurately described. We compare numerical results of the two versions of the TAA with numerically exact results for the vibrational absorption line shape of the OH stretching modes in neat water. It is shown that the TAA in the interaction picture yields theoretical line shapes that are in better agreement with exact results.

  14. Coupled-Cluster Theory Employing Approximate Integrals: An Approach to Avoid the Input/Output and Storage Bottlenecks

    NASA Technical Reports Server (NTRS)

    Rendell, Alistair P.; Lee, Timothy J.

    1994-01-01

    By representing orbital products in an expansion basis, certain classes of two-electron integrals are approximated for use in CCSD(T) calculations (singles and doubles coupled-cluster plus a perturbational estimate of the effects of connected triple excitations). This leads to a very large reduction in disk storage and input/output requirements, with usually only a modest increase in computational effort. The new procedure will allow very large CCSD(T) calculations to be undertaken, limited only by available processor time. Using the molecular basis as the expansion basis, explicit numerical comparisons of equilibrium geometries, harmonic frequencies, and energy differences indicate that the error due to the use of approximate integrals is less than the error associated with truncation of the molecular basis set.

  15. Communication: Two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation

    NASA Astrophysics Data System (ADS)

    Krause, Katharina; Klopper, Wim

    2013-11-01

    Within the framework of density-functional theory, the correlation energy is computed in the random-phase approximation (RPA) using spinors obtained from a two-component relativistic Kohn-Sham calculation accounting for spin-orbit interactions. Ring-coupled-cluster equations are solved to obtain the two-component RPA correlation energy. Results are presented for the hydrides of the halogens Br, I, and At as well as of the coinage metals Cu, Ag, and Au, based on two-component relativistic exact-decoupling Kohn-Sham calculations.

  16. Communication: Two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation

    SciTech Connect

    Krause, Katharina; Klopper, Wim

    2013-11-21

    Within the framework of density-functional theory, the correlation energy is computed in the random-phase approximation (RPA) using spinors obtained from a two-component relativistic Kohn–Sham calculation accounting for spin–orbit interactions. Ring-coupled-cluster equations are solved to obtain the two-component RPA correlation energy. Results are presented for the hydrides of the halogens Br, I, and At as well as of the coinage metals Cu, Ag, and Au, based on two-component relativistic exact-decoupling Kohn–Sham calculations.

  17. Flexible nuclear screening approximation to the two-electron spin–orbit coupling based on ab initio parameterization

    SciTech Connect

    Chalupský, Jakub Yanai, Takeshi

    2013-11-28

    The derivation, implementation, and validation of a new approximation to the two-electron spin–orbit coupling (SOC) terms is reported. The approximation, referred to as flexible nuclear screening spin–orbit, is based on the effective one-electron spin–orbit operator and accounts for two-electron SOC effects by screening nuclear charges. A highly flexible scheme for the nuclear screening is developed, mainly using parameterization based on ab initio atomic SOC calculations. Tabulated screening parameters are provided for contracted and primitive Gaussian-type basis functions of the ANO-RCC basis set for elements from H to Cm. The strategy for their adaptation to any other Gaussian basis set is presented and validated. A model to correct for the effect of splitting of transition metal d orbitals on their SOC matrix elements is introduced. The method is applied to a representative set of molecules, and compared to exact treatment and other approximative approaches at the same level of relativistic theory. The calculated SOC matrix elements are in very good agreement with their “exact” values; deviation below 1% is observed on average. The presented approximation is considered to be generally applicable, simple to implement, highly efficient, and accurate.

  18. Flexible nuclear screening approximation to the two-electron spin-orbit coupling based on ab initio parameterization

    NASA Astrophysics Data System (ADS)

    Chalupský, Jakub; Yanai, Takeshi

    2013-11-01

    The derivation, implementation, and validation of a new approximation to the two-electron spin-orbit coupling (SOC) terms is reported. The approximation, referred to as flexible nuclear screening spin-orbit, is based on the effective one-electron spin-orbit operator and accounts for two-electron SOC effects by screening nuclear charges. A highly flexible scheme for the nuclear screening is developed, mainly using parameterization based on ab initio atomic SOC calculations. Tabulated screening parameters are provided for contracted and primitive Gaussian-type basis functions of the ANO-RCC basis set for elements from H to Cm. The strategy for their adaptation to any other Gaussian basis set is presented and validated. A model to correct for the effect of splitting of transition metal d orbitals on their SOC matrix elements is introduced. The method is applied to a representative set of molecules, and compared to exact treatment and other approximative approaches at the same level of relativistic theory. The calculated SOC matrix elements are in very good agreement with their "exact" values; deviation below 1% is observed on average. The presented approximation is considered to be generally applicable, simple to implement, highly efficient, and accurate.

  19. Dual coupled radiative transfer equation and diffusion approximation for the solution of the forward problem in fluorescence molecular imaging

    NASA Astrophysics Data System (ADS)

    Gorpas, Dimitris; Andersson-Engels, Stefan

    2012-03-01

    The solution of the forward problem in fluorescence molecular imaging is among the most important premises for the successful confrontation of the inverse reconstruction problem. To date, the most typical approach has been the application of the diffusion approximation as the forward model. This model is basically a first order angular approximation for the radiative transfer equation, and thus it presents certain limitations. The scope of this manuscript is to present the dual coupled radiative transfer equation and diffusion approximation model for the solution of the forward problem in fluorescence molecular imaging. The integro-differential equations of its weak formalism were solved via the finite elements method. Algorithmic blocks with cubature rules and analytical solutions of the multiple integrals have been constructed for the solution. Furthermore, specialized mapping matrices have been developed to assembly the finite elements matrix. As a radiative transfer equation based model, the integration over the angular discretization was implemented analytically, while quadrature rules were applied whenever required. Finally, this model was evaluated on numerous virtual phantoms and its relative accuracy, with respect to the radiative transfer equation, was over 95%, when the widely applied diffusion approximation presented almost 85% corresponding relative accuracy for the fluorescence emission.

  20. Testing a four-dimensional variational data assimilation method using an improved intermediate coupled model for ENSO analysis and prediction

    NASA Astrophysics Data System (ADS)

    Gao, Chuan; Wu, Xinrong; Zhang, Rong-Hua

    2016-07-01

    A four-dimensional variational (4D-Var) data assimilation method is implemented in an improved intermediate coupled model (ICM) of the tropical Pacific. A twin experiment is designed to evaluate the impact of the 4D-Var data assimilation algorithm on ENSO analysis and prediction based on the ICM. The model error is assumed to arise only from the parameter uncertainty. The "observation" of the SST anomaly, which is sampled from a "truth" model simulation that takes default parameter values and has Gaussian noise added, is directly assimilated into the assimilation model with its parameters set erroneously. Results show that 4D-Var effectively reduces the error of ENSO analysis and therefore improves the prediction skill of ENSO events compared with the non-assimilation case. These results provide a promising way for the ICM to achieve better real-time ENSO prediction.

  1. Solution of the Fröhlich polaron problem at intermediate couplings

    NASA Astrophysics Data System (ADS)

    Grusdt, Fabian; Shchadilova, Yulia E.; Rubtsov, Alexey N.; Demler, Eugene

    2015-05-01

    We develop a renormalization group approach for analyzing Fröhlich polarons and apply it to a problem of impurity atoms immersed in a Bose-Einstein condensate (BEC) of ultra cold atoms. Polaron energies obtained by our method are in excellent agreement with recent diagrammatic Monte Carlo calculations for a wide range of interaction strengths. We show analytically that the energy of the Fröhlich polaron in a BEC is logarithmically UV divergent, and present a regularization scheme. This allows us to make predictions for the polaron energy, which can be tested in future experiments. Furthermore we calculate the effective mass of polarons and find a smooth crossover from weak to strong coupling regimes. Our method can be generalized to non-equilibrium polaron problems.

  2. Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation

    NASA Astrophysics Data System (ADS)

    König, Carolin; Schlüter, Nicolas; Neugebauer, Johannes

    2013-01-01

    In subsystem time-dependent density functional theory (TDDFT) [J. Neugebauer, J. Chem. Phys. 126, 134116 (2007), 10.1063/1.2713754] localized excitations are used to calculate delocalized excitations in large chromophore aggregates. We have extended this formalism to allow for the Tamm-Dancoff approximation (TDA). The resulting response equations have a form similar to a perturbative configuration interaction singles (CIS) approach. Thus, the inter-subsystem matrix elements in subsystem TDA can, in contrast to the full subsystem-TDDFT case, directly be interpreted as exciton coupling matrix elements. Here, we present the underlying theory of subsystem TDDFT within the TDA as well as first applications. Since for some classes of pigments, such as linear polyenes and carotenoids, TDA has been reported to perform better than full TDDFT, we also report applications of this formalism to exciton couplings in dimers of such pigments and in mixed bacteriochlorophyll-carotenoid systems. The improved description of the exciton couplings can be traced back to a more balanced description of the involved local excitations.

  3. The effect of local approximations in the ground-state coupled cluster wave function on electron affinities of large molecules

    NASA Astrophysics Data System (ADS)

    Korona, Tatiana

    2012-02-01

    A possibility to calculate electron affinities (EAs) by a software devised for electron excitations is exploited to examine the accuracy of a partly local EA-EOM-CCSD method. In the proposed approach local approximations are applied to the ground-state coupled cluster wave function, while the EAs themselves are obtained in a full configurational space. The results of a numerical test for 14 molecules show that already with standard local settings the method reproduces the nonlocal EAs with the average error of 0.009 eV. Since the EA-EOM step of the calculation requires less computational resources than the computation of the CCSD ground state, the proposed hybrid approach can become a valuable tool for obtaining the EAs for molecules, which are too large for a canonical CCSD calculation, but still small enough for the EA-EOM step to be performed in a nonlocal way.

  4. Approximate message-passing with spatially coupled structured operators, with applications to compressed sensing and sparse superposition codes

    NASA Astrophysics Data System (ADS)

    Barbier, Jean; Schülke, Christophe; Krzakala, Florent

    2015-05-01

    We study the behavior of approximate message-passing (AMP), a solver for linear sparse estimation problems such as compressed sensing, when the i.i.d matrices—for which it has been specifically designed—are replaced by structured operators, such as Fourier and Hadamard ones. We show empirically that after proper randomization, the structure of the operators does not significantly affect the performances of the solver. Furthermore, for some specially designed spatially coupled operators, this allows a computationally fast and memory efficient reconstruction in compressed sensing up to the information-theoretical limit. We also show how this approach can be applied to sparse superposition codes, allowing the AMP decoder to perform at large rates for moderate block length.

  5. Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations

    SciTech Connect

    Goings, Joshua J.; Li, Xiaosong; Caricato, Marco; Frisch, Michael J.

    2014-10-28

    Methods for fast and reliable computation of electronic excitation energies are in short supply, and little is known about their systematic performance. This work reports a comparison of several low-scaling approximations to the equation of motion coupled cluster singles and doubles (EOM–CCSD) and linear-response coupled cluster singles and doubles (LR–CCSD) equations with other single reference methods for computing the vertical electronic transition energies of 11 small organic molecules. The methods, including second order equation-of-motion many-body perturbation theory (EOM–MBPT2) and its partitioned variant, are compared to several valence and Rydberg singlet states. We find that the EOM–MBPT2 method was rarely more than a tenth of an eV from EOM–CCSD calculated energies, yet demonstrates a performance gain of nearly 30%. The partitioned equation-of-motion approach, P–EOM–MBPT2, which is an order of magnitude faster than EOM–CCSD, outperforms the CIS(D) and CC2 in the description of Rydberg states. CC2, on the other hand, excels at describing valence states where P–EOM–MBPT2 does not. The difference between the CC2 and P–EOM–MBPT2 can ultimately be traced back to how each method approximates EOM–CCSD and LR–CCSD. The results suggest that CC2 and P–EOM–MBPT2 are complementary: CC2 is best suited for the description of valence states while P–EOM–MBPT2 proves to be a superior O(N{sup 5}) method for the description of Rydberg states.

  6. Analysis of spin crossover nanochains using parabolic approximation in the framework of atom-phonon coupling model

    NASA Astrophysics Data System (ADS)

    Chiruta, D.; Jureschi, C.-M.; Linares, J.; Nasser, J.; Rotaru, A.

    2015-11-01

    In this paper the atom-phonon coupling model is applied to explain and illustrate the behavior of a linear chain of molecules in the case of spin crossover (SCO) compounds. It is well known that besides the system's cooperativity which influences the hysteretic behavior of SCO complexes, the size of the system also plays a determinant role. The system's properties are analyzed using a parabolic algorithm as a new method proposed herein for the first time in order to take into account the phonon contribution. Based on exact calculations, this method is closer to the reality and more efficient than the mean-field approximation (MFA). In particular, both the parabolic algorithm and the dynamic-matrix method are tested and compared and it is shown from the analysis of the system's behavior that large size can be handled without generating all the system states. We also analyzed the role of degeneracy, and the thermal variation of both the entropy and heat capacity in the ferromagnetic-like coupling case.

  7. Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation

    NASA Astrophysics Data System (ADS)

    Green, Timothy F. G.; Yates, Jonathan R.

    2014-06-01

    We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft pseudopotentials is allowed by extending the projector augmented wave (PAW) method of Joyce et al. [J. Chem. Phys. 127, 204107 (2007)]. We benchmark it against existing local-orbital quantum chemical calculations and experiments for small molecules containing light elements, with good agreement. Scalar-relativistic effects are included at the zeroth-order regular approximation level of theory and benchmarked against existing local-orbital quantum chemical calculations and experiments for a number of small molecules containing the heavy row six elements W, Pt, Hg, Tl, and Pb, with good agreement. Finally, 1J(P-Ag) and 2J(P-Ag-P) couplings are calculated in some larger molecular crystals and compared against solid-state NMR experiments. Some remarks are also made as to improving the numerical stability of dipole perturbations using PAW.

  8. Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation

    SciTech Connect

    Green, Timothy F. G. Yates, Jonathan R.

    2014-06-21

    We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft pseudopotentials is allowed by extending the projector augmented wave (PAW) method of Joyce et al. [J. Chem. Phys. 127, 204107 (2007)]. We benchmark it against existing local-orbital quantum chemical calculations and experiments for small molecules containing light elements, with good agreement. Scalar-relativistic effects are included at the zeroth-order regular approximation level of theory and benchmarked against existing local-orbital quantum chemical calculations and experiments for a number of small molecules containing the heavy row six elements W, Pt, Hg, Tl, and Pb, with good agreement. Finally, {sup 1}J(P-Ag) and {sup 2}J(P-Ag-P) couplings are calculated in some larger molecular crystals and compared against solid-state NMR experiments. Some remarks are also made as to improving the numerical stability of dipole perturbations using PAW.

  9. Nonrelativistic approximation of the Dirac equation for slow fermions coupled to the chameleon and torsion fields in the gravitational field of the Earth

    NASA Astrophysics Data System (ADS)

    Ivanov, A. N.; Wellenzohn, M.

    2015-09-01

    We analyze a nonrelativistic approximation of the Dirac equation for slow fermions, coupled to the chameleon field and torsion in the spacetime with the Schwarzschild metric, taken in the weak gravitational field of the Earth approximation. We follow the analysis of the Dirac equation in the curved spacetime with torsion, proposed by Kostelecky [Phys. Rev. D 69, 105009 (2004)], and apply the Foldy-Wouthuysen transformations. We derive the effective low-energy gravitational potentials for slow fermions, coupled to the gravitational field of the Earth, the chameleon field and to torsion with minimal and nonminimal couplings.

  10. Control-volume distributed multi-point flux approximation coupled with a lower-dimensional fracture model

    NASA Astrophysics Data System (ADS)

    Ahmed, R.; Edwards, M. G.; Lamine, S.; Huisman, B. A. H.; Pal, M.

    2015-03-01

    A cell-centered control-volume distributed multi-point flux approximation (CVD-MPFA) finite-volume formulation is presented for discrete fracture-matrix simulations. The grid is aligned with the fractures and barriers which are then modeled as lower-dimensional interfaces located between the matrix cells in the physical domain. The nD pressure equation is solved in the matrix domain coupled with an (n - 1)D pressure equation solved in the fractures. The CVD-MPFA formulation naturally handles fractures with anisotropic permeabilities on unstructured grids. Matrix-fracture fluxes are expressed in terms of matrix and fracture pressures, and must be added to the lower-dimensional flow equation (called the transfer function). An additional transmission condition is used between matrix cells adjacent to low permeable fractures to link the velocity and pressure jump across the fractures. Numerical tests serve to assess the convergence and accuracy of the lower-dimensional fracture model for highly anisotropic fractures having different apertures and permeability tensors. A transport equation for tracer flow is coupled via the Darcy flux for single and intersecting fractures. The lower-dimensional approach for intersecting fractures avoids the more restrictive CFL condition corresponding to the equi-dimensional approximation with explicit time discretization. Lower-dimensional fracture model results are compared with hybrid-grid and equi-dimensional model results. Fractures and barriers are efficiently modeled by lower-dimensional interfaces which yield comparable results to those of the equi-dimensional model. Highly conductive fractures are modeled as lower-dimensional entities without the use of locally refined grids that are required by the equi-dimensional model, while pressure continuity across fractures is built into the model, without depending on the extra degrees of freedom which must be added locally by the hybrid-grid method. The lower-dimensional fracture

  11. Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation.

    PubMed

    Bozkaya, Uğur

    2016-04-20

    An efficient implementation of the orbital-optimized linearized coupled-cluster double method with the density-fitting (DF-OLCCD) and Cholesky decomposition (CD-OLCCD) approximations is presented. The DF-OLCCD and CD-OLCCD methods are applied to a set of alkanes to compare the computational cost with the conventional orbital-optimized linearized coupled-cluster doubles (OLCCD) [U. Bozkaya and C. D. Sherrill, J. Chem. Phys., 2013, 139, 054104]. Our results demonstrate that the DF-OLCCD method provides substantially lower computational costs than OLCCD, and there are more than 9-fold reductions in the computational time for the largest member of the alkane set (C8H18). For barrier heights of hydrogen transfer reaction energies, the DF-OLCCD method again exhibits a substantially better performance than DF-LCCD, providing a mean absolute error of 0.9 kcal mol(-1), which is 7 times lower than that of DF-LCCD (6.2 kcal mol(-1)), and compared to MP2 (9.6 kcal mol(-1)) there is a more than 10-fold reduction in errors. Furthermore, the MAE value of DF-OLCCD is also lower than that of CCSD (1.2 kcal mol(-1)). For open-shell noncovalent interactions, the performance of DF-OLCCD is significantly better than that of MP2, DF-LCCD, and CCSD. Overall, the present application results indicate that the DF-OLCCD and CD-OLCCD methods are very promising for challenging open-shell systems as well as closed-shell molecular systems. PMID:27056800

  12. An approximate block Newton method for coupled iterations of nonlinear solvers: Theory and conjugate heat transfer applications

    NASA Astrophysics Data System (ADS)

    Yeckel, Andrew; Lun, Lisa; Derby, Jeffrey J.

    2009-12-01

    A new, approximate block Newton (ABN) method is derived and tested for the coupled solution of nonlinear models, each of which is treated as a modular, black box. Such an approach is motivated by a desire to maintain software flexibility without sacrificing solution efficiency or robustness. Though block Newton methods of similar type have been proposed and studied, we present a unique derivation and use it to sort out some of the more confusing points in the literature. In particular, we show that our ABN method behaves like a Newton iteration preconditioned by an inexact Newton solver derived from subproblem Jacobians. The method is demonstrated on several conjugate heat transfer problems modeled after melt crystal growth processes. These problems are represented by partitioned spatial regions, each modeled by independent heat transfer codes and linked by temperature and flux matching conditions at the boundaries common to the partitions. Whereas a typical block Gauss-Seidel iteration fails about half the time for the model problem, quadratic convergence is achieved by the ABN method under all conditions studied here. Additional performance advantages over existing methods are demonstrated and discussed.

  13. Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation.

    PubMed

    Bozkaya, Uğur; Sherrill, C David

    2016-05-01

    An efficient implementation is presented for analytic gradients of the coupled-cluster singles and doubles (CCSD) method with the density-fitting approximation, denoted DF-CCSD. Frozen core terms are also included. When applied to a set of alkanes, the DF-CCSD analytic gradients are significantly accelerated compared to conventional CCSD for larger molecules. The efficiency of our DF-CCSD algorithm arises from the acceleration of several different terms, which are designated as the "gradient terms": computation of particle density matrices (PDMs), generalized Fock-matrix (GFM), solution of the Z-vector equation, formation of the relaxed PDMs and GFM, back-transformation of PDMs and GFM to the atomic orbital (AO) basis, and evaluation of gradients in the AO basis. For the largest member of the alkane set (C10H22), the computational times for the gradient terms (with the cc-pVTZ basis set) are 2582.6 (CCSD) and 310.7 (DF-CCSD) min, respectively, a speed up of more than 8-folds. For gradient related terms, the DF approach avoids the usage of four-index electron repulsion integrals. Based on our previous study [U. Bozkaya, J. Chem. Phys. 141, 124108 (2014)], our formalism completely avoids construction or storage of the 4-index two-particle density matrix (TPDM), using instead 2- and 3-index TPDMs. The DF approach introduces negligible errors for equilibrium bond lengths and harmonic vibrational frequencies. PMID:27155621

  14. Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

    NASA Astrophysics Data System (ADS)

    Bozkaya, Uǧur; Sherrill, C. David

    2016-05-01

    An efficient implementation is presented for analytic gradients of the coupled-cluster singles and doubles (CCSD) method with the density-fitting approximation, denoted DF-CCSD. Frozen core terms are also included. When applied to a set of alkanes, the DF-CCSD analytic gradients are significantly accelerated compared to conventional CCSD for larger molecules. The efficiency of our DF-CCSD algorithm arises from the acceleration of several different terms, which are designated as the "gradient terms": computation of particle density matrices (PDMs), generalized Fock-matrix (GFM), solution of the Z-vector equation, formation of the relaxed PDMs and GFM, back-transformation of PDMs and GFM to the atomic orbital (AO) basis, and evaluation of gradients in the AO basis. For the largest member of the alkane set (C10H22), the computational times for the gradient terms (with the cc-pVTZ basis set) are 2582.6 (CCSD) and 310.7 (DF-CCSD) min, respectively, a speed up of more than 8-folds. For gradient related terms, the DF approach avoids the usage of four-index electron repulsion integrals. Based on our previous study [U. Bozkaya, J. Chem. Phys. 141, 124108 (2014)], our formalism completely avoids construction or storage of the 4-index two-particle density matrix (TPDM), using instead 2- and 3-index TPDMs. The DF approach introduces negligible errors for equilibrium bond lengths and harmonic vibrational frequencies.

  15. Direct observation of nonlinear coupling in wave turbulence at the surface of water and relevance of approximate resonances

    NASA Astrophysics Data System (ADS)

    Aubourg, Quentin; Mordant, Nicolas

    2016-04-01

    energy cascade is clearly observed consistently with previous measurements. A large amount of data permits us to use higher order statistical tools to investigate directly the resonant interactions. We observe a strong presence of triadic interactions in our system, confirming the foundations of the weak wave turbulence theory. A significant part of these interactions are non-local and enable coupling between capillary and gravity waves. We also emphasize the role of approximate resonances that are made possible by the nonlinear spectral widening. The quasi-resonances increase significantly the number of wave interactions and in particular open the possibility of observing 3-wave coupling among gravity waves although 3-wave exact resonances are prohibited. These effects are being currently investigated in a larger size experiment using a 13m in diameter wave flume. Our observation raise the question of the importance of these approximate resonances of gravity waves in energy transfers both in the theory and in the ocean.

  16. Role of subsurface entrainment temperature (Te) in the onset of El Niño events, as represented in an intermediate coupled model

    NASA Astrophysics Data System (ADS)

    Zhang, Rong-Hua; Gao, Chuan

    2016-03-01

    An improved intermediate coupled model (ICM) is described for use in ENSO-related modeling in the tropical Pacific, with ten baroclinic modes included in the vertical and horizonatally varying stratification taken into account. One crucial component of the model is the way in which the subsurface entrainment temperature in the surface mixed layer (Te) is explicitly used to determine the sea surface temperature (SST) variability. An optimized procedure is developed to depict Te using inverse modeling from an SST anomaly equation and its empirical relationship with the sea surface pressure variability. The coupled system realistically produces interannual variability associated with ENSO cycles, with a dominant 4-year oscillation. The onset and development of El Niño events from this ICM are examined in view of the well-known delayed oscillator paradigm; an example is given for the evolution of La Niña conditions in model year 2 to El Niño conditions in year 4. Right after a La Niña event (e.g., in year 2), there is a clear signature of reflections at the western boundary in early year 2, with related equatorial signals propagating eastward along the equator into the eastern basin in middle year 2. However, these reflected signals on the equator do not directly lead to an onset of an El Niño event at that time. Instead, approximately 1-year delay, a major El Niño event is seen to develop in the following year (late year 3), at a time when there is no reflected signal explicitly from the western boundary, indicating that the origin of the El Niño event cannot be directly ascribed to the reflection processes. Instead, Kelvin waves in the ocean that actually triggers the El Niño event in early year 3 are generated by interior wind anomalies near the date line that are associated with the first appearance of warm SST anomalies off the equator. Persisted Te anomalies off the equator in the western tropical Pacific initiate the warm SST anomaly near the date line

  17. The impact of ice shelf - iceberg coupling on the North Atlantic Ocean in a global climate model of intermediate complexity

    NASA Astrophysics Data System (ADS)

    Bugelmayer, M.; Roche, D. M.; Renssen, H.

    2012-04-01

    The influence of icebergs on the climate system is well known. On the one hand they act as a source of fresh water and on the other hand icebergs are a sink of latent heat. As a consequence icebergs clearly affect the ocean stratification and the formation of sea ice. The influence of icebergs on the climate system is especially important during so - called Heinrich events, which were periods with huge armadas of icebergs during the glacial climate. So far, icebergs have mostly been parameterized in global climate models as freshwater and heat fluxes. More recently, an iceberg module was used to generate bergs at specific locations. In this study a version of the Earth System Model of Intermediate Complexity, LOVECLIM, that includes a 3D dynamic - thermodynamic iceberg module (Jongma et al, 2008) is coupled to the Grenoble model for ice shelves and land ice (GRISLI, Ritz et al, 1997; 2001). Therefore, the icebergs are generated according to the amount of mass loss at the calving sites of GRISLI. The ice shelf model itself depends on the precipitation and temperature that is calculated by LOVECLIM. The calving rate of GRISLI is given back to the dynamic iceberg module in the form of an ice volume flux. The volume flux is taken to generate icebergs according to the size and mass distribution of Bigg et al. (1997). These bergs are then released at the same locations as the calving took place. In the present study we analyse the effect of moving icebergs on sea surface temperature, salinity and convection in comparison to an experiment where the ice volume that is lost by calving is given to the ocean directly as a freshwater flux at the calving site. Moreover, the influence of the start position of the icebergs on their tracks and on the ocean is investigated as we examine the differences between a model run using prescribed locations and the model run with the coupled ice shelf - iceberg model. All the experiments are done under preindustrial forcing.

  18. Mechanistic studies on a Cu-catalyzed aerobic oxidative coupling reaction with N-phenyl tetrahydroisoquinoline: structure of intermediates and the role of methanol as a solvent.

    PubMed

    Boess, Esther; Sureshkumar, Devarajulu; Sud, Abhishek; Wirtz, Cornelia; Farès, Christophe; Klussmann, Martin

    2011-06-01

    The mechanism of an aerobic copper-catalyzed oxidative coupling reaction with N-phenyl tetrahydroisoquinoline was investigated. The oxidized species formed from the reaction of the amine with the copper catalyst were analyzed by NMR-spectroscopy. An iminium dichlorocuprate was found to be the reactive intermediate and could be structurally characterized by X-ray crystallography. The effect of methanol to effectively stabilize the iminium ion was investigated and shown to be beneficial in an oxidative allylation reaction. PMID:21561084

  19. Two coupled particle-finite volume methods using Delaunay-Voronoie meshes for the approximation of Vlasov-Poisson and Vlasov-Maxwell equations

    SciTech Connect

    Hermeline, F. )

    1993-05-01

    This paper deals with the approximation of Vlasov-Poisson and Vlasov-Maxwell equations. We present two coupled particle-finite volume methods which use the properties of Delaunay-Voronoi meshes. These methods are applied to benchmark calculations and engineering problems such as simulation of electron injector devices. 42 refs., 13 figs.

  20. A trans-Hyponitrite Intermediate in the Reductive Coupling and Deoxygenation of Nitric Oxide by a Tricopper-Lewis Acid Complex.

    PubMed

    Lionetti, Davide; de Ruiter, Graham; Agapie, Theodor

    2016-04-20

    The reduction of nitric oxide (NO) to nitrous oxide (N2O) is a process relevant to biological chemistry as well as to the abatement of certain environmental pollutants. One of the proposed key intermediates in NO reduction is hyponitrite (N2O2(2-)), the product of reductive coupling of two NO molecules. We report the reductive coupling of NO by an yttrium-tricopper complex generating a trans-hyponitrite moiety supported by two μ-O-bimetallic (Y,Cu) cores, a previously unreported coordination mode. Reaction of the hyponitrite species with Brønsted acids leads to the generation of N2O, demonstrating the viability of the hyponitrite complex as an intermediate in NO reduction to N2O. The additional reducing equivalents stored in each tricopper unit are employed in a subsequent step for N2O reduction to N2, for an overall (partial) conversion of NO to N2. The combination of Lewis acid and multiple redox active metals facilitates this four electron conversion via an isolable hyponitrite intermediate. PMID:27028157

  1. Efficient and General Aerobic Oxidative Cross-Coupling of THIQs with Organozinc Reagents Catalyzed by CuCl2: Proof of a Radical Intermediate.

    PubMed

    Wang, Tongtong; Schrempp, Michael; Berndhäuser, Andreas; Schiemann, Olav; Menche, Dirk

    2015-08-21

    A general new method for the highly concise synthesis of C-1-alkylated tetrahydroisoquinolines (THIQ) is reported. The CuCl2-catalyzed procedure is based on a coupling of nonfunctionalized THIQs with organozinc reagents under aerobic conditions. It proceeds in high yields and is broadly applicable to a wide range of substrates. It relies on a regioselective sp(3) C-H bond activation allowing for an sp(3)-sp(3) bond union under mild reaction conditions in a rapid and effective manner. Mechanistically it involves an iminium ion intermediate that is formed via an organic radical involving a single-electron-transfer process. For the first time for this type of reaction a radical intermediate has been proven by EPR spectroscopy. PMID:26252357

  2. Improved theoretical approximation for the ion drag force in collisionless plasma with strong ion-grain coupling

    SciTech Connect

    Khrapak, S. A.; Nosenko, V.; Morfill, G. E.; Merlino, R.

    2009-04-15

    We point out a deficiency in our previous analytic calculation of the ion drag force for conditions of the experiment by Nosenko et al. [Phys. Plasmas 14, 103702 (2007)]. An inaccurate approximation is corrected and the ion drag force is recalculated. The improved model yields better overall agreement with the experimental results as compared to the original calculation.

  3. Dynamically coupling the non-linear Stokes equations with the shallow ice approximation in glaciology: Description and first applications of the ISCAL method

    NASA Astrophysics Data System (ADS)

    Ahlkrona, Josefin; Lötstedt, Per; Kirchner, Nina; Zwinger, Thomas

    2016-03-01

    We propose and implement a new method, called the Ice Sheet Coupled Approximation Levels (ISCAL) method, for simulation of ice sheet flow in large domains during long time-intervals. The method couples the full Stokes (FS) equations with the Shallow Ice Approximation (SIA). The part of the domain where SIA is applied is determined automatically and dynamically based on estimates of the modeling error. For a three dimensional model problem, ISCAL computes the solution substantially faster with a low reduction in accuracy compared to a monolithic FS. Furthermore, ISCAL is shown to be able to detect rapid dynamic changes in the flow. Three different error estimations are applied and compared. Finally, ISCAL is applied to the Greenland Ice Sheet on a quasi-uniform grid, proving ISCAL to be a potential valuable tool for the ice sheet modeling community.

  4. Spin-free intermediate Hamiltonian Fock space coupled-cluster theory with full inclusion of triple excitations for restricted Hartree Fock based triplet states

    NASA Astrophysics Data System (ADS)

    Musial, Monika; Bartlett, Rodney J.

    2008-12-01

    The recently reported inclusion of the connected triples into the intermediate Hamiltonian realization of the Fock space coupled-cluster (IH-FS-CC) theory [M. Musial and R. J. Bartlett, J. Chem. Phys. 129, 044101 (2008)] is extended to produce the triplet states. This is done entirely in spatial orbitals on the basis of the double occupancy in the restricted Hartree Fock reference function. New equations for the triplet state amplitudes expressed in terms of the Goldstone diagrams are derived and implemented. Several applications show the usefulness of the IH-FS-CC scheme to describe the triplet states with the computational gains inherent to a spin-free implementation.

  5. Comparison of the angular selectivity characteristics for an off-axis holographic storage system calculated by Born approximation and coupled-wave theory.

    PubMed

    Lin, Chih-Ming; Angot, Ludovic

    2008-06-15

    The first Born approximation is applied to calculate the angular selectivity for different positions on the reconstructed image as a function of the object beam's optical axis angle theta(ob) and reference beam angle theta(rw) for a holographic data storage system that records the Fourier transform holograms in a medium with an infinite plane-wave reference beam. Results are compared with those calculated by the coupled-wave theory. PMID:18552937

  6. Non-Hermitian wave packet approximation for coupled two-level systems in weak and intense fields

    NASA Astrophysics Data System (ADS)

    Puthumpally-Joseph, Raiju; Sukharev, Maxim; Charron, Eric

    2016-04-01

    We introduce a non-Hermitian Schrödinger-type approximation of optical Bloch equations for two-level systems. This approximation provides a complete and accurate description of the coherence and decoherence dynamics in both weak and strong laser fields at the cost of losing accuracy in the description of populations. In this approach, it is sufficient to propagate the wave function of the quantum system instead of the density matrix, providing that relaxation and dephasing are taken into account via automatically adjusted time-dependent gain and decay rates. The developed formalism is applied to the problem of scattering and absorption of electromagnetic radiation by a thin layer comprised of interacting two-level emitters.

  7. Non-Hermitian wave packet approximation for coupled two-level systems in weak and intense fields.

    PubMed

    Puthumpally-Joseph, Raiju; Sukharev, Maxim; Charron, Eric

    2016-04-21

    We introduce a non-Hermitian Schrödinger-type approximation of optical Bloch equations for two-level systems. This approximation provides a complete and accurate description of the coherence and decoherence dynamics in both weak and strong laser fields at the cost of losing accuracy in the description of populations. In this approach, it is sufficient to propagate the wave function of the quantum system instead of the density matrix, providing that relaxation and dephasing are taken into account via automatically adjusted time-dependent gain and decay rates. The developed formalism is applied to the problem of scattering and absorption of electromagnetic radiation by a thin layer comprised of interacting two-level emitters. PMID:27389211

  8. Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to the G W and related approximations

    NASA Astrophysics Data System (ADS)

    McClain, James; Lischner, Johannes; Watson, Thomas; Matthews, Devin A.; Ronca, Enrico; Louie, Steven G.; Berkelbach, Timothy C.; Chan, Garnet Kin-Lic

    2016-06-01

    We use ab initio coupled-cluster theory to compute the spectral function of the uniform electron gas at a Wigner-Seitz radius of rs=4 . The coupled-cluster approximations we employ go significantly beyond the diagrammatic content of state-of-the-art G W theory. We compare our calculations extensively to G W and G W -plus-cumulant theory, illustrating the strengths and weaknesses of these methods in capturing the quasiparticle and satellite features of the electron gas. Our accurate calculations further allow us to address the long-standing debate over the occupied bandwidth of metallic sodium. Our findings indicate that the future application of coupled-cluster theory to condensed phase material spectra is highly promising.

  9. Electron-impact excitation of Fe{sup 2+}: A comparison of intermediate coupling frame transformation, Breit-Pauli and Dirac R-matrix calculations

    SciTech Connect

    Badnell, N. R.; Ballance, C. P.

    2014-04-20

    Modeling the spectral emission of low-charge iron group ions enables the diagnostic determination of the local physical conditions of many cool plasma environments such as those found in H II regions, planetary nebulae, active galactic nuclei, etc. Electron-impact excitation drives the population of the emitting levels and, hence, their emissivities. By carrying-out Breit-Pauli and intermediate coupling frame transformation (ICFT) R-matrix calculations for the electron-impact excitation of Fe{sup 2+}, which both use the exact same atomic structure and the same close-coupling expansion, we demonstrate the validity of the application of the powerful ICFT method to low-charge iron group ions. This is in contradiction to the finding of Bautista et al., who carried-out ICFT and Dirac R-matrix calculations for the same ion. We discuss possible reasons.

  10. The linked singles and doubles model: An approximate theory of electron correlation based on the coupled-cluster ansatz

    NASA Astrophysics Data System (ADS)

    Cullen, John M.; Zerner, Michael C.

    1982-10-01

    From the diagrammatic construction of the full coupled-cluster theory of all single and double excitations, a linearized theory, a direct configuration interaction theory (CISD), a CEPA-like theory, and a linked singles and doubles (LSD) theory are separated. These theories are then compared with one another, with the results from full fourth-order perturbation theory, and with exact results when available. The LSD model, corresponding to the removal of unlinked terms of the CISD, and its spin adapted version, appear most accurate in Pariser-Parr-Pople studies where the exact numbers are known. Examples within the localized bond model are given indicating that this model is also the most successful of those examined in generating not only the basis set correlation, but the necessary delocalization and polarization required to correct for the zeroth-order local description.

  11. Review of rigorous coupled-wave analysis and of homogeneous effective medium approximations for high spatial-frequency surface-relief gratings

    NASA Technical Reports Server (NTRS)

    Glytsis, Elias N.; Brundrett, David L.; Gaylord, Thomas K.

    1993-01-01

    A review of the rigorous coupled-wave analysis as applied to the diffraction of electro-magnetic waves by gratings is presented. The analysis is valid for any polarization, angle of incidence, and conical diffraction. Cascaded and/or multiplexed gratings as well as material anisotropy can be incorporated under the same formalism. Small period rectangular groove gratings can also be modeled using approximately equivalent uniaxial homogeneous layers (effective media). The ordinary and extraordinary refractive indices of these layers depend on the gratings filling factor, the refractive indices of the substrate and superstrate, and the ratio of the freespace wavelength to grating period. Comparisons of the homogeneous effective medium approximations with the rigorous coupled-wave analysis are presented. Antireflection designs (single-layer or multilayer) using the effective medium models are presented and compared. These ultra-short period antireflection gratings can also be used to produce soft x-rays. Comparisons of the rigorous coupled-wave analysis with experimental results on soft x-ray generation by gratings are also included.

  12. The rate parameters for coupled vibration-dissociation in a generalized SSH approximation. [Schwarz, Slawsky, and Herzfeld

    NASA Technical Reports Server (NTRS)

    Sharma, Surendra P.; Huo, Winifred M.; Park, Chul

    1988-01-01

    A theoretical study of vibrational excitations and dissociations of nitrogen undergoing a nonequilibrium relaxation process upon heating and cooling is reported. The rate coefficients for collisional induced vibrational transitions and transitions from a bound vibrational state into a dissociative state have been calculated using an extension of the theory originally proposed by Schwarz (SSH) et al. (1952). High-lying vibrational states and dissociative states were explicitly included but rotational energy transfer was neglected. The transition probabilities calculated from the SSH theory were fed into the master equation, which was integrated numerically to determine the population distribution of the vibrational states as well as bulk thermodynamic properties. The results show that: (1) the transition rates have a minimum near the middle of the bound vibrational levels, causing a bottleneck in the vibrational relaxation and dissociation rates; (2) high vibrational states are always in equilibrium with the dissociative state; (3) for the heating case, only the low vibrational states relax according to the Landau-Teller theory; (4) for the cooling case, vibrational relaxation cannot be described by a rate equation; (5) Park's (1985, 1988) two-temperature model is approximately valid; and (6) the average vibrational energy removed in dissociation is about 30 percent of the dissociation energy.

  13. Electronic structure of UO2.12 calculated in the coherent potential approximation taking into account strong electron correlations and spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    Korotin, M. A.; Pchelkina, Z. V.; Skorikov, N. A.; Efremov, A. V.; Anisimov, V. I.

    2016-07-01

    Based on the coherent potential approximation, the method of calculating the electronic structure of nonstoichiometric and hyperstoichiometric compounds with strong electron correlations and spin-orbit coupling has been developed. This method can be used to study both substitutional and interstitial impurities, which is demonstrated based on the example of the hyperstoichiometric UO2.12 compound. The influence of the coherent potential on the electronic structure of compounds has been shown for the nonstoichiometric UO1.87 containing vacancies in the oxygen sublattice as substitutional impurities, for stoichiometric UO2 containing vacancies in the oxygen sublattice and oxygen as an interstitial impurity, and for hyperstoichiometric UO2.12 with excess oxygen also as interstitial impurity. In the model of the uniform distribution of impurities, which forms the basis of the coherent potential approximation, the energy spectrum of UO2.12 has a metal-like character.

  14. Three-dimensional control-volume distributed multi-point flux approximation coupled with a lower-dimensional surface fracture model

    NASA Astrophysics Data System (ADS)

    Ahmed, Raheel; Edwards, Michael G.; Lamine, Sadok; Huisman, Bastiaan A. H.; Pal, Mayur

    2015-12-01

    A novel cell-centred control-volume distributed multi-point flux approximation (CVD-MPFA) finite-volume formulation is presented for discrete fracture-matrix simulations on unstructured grids in three-dimensions (3D). The grid is aligned with fractures and barriers which are then modelled as lower-dimensional surface interfaces located between the matrix cells in the physical domain. The three-dimensional pressure equation is solved in the matrix domain coupled with a two-dimensional (2D) surface pressure equation solved over fracture networks via a novel surface CVD-MPFA formulation. The CVD-MPFA formulation naturally handles fractures with anisotropic permeabilities on unstructured grids. Matrix-fracture fluxes are expressed in terms of matrix and fracture pressures and define the transfer function, which is added to the lower-dimensional flow equation and couples the three-dimensional and surface systems. An additional transmission condition is used between matrix cells adjacent to low permeable fractures to couple the velocity and pressure jump across the fractures. Convergence and accuracy of the lower-dimensional fracture model is assessed for highly anisotropic fractures having a range of apertures and permeability tensors. A transport equation for tracer flow is coupled via the Darcy flux for single and intersecting fractures. The lower-dimensional approximation for intersecting fractures avoids the more restrictive CFL condition corresponding to the equi-dimensional approximation with explicit time discretisation. Lower-dimensional fracture model results are compared with equi-dimensional model results. Fractures and barriers are efficiently modelled by lower-dimensional interfaces which yield comparable results to those of the equi-dimensional model. Pressure continuity is built into the model across highly conductive fractures, leading to reduced local degrees of freedom in the CVD-MPFA approximation. The formulation is applied to geologically complex

  15. Approximate two-electron spin-orbit coupling term for density-functional-theory DFT calculations using the Douglas-Kroll-Hess transformation

    NASA Astrophysics Data System (ADS)

    Boettger, J. C.

    2000-09-01

    A simple approximation is developed for the two-electron spin-orbit coupling terms generated by the Douglas-Kroll-Hess transformation, in the context of density-functional theory (DFT). For the special case of an isolated atom, the two-electron spin-orbit matrix element for each pair of basis functions of type l is replaced with the spin-orbit matrix element for a point charge -Q(l) placed at the origin; where Q(l)=0,2,10,28,... . Application of this screened-nuclear-spin-orbit (SNSO) approximation to linear combination of Gaussian-type orbital (LCGTO) DFT calculations on Ce, Ta, and Pu atoms yields spin-orbit splittings that agree with results from a numerical solution of the Dirac-Kohn-Sham equations to within about 6%. This is a marked improvement over the nuclear-only spin-orbit approximation, which systematically overestimates spin-orbit splittings; in some cases by as much as 100%. Crystalline LCGTO DFT calculations on the fcc phases of the light-actinide metals Th-->Pu, using a multiatom generalization of the SNSO approximation, yield atomic volumes that are in excellent agreement with results from full-potential linear-augmented-plane-wave calculations.

  16. From bis(silylene) and bis(germylene) pincer-type nickel(II) complexes to isolable intermediates of the nickel-catalyzed Sonogashira cross-coupling reaction.

    PubMed

    Gallego, Daniel; Brück, Andreas; Irran, Elisabeth; Meier, Florian; Kaupp, Martin; Driess, Matthias; Hartwig, John F

    2013-10-16

    The first [ECE]Ni(II) pincer complexes with E = Si(II) and E = Ge(II) metallylene donor arms were synthesized via C-X (X = H, Br) oxidative addition, starting from the corresponding [EC(X)E] ligands. These novel complexes were fully characterized (NMR, MS, and XRD) and used as catalyst for Ni-catalyzed Sonogashira reactions. These catalysts allowed detailed information on the elementary steps of this catalytic reaction (transmetalation → oxidative addition → reductive elimination), resulting in the isolation and characterization of an unexpected intermediate in the transmetalation step. This complex, {[ECE]Ni acetylide → CuBr} contains both nickel and copper, with the copper bound to the alkyne π-system. Consistent with these unusual structural features, DFT calculations of the {[ECE]Ni acetylide → CuBr} intermediates revealed an unusual E-Cu-Ni three-center-two-electron bonding scheme. The results reveal a general reaction mechanism for the Ni-based Sonogashira coupling and broaden the application of metallylenes as strong σ-donor ligands for catalytic transformations. PMID:24053603

  17. Biophysics of Active Vesicle Transport, an Intermediate Step That Couples Excitation and Exocytosis of Serotonin in the Neuronal Soma

    PubMed Central

    De-Miguel, Francisco F.; Santamaría-Holek, Iván; Noguez, Paula; Bustos, Carlos; Hernández-Lemus, Enrique; Rubí, J. Miguel

    2012-01-01

    Transmitter exocytosis from the neuronal soma is evoked by brief trains of high frequency electrical activity and continues for several minutes. Here we studied how active vesicle transport towards the plasma membrane contributes to this slow phenomenon in serotonergic leech Retzius neurons, by combining electron microscopy, the kinetics of exocytosis obtained from FM1-43 dye fluorescence as vesicles fuse with the plasma membrane, and a diffusion equation incorporating the forces of local confinement and molecular motors. Electron micrographs of neurons at rest or after stimulation with 1 Hz trains showed cytoplasmic clusters of dense core vesicles at 1.5±0.2 and 3.7±0.3 µm distances from the plasma membrane, to which they were bound through microtubule bundles. By contrast, after 20 Hz stimulation vesicle clusters were apposed to the plasma membrane, suggesting that transport was induced by electrical stimulation. Consistently, 20 Hz stimulation of cultured neurons induced spotted FM1-43 fluorescence increases with one or two slow sigmoidal kinetics, suggesting exocytosis from an equal number of vesicle clusters. These fluorescence increases were prevented by colchicine, which suggested microtubule-dependent vesicle transport. Model fitting to the fluorescence kinetics predicted that 52–951 vesicles/cluster were transported along 0.60–6.18 µm distances at average 11–95 nms−1 velocities. The ATP cost per vesicle fused (0.4–72.0), calculated from the ratio of the ΔGprocess/ΔGATP, depended on the ratio of the traveling velocity and the number of vesicles in the cluster. Interestingly, the distance-dependence of the ATP cost per vesicle was bistable, with low energy values at 1.4 and 3.3 µm, similar to the average resting distances of the vesicle clusters, and a high energy barrier at 1.6–2.0 µm. Our study confirms that active vesicle transport is an intermediate step for somatic serotonin exocytosis by Retzius neurons and provides a quantitative

  18. Exact derivation and solution of the Nakajima-Zwanzig generalized master equation and discussion of approximate treatments for the coupled coherent and incoherent exciton motion

    NASA Astrophysics Data System (ADS)

    Reineker, P.; Kühne, R.

    1980-03-01

    Starting from the stochastic Liouville equation of the full Haken-Strobl model, describing the coupled coherent and incoherent motion of excitons in molecular crystals, the Nakajima-Zwanzig generalized master equation (GME) for the probability of finding an exciton at a specific lattice site is derived by an exact straightforward evaluation of its memory function. Various recently derived generalized master equations describing the excition motion are obtained as limiting cases and the Born approximation is discussed. It is shown that, even in the case of nearest-neighbor interaction in the stochastic Liouville equation, in the GME generalized time-dependent transition rates evolve between non-nearest neighbors and that their time behavior shows damped oscillations. Applying the Born approximation to the GME, the range of the generalized transition rates reduces to that of the interaction in the stochastic Liouville equation. Furthermore in this approximation the transition rates show a purely exponential decay with increasing time. Taking into account the interaction with an arbitrary number of neighbors, the mean square displacement of the exciton motion is calculated exactly from the GME. Finally the GME is solved exactly in the general case and several limiting expressions are discussed.

  19. Persistent Cold States of the Tropical Pacific Ocean in an Intermediate Coupled Model and a General Circulation Model

    NASA Astrophysics Data System (ADS)

    Ramesh, N.; Cane, M. A.; Seager, R.

    2014-12-01

    The tropical Pacific Ocean has persistently cool sea surface temperature (SST) anomalies that last several years to a decade, with either no El Niño events or very few weak El Niño events. These have been shown to cause large-scale droughts in the extratropics[i], including the major North American droughts such as the 1930s Dust Bowl, and may also be responsible for modulating the global mean surface temperature[ii]. Here we show that two models with different levels of complexity - the Zebiak-Cane model and the Geophysical Fluid Dynamics Laboratory Coupled Model version 2.1 - are able to produce such periods in a realistic manner. We then test the predictability of these periods in the Zebiak-Cane model using an ensemble of experiments with perturbed initial states. Our results show that the cool mean state is modestly predictable, while the lack of El Niño events during these cool periods is not. These results have implications for our understanding of the origins of such persistent cool states and the possibility of improving predictions of large-scale droughts. Further, we apply this method of using an ensemble of model simulations with perturbed initial states to make retrospective forecasts and to forecast the mean state of the tropical Pacific Ocean for the upcoming decade. Our results suggest, albeit with low confidence, that the current cool mean state will persist. This could imply the continuation of the drier than normal conditions that have, in general, afflicted southwest North America since the 1997/98 El Niño, as well as the current pause in global warming. [i] C. Herweijer and R. Seager, "The global footprint of persistent extra-tropical drought in the instrumental era," International Journal of Climatology, vol. 28, pp. 1761-1774, 2008. [ii] G. A. Meehl, J. M. Arblaster, J. T. Fasullo, A. Hu and K. E. Trenberth, "Model-based evidence of deep-ocean heat uptake during surface-temperature hiatus periods," Nature Climate Change, vol. 1, pp. 360

  20. Scalable quantum computation via a coherent state input-output process in a low-Q cavity in the atom-cavity intermediate coupling region

    NASA Astrophysics Data System (ADS)

    Cao, Cong; Wang, Chuan; Wang, Tie-Jun; Zhang, Ru

    2013-12-01

    We propose a basic scheme to construct a hybrid controlled phase-flip (CPF) gate between a flying pulse qubit and a stationary atomic qubit, assisted by a cavity input-output process for a low-Q cavity in the atom-cavity intermediate coupling region. The qubits can be encoded on the coherent states and ground states of the single-trapped L-level atom, respectively. We present a theoretical model of the hybrid CPF gate, whose basic strategy is to control the reflectivity of the input coherent optical pulse to obtain a phase shift conditioned by the different internal atomic states by adjusting the parameters of the cavity quantum electrodynamics (CQED) system. The resulting basic scheme can be used to construct nonlocal gates between remote atomic qubits confined in spatially separated cavities, and also for the generation of an atomic cluster state. The performance and experimental feasibilities of the proposed scheme indicate that it is robust against practical noise and feasible with current technologies. Thus, our scheme is applicable for use in large-scale quantum computation.

  1. COUPLING

    DOEpatents

    Hawke, B.C.

    1963-02-26

    This patent relates to a releasable coupling connecting a control rod to a control rod drive. This remotely operable coupling mechanism can connect two elements which are laterally and angviarly misaligned, and provides a means for sensing the locked condition of the elements. The coupling utilizes a spherical bayonet joint which is locked against rotation by a ball detent lock. (AEC)

  2. Gluon Thermodynamics at Intermediate Coupling

    SciTech Connect

    Andersen, Jens O.; Strickland, Michael; Su Nan

    2010-03-26

    We calculate the thermodynamic functions of Yang-Mills theory to three-loop order using the hard-thermal-loop perturbation theory reorganization of finite temperature quantum field theory. We show that at three-loop order hard-thermal-loop perturbation theory is compatible with lattice results for the pressure, energy density, and entropy down to temperatures T{approx}2-3T{sub c}.

  3. Experimental scale and dimensionality requirements for reproducing and studying coupled land-atmosphere-vegetative processes in the intermediate scale laboratory settings

    NASA Astrophysics Data System (ADS)

    Trautz, Andrew; Illangasekare, Tissa; Rodriguez-Iturbe, Ignacio; Helmig, Rainer; Heck, Katharina

    2016-04-01

    Past investigations of coupled land-atmosphere-vegetative processes have been constrained to two extremes, small laboratory bench-scale and field scale testing. In recognition of the limitations of studying the scale-dependency of these fundamental processes at either extreme, researchers have recently begun to promote the use of experimentation at intermediary scales between the bench and field scales. A requirement for employing intermediate scale testing to refine heat and mass transport theory regarding land-atmosphere-vegetative processes is high spatial-temporal resolution datasets generated under carefully controlled experimental conditions in which both small and field scale phenomena can be observed. Field experimentation often fails these criteria as a result of sensor network limitations as well as the natural complexities and uncertainties introduced by heterogeneity and constantly changing atmospheric conditions. Laboratory experimentation, which is used to study three-dimensional (3-D) processes, is often conducted in 2-D test systems as a result of space, instrumentation, and cost constraints. In most flow and transport problems, 2-D testing is not considered a serious limitation because the bypassing of flow and transport due to geo-biochemical heterogeneities can still be studied. Constraining the study of atmosphere-soil-vegetation interactions to 2-D systems introduces a new challenge given that the soil moisture dynamics associated with these interactions occurs in three dimensions. This is an important issue that needs to be addressed as evermore intricate and specialized experimental apparatuses like the climate-controlled wind tunnel-porous media test system at CESEP are being constructed and used for these types of studies. The purpose of this study is to therefore investigate the effects of laboratory experimental dimensionality on observed soil moisture dynamics in the context of bare-soil evaporation and evapotranspiration

  4. Specific heat of Ca0.32Na0.68Fe2As2 single crystals: Unconventional s± multiband superconductivity with intermediate repulsive interband coupling and sizable attractive intraband couplings

    NASA Astrophysics Data System (ADS)

    Johnston, S.; Abdel-Hafiez, M.; Harnagea, L.; Grinenko, V.; Bombor, D.; Krupskaya, Y.; Hess, C.; Wurmehl, S.; Wolter, A. U. B.; Büchner, B.; Rosner, H.; Drechsler, S.-L.

    2014-04-01

    We report a low-temperature specific heat study of high-quality single crystals of the heavily hole-doped superconductor Ca0.32Na0.68Fe2As2. This compound exhibits bulk superconductivity with a transition temperature Tc≈34 K, which is evident from the magnetization, transport, and specific heat measurements. The zero-field data manifest a significant electronic specific heat in the normal state with a Sommerfeld coefficient γ ≈53 mJ/mol K2. Using a multiband Eliashberg analysis, we demonstrate that the dependence of the zero-field specific heat in the superconducting state is well described by a three-band model with an unconventional s± pairing symmetry and gap magnitudes Δi of approximately 2.35, 7.48, and -7.50 meV. Our analysis indicates a non-negligible attractive intraband coupling, which contributes significantly to the relatively high value of Tc. The Fermi surface averaged repulsive and attractive coupling strengths are of comparable size and outside the strong coupling limit frequently adopted for describing high-Tc iron pnictide superconductors. We further infer a total mass renormalization of the order of five, including the effects of correlations and electron-boson interactions.

  5. Improved ensemble-mean forecasting of ENSO events by a zero-mean stochastic error model of an intermediate coupled model

    NASA Astrophysics Data System (ADS)

    Zheng, Fei; Zhu, Jiang

    2016-02-01

    How to design a reliable ensemble prediction strategy with considering the major uncertainties of a forecasting system is a crucial issue for performing an ensemble forecast. In this study, a new stochastic perturbation technique is developed to improve the prediction skills of El Niño-Southern Oscillation (ENSO) through using an intermediate coupled model. We first estimate and analyze the model uncertainties from the ensemble Kalman filter analysis results through assimilating the observed sea surface temperatures. Then, based on the pre-analyzed properties of model errors, we develop a zero-mean stochastic model-error model to characterize the model uncertainties mainly induced by the missed physical processes of the original model (e.g., stochastic atmospheric forcing, extra-tropical effects, Indian Ocean Dipole). Finally, we perturb each member of an ensemble forecast at each step by the developed stochastic model-error model during the 12-month forecasting process, and add the zero-mean perturbations into the physical fields to mimic the presence of missing processes and high-frequency stochastic noises. The impacts of stochastic model-error perturbations on ENSO deterministic predictions are examined by performing two sets of 21-year hindcast experiments, which are initialized from the same initial conditions and differentiated by whether they consider the stochastic perturbations. The comparison results show that the stochastic perturbations have a significant effect on improving the ensemble-mean prediction skills during the entire 12-month forecasting process. This improvement occurs mainly because the nonlinear terms in the model can form a positive ensemble-mean from a series of zero-mean perturbations, which reduces the forecasting biases and then corrects the forecast through this nonlinear heating mechanism.

  6. COUPLING

    DOEpatents

    Frisch, E.; Johnson, C.G.

    1962-05-15

    A detachable coupling arrangement is described which provides for varying the length of the handle of a tool used in relatively narrow channels. The arrangement consists of mating the key and keyhole formations in the cooperating handle sections. (AEC)

  7. Vibrational and rotational transitions in low-energy electron-diatomic-molecule collisions. I - Close-coupling theory in the moving body-fixed frame. II - Hybrid theory and close-coupling theory: An /l subscript z-prime/-conserving close-coupling approximation

    NASA Technical Reports Server (NTRS)

    Choi, B. H.; Poe, R. T.

    1977-01-01

    A detailed vibrational-rotational (V-R) close-coupling formulation of electron-diatomic-molecule scattering is developed in which the target molecular axis is chosen to be the z-axis and the resulting coupled differential equation is solved in the moving body-fixed frame throughout the entire interaction region. The coupled differential equation and asymptotic boundary conditions in the body-fixed frame are given for each parity, and procedures are outlined for evaluating V-R transition cross sections on the basis of the body-fixed transition and reactance matrix elements. Conditions are discussed for obtaining identical results from the space-fixed and body-fixed formulations in the case where a finite truncated basis set is used. The hybrid theory of Chandra and Temkin (1976) is then reformulated, relevant expressions and formulas for the simultaneous V-R transitions of the hybrid theory are obtained in the same forms as those of the V-R close-coupling theory, and distorted-wave Born-approximation expressions for the cross sections of the hybrid theory are presented. A close-coupling approximation that conserves the internuclear axis component of the incident electronic angular momentum (l subscript z-prime) is derived from the V-R close-coupling formulation in the moving body-fixed frame.

  8. ESI-MS, DFT, and synthetic studies on the H(2)-mediated coupling of acetylene: insertion of C=X bonds into rhodacyclopentadienes and Brønsted acid cocatalyzed hydrogenolysis of organorhodium intermediates.

    PubMed

    Williams, Vanessa M; Kong, Jong Rock; Ko, Byoung Joon; Mantri, Yogita; Brodbelt, Jennifer S; Baik, Mu-Hyun; Krische, Michael J

    2009-11-11

    The catalytic mechanism of the hydrogen-mediated coupling of acetylene to carbonyl compounds and imines has been examined using three techniques: (a) ESI-MS and ESI-CAD-MS analyses, (b) computational modeling, and (c) experiments wherein putative reactive intermediates are diverted to alternate reaction products. ESI-MS analysis of reaction mixtures from the hydrogen-mediated reductive coupling of acetylene to alpha-ketoesters or N-benzenesulfonyl aldimines corroborate a catalytic mechanism involving C horizontal lineX (X = O, NSO(2)Ph) insertion into a cationic rhodacyclopentadiene obtained by way of acetylene oxidative dimerization with subsequent Brønsted acid cocatalyzed hydrogenolysis of the resulting oxa- or azarhodacycloheptadiene. Hydrogenation of 1,6-diynes in the presence of alpha-ketoesters provides analogous coupling products. ESI mass spectrometric analysis again corroborates a catalytic mechanism involving carbonyl insertion into a cationic rhodacyclopentadiene. For all ESI-MS experiments, the structural assignments of ions are supported by multistage collisional activated dissociation (CAD) analyses. Further support for the proposed catalytic mechanism derives from experiments aimed at the interception of putative reactive intermediates and their diversion to alternate reaction products. For example, rhodium-catalyzed coupling of acetylene to an aldehyde in the absence of hydrogen or Brønsted acid cocatalyst provides the corresponding (Z)-butadienyl ketone, which arises from beta-hydride elimination of the proposed oxarhodacycloheptadiene intermediate, as corroborated by isotopic labeling. Additionally, the putative rhodacyclopentadiene intermediate obtained from the oxidative coupling of acetylene is diverted to the product of reductive [2 + 2 + 2] cycloaddition when N-p-toluenesulfonyl-dehydroalanine ethyl ester is used as the coupling partner. The mechanism of this transformation also is corroborated by isotopic labeling. Computer model studies

  9. Roles of the vacuum field bath in a cavity QED system beyond the Weisskopf-Wigner approximation: Coupling renormalization, off-resonance assisted feeding, and pure dephasing

    NASA Astrophysics Data System (ADS)

    Zhang, Shu-Qun; Chen, Zhi-De

    2014-02-01

    We present nonperturbative treatment of the vacuum field bath for two cases, a two-level emitter (TLE) in free space and a lossy TLE coupled to a cavity mode (CM), and the condition that guarantees the validity of the perturbative treatment in both cases is studied. It is shown that the perturbative treatment in the first case is always valid for a real system. In the second case, nevertheless, the perturbative treatment ignores a coupling term, which can bring effects similar to a phonon bath, e.g., coupling renormalization, off-resonance assisted feeding, and pure dephasing inside the resonance region. All of these effects are important for understanding the experimental observations, including the far-off-resonance cavity fluorescence and the additional CM line inside the resonance region in the strong coupling regime.

  10. The Coupled Spectral Element/Normal Mode Method: Application to the Testing of Several Approximations Based on Normal Mode Theory for the Computation of Seismograms in a Realistic 3D Earth.

    NASA Astrophysics Data System (ADS)

    Capdeville, Y.; Gung, Y.; Romanowicz, B.

    2002-12-01

    The spectral element method (SEM) has recently been adapted successfully for global spherical earth wave propagation applications. Its advantage is that it provides a way to compute exact seismograms in a 3D earth, without restrictions on the size or wavelength of lateral heterogeneity at any depth, and can handle diffraction and other interactions with major structural boundaries. Its disadvantage is that it is computationally heavy. In order to partly address this drawback, a coupled SEM/normal mode method was developed (Capdeville et al., 2000). This enables us to more efficiently compute bodywave seismograms to realistically short periods (10s or less). In particular, the coupled SEM/normal mode method is a powerful tool to test the validity of some analytical approximations that are currently used in global waveform tomography, and that are considerably faster computationally. Here, we focus on several approximations based on normal mode perturbation theory: the classical "path-average approximation" (PAVA) introduced by Woodhouse and Dziewonski (1984) and well suited for fundamental mode surface waves (1D sensitivity kernels); the non-linear asymptotic coupling theory (NACT), which introduces coupling between mode branches and 2D kernels in the vertical plane containing the source and the receiver (Li and Tanimoto, 1993; Li and Romanowicz, 1995); an extension of NACT which includes out of plane focusing terms computed asymptotically (e.g. Romanowicz, 1987) and introduces 3D kernels; we also consider first order perturbation theory without asymptotic approximations, such as developed for example by Dahlen et al. (2000). We present the results of comparisons of realistic seismograms for different models of heterogeneity, varying the strength and sharpness of the heterogeneity and its location in depth in the mantle. We discuss the consequences of different levels of approximations on our ability to resolve 3D heterogeneity in the earth's mantle.

  11. PLASIM-GENIE: a new intermediate complexity AOGCM

    NASA Astrophysics Data System (ADS)

    Holden, P. B.; Edwards, N. R.; Fraedrich, K.; Kirk, E.; Lunkeit, F.; Zhu, X.

    2015-12-01

    We describe the development, tuning and climate of PLASIM-GENIE, a new intermediate complexity Atmosphere-Ocean Global Climate Model (AOGCM), built by coupling the Planet Simulator to the GENIE earth system model. PLASIM-GENIE supersedes "GENIE-2", a coupling of GENIE to the Reading IGCM. It has been developed to join the limited number of models that bridge the gap between EMICS with simplified atmospheric dynamics and state of the art AOGCMs. A 1000 year simulation with PLASIM-GENIE requires approximately two weeks on a single node of a 2.1 GHz AMD 6172 CPU. An important motivation for intermediate complexity models is the evaluation of uncertainty. We here demonstrate the tractability of PLASIM-GENIE ensembles by deriving a "subjective" tuning of the model with a 50 member ensemble of 1000 year simulations.

  12. Compact intermediates in RNA folding

    SciTech Connect

    Woodson, S.A.

    2011-12-14

    Large noncoding RNAs fold into their biologically functional structures via compact yet disordered intermediates, which couple the stable secondary structure of the RNA with the emerging tertiary fold. The specificity of the collapse transition, which coincides with the assembly of helical domains, depends on RNA sequence and counterions. It determines the specificity of the folding pathways and the magnitude of the free energy barriers to the ensuing search for the native conformation. By coupling helix assembly with nascent tertiary interactions, compact folding intermediates in RNA also play a crucial role in ligand binding and RNA-protein recognition.

  13. Validation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability

    NASA Astrophysics Data System (ADS)

    Shedge, Sapana V.; Pal, Sourav; Köster, Andreas M.

    2011-07-01

    Recently, two non-iterative approaches have been proposed to calculate response properties within density functional theory (DFT). These approaches are auxiliary density perturbation theory (ADPT) and the non-iterative approach to the coupled-perturbed Kohn-Sham (NIA-CPKS) method. Though both methods are non-iterative, they use different techniques to obtain the perturbed Kohn-Sham matrix. In this Letter, for the first time, both of these two independent methods have been used for the calculation of dipole-quadrupole polarizabilities. To validate these methods, three tetrahedral molecules viz., P4,CH4 and adamantane (C10H16) have been used as examples. The comparison with MP2 and CCSD proves the reliability of the methodology.

  14. Impacts of snow and glaciers over Tibetan Plateau on Holocene climate change: Sensitivity experiments with a coupled model of intermediate complexity

    NASA Astrophysics Data System (ADS)

    Jin, Liya; Ganopolski, Andrey; Chen, Fahu; Claussen, Martin; Wang, Huijun

    2005-09-01

    An Earth system model of intermediate complexity has been used to investigate the sensitivity of simulated global climate to gradually increased snow and glacier cover over the Tibetan Plateau for the last 9000 years (9 kyr). The simulations show that in the mid-Holocene at about 6 kyr before present (BP) the imposed ice sheets over the Tibetan Plateau induces summer precipitation decreases strongly in North Africa and South Asia, and increases in Southeast Asia. The response of vegetation cover to the imposed ice sheets over the Tibetan Plateau is not synchronous in South Asia and in North Africa, showing an earlier and, hence, a more rapid decrease in vegetation cover in North Africa from 9 to 6 kyr BP while it has almost no influence on that in south Asia until 5 kyr BP. The simulation results suggest that the snow and glacier environment over the Tibetan Plateau is an important factor for Holocene climate variability in North Africa, South Asia and Southeast Asia.

  15. Intermediate state trapping of a voltage sensor

    PubMed Central

    Lacroix, Jérôme J.; Pless, Stephan A.; Maragliano, Luca; Campos, Fabiana V.; Galpin, Jason D.; Ahern, Christopher A.; Roux, Benoît

    2012-01-01

    Voltage sensor domains (VSDs) regulate ion channels and enzymes by undergoing conformational changes depending on membrane electrical signals. The molecular mechanisms underlying the VSD transitions are not fully understood. Here, we show that some mutations of I241 in the S1 segment of the Shaker Kv channel positively shift the voltage dependence of the VSD movement and alter the functional coupling between VSD and pore domains. Among the I241 mutants, I241W immobilized the VSD movement during activation and deactivation, approximately halfway between the resting and active states, and drastically shifted the voltage activation of the ionic conductance. This phenotype, which is consistent with a stabilization of an intermediate VSD conformation by the I241W mutation, was diminished by the charge-conserving R2K mutation but not by the charge-neutralizing R2Q mutation. Interestingly, most of these effects were reproduced by the F244W mutation located one helical turn above I241. Electrophysiology recordings using nonnatural indole derivatives ruled out the involvement of cation-Π interactions for the effects of the Trp inserted at positions I241 and F244 on the channel’s conductance, but showed that the indole nitrogen was important for the I241W phenotype. Insight into the molecular mechanisms responsible for the stabilization of the intermediate state were investigated by creating in silico the mutations I241W, I241W/R2K, and F244W in intermediate conformations obtained from a computational VSD transition pathway determined using the string method. The experimental results and computational analysis suggest that the phenotype of I241W may originate in the formation of a hydrogen bond between the indole nitrogen atom and the backbone carbonyl of R2. This work provides new information on intermediate states in voltage-gated ion channels with an approach that produces minimum chemical perturbation. PMID:23183699

  16. Hydrogen bond network between amino acid radical intermediates on the proton-coupled electron transfer pathway of E. coli α2 ribonucleotide reductase.

    PubMed

    Nick, Thomas U; Lee, Wankyu; Kossmann, Simone; Neese, Frank; Stubbe, JoAnne; Bennati, Marina

    2015-01-14

    Ribonucleotide reductases (RNRs) catalyze the conversion of ribonucleotides to deoxyribonucleotides in all organisms. In all Class Ia RNRs, initiation of nucleotide diphosphate (NDP) reduction requires a reversible oxidation over 35 Å by a tyrosyl radical (Y122•, Escherichia coli) in subunit β of a cysteine (C439) in the active site of subunit α. This radical transfer (RT) occurs by a specific pathway involving redox active tyrosines (Y122 ⇆ Y356 in β to Y731 ⇆ Y730 ⇆ C439 in α); each oxidation necessitates loss of a proton coupled to loss of an electron (PCET). To study these steps, 3-aminotyrosine was site-specifically incorporated in place of Y356-β, Y731- and Y730-α, and each protein was incubated with the appropriate second subunit β(α), CDP and effector ATP to trap an amino tyrosyl radical (NH2Y•) in the active α2β2 complex. High-frequency (263 GHz) pulse electron paramagnetic resonance (EPR) of the NH2Y•s reported the gx values with unprecedented resolution and revealed strong electrostatic effects caused by the protein environment. (2)H electron-nuclear double resonance (ENDOR) spectroscopy accompanied by quantum chemical calculations provided spectroscopic evidence for hydrogen bond interactions at the radical sites, i.e., two exchangeable H bonds to NH2Y730•, one to NH2Y731• and none to NH2Y356•. Similar experiments with double mutants α-NH2Y730/C439A and α-NH2Y731/Y730F allowed assignment of the H bonding partner(s) to a pathway residue(s) providing direct evidence for colinear PCET within α. The implications of these observations for the PCET process within α and at the interface are discussed. PMID:25516424

  17. Multimode approximation for {sup 238}U photofission at intermediate energies

    SciTech Connect

    Demekhina, N. A.; Karapetyan, G. S.

    2008-01-15

    The yields of products originating from {sup 238}U photofission are measured at the bremsstrahlung endpoint energies of 50 and 3500 MeV. Charge and mass distributions of fission fragments are obtained. Symmetric and asymmetric channels in {sup 238}U photofission are singled out on the basis of the model of multimode fission. This decomposition makes it possible to estimate the contributions of various fission components and to calculate the fissilities of {sup 238}U in the photon-energy regions under study.

  18. Multimode approximation for {sup 238}U photofission at intermediate energies

    SciTech Connect

    Demekhina, N. A. Karapetyan, G. S.

    2008-01-15

    The yields of products originating from {sup 238}U photofission are measured at the Bremsstrahlung endpoint energies of 50 and 3500 MeV. Charge and mass distributions of fission fragments are obtained. Symmetric and asymmetric channels in {sup 238}U photofission are singled out on the basis of the model of multimode fission. This decomposition makes it possible to estimate the contributions of various fission components and to calculate the fissilities of {sup 238}U in the photon-energy regions under study.

  19. Nuclear reactions at intermediate energies

    NASA Astrophysics Data System (ADS)

    Shyam, Radhey

    2016-05-01

    In the domain of Nuclear reactions at intermediate energies, the QCD coupling constant αs is large enough (~ 0.3 - 0.5) to render the perturbative calculational techniques inapplicable. In this regime the quarks are confined into colorless hadrons and it is expected that effective field theories of hadron interactions via exchange of hadrons, provide useful tools to describe such reactions. In this contribution we discuss the application of one such theory, the effective Lagrangian model, in describing the hadronic reactions at intermediate energies whose measurements are the focus of a vast international experimental program.

  20. nu. (nu-bar)+d. --> nu. (nu-bar)+n+p at intermediate energies

    SciTech Connect

    Singh, S.K.; Khan, S.A.

    1981-03-01

    The deuteron disintegration processes ..nu..(nu-bar)+d..--> nu..(nu-bar)+n+p have been studied at intermediate energies in impulse approximation using closure over the final dinucleon states. The disintegration cross section sigma has been discussed as a function of neutrino (antineutrino) energy in various SU(2) x U(1) models for the helicity conserving weak neutral currents. A discussion on the helicity flipping weak neutral currents models of S, P, T couplings is also given.

  1. Intermediate Symmetries in the Spontaneous Breaking of Supersymmetric SO(10)

    NASA Astrophysics Data System (ADS)

    Buccella, F.; Savoy, C. A.

    We study the supersymmetric spontaneous symmetry breaking of SO(10) into SU(3) ⊗ SU(2) ⊗ U(1) for the most physically interesting cases of SU(5) or flipped SU(5) ⊗ U(1) intermediate symmetries. The first case is more easily realized while the second one requires a fine-tuning condition on the parameters of the superpotential. This is because in the case of SU(5) symmetry there is at most one singlet of the residual symmetry in each SO(10) irreducible representation. We also point out on more general grounds in supersymmetric GUTs that some intermediate symmetries can be exactly realized and others can only be approximated by fine-tuning. In the first category, there could occur some tunneling between the vacua with exact and approximate intermediate symmetry. The flipped SU(5) ⊗ U(1) symmetry improves the unification of gauge couplings if (B-L) is broken by ∥(B-L)∥ =1 scalars yielding right-handed neutrino masses below 1014 GeV.

  2. Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model.

    PubMed

    Tuna, Deniz; Lefrancois, Daniel; Wolański, Łukasz; Gozem, Samer; Schapiro, Igor; Andruniów, Tadeusz; Dreuw, Andreas; Olivucci, Massimo

    2015-12-01

    As a minimal model of the chromophore of rhodopsin proteins, the penta-2,4-dieniminium cation (PSB3) poses a challenging test system for the assessment of electronic-structure methods for the exploration of ground- and excited-state potential-energy surfaces, the topography of conical intersections, and the dimensionality (topology) of the branching space. Herein, we report on the performance of the approximate linear-response coupled-cluster method of second order (CC2) and the algebraic-diagrammatic-construction scheme of the polarization propagator of second and third orders (ADC(2) and ADC(3)). For the ADC(2) method, we considered both the strict and extended variants (ADC(2)-s and ADC(2)-x). For both CC2 and ADC methods, we also tested the spin-component-scaled (SCS) and spin-opposite-scaled (SOS) variants. We have explored several ground- and excited-state reaction paths, a circular path centered around the S1/S0 surface crossing, and a 2D scan of the potential-energy surfaces along the branching space. We find that the CC2 and ADC methods yield a different dimensionality of the intersection space. While the ADC methods yield a linear intersection topology, we find a conical intersection topology for the CC2 method. We present computational evidence showing that the linear-response CC2 method yields a surface crossing between the reference state and the first response state featuring characteristics that are expected for a true conical intersection. Finally, we test the performance of these methods for the approximate geometry optimization of the S1/S0 minimum-energy conical intersection and compare the geometries with available data from multireference methods. The present study provides new insight into the performance of linear-response CC2 and polarization-propagator ADC methods for molecular electronic spectroscopy and applications in computational photochemistry. PMID:26642989

  3. Two-photon excitation cross-section in light and intermediate atoms

    NASA Technical Reports Server (NTRS)

    Omidvar, K.

    1980-01-01

    The method of explicit summation over the intermediate states is used along with LS coupling to derive an expression for two-photon absorption cross section in light and intermediate atoms in terms of integrals over radial wave functions. Two selection rules, one exact and one approximate, are also derived. In evaluating the radial integrals, for low-lying levels, the Hartree-Fock wave functions, and for high-lying levels, hydrogenic wave functions obtained by the quantum defect method are used. A relationship between the cross section and the oscillator strengths is derived. Cross sections due to selected transitions in nitrogen, oxygen, and chlorine are given. The expression for the cross section is useful in calculating the two-photon absorption in light and intermediate atoms.

  4. Heat pipe transient response approximation

    NASA Astrophysics Data System (ADS)

    Reid, Robert S.

    2002-01-01

    A simple and concise routine that approximates the response of an alkali metal heat pipe to changes in evaporator heat transfer rate is described. This analytically based routine is compared with data from a cylindrical heat pipe with a crescent-annular wick that undergoes gradual (quasi-steady) transitions through the viscous and condenser boundary heat transfer limits. The sonic heat transfer limit can also be incorporated into this routine for heat pipes with more closely coupled condensers. The advantages and obvious limitations of this approach are discussed. For reference, a source code listing for the approximation appears at the end of this paper. .

  5. Self-consistent quasiparticle random-phase approximation for a multilevel pairing model

    SciTech Connect

    Hung, N. Quang; Dang, N. Dinh

    2007-11-15

    Particle-number projection within the Lipkin-Nogami (LN) method is applied to the self-consistent quasiparticle random-phase approximation (SCQRPA), which is tested in an exactly solvable multilevel pairing model. The SCQRPA equations are numerically solved to find the energies of the ground and excited states at various numbers {omega} of doubly degenerate equidistant levels. The use of the LN method allows one to avoid the collapse of the BCS (QRPA) to obtain the energies of the ground and excited states as smooth functions of the interaction parameter G. The comparison between results given by different approximations such as the SCRPA, QRPA, LNQRPA, SCQRPA, and LNSCQRPA is carried out. Although the use of the LN method significantly improves the agreement with the exact results in the intermediate coupling region, we found that in the strong coupling region the SCQRPA results are closest to the exact ones.

  6. Approximate flavor symmetries

    SciTech Connect

    Rasin, A.

    1994-04-01

    We discuss the idea of approximate flavor symmetries. Relations between approximate flavor symmetries and natural flavor conservation and democracy models is explored. Implications for neutrino physics are also discussed.

  7. Random Phase Approximation in Surface Chemistry: Water Splitting on Iron.

    PubMed

    Karlický, František; Lazar, Petr; Dubecký, Matúš; Otyepka, Michal

    2013-08-13

    The reaction of water with zero-valent iron (anaerobic corrosion) is a complex chemical process involving physisorption and chemisorption events. We employ random phase approximation (RPA) along with gradient-corrected and hybrid density functional theory (DFT) functionals to study the reaction of water with the Fe atom and Fe(100) surface. We show that the involvement of the exact electron exchange and nonlocal correlation effects in RPA improves the description of all steps of the reaction on the Fe surface with respect to standard [meaning local density approximation (LDA) or generalized gradient approximation (GGA)] DFT methods. The reaction profile calculated by range-separated hybrid functional HSE06 agrees reasonably well with the RPA profile, which makes HSE06 a computationally less demanding alternative to RPA. We also investigate the reaction of the Fe atom with water using DFT, RPA, and coupled-cluster through the perturbative triples complete basis set [CCSD(T)-3s3p-DKH/CBS] method. Local DFT methods significantly underestimate reaction barriers, while the reaction kinetics and thermodynamics from RPA agree with the reference CCSD(T) data. Both systems, i.e., the Fe atom and Fe(100), provide the same reaction mechanism, indicating that anaerobic corrosion is a stepwise process involving one-electron steps, with the first reaction step (formation of the HFeOH intermediate) representing the rate-limiting step. PMID:26584120

  8. Approximate Analysis of Semiconductor Laser Arrays

    NASA Technical Reports Server (NTRS)

    Marshall, William K.; Katz, Joseph

    1987-01-01

    Simplified equation yields useful information on gains and output patterns. Theoretical method based on approximate waveguide equation enables prediction of lateral modes of gain-guided planar array of parallel semiconductor lasers. Equation for entire array solved directly using piecewise approximation of index of refraction by simple functions without customary approximation based on coupled waveguid modes of individual lasers. Improved results yield better understanding of laser-array modes and help in development of well-behaved high-power semiconductor laser arrays.

  9. An approximation based global optimization strategy for structural synthesis

    NASA Technical Reports Server (NTRS)

    Sepulveda, A. E.; Schmit, L. A.

    1991-01-01

    A global optimization strategy for structural synthesis based on approximation concepts is presented. The methodology involves the solution of a sequence of highly accurate approximate problems using a global optimization algorithm. The global optimization algorithm implemented consists of a branch and bound strategy based on the interval evaluation of the objective function and constraint functions, combined with a local feasible directions algorithm. The approximate design optimization problems are constructed using first order approximations of selected intermediate response quantities in terms of intermediate design variables. Some numerical results for example problems are presented to illustrate the efficacy of the design procedure setforth.

  10. Approximate spatial reasoning

    NASA Technical Reports Server (NTRS)

    Dutta, Soumitra

    1988-01-01

    A model for approximate spatial reasoning using fuzzy logic to represent the uncertainty in the environment is presented. Algorithms are developed which can be used to reason about spatial information expressed in the form of approximate linguistic descriptions similar to the kind of spatial information processed by humans. Particular attention is given to static spatial reasoning.

  11. Intermediate Strength Gravitational Lensing

    SciTech Connect

    Irwin, John

    2005-03-17

    Weak lensing is found in the correlations of shear in {approx}10{sup 4} galaxy images, strong lensing is detected by the obvious distortion of a single galaxy image, whereas intermediate lensing requires detection of less obvious curvature in several neighboring galaxies. Small impact-parameter lensing causes a sextupole distortion whose orientation is correlated with the quadrupole distortion (shear). By looking within a field for the spatial correlation of this sextupole-quadrupole correlation, an intermediate lensing regime is observed. This technique requires correction for the sextupole as well as the quadrupole content of the PSF. We remove the HST PSF and uncover intermediate lensing in the Hubble deep fields. Correlations of the type expected are found.

  12. Adiabatic approximation for the density matrix

    NASA Astrophysics Data System (ADS)

    Band, Yehuda B.

    1992-05-01

    An adiabatic approximation for the Liouville density-matrix equation which includes decay terms is developed. The adiabatic approximation employs the eigenvectors of the non-normal Liouville operator. The approximation is valid when there exists a complete set of eigenvectors of the non-normal Liouville operator (i.e., the eigenvectors span the density-matrix space), the time rate of change of the Liouville operator is small, and an auxiliary matrix is nonsingular. Numerical examples are presented involving efficient population transfer in a molecule by stimulated Raman scattering, with the intermediate level of the molecule decaying on a time scale that is fast compared with the pulse durations of the pump and Stokes fields. The adiabatic density-matrix approximation can be simply used to determine the density matrix for atomic or molecular systems interacting with cw electromagnetic fields when spontaneous emission or other decay mechanisms prevail.

  13. Calculator Function Approximation.

    ERIC Educational Resources Information Center

    Schelin, Charles W.

    1983-01-01

    The general algorithm used in most hand calculators to approximate elementary functions is discussed. Comments on tabular function values and on computer function evaluation are given first; then the CORDIC (Coordinate Rotation Digital Computer) scheme is described. (MNS)

  14. Approximate spatial reasoning

    NASA Technical Reports Server (NTRS)

    Dutta, Soumitra

    1988-01-01

    Much of human reasoning is approximate in nature. Formal models of reasoning traditionally try to be precise and reject the fuzziness of concepts in natural use and replace them with non-fuzzy scientific explicata by a process of precisiation. As an alternate to this approach, it has been suggested that rather than regard human reasoning processes as themselves approximating to some more refined and exact logical process that can be carried out with mathematical precision, the essence and power of human reasoning is in its capability to grasp and use inexact concepts directly. This view is supported by the widespread fuzziness of simple everyday terms (e.g., near tall) and the complexity of ordinary tasks (e.g., cleaning a room). Spatial reasoning is an area where humans consistently reason approximately with demonstrably good results. Consider the case of crossing a traffic intersection. We have only an approximate idea of the locations and speeds of various obstacles (e.g., persons and vehicles), but we nevertheless manage to cross such traffic intersections without any harm. The details of our mental processes which enable us to carry out such intricate tasks in such apparently simple manner are not well understood. However, it is that we try to incorporate such approximate reasoning techniques in our computer systems. Approximate spatial reasoning is very important for intelligent mobile agents (e.g., robots), specially for those operating in uncertain or unknown or dynamic domains.

  15. Approximate kernel competitive learning.

    PubMed

    Wu, Jian-Sheng; Zheng, Wei-Shi; Lai, Jian-Huang

    2015-03-01

    Kernel competitive learning has been successfully used to achieve robust clustering. However, kernel competitive learning (KCL) is not scalable for large scale data processing, because (1) it has to calculate and store the full kernel matrix that is too large to be calculated and kept in the memory and (2) it cannot be computed in parallel. In this paper we develop a framework of approximate kernel competitive learning for processing large scale dataset. The proposed framework consists of two parts. First, it derives an approximate kernel competitive learning (AKCL), which learns kernel competitive learning in a subspace via sampling. We provide solid theoretical analysis on why the proposed approximation modelling would work for kernel competitive learning, and furthermore, we show that the computational complexity of AKCL is largely reduced. Second, we propose a pseudo-parallelled approximate kernel competitive learning (PAKCL) based on a set-based kernel competitive learning strategy, which overcomes the obstacle of using parallel programming in kernel competitive learning and significantly accelerates the approximate kernel competitive learning for large scale clustering. The empirical evaluation on publicly available datasets shows that the proposed AKCL and PAKCL can perform comparably as KCL, with a large reduction on computational cost. Also, the proposed methods achieve more effective clustering performance in terms of clustering precision against related approximate clustering approaches. PMID:25528318

  16. Micromechanical properties of keratin intermediate filament networks.

    PubMed

    Sivaramakrishnan, Sivaraj; DeGiulio, James V; Lorand, Laszlo; Goldman, Robert D; Ridge, Karen M

    2008-01-22

    Keratin intermediate filaments (KIFs) form cytoskeletal KIF networks that are essential for the structural integrity of epithelial cells. However, the mechanical properties of the in situ network have not been defined. Particle-tracking microrheology (PTM) was used to obtain the micromechanical properties of the KIF network in alveolar epithelial cells (AECs), independent of other cytoskeletal components, such as microtubules and microfilaments. The storage modulus (G') at 1 Hz of the KIF network decreases from the perinuclear region (335 dyn/cm(2)) to the cell periphery (95 dyn/cm(2)), yielding a mean value of 210 dyn/cm(2). These changes in G' are inversely proportional to the mesh size of the network, which increases approximately 10-fold from the perinuclear region (0.02 microm(2)) to the cell periphery (0.3 microm(2)). Shear stress (15 dyn/cm(2) for 4 h) applied across the surface of AECs induces a more uniform distribution of KIF, with the mesh size of the network ranging from 0.02 microm(2) near the nucleus to only 0.04 microm(2) at the cell periphery. This amounts to a 40% increase in the mean G'. The storage modulus of the KIF network in the perinuclear region accurately predicts the shear-induced deflection of the cell nucleus to be 0.87 +/- 0.03 microm. The high storage modulus of the KIF network, coupled with its solid-like rheological behavior, supports the role of KIF as an intracellular structural scaffold that helps epithelial cells to withstand external mechanical forces. PMID:18199836

  17. Intermediate Cambodian Reader.

    ERIC Educational Resources Information Center

    Huffman, Franklin E., Ed.; Proum, Im, Ed.

    This book is a sequel to the "Cambodian System of Writing and Beginning Reader." It is intended to serve as an intermediate reader to develop the student's ability to the point of reading Cambodian texts with the aid of a dictionary. Part One of the book consists of 37 readings, graded in length and difficulty, and selected to provide a wide range…

  18. GLOSSARY TO INTERMEDIATE HINDI.

    ERIC Educational Resources Information Center

    Wisconsin Univ., Madison. Indian Language and Area Center.

    INCLUDED IN THIS GLOSSARY ARE THE VOCABULARY ITEMS FOR THE READINGS IN "INTERMEDIATE HINDI." THE ITEMS ARE ARRANGED BY SELECTION IN SERIAL ORDER. EACH ENTRY INCLUDES NAGARI (DEVANAGARI) SCRIPT SPELLING, A NOTATION OF THE FORM CLASS, AND A SHORT ENGLISH GLOSS. THESE TWO VOLUMES ARE ALSO AVAILABLE AS A SET FOR $7.00 FROM THE COLLEGE PRINTING…

  19. SPACE: Intermediate Level Modules.

    ERIC Educational Resources Information Center

    Indiana State Dept. of Education, Indianapolis. Center for School Improvement and Performance.

    These modules were developed to assist teachers at the intermediate level to move away from extensive skill practice and toward more meaningful interdisciplinary learning. This packet, to be used by teachers in the summer Extended Learning Program, provides detailed thematic lesson plans matched to the Indiana Curriculum Proficiency Guide. The…

  20. Hispanic American Heritage, Intermediate.

    ERIC Educational Resources Information Center

    Shepherd, Mike

    This resource book features the cultural heritage of Hispanics living within the United States and includes ideas, materials, and activities to be used with students in the intermediate grades and middle school. This book explores the definition of the term "Hispanic Americans" and suggests a multilayered population with a variety of cultural…

  1. English 200: Intermediate Composition

    ERIC Educational Resources Information Center

    Ritter, Kelly

    2005-01-01

    "English 200: Intermediate Composition" is a program elective for English majors and a writing-intensive elective for nonmajors at Southern Connecticut State University (SCSU), a comprehensive institution of 11,000 undergraduate and graduate (master's level) students. English 200 is described in the departmental course catalog as a course "in…

  2. Water oxidation: Intermediate identification

    NASA Astrophysics Data System (ADS)

    Cowan, Alexander J.

    2016-08-01

    The slow kinetics of light-driven water oxidation on haematite is an important factor limiting the material's efficiency. Now, an intermediate of the water-splitting reaction has been identified offering hope that the full mechanism will soon be resolved.

  3. INTERMEDIATE READINGS IN TAGALOG.

    ERIC Educational Resources Information Center

    BOWEN, J. DONALD, ED.

    THE SECOND IN A SERIES OF TEXTS DESIGNED TO HELP THE STUDENT ACHIEVE AN UNDERSTANDING OF FILIPINO CULTURE AND ACQUIRE ENOUGH PROFICIENCY IN TAGALOG TO COMMUNICATE EASILY AND MEANINGFULLY, THESE INTERMEDIATE READINGS ARE COORDINATED WITH THE EDITOR'S "BEGINNING TAGALOG" (ED 014 696). INCLUDED IN PART I ARE READINGS WRITTEN ESPECIALLY FOR THIS TEXT…

  4. Fast approximate motif statistics.

    PubMed

    Nicodème, P

    2001-01-01

    We present in this article a fast approximate method for computing the statistics of a number of non-self-overlapping matches of motifs in a random text in the nonuniform Bernoulli model. This method is well suited for protein motifs where the probability of self-overlap of motifs is small. For 96% of the PROSITE motifs, the expectations of occurrences of the motifs in a 7-million-amino-acids random database are computed by the approximate method with less than 1% error when compared with the exact method. Processing of the whole PROSITE takes about 30 seconds with the approximate method. We apply this new method to a comparison of the C. elegans and S. cerevisiae proteomes. PMID:11535175

  5. The Guiding Center Approximation

    NASA Astrophysics Data System (ADS)

    Pedersen, Thomas Sunn

    The guiding center approximation for charged particles in strong magnetic fields is introduced here. This approximation is very useful in situations where the charged particles are very well magnetized, such that the gyration (Larmor) radius is small compared to relevant length scales of the confinement device, and the gyration is fast relative to relevant timescales in an experiment. The basics of motion in a straight, uniform, static magnetic field are reviewed, and are used as a starting point for analyzing more complicated situations where more forces are present, as well as inhomogeneities in the magnetic field -- magnetic curvature as well as gradients in the magnetic field strength. The first and second adiabatic invariant are introduced, and slowly time-varying fields are also covered. As an example of the use of the guiding center approximation, the confinement concept of the cylindrical magnetic mirror is analyzed.

  6. Covariant approximation averaging

    NASA Astrophysics Data System (ADS)

    Shintani, Eigo; Arthur, Rudy; Blum, Thomas; Izubuchi, Taku; Jung, Chulwoo; Lehner, Christoph

    2015-06-01

    We present a new class of statistical error reduction techniques for Monte Carlo simulations. Using covariant symmetries, we show that correlation functions can be constructed from inexpensive approximations without introducing any systematic bias in the final result. We introduce a new class of covariant approximation averaging techniques, known as all-mode averaging (AMA), in which the approximation takes account of contributions of all eigenmodes through the inverse of the Dirac operator computed from the conjugate gradient method with a relaxed stopping condition. In this paper we compare the performance and computational cost of our new method with traditional methods using correlation functions and masses of the pion, nucleon, and vector meson in Nf=2 +1 lattice QCD using domain-wall fermions. This comparison indicates that AMA significantly reduces statistical errors in Monte Carlo calculations over conventional methods for the same cost.

  7. Monotone Boolean approximation

    SciTech Connect

    Hulme, B.L.

    1982-12-01

    This report presents a theory of approximation of arbitrary Boolean functions by simpler, monotone functions. Monotone increasing functions can be expressed without the use of complements. Nonconstant monotone increasing functions are important in their own right since they model a special class of systems known as coherent systems. It is shown here that when Boolean expressions for noncoherent systems become too large to treat exactly, then monotone approximations are easily defined. The algorithms proposed here not only provide simpler formulas but also produce best possible upper and lower monotone bounds for any Boolean function. This theory has practical application for the analysis of noncoherent fault trees and event tree sequences.

  8. Modeling of intermediate phase growth

    SciTech Connect

    Umantsev, A.

    2007-01-15

    We introduced a continuum method for modeling of intermediate phase growth and numerically simulated three common experimental situations relevant to the physical metallurgy of soldering: growth of intermetallic compound layer from an unlimited amount of liquid and solid solders and growth of the compound from limited amounts of liquid solder. We found qualitative agreements with the experimental regimes of growth in all cases. For instance, the layer expands in both directions with respect to the base line when it grows from solid solder, and grows into the copper phase when the solder is molten. The quantitative agreement with the sharp-interface approximation was also achieved in these cases. In the cases of limited amounts of liquid solder we found the point of turnaround when the compound/solder boundary changed the direction of its motion. Although such behavior had been previously observed experimentally, the simulations revealed important information: the turnaround occurs approximately at the time of complete saturation of solder with copper. This result allows us to conclude that coarsening of the intermetallic compound structure starts only after the solder is practically saturated with copper.

  9. Intermediate Bandgap Solar Cells From Nanostructured Silicon

    SciTech Connect

    Black, Marcie

    2014-10-30

    This project aimed to demonstrate increased electronic coupling in silicon nanostructures relative to bulk silicon for the purpose of making high efficiency intermediate bandgap solar cells using silicon. To this end, we formed nanowires with controlled crystallographic orientation, small diameter, <111> sidewall faceting, and passivated surfaces to modify the electronic band structure in silicon by breaking down the symmetry of the crystal lattice. We grew and tested these silicon nanowires with <110>-growth axes, which is an orientation that should produce the coupling enhancement.

  10. Multicriteria approximation through decomposition

    SciTech Connect

    Burch, C.; Krumke, S.; Marathe, M.; Phillips, C.; Sundberg, E.

    1998-06-01

    The authors propose a general technique called solution decomposition to devise approximation algorithms with provable performance guarantees. The technique is applicable to a large class of combinatorial optimization problems that can be formulated as integer linear programs. Two key ingredients of their technique involve finding a decomposition of a fractional solution into a convex combination of feasible integral solutions and devising generic approximation algorithms based on calls to such decompositions as oracles. The technique is closely related to randomized rounding. Their method yields as corollaries unified solutions to a number of well studied problems and it provides the first approximation algorithms with provable guarantees for a number of new problems. The particular results obtained in this paper include the following: (1) the authors demonstrate how the technique can be used to provide more understanding of previous results and new algorithms for classical problems such as Multicriteria Spanning Trees, and Suitcase Packing; (2) they also show how the ideas can be extended to apply to multicriteria optimization problems, in which they wish to minimize a certain objective function subject to one or more budget constraints. As corollaries they obtain first non-trivial multicriteria approximation algorithms for problems including the k-Hurdle and the Network Inhibition problems.

  11. Approximating Integrals Using Probability

    ERIC Educational Resources Information Center

    Maruszewski, Richard F., Jr.; Caudle, Kyle A.

    2005-01-01

    As part of a discussion on Monte Carlo methods, which outlines how to use probability expectations to approximate the value of a definite integral. The purpose of this paper is to elaborate on this technique and then to show several examples using visual basic as a programming tool. It is an interesting method because it combines two branches of…

  12. Multicriteria approximation through decomposition

    SciTech Connect

    Burch, C. |; Krumke, S.; Marathe, M.; Phillips, C.; Sundberg, E. |

    1997-12-01

    The authors propose a general technique called solution decomposition to devise approximation algorithms with provable performance guarantees. The technique is applicable to a large class of combinatorial optimization problems that can be formulated as integer linear programs. Two key ingredients of the technique involve finding a decomposition of a fractional solution into a convex combination of feasible integral solutions and devising generic approximation algorithms based on calls to such decompositions as oracles. The technique is closely related to randomized rounding. The method yields as corollaries unified solutions to a number of well studied problems and it provides the first approximation algorithms with provable guarantees for a number of new problems. The particular results obtained in this paper include the following: (1) The authors demonstrate how the technique can be used to provide more understanding of previous results and new algorithms for classical problems such as Multicriteria Spanning Trees, and Suitcase Packing. (2) They show how the ideas can be extended to apply to multicriteria optimization problems, in which they wish to minimize a certain objective function subject to one or more budget constraints. As corollaries they obtain first non-trivial multicriteria approximation algorithms for problems including the k-Hurdle and the Network Inhibition problems.

  13. Intermediate water recovery system

    NASA Technical Reports Server (NTRS)

    Deckman, G.; Anderson, A. R. (Editor)

    1973-01-01

    A water recovery system for collecting, storing, and processing urine, wash water, and humidity condensates from a crew of three aboard a spacecraft is described. The results of a 30-day test performed on a breadboard system are presented. The intermediate water recovery system produced clear, sterile, water with a 96.4 percent recovery rate from the processed urine. Recommendations for improving the system are included.

  14. Approximate Bruechner orbitals in electron propagator calculations

    SciTech Connect

    Ortiz, J.V.

    1999-12-01

    Orbitals and ground-state correlation amplitudes from the so-called Brueckner doubles approximation of coupled-cluster theory provide a useful reference state for electron propagator calculations. An operator manifold with hold, particle, two-hole-one-particle and two-particle-one-hole components is chosen. The resulting approximation, third-order algebraic diagrammatic construction [2ph-TDA, ADC (3)] and 3+ methods. The enhanced versatility of this approximation is demonstrated through calculations on valence ionization energies, core ionization energies, electron detachment energies of anions, and on a molecule with partial biradical character, ozone.

  15. Optimizing the Zeldovich approximation

    NASA Technical Reports Server (NTRS)

    Melott, Adrian L.; Pellman, Todd F.; Shandarin, Sergei F.

    1994-01-01

    We have recently learned that the Zeldovich approximation can be successfully used for a far wider range of gravitational instability scenarios than formerly proposed; we study here how to extend this range. In previous work (Coles, Melott and Shandarin 1993, hereafter CMS) we studied the accuracy of several analytic approximations to gravitational clustering in the mildly nonlinear regime. We found that what we called the 'truncated Zeldovich approximation' (TZA) was better than any other (except in one case the ordinary Zeldovich approximation) over a wide range from linear to mildly nonlinear (sigma approximately 3) regimes. TZA was specified by setting Fourier amplitudes equal to zero for all wavenumbers greater than k(sub nl), where k(sub nl) marks the transition to the nonlinear regime. Here, we study the cross correlation of generalized TZA with a group of n-body simulations for three shapes of window function: sharp k-truncation (as in CMS), a tophat in coordinate space, or a Gaussian. We also study the variation in the crosscorrelation as a function of initial truncation scale within each type. We find that k-truncation, which was so much better than other things tried in CMS, is the worst of these three window shapes. We find that a Gaussian window e(exp(-k(exp 2)/2k(exp 2, sub G))) applied to the initial Fourier amplitudes is the best choice. It produces a greatly improved crosscorrelation in those cases which most needed improvement, e.g. those with more small-scale power in the initial conditions. The optimum choice of kG for the Gaussian window is (a somewhat spectrum-dependent) 1 to 1.5 times k(sub nl). Although all three windows produce similar power spectra and density distribution functions after application of the Zeldovich approximation, the agreement of the phases of the Fourier components with the n-body simulation is better for the Gaussian window. We therefore ascribe the success of the best-choice Gaussian window to its superior treatment

  16. K-LL Auger transition probabilities for elements with low and intermediate atomic numbers

    NASA Technical Reports Server (NTRS)

    Chen, M. H.; Crasemann, B.

    1973-01-01

    Radiationless K-LL transition probabilities have been calculated nonrelativistically in j-j coupling and in intermediate coupling, without and with configuration interaction, for elements with atomic numbers from 13 to 47. The system is treated as a coupled two-hole configuration. The single-particle radial wave functions required in the calculation of radial matrix elements, and in the calculation of mixing coefficients in the intermediate-coupling scheme, were obtained from Green's atomic independent-particle model. Comparison with previous theoretical work and with experimental data is made. The effects of intermediate coupling, configuration interaction, and relativity are noted.

  17. Approximate option pricing

    SciTech Connect

    Chalasani, P.; Saias, I.; Jha, S.

    1996-04-08

    As increasingly large volumes of sophisticated options (called derivative securities) are traded in world financial markets, determining a fair price for these options has become an important and difficult computational problem. Many valuation codes use the binomial pricing model, in which the stock price is driven by a random walk. In this model, the value of an n-period option on a stock is the expected time-discounted value of the future cash flow on an n-period stock price path. Path-dependent options are particularly difficult to value since the future cash flow depends on the entire stock price path rather than on just the final stock price. Currently such options are approximately priced by Monte carlo methods with error bounds that hold only with high probability and which are reduced by increasing the number of simulation runs. In this paper the authors show that pricing an arbitrary path-dependent option is {number_sign}-P hard. They show that certain types f path-dependent options can be valued exactly in polynomial time. Asian options are path-dependent options that are particularly hard to price, and for these they design deterministic polynomial-time approximate algorithms. They show that the value of a perpetual American put option (which can be computed in constant time) is in many cases a good approximation to the value of an otherwise identical n-period American put option. In contrast to Monte Carlo methods, the algorithms have guaranteed error bounds that are polynormally small (and in some cases exponentially small) in the maturity n. For the error analysis they derive large-deviation results for random walks that may be of independent interest.

  18. Beyond the Kirchhoff approximation

    NASA Technical Reports Server (NTRS)

    Rodriguez, Ernesto

    1989-01-01

    The three most successful models for describing scattering from random rough surfaces are the Kirchhoff approximation (KA), the small-perturbation method (SPM), and the two-scale-roughness (or composite roughness) surface-scattering (TSR) models. In this paper it is shown how these three models can be derived rigorously from one perturbation expansion based on the extinction theorem for scalar waves scattering from perfectly rigid surface. It is also shown how corrections to the KA proportional to the surface curvature and higher-order derivatives may be obtained. Using these results, the scattering cross section is derived for various surface models.

  19. Approximate analytic solutions to the NPDD: Short exposure approximations

    NASA Astrophysics Data System (ADS)

    Close, Ciara E.; Sheridan, John T.

    2014-04-01

    There have been many attempts to accurately describe the photochemical processes that take places in photopolymer materials. As the models have become more accurate, solving them has become more numerically intensive and more 'opaque'. Recent models incorporate the major photochemical reactions taking place as well as the diffusion effects resulting from the photo-polymerisation process, and have accurately described these processes in a number of different materials. It is our aim to develop accessible mathematical expressions which provide physical insights and simple quantitative predictions of practical value to material designers and users. In this paper, starting with the Non-Local Photo-Polymerisation Driven Diffusion (NPDD) model coupled integro-differential equations, we first simplify these equations and validate the accuracy of the resulting approximate model. This new set of governing equations are then used to produce accurate analytic solutions (polynomials) describing the evolution of the monomer and polymer concentrations, and the grating refractive index modulation, in the case of short low intensity sinusoidal exposures. The physical significance of the results and their consequences for holographic data storage (HDS) are then discussed.

  20. Comments on intermediate-scale models

    NASA Astrophysics Data System (ADS)

    Ellis, J.; Enqvist, K.; Nanopoulos, D. V.; Olive, K.

    1987-04-01

    Some superstring-inspired models employ intermediate scales m1 of gauge symmetry breaking. Such scales should exceed 10 16 GeV in order to avoid prima facie problems with baryon decay through heavy particles and non-perturbative behaviour of the gauge couplings above mI. However, the intermediate-scale phase transition does not occur until the temperature of the Universe falls below O( mw), after which an enormous excess of entropy is generated. Moreover, gauge symmetry breaking by renormalization group-improved radiative corrections is inapplicable because the symmetry-breaking field has no renormalizable interactions at scales below mI. We also comment on the danger of baryon and lepton number violation in the effective low-energy theory.

  1. Countably QC-Approximating Posets

    PubMed Central

    Mao, Xuxin; Xu, Luoshan

    2014-01-01

    As a generalization of countably C-approximating posets, the concept of countably QC-approximating posets is introduced. With the countably QC-approximating property, some characterizations of generalized completely distributive lattices and generalized countably approximating posets are given. The main results are as follows: (1) a complete lattice is generalized completely distributive if and only if it is countably QC-approximating and weakly generalized countably approximating; (2) a poset L having countably directed joins is generalized countably approximating if and only if the lattice σc(L)op of all σ-Scott-closed subsets of L is weakly generalized countably approximating. PMID:25165730

  2. Approximate Bayesian multibody tracking.

    PubMed

    Lanz, Oswald

    2006-09-01

    Visual tracking of multiple targets is a challenging problem, especially when efficiency is an issue. Occlusions, if not properly handled, are a major source of failure. Solutions supporting principled occlusion reasoning have been proposed but are yet unpractical for online applications. This paper presents a new solution which effectively manages the trade-off between reliable modeling and computational efficiency. The Hybrid Joint-Separable (HJS) filter is derived from a joint Bayesian formulation of the problem, and shown to be efficient while optimal in terms of compact belief representation. Computational efficiency is achieved by employing a Markov random field approximation to joint dynamics and an incremental algorithm for posterior update with an appearance likelihood that implements a physically-based model of the occlusion process. A particle filter implementation is proposed which achieves accurate tracking during partial occlusions, while in cases of complete occlusion, tracking hypotheses are bound to estimated occlusion volumes. Experiments show that the proposed algorithm is efficient, robust, and able to resolve long-term occlusions between targets with identical appearance. PMID:16929730

  3. Approximations for the free evolution of self-gravitating quantum particles

    NASA Astrophysics Data System (ADS)

    Großardt, André

    2016-08-01

    The evolution of the center-of-mass wave function for a mesoscopic particle according to the Schrödinger-Newton equation can be approximated by a harmonic potential if the wave function is narrow compared to the size of the mesoscopic particle. It was noticed by Colin et al. [Phys. Rev. A 93, 062102 (2016).], 10.1103/PhysRevA.93.062102 that, in the regime where self-gravitational effects are weak, intermediate and wider wave functions may be approximated by a harmonic potential as well but with a width-dependent coupling, leading to a time evolution that is determined only by a differential equation for the width of a Gaussian wave function as a single parameter. Such an approximation results in considerably less computational effort in order to predict the self-gravitational effects on the wave-function dynamics. Here, we provide an alternative approach to this kind of approximation, including a rigorous derivation of the equations of motion for an initially Gaussian wave packet under the assumption that its shape is conserved. Our result deviates to some degree from the result by Colin et al. [Phys. Rev. A 93, 062102 (2016).], 10.1103/PhysRevA.93.062102, specifically in the limit of wide wave functions.

  4. [Bond selective chemistry beyond the adiabatic approximation

    SciTech Connect

    Butler, L.J.

    1993-02-28

    The adiabatic Born-Oppenheimer potential energy surface approximation is not valid for reaction of a wide variety of energetic materials and organic fuels; coupling between electronic states of reacting species plays a key role in determining the selectivity of the chemical reactions induced. This research program initially studies this coupling in (1) selective C-Br bond fission in 1,3- bromoiodopropane, (2) C-S:S-H bond fission branching in CH[sub 3]SH, and (3) competition between bond fission channels and H[sub 2] elimination in CH[sub 3]NH[sub 2].

  5. Approximation by hinge functions

    SciTech Connect

    Faber, V.

    1997-05-01

    Breiman has defined {open_quotes}hinge functions{close_quotes} for use as basis functions in least squares approximations to data. A hinge function is the max (or min) function of two linear functions. In this paper, the author assumes the existence of smooth function f(x) and a set of samples of the form (x, f(x)) drawn from a probability distribution {rho}(x). The author hopes to find the best fitting hinge function h(x) in the least squares sense. There are two problems with this plan. First, Breiman has suggested an algorithm to perform this fit. The author shows that this algorithm is not robust and also shows how to create examples on which the algorithm diverges. Second, if the author tries to use the data to minimize the fit in the usual discrete least squares sense, the functional that must be minimized is continuous in the variables, but has a derivative which jumps at the data. This paper takes a different approach. This approach is an example of a method that the author has developed called {open_quotes}Monte Carlo Regression{close_quotes}. (A paper on the general theory is in preparation.) The author shall show that since the function f is continuous, the analytic form of the least squares equation is continuously differentiable. A local minimum is solved for by using Newton`s method, where the entries of the Hessian are estimated directly from the data by Monte Carlo. The algorithm has the desirable properties that it is quadratically convergent from any starting guess sufficiently close to a solution and that each iteration requires only a linear system solve.

  6. Conformational dynamics through an intermediate

    NASA Astrophysics Data System (ADS)

    Garai, Ashok; Zhang, Yaojun; Dudko, Olga K.

    2014-04-01

    The self-assembly of biological and synthetic nanostructures commonly proceeds via intermediate states. In living systems in particular, the intermediates have the capacity to tilt the balance between functional and potentially fatal behavior. This work develops a statistical mechanical treatment of conformational dynamics through an intermediate under a variable force. An analytical solution is derived for the key experimentally measurable quantity—the distribution of forces at which a conformational transition occurs. The solution reveals rich kinetics over a broad range of parameters and enables one to locate the intermediate and extract the activation barriers and rate constants.

  7. Approximate gauge symemtry of composite vector bosons

    SciTech Connect

    Suzuki, Mahiko

    2010-06-01

    It can be shown in a solvable field theory model that the couplings of the composite vector mesons made of a fermion pair approach the gauge couplings in the limit of strong binding. Although this phenomenon may appear accidental and special to the vector bosons made of a fermion pair, we extend it to the case of bosons being constituents and find that the same phenomenon occurs in more an intriguing way. The functional formalism not only facilitates computation but also provides us with a better insight into the generating mechanism of approximate gauge symmetry, in particular, how the strong binding and global current conservation conspire to generate such an approximate symmetry. Remarks are made on its possible relevance or irrelevance to electroweak and higher symmetries.

  8. Approximate gauge symmetry of composite vector bosons

    NASA Astrophysics Data System (ADS)

    Suzuki, Mahiko

    2010-08-01

    It can be shown in a solvable field theory model that the couplings of the composite vector bosons made of a fermion pair approach the gauge couplings in the limit of strong binding. Although this phenomenon may appear accidental and special to the vector bosons made of a fermion pair, we extend it to the case of bosons being constituents and find that the same phenomenon occurs in a more intriguing way. The functional formalism not only facilitates computation but also provides us with a better insight into the generating mechanism of approximate gauge symmetry, in particular, how the strong binding and global current conservation conspire to generate such an approximate symmetry. Remarks are made on its possible relevance or irrelevance to electroweak and higher symmetries.

  9. Intermediate BL Lac objects

    NASA Astrophysics Data System (ADS)

    Bondi, M.; Marchã, M. J. M.; Dallacasa, D.; Stanghellini, C.

    2001-08-01

    The 200-mJy sample, defined by Marchã et al., contains about 60 nearby, northern, flat-spectrum radio sources. In particular, the sample has proved effective at finding nearby radio-selected BL Lac objects with radio luminosities comparable to those of X-ray-selected objects, and low-luminosity flat-spectrum weak emission-line radio galaxies (WLRGs). The 200-mJy sample contains 23 BL Lac objects (including 6 BL Lac candidates) and 19 WLRGs. We will refer to these subsamples as the 200-mJy BL Lac sample and the 200-mJy WLRG sample, respectively. We have started a systematic analysis of the morphological pc-scale properties of the 200-mJy radio sources using VLBI observations. This paper presents VLBI observations at 5 and 1.6GHz of 14 BL Lac objects and WLRGs selected from the 200-mJy sample. The pc-scale morphology of these objects is briefly discussed. We derive the radio beaming parameters of the 200-mJy BL Lac objects and WLRGs and compare them with those of other BL Lac samples and with a sample of FR I radio galaxies. The overall broad-band radio, optical and X-ray properties of the 200-mJy BL Lac sample are discussed and compared with those of other BL Lac samples, radio- and X-ray-selected. We find that the 200-mJy BL Lac objects fill the gap between HBL and LBL objects in the colour-colour plot, and have intermediate αXOX as expected in the spectral energy distribution unification scenario. Finally, we briefly discuss the role of the WLRGs.

  10. Welding. Performance Objectives. Intermediate Course.

    ERIC Educational Resources Information Center

    Vincent, Kenneth

    Several intermediate performance objectives and corresponding criterion measures are listed for each of nine terminal objectives for an intermediate welding course. The materials were developed for a 36-week (3 hours daily) course designed to prepare the student for employment in the field of welding. Electric welding and specialized (TIG & MIG)…

  11. Masonry. Performance Objectives. Intermediate Course.

    ERIC Educational Resources Information Center

    Thompson, Moses

    Several intermediate performance objectives and corresponding criterion measures are listed for each of 13 terminal objectives for an intermediate masonry course. These materials, developed for a two-semester (3 hours daily) course, are designed to provide the student with the skills and knowledge necessary for entry level employment in the field…

  12. Printing. Performance Objectives. Intermediate Course.

    ERIC Educational Resources Information Center

    Seivert, Chester

    Several intermediate performance objectives and corresponding criterion measures are listed for each of 13 terminal objectives for an intermediate printing course. The materials were developed for a two-semester (3 hours daily) course with specialized classroom, shop, and practical experiences designed to enable the student to develop proficiency…

  13. Faddeev random-phase approximation for molecules

    SciTech Connect

    Degroote, Matthias; Van Neck, Dimitri; Barbieri, Carlo

    2011-04-15

    The Faddeev random-phase approximation is a Green's function technique that makes use of Faddeev equations to couple the motion of a single electron to the two-particle-one-hole and two-hole-one-particle excitations. This method goes beyond the frequently used third-order algebraic diagrammatic construction method: all diagrams involving the exchange of phonons in the particle-hole and particle-particle channel are retained, but the phonons are now described at the level of the random-phase approximation, which includes ground-state correlations, rather than at the Tamm-Dancoff approximation level, where ground-state correlations are excluded. Previously applied to atoms, this paper presents results for small molecules at equilibrium geometry.

  14. Coupling of the Matched Gravity and Electromagnetic Fields of the Sun with Jupiter and its Moons Together in Nearest Portion of Jupiter's Orbit to the Sun as the Main Cause of the Peak of Approximately 11 Yearly Solar Cycles and Hazards from Solar Storms

    NASA Astrophysics Data System (ADS)

    Gholibeigian, Kazem; Gholibeigian, Hassan

    2016-04-01

    On March 13, 1989 the entire province of Quebec Blackout by solar storm during solar cycle 22. The solar storm of 1859, also known as the Carrington event, was a powerful geomagnetic solar storm during solar cycle 10. The solar storm of 2012 during solar cycle 24 was of similar magnitude, but it passed Earth's orbit without striking the plane. All of these solar storms occurred in the peak of 11 yearly solar cycles. In this way, the White House in its project which is focusing on hazards from solar system, in a new strategy and action plan to increase protection from damaging solar emissions, should focus on coupling of the matched Gravity and Electromagnetic Fields)GEFs) of the Sun with Jupiter and its moons together. On the other hand, in solar system, the Jupiter's gravity has largest effect to the Sun's core and its dislocation, because the gravity force between the Jupiter and the Sun is 11.834 times, In addition overlapping of the solar cycles with the Jupiter's orbit period is 11.856 years. These observable factors lead us to the effect of the Jupiter and Sun gravity fields coupling as the main cause of the approximately 11 years duration for solar cycles. Its peak in each cycle is when the Jupiter is in nearest portion to the Sun in its orbit. In this way, the other planets in their coupling with Sun help to the variations and strengthening solar cycles. [Gholibeigian, 7/24/2015http://adsabs.harvard.edu/abs/2014EGU]. In other words, the both matched GEFs are generating by the large scale forced convection system inside the stars and planets [Gholibeigian et. al, AGU Fall Meeting 2015]. These two fields are couple and strengthening each other. The Jupiter with its 67 moons generate the largest coupled and matched GEFs in its core and consequently strongest effect on the Sun's core. Generation and coupling of the Jupiter's GEFs with its moons like Europa, Io and Ganymede make this planet of thousands of times brighter and many times bigger than Earth as the

  15. Neutrino interactions with nucleons and nuclei at intermediate energies

    SciTech Connect

    Alvarez-Ruso, L.; Leitner, T.; Mosel, U.

    2006-07-11

    We investigate neutrino-nucleus collisions at intermediate energies incorporating quasielastic scattering and {delta}(1232) excitation as elementary processes, together with Fermi motion, Pauli blocking and mean-field potentials in the nuclear medium. A full coupled-channel treatment of final state interactions is achieved with a semiclassical BUU transport model. Results for inclusive reactions and nucleon knockout are presented.

  16. Exponentially modified QCD coupling

    SciTech Connect

    Cvetic, Gorazd; Valenzuela, Cristian

    2008-04-01

    We present a specific class of models for an infrared-finite analytic QCD coupling, such that at large spacelike energy scales the coupling differs from the perturbative one by less than any inverse power of the energy scale. This condition is motivated by the Institute for Theoretical and Experimental Physics operator product expansion philosophy. Allowed by the ambiguity in the analytization of the perturbative coupling, the proposed class of couplings has three parameters. In the intermediate energy region, the proposed coupling has low loop-level and renormalization scheme dependence. The present modification of perturbative QCD must be considered as a phenomenological attempt, with the aim of enlarging the applicability range of the theory of the strong interactions at low energies.

  17. Improved approximations for control augmented structural synthesis

    NASA Technical Reports Server (NTRS)

    Thomas, H. L.; Schmit, L. A.

    1990-01-01

    A methodology for control-augmented structural synthesis is presented for structure-control systems which can be modeled as an assemblage of beam, truss, and nonstructural mass elements augmented by a noncollocated direct output feedback control system. Truss areas, beam cross sectional dimensions, nonstructural masses and rotary inertias, and controller position and velocity gains are treated simultaneously as design variables. The structural mass and a control-system performance index can be minimized simultaneously, with design constraints placed on static stresses and displacements, dynamic harmonic displacements and forces, structural frequencies, and closed-loop eigenvalues and damping ratios. Intermediate design-variable and response-quantity concepts are used to generate new approximations for displacements and actuator forces under harmonic dynamic loads and for system complex eigenvalues. This improves the overall efficiency of the procedure by reducing the number of complete analyses required for convergence. Numerical results which illustrate the effectiveness of the method are given.

  18. Recent advances in approximation concepts for optimum structural design

    NASA Technical Reports Server (NTRS)

    Barthelemy, Jean-Francois M.; Haftka, Raphael T.

    1991-01-01

    The basic approximation concepts used in structural optimization are reviewed. Some of the most recent developments in that area since the introduction of the concept in the mid-seventies are discussed. The paper distinguishes between local, medium-range, and global approximations; it covers functions approximations and problem approximations. It shows that, although the lack of comparative data established on reference test cases prevents an accurate assessment, there have been significant improvements. The largest number of developments have been in the areas of local function approximations and use of intermediate variable and response quantities. It also appears that some new methodologies are emerging which could greatly benefit from the introduction of new computer architecture.

  19. Intermediate ions in the atmosphere

    NASA Astrophysics Data System (ADS)

    Tammet, Hannes; Komsaare, Kaupo; Hõrrak, Urmas

    2014-01-01

    Intermediate air ions are charged nanometer-sized aerosol particles with an electric mobility of about 0.03-0.5 cm2 V- 1 s- 1 and a diameter of about 1.5-7.5 nm. Intensive studies of new particle formation provided good knowledge about intermediate ions during burst events of atmospheric aerosol nucleation. Information about intermediate ions during quiet periods between the bursts remained poor. The new mobility analyzer SIGMA can detect air ions at concentrations of mobility fractions of about 1 cm- 3 and enables studying intermediate ions during quiet periods. It became evident that intermediate ions always exist in atmospheric air and should be considered an indicator and a mediator of aerosol nucleation. The annual average concentration of intermediate ions of one polarity in Tartu, Estonia, was about 40 cm- 3 while 5% of the measurements showed a concentration of less than 10 cm- 3. The fraction concentrations in logarithmic 1/8-decade mobility bins between 0.1 and 0.4 cm2 V- 1 s- 1 often dropped below 1 cm- 3. The bursts of intermediate ions at stations separated by around 100 km appeared to be correlated. The lifespan of intermediate ions in the atmosphere is a few minutes, and they cannot be carried by wind over long distances. Thus the observed long-range correlation of intermediate ions is explained by simultaneous changes in air composition in widely spaced stations. A certain amount of intermediate ion bursts, predominantly of negative polarity, are produced by the balloelectric effect at the splashing of water drops during rain. These bursts are usually excluded when speaking about new particle formation because the balloelectric particles are assumed not to grow to the size of the Aitken mode. The mobility distribution of balloelectric ions is uniform in shape in all measurements. The maximum is located at a mobility of about 0.2 cm2 V- 1 s- 1, which corresponds to the diameter of particles of about 2.5 nm.

  20. Structural optimization with approximate sensitivities

    NASA Technical Reports Server (NTRS)

    Patnaik, S. N.; Hopkins, D. A.; Coroneos, R.

    1994-01-01

    Computational efficiency in structural optimization can be enhanced if the intensive computations associated with the calculation of the sensitivities, that is, gradients of the behavior constraints, are reduced. Approximation to gradients of the behavior constraints that can be generated with small amount of numerical calculations is proposed. Structural optimization with these approximate sensitivities produced correct optimum solution. Approximate gradients performed well for different nonlinear programming methods, such as the sequence of unconstrained minimization technique, method of feasible directions, sequence of quadratic programming, and sequence of linear programming. Structural optimization with approximate gradients can reduce by one third the CPU time that would otherwise be required to solve the problem with explicit closed-form gradients. The proposed gradient approximation shows potential to reduce intensive computation that has been associated with traditional structural optimization.

  1. Cavity approximation for graphical models.

    PubMed

    Rizzo, T; Wemmenhove, B; Kappen, H J

    2007-07-01

    We reformulate the cavity approximation (CA), a class of algorithms recently introduced for improving the Bethe approximation estimates of marginals in graphical models. In our formulation, which allows for the treatment of multivalued variables, a further generalization to factor graphs with arbitrary order of interaction factors is explicitly carried out, and a message passing algorithm that implements the first order correction to the Bethe approximation is described. Furthermore, we investigate an implementation of the CA for pairwise interactions. In all cases considered we could confirm that CA[k] with increasing k provides a sequence of approximations of markedly increasing precision. Furthermore, in some cases we could also confirm the general expectation that the approximation of order k , whose computational complexity is O(N(k+1)) has an error that scales as 1/N(k+1) with the size of the system. We discuss the relation between this approach and some recent developments in the field. PMID:17677405

  2. Approximate circuits for increased reliability

    SciTech Connect

    Hamlet, Jason R.; Mayo, Jackson R.

    2015-08-18

    Embodiments of the invention describe a Boolean circuit having a voter circuit and a plurality of approximate circuits each based, at least in part, on a reference circuit. The approximate circuits are each to generate one or more output signals based on values of received input signals. The voter circuit is to receive the one or more output signals generated by each of the approximate circuits, and is to output one or more signals corresponding to a majority value of the received signals. At least some of the approximate circuits are to generate an output value different than the reference circuit for one or more input signal values; however, for each possible input signal value, the majority values of the one or more output signals generated by the approximate circuits and received by the voter circuit correspond to output signal result values of the reference circuit.

  3. Approximate circuits for increased reliability

    SciTech Connect

    Hamlet, Jason R.; Mayo, Jackson R.

    2015-12-22

    Embodiments of the invention describe a Boolean circuit having a voter circuit and a plurality of approximate circuits each based, at least in part, on a reference circuit. The approximate circuits are each to generate one or more output signals based on values of received input signals. The voter circuit is to receive the one or more output signals generated by each of the approximate circuits, and is to output one or more signals corresponding to a majority value of the received signals. At least some of the approximate circuits are to generate an output value different than the reference circuit for one or more input signal values; however, for each possible input signal value, the majority values of the one or more output signals generated by the approximate circuits and received by the voter circuit correspond to output signal result values of the reference circuit.

  4. Segmented SiGe-PbTe couples

    NASA Technical Reports Server (NTRS)

    Eggers, P. E.; Mueller, J. J.

    1969-01-01

    New design of segmented couples incorporates an intermediate junction contacted by pressure, and eliminates transition members that bond materials differing in thermal expansion. Development of a reproducible and reliable intermediate junction between PbTe and SiGe will be applicable to direct conversion of energy.

  5. Approximate Genealogies Under Genetic Hitchhiking

    PubMed Central

    Pfaffelhuber, P.; Haubold, B.; Wakolbinger, A.

    2006-01-01

    The rapid fixation of an advantageous allele leads to a reduction in linked neutral variation around the target of selection. The genealogy at a neutral locus in such a selective sweep can be simulated by first generating a random path of the advantageous allele's frequency and then a structured coalescent in this background. Usually the frequency path is approximated by a logistic growth curve. We discuss an alternative method that approximates the genealogy by a random binary splitting tree, a so-called Yule tree that does not require first constructing a frequency path. Compared to the coalescent in a logistic background, this method gives a slightly better approximation for identity by descent during the selective phase and a much better approximation for the number of lineages that stem from the founder of the selective sweep. In applications such as the approximation of the distribution of Tajima's D, the two approximation methods perform equally well. For relevant parameter ranges, the Yule approximation is faster. PMID:17182733

  6. Kinetically Competent Intermediate(s) in the Translocation Step of Protein Synthesis

    PubMed Central

    Pan, Dongli; Kirillov, Stanislav V.; Cooperman, Barry S.

    2007-01-01

    SUMMARY Translocation requires large-scale movements of ribosome-bound tRNAs. Using tRNAs that are proflavin-labeled and single turnover rapid kinetics assays, we identify one or possibly two kinetically competent intermediates in translocation. EF-G.GTP binding to the pretranslocation (PRE) complex and GTP hydrolysis is rapidly followed by formation of the securely identified intermediate complex (INT), which is more slowly converted to the posttranslocation (POST) complex. Peptidyl tRNA within the INT complex occupies a hybrid site, having puromycin reactivity intermediate between those of the PRE and POST complexes. Thiostrepton and viomycin inhibit INT formation, whereas spectinomycin selectively inhibits INT disappearance. The effects of other translocation modulators suggest that EF-G-dependent GTP hydrolysis is more important for INT complex formation than for INT complex conversion to POST complex, and that subtle changes in tRNA structure influence coupling of tRNA movement to EF-G.GTP-induced conformational changes. PMID:17317625

  7. A Cool Business: Trapping Intermediates on the submillisecond time scale

    NASA Astrophysics Data System (ADS)

    Yeh, Syun-Ru

    2004-03-01

    The freeze-quenching technique is extremely useful for trapping meta-stable intermediates populated during fast chemical or biochemical reactions. The application of this technique, however, is limited by the long mixing time of conventional solution mixers and the slow freezing time of cryogenic fluids. To overcome these problems, we have designed and tested a novel microfluidic silicon mixer equipped with a new freeze-quenching device, with which reactions can be followed down to 50 microseconds. In the microfluidic silicon mixer, seven vertical pillars with 10 micrometer diameter are arranged perpendicular to the flow direction and in a staggered fashion in the 450 picoliter mixing chamber to enhance turbulent mixing. The mixed solution jet, with a cross-section of 10 micrometer by 100 micrometer, exits from the microfluidic silicon mixer with a linear flow velocity of 20 m/sec. It instantaneously freezes on one of two rotating copper wheels maintained at 77 K and is subsequently ground into an ultra-fine powder. The ultra-fine frozen powder exhibits excellent spectral quality, high packing factor and can be readily transferred between spectroscopic observation cells. The microfluidic mixer was tested by the reaction between azide and myoglobin at pH 5.0. It was found that complete mixing was achieved within the mixing dead-time of the mixer (20 microseconds) and the first observable point for this coupled device was determined to be 50 microseconds, which is approximately two orders of magnitude faster than commercially available instruments. Several new applications of this device in ultra-fast biological reactions will be presented. Acknowledgements: This work is done in collaboration with Dr. Denis Rousseau and is supported by the NIH Grants HL65465 to S.-R.Y. and GM67814 to D.L.R.

  8. Approximate factorization with source terms

    NASA Technical Reports Server (NTRS)

    Shih, T. I.-P.; Chyu, W. J.

    1991-01-01

    A comparative evaluation is made of three methodologies with a view to that which offers the best approximate factorization error. While two of these methods are found to lead to more efficient algorithms in cases where factors which do not contain source terms can be diagonalized, the third method used generates the lowest approximate factorization error. This method may be preferred when the norms of source terms are large, and transient solutions are of interest.

  9. Mathematical algorithms for approximate reasoning

    NASA Technical Reports Server (NTRS)

    Murphy, John H.; Chay, Seung C.; Downs, Mary M.

    1988-01-01

    Most state of the art expert system environments contain a single and often ad hoc strategy for approximate reasoning. Some environments provide facilities to program the approximate reasoning algorithms. However, the next generation of expert systems should have an environment which contain a choice of several mathematical algorithms for approximate reasoning. To meet the need for validatable and verifiable coding, the expert system environment must no longer depend upon ad hoc reasoning techniques but instead must include mathematically rigorous techniques for approximate reasoning. Popular approximate reasoning techniques are reviewed, including: certainty factors, belief measures, Bayesian probabilities, fuzzy logic, and Shafer-Dempster techniques for reasoning. A group of mathematically rigorous algorithms for approximate reasoning are focused on that could form the basis of a next generation expert system environment. These algorithms are based upon the axioms of set theory and probability theory. To separate these algorithms for approximate reasoning various conditions of mutual exclusivity and independence are imposed upon the assertions. Approximate reasoning algorithms presented include: reasoning with statistically independent assertions, reasoning with mutually exclusive assertions, reasoning with assertions that exhibit minimum overlay within the state space, reasoning with assertions that exhibit maximum overlay within the state space (i.e. fuzzy logic), pessimistic reasoning (i.e. worst case analysis), optimistic reasoning (i.e. best case analysis), and reasoning with assertions with absolutely no knowledge of the possible dependency among the assertions. A robust environment for expert system construction should include the two modes of inference: modus ponens and modus tollens. Modus ponens inference is based upon reasoning towards the conclusion in a statement of logical implication, whereas modus tollens inference is based upon reasoning away

  10. Exponential approximations in optimal design

    NASA Technical Reports Server (NTRS)

    Belegundu, A. D.; Rajan, S. D.; Rajgopal, J.

    1990-01-01

    One-point and two-point exponential functions have been developed and proved to be very effective approximations of structural response. The exponential has been compared to the linear, reciprocal and quadratic fit methods. Four test problems in structural analysis have been selected. The use of such approximations is attractive in structural optimization to reduce the numbers of exact analyses which involve computationally expensive finite element analysis.

  11. Approximating random quantum optimization problems

    NASA Astrophysics Data System (ADS)

    Hsu, B.; Laumann, C. R.; Läuchli, A. M.; Moessner, R.; Sondhi, S. L.

    2013-06-01

    We report a cluster of results regarding the difficulty of finding approximate ground states to typical instances of the quantum satisfiability problem k-body quantum satisfiability (k-QSAT) on large random graphs. As an approximation strategy, we optimize the solution space over “classical” product states, which in turn introduces a novel autonomous classical optimization problem, PSAT, over a space of continuous degrees of freedom rather than discrete bits. Our central results are (i) the derivation of a set of bounds and approximations in various limits of the problem, several of which we believe may be amenable to a rigorous treatment; (ii) a demonstration that an approximation based on a greedy algorithm borrowed from the study of frustrated magnetism performs well over a wide range in parameter space, and its performance reflects the structure of the solution space of random k-QSAT. Simulated annealing exhibits metastability in similar “hard” regions of parameter space; and (iii) a generalization of belief propagation algorithms introduced for classical problems to the case of continuous spins. This yields both approximate solutions, as well as insights into the free energy “landscape” of the approximation problem, including a so-called dynamical transition near the satisfiability threshold. Taken together, these results allow us to elucidate the phase diagram of random k-QSAT in a two-dimensional energy-density-clause-density space.

  12. Probing the non-native H helix translocation in apomyoglobin folding intermediates.

    PubMed

    Aoto, Phillip C; Nishimura, Chiaki; Dyson, H Jane; Wright, Peter E

    2014-06-17

    Apomyoglobin folds via sequential helical intermediates that are formed by rapid collapse of the A, B, G, and H helix regions. An equilibrium molten globule with a similar structure is formed near pH 4. Previous studies suggested that the folding intermediates are kinetically trapped states in which folding is impeded by non-native packing of the G and H helices. Fluorescence spectra of mutant proteins in which cysteine residues were introduced at several positions in the G and H helices show differential quenching of W14 fluorescence, providing direct evidence of translocation of the H helix relative to helices A and G in both the kinetic and equilibrium intermediates. Förster resonance energy transfer measurements show that a 5-({2-[(acetyl)amino]ethyl}amino)naphthalene-1-sulfonic acid acceptor coupled to K140C (helix H) is closer to Trp14 (helix A) in the equilibrium molten globule than in the native state, by a distance that is consistent with sliding of the H helix in an N-terminal direction by approximately one helical turn. Formation of an S108C-L135C disulfide prevents H helix translocation in the equilibrium molten globule by locking the G and H helices into their native register. By enforcing nativelike packing of the A, G, and H helices, the disulfide resolves local energetic frustration and facilitates transient docking of the E helix region onto the hydrophobic core but has only a small effect on the refolding rate. The apomyoglobin folding landscape is highly rugged, with several energetic bottlenecks that frustrate folding; relief of any one of the major identified bottlenecks is insufficient to speed progression to the transition state. PMID:24857522

  13. Intermediate Filaments: A Historical Perspective

    PubMed Central

    Oshima, Robert G.

    2007-01-01

    Intracellular protein filaments intermediate in size between actin microfilaments and microtubules are composed of a surprising variety of tissue specific proteins commonly interconnected with other filamentous systems for mechanical stability and decorated by a variety of proteins that provide specialized functions. The sequence conservation of the coiled-coil, alpha-helical structure responsible for polymerization into individual 10 nm filaments defines the classification of intermediate filament proteins into a large gene family. Individual filaments further assemble into bundles and branched cytoskeletons visible in the light microscope. However, it is the diversity of the variable terminal domains that likely contributes most to different functions. The search for the functions of intermediate filament proteins has led to discoveries of roles in diseases of the skin, heart, muscle, liver, brain, adipose tissues and even premature aging. The diversity of uses of intermediate filaments as structural elements and scaffolds for organizing the distribution of decorating molecules contrasts with other cytoskeletal elements. This review is an attempt to provide some recollection of how such a diverse field emerged and changed over about 30 years. PMID:17493611

  14. Intermediate Nepali Structure. Volume 1.

    ERIC Educational Resources Information Center

    Verma, M. K.; Sharma, T. N.

    This volume is made up of 20 lessons and is part of a comprehensive course in intermediate Nepali. It explains and illustrates the basic structures of Nepali grammar through lessons which include different tense forms, postpositions, conditionals, comparatives, and other structural elements. The first lesson is devoted specifically to guiding…

  15. Cestina pro Pokrocile (Intermediate Czech).

    ERIC Educational Resources Information Center

    Kabat, Grazyna; And Others

    The textbook in intermediate Czech is designed for second-year students of the language and those who already have a basic knowledge of Czech grammar and vocabulary. It is appropriate for use in a traditional college language classroom, the business community, or a government language school. It can be covered in a year-long conventional…

  16. Learning through Literature: Geography, Intermediate.

    ERIC Educational Resources Information Center

    Sterling, Mary Ellen

    This resource book provides specific strategies and activities for integrating the intermediate geography curriculum with related children's literature selections. The book includes the following sections: (1) "World Geography Overview"; (2) "Oceans"; (3) "Polar Regions"; (4) "Islands"; (5) "Rain Forests"; (6) "Mountains"; (7) "Forests"; (8)…

  17. Intermediality and the Child Performer

    ERIC Educational Resources Information Center

    Budd, Natasha

    2016-01-01

    This report details examples of praxis in the creation and presentation of "Joy Fear and Poetry": an intermedial theatre performance in which children aged 7-12 years generated aesthetic gestures using a range of new media forms. The impetus for the work's development was a desire to make an intervention into habituated patterns of…

  18. Material Voices: Intermediality and Autism

    ERIC Educational Resources Information Center

    Trimingham, Melissa; Shaughnessy, Nicola

    2016-01-01

    Autism continues to be regarded enigmatically; a community that is difficult to access due to perceived disruptions of interpersonal connectedness. Through detailed observations of two children participating in the Arts and Humanities Research Council funded project "Imagining Autism: Drama, Performance and Intermediality as Interventions for…

  19. Susu Intermediate Course. Final Report.

    ERIC Educational Resources Information Center

    Sangster, Linda W.; Faber, Emmanuel

    This intermediate text in Susu is intended to provide the student of Susu with further practice on the grammatical constructions learned in the Basic Course. (See related document AL 001 956.) It is also intended to provide the student with some practice in reading Susu, and to help him gain some appreciation of the cultural life of the Susu in…

  20. Large intermediate-depth earthquakes and the subduction process

    NASA Astrophysics Data System (ADS)

    Astiz, Luciana; Lay, Thorne; Kanamori, Hiroo

    1988-12-01

    This study provides an overview of intermediate-depth earthquake phenomena, placing emphasis on the larger, tectonically significant events, and exploring the relation of intermediate-depth earthquakes to shallower seismicity. Especially, we examine whether intermediate-depth events reflect the state of interplate coupling at subduction zones, and whether this activity exhibits temporal changes associated with the occurrence of large underthrusting earthquakes. Historic record of large intraplate earthquakes ( mB ≥ 7.0) in this century shows that the New Hebrides and Tonga subduction zones have the largest number of large intraplate events. Regions associated with bends in the subducted lithosphere also have many large events (e.g. Altiplano and New Ireland). We compiled a catalog of focal mechanisms for events that occurred between 1960 and 1984 with M > 6 and depth between 40 and 200 km. The final catalog includes 335 events with 47 new focal mechanisms, and is probably complete for earthquakes with mB ≥ 6.5. For events with M ≥ 6.5, nearly 48% of the events had no aftershocks and only 15% of the events had more than five aftershocks within one week of the mainshock. Events with more than ten aftershocks are located in regions associated with bends in the subducted slab. Focal mechanism solutions for intermediate-depth earthquakes with M > 6.8 can be grouped into four categories: (1) Normal-fault events (44%), and (2) reverse-fault events (33%), both with a strike nearly parallel to the trench axis. (3) Normal or reverse-fault events with a strike significantly oblique to the trench axis (10%), and (4) tear-faulting events (13%). The focal mechanisms of type 1 events occur mainly along strongly or moderately coupled subduction zones where a down-dip extensional stress prevails in a gently dipping plate. In contrast, along decoupled subduction zones great normal-fault earthquakes occur at shallow depths (e.g., the 1977 Sumbawa earthquake in Indonesia). Type

  1. Nanoscale insight into C-C coupling on cobalt nanoparticles.

    PubMed

    Lewis, E A; Murphy, C J; Pronschinske, A; Liriano, M L; Sykes, E C H

    2014-09-11

    The Ullmann coupling of bromobenzene to biphenyl on Co nanoparticles proceeds below room temperature via an intermediate in which phenyl groups are bound directly to metallic Co. A similar surface-bound benzyl intermediate is observed for coupling of benzylbromide to bibenzyl on Co. PMID:25051314

  2. Strong washout approximation to resonant leptogenesis

    NASA Astrophysics Data System (ADS)

    Garbrecht, Björn; Gautier, Florian; Klaric, Juraj

    2014-09-01

    We show that the effective decay asymmetry for resonant Leptogenesis in the strong washout regime with two sterile neutrinos and a single active flavour can in wide regions of parameter space be approximated by its late-time limit ɛ=Xsin(2varphi)/(X2+sin2varphi), where X=8πΔ/(|Y1|2+|Y2|2), Δ=4(M1-M2)/(M1+M2), varphi=arg(Y2/Y1), and M1,2, Y1,2 are the masses and Yukawa couplings of the sterile neutrinos. This approximation in particular extends to parametric regions where |Y1,2|2gg Δ, i.e. where the width dominates the mass splitting. We generalise the formula for the effective decay asymmetry to the case of several flavours of active leptons and demonstrate how this quantity can be used to calculate the lepton asymmetry for phenomenological scenarios that are in agreement with the observed neutrino oscillations. We establish analytic criteria for the validity of the late-time approximation for the decay asymmetry and compare these with numerical results that are obtained by solving for the mixing and the oscillations of the sterile neutrinos. For phenomenologically viable models with two sterile neutrinos, we find that the flavoured effective late-time decay asymmetry can be applied throughout parameter space.

  3. Nonlinear coupling of tearing fluctuations in the Madison Symmetric Torus

    SciTech Connect

    Sarff, J.S.; Almagri, A.F.; Cekic, M.; Den Hartog, D.J.; Fiksel, G.; Hokin, S.A.; Ji, H.; Prager, S.C.; Shen, W.; Stoneking, M.R. ); Assadi, S. ); Sidikman, K.L. )

    1992-11-01

    Three-wave, nonlinear, tearing mode coupling has been measured in the Madison Symmetric Torus (MST) reversed-field pinch (RFP) [Fusion Technol. 19, 131 (1991)] using bispectral analysis of edge magnetic fluctuations resolved in k-space. The strength of nonlinear three-wave interactions satisfying the sum rules m[sub 1] + m[sub 2] = m[sub 3] and n[sub 1] + n[sub 2] = n[sub 3] is measured by the bicoherency. In the RFP, m=l, n[approximately]2R/a (6 for MST) internally resonant modes are linearly unstable and grow to large amplitude. Large values of bicoherency occur for two m=l modes coupled to an m=2 mode and the coupling of intermediate toroidal modes, e.g., n=6 and 7 coupled to n=13. These experimental bispectral features agree with predicted bispectral features derived from MHD computation. However, in the experiment, enhanced coupling occurs in the crash'' phase of a sawtooth oscillation concomitant with a broadened mode spectrum suggesting the onset of a nonlinear cascade.

  4. Nonlinear coupling of tearing fluctuations in the Madison Symmetric Torus

    SciTech Connect

    Sarff, J.S.; Almagri, A.F.; Cekic, M.; Den Hartog, D.J.; Fiksel, G.; Hokin, S.A.; Ji, H.; Prager, S.C.; Shen, W.; Stoneking, M.R.; Assadi, S.; Sidikman, K.L.

    1992-11-01

    Three-wave, nonlinear, tearing mode coupling has been measured in the Madison Symmetric Torus (MST) reversed-field pinch (RFP) [Fusion Technol. 19, 131 (1991)] using bispectral analysis of edge magnetic fluctuations resolved in ``k-space. The strength of nonlinear three-wave interactions satisfying the sum rules m{sub 1} + m{sub 2} = m{sub 3} and n{sub 1} + n{sub 2} = n{sub 3} is measured by the bicoherency. In the RFP, m=l, n{approximately}2R/a (6 for MST) internally resonant modes are linearly unstable and grow to large amplitude. Large values of bicoherency occur for two m=l modes coupled to an m=2 mode and the coupling of intermediate toroidal modes, e.g., n=6 and 7 coupled to n=13. These experimental bispectral features agree with predicted bispectral features derived from MHD computation. However, in the experiment, enhanced coupling occurs in the ``crash`` phase of a sawtooth oscillation concomitant with a broadened mode spectrum suggesting the onset of a nonlinear cascade.

  5. Model of cosmology and particle physics at an intermediate scale

    SciTech Connect

    Bastero-Gil, M.; Di Clemente, V.; King, S. F.

    2005-05-15

    We propose a model of cosmology and particle physics in which all relevant scales arise in a natural way from an intermediate string scale. We are led to assign the string scale to the intermediate scale M{sub *}{approx}10{sup 13} GeV by four independent pieces of physics: electroweak symmetry breaking; the {mu} parameter; the axion scale; and the neutrino mass scale. The model involves hybrid inflation with the waterfall field N being responsible for generating the {mu} term, the right-handed neutrino mass scale, and the Peccei-Quinn symmetry breaking scale. The large scale structure of the Universe is generated by the lightest right-handed sneutrino playing the role of a coupled curvaton. We show that the correct curvature perturbations may be successfully generated providing the lightest right-handed neutrino is weakly coupled in the seesaw mechanism, consistent with sequential dominance.

  6. Wavelet Sparse Approximate Inverse Preconditioners

    NASA Technical Reports Server (NTRS)

    Chan, Tony F.; Tang, W.-P.; Wan, W. L.

    1996-01-01

    There is an increasing interest in using sparse approximate inverses as preconditioners for Krylov subspace iterative methods. Recent studies of Grote and Huckle and Chow and Saad also show that sparse approximate inverse preconditioner can be effective for a variety of matrices, e.g. Harwell-Boeing collections. Nonetheless a drawback is that it requires rapid decay of the inverse entries so that sparse approximate inverse is possible. However, for the class of matrices that, come from elliptic PDE problems, this assumption may not necessarily hold. Our main idea is to look for a basis, other than the standard one, such that a sparse representation of the inverse is feasible. A crucial observation is that the kind of matrices we are interested in typically have a piecewise smooth inverse. We exploit this fact, by applying wavelet techniques to construct a better sparse approximate inverse in the wavelet basis. We shall justify theoretically and numerically that our approach is effective for matrices with smooth inverse. We emphasize that in this paper we have only presented the idea of wavelet approximate inverses and demonstrated its potential but have not yet developed a highly refined and efficient algorithm.

  7. Approximate entropy of network parameters.

    PubMed

    West, James; Lacasa, Lucas; Severini, Simone; Teschendorff, Andrew

    2012-04-01

    We study the notion of approximate entropy within the framework of network theory. Approximate entropy is an uncertainty measure originally proposed in the context of dynamical systems and time series. We first define a purely structural entropy obtained by computing the approximate entropy of the so-called slide sequence. This is a surrogate of the degree sequence and it is suggested by the frequency partition of a graph. We examine this quantity for standard scale-free and Erdös-Rényi networks. By using classical results of Pincus, we show that our entropy measure often converges with network size to a certain binary Shannon entropy. As a second step, with specific attention to networks generated by dynamical processes, we investigate approximate entropy of horizontal visibility graphs. Visibility graphs allow us to naturally associate with a network the notion of temporal correlations, therefore providing the measure a dynamical garment. We show that approximate entropy distinguishes visibility graphs generated by processes with different complexity. The result probes to a greater extent these networks for the study of dynamical systems. Applications to certain biological data arising in cancer genomics are finally considered in the light of both approaches. PMID:22680542

  8. Approximate entropy of network parameters

    NASA Astrophysics Data System (ADS)

    West, James; Lacasa, Lucas; Severini, Simone; Teschendorff, Andrew

    2012-04-01

    We study the notion of approximate entropy within the framework of network theory. Approximate entropy is an uncertainty measure originally proposed in the context of dynamical systems and time series. We first define a purely structural entropy obtained by computing the approximate entropy of the so-called slide sequence. This is a surrogate of the degree sequence and it is suggested by the frequency partition of a graph. We examine this quantity for standard scale-free and Erdös-Rényi networks. By using classical results of Pincus, we show that our entropy measure often converges with network size to a certain binary Shannon entropy. As a second step, with specific attention to networks generated by dynamical processes, we investigate approximate entropy of horizontal visibility graphs. Visibility graphs allow us to naturally associate with a network the notion of temporal correlations, therefore providing the measure a dynamical garment. We show that approximate entropy distinguishes visibility graphs generated by processes with different complexity. The result probes to a greater extent these networks for the study of dynamical systems. Applications to certain biological data arising in cancer genomics are finally considered in the light of both approaches.

  9. Relativistic regular approximations revisited: An infinite-order relativistic approximation

    SciTech Connect

    Dyall, K.G.; van Lenthe, E.

    1999-07-01

    The concept of the regular approximation is presented as the neglect of the energy dependence of the exact Foldy{endash}Wouthuysen transformation of the Dirac Hamiltonian. Expansion of the normalization terms leads immediately to the zeroth-order regular approximation (ZORA) and first-order regular approximation (FORA) Hamiltonians as the zeroth- and first-order terms of the expansion. The expansion may be taken to infinite order by using an un-normalized Foldy{endash}Wouthuysen transformation, which results in the ZORA Hamiltonian and a nonunit metric. This infinite-order regular approximation, IORA, has eigenvalues which differ from the Dirac eigenvalues by order E{sup 3}/c{sup 4} for a hydrogen-like system, which is a considerable improvement over the ZORA eigenvalues, and similar to the nonvariational FORA energies. A further perturbation analysis yields a third-order correction to the IORA energies, TIORA. Results are presented for several systems including the neutral U atom. The IORA eigenvalues for all but the 1s spinor of the neutral system are superior even to the scaled ZORA energies, which are exact for the hydrogenic system. The third-order correction reduces the IORA error for the inner orbitals to a very small fraction of the Dirac eigenvalue. {copyright} {ital 1999 American Institute of Physics.}

  10. Vacancy-rearrangement theory in the first Magnus approximation

    SciTech Connect

    Becker, R.L.

    1984-01-01

    In the present paper we employ the first Magnus approximation (M1A), a unitarized Born approximation, in semiclassical collision theory. We have found previously that the M1A gives a substantial improvement over the first Born approximation (B1A) and can give a good approximation to a full coupled channels calculation of the mean L-shell vacancy probability per electron, p/sub L/, when the L-vacancies are accompanied by a K-shell vacancy (p/sub L/ is obtained experimentally from measurements of K/sub ..cap alpha../-satellite intensities). For sufficiently strong projectile-electron interactions (sufficiently large Z/sub p/ or small v) the M1A ceases to reproduce the coupled channels results, but it is accurate over a much wider range of Z/sub p/ and v than the B1A. 27 references.