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Sample records for all-electron explicitly correlated

  1. Algorithm for quantum-mechanical finite-nuclear-mass variational calculations of atoms with two p electrons using all-electron explicitly correlated Gaussian basis functions

    SciTech Connect

    Sharkey, Keeper L.; Pavanello, Michele; Bubin, Sergiy; Adamowicz, Ludwik

    2009-12-15

    A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for quantum-mechanical calculations of atoms with two p electrons or a single d electron have been derived and implemented. The Hamiltonian used in the approach was obtained by rigorously separating the center-of-mass motion and it explicitly depends on the finite mass of the nucleus. The approach was employed to perform test calculations on the isotopes of the carbon atom in their ground electronic states and to determine the finite-nuclear-mass corrections for these states.

  2. An algorithm for quantum mechanical finite-nuclear-mass variational calculations of atoms with L = 3 using all-electron explicitly correlated Gaussian basis functions.

    PubMed

    Sharkey, Keeper L; Kirnosov, Nikita; Adamowicz, Ludwik

    2013-03-14

    A new algorithm for quantum-mechanical nonrelativistic calculation of the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for atoms with an arbitrary number of s electrons and with three p electrons, or one p electron and one d electron, or one f electron is developed and implemented. In particular the implementation concerns atomic states with L = 3 and M = 0. The Hamiltonian used in the approach is obtained by rigorously separating the center-of-mass motion from the laboratory-frame all particle Hamiltonian, and thus it explicitly depends on the finite mass of the nucleus. The approach is employed to perform test calculations on the lowest (2)F state of the two main isotopes of the lithium atom, (7)Li and (6)Li. PMID:23514465

  3. Singlet-triplet energy splitting between 1D and 3D (1s2 2s nd), n = 3, 4, 5, and 6, Rydberg states of the beryllium atom (9Be) calculated with all-electron explicitly correlated Gaussian functions

    NASA Astrophysics Data System (ADS)

    Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik

    2014-11-01

    Accurate variational nonrelativistic quantum-mechanical calculations are performed for the five lowest 1D and four lowest 3D states of the 9Be isotope of the beryllium atom. All-electron explicitly correlated Gaussian (ECG) functions are used in the calculations and their nonlinear parameters are optimized with the aid of the analytical energy gradient determined with respect to these parameters. The effect of the finite nuclear mass is directly included in the Hamiltonian used in the calculations. The singlet-triplet energy gaps between the corresponding 1D and 3D states, are reported.

  4. An algorithm for nonrelativistic quantum-mechanical finite-nuclear-mass variational calculations of nitrogen atom in L = 0, M = 0 states using all-electrons explicitly correlated Gaussian basis functions.

    PubMed

    Sharkey, Keeper L; Adamowicz, Ludwik

    2014-05-01

    An algorithm for quantum-mechanical nonrelativistic variational calculations of L = 0 and M = 0 states of atoms with an arbitrary number of s electrons and with three p electrons have been implemented and tested in the calculations of the ground (4)S state of the nitrogen atom. The spatial part of the wave function is expanded in terms of all-electrons explicitly correlated Gaussian functions with the appropriate pre-exponential Cartesian angular factors for states with the L = 0 and M = 0 symmetry. The algorithm includes formulas for calculating the Hamiltonian and overlap matrix elements, as well as formulas for calculating the analytic energy gradient determined with respect to the Gaussian exponential parameters. The gradient is used in the variational optimization of these parameters. The Hamiltonian used in the approach is obtained by rigorously separating the center-of-mass motion from the laboratory-frame all-particle Hamiltonian, and thus it explicitly depends on the finite mass of the nucleus. With that, the mass effect on the total ground-state energy is determined. PMID:24811630

  5. Precise all-electron dynamical response functions: Application to COHSEX and the RPA correlation energy

    NASA Astrophysics Data System (ADS)

    Betzinger, Markus; Friedrich, Christoph; Görling, Andreas; Blügel, Stefan

    2015-12-01

    We present a methodology to calculate frequency and momentum dependent all-electron response functions determined within Kohn-Sham density functional theory. It overcomes the main obstacle in calculating response functions in practice, which is the slow convergence with respect to the number of unoccupied states and the basis-set size. In this approach, the usual sum-over-states expression of perturbation theory is complemented by the response of the orbital basis functions, explicitly constructed by radial integrations of frequency-dependent Sternheimer equations. To an essential extent an infinite number of unoccupied states are included in this way. Furthermore, the response of the core electrons is treated virtually exactly, which is out of reach otherwise. The method is an extension of the recently introduced incomplete-basis-set correction (IBC) [Betzinger et al., Phys. Rev. B 85, 245124 (2012), 10.1103/PhysRevB.85.245124; Phys. Rev. B 88, 075130 (2013), 10.1103/PhysRevB.88.075130] to the frequency and momentum domain. We have implemented the generalized IBC within the all-electron full-potential linearized augmented-plane-wave method and demonstrate for rocksalt BaO the improved convergence of the dynamical Kohn-Sham polarizability. We apply this technique to compute (a) quasiparticle energies employing the COHSEX approximation for the self-energy of many-body perturbation theory and (b) all-electron RPA correlation energies. It is shown that the favorable convergence of the polarizability is passed over to the COHSEX and RPA calculation.

  6. Multireference explicitly correlated F12 theories

    NASA Astrophysics Data System (ADS)

    Shiozaki, Toru; Werner, Hans-Joachim

    2013-03-01

    We review our recent developments in multireference explicitly correlated F12 theories (explicitly correlated internally contracted multireference perturbation and multireference configuration interaction theories) that achieve near-basis-set-limit accuracy of the underlying multireference electron correlation methods with basis sets of medium size. The applicability of the multireference F12 theories is the same as that of their non-F12 counterpart, and therefore it is a computational tool with predictive accuracy for complicated electronic structures with strong correlation. A comparison with the earlier developments by others is also discussed.

  7. Matrix elements of explicitly correlated Gaussian basis functions with arbitrary angular momentum

    NASA Astrophysics Data System (ADS)

    Joyce, Tennesse; Varga, Kálmán

    2016-05-01

    A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for quantum-mechanical calculations of atoms with arbitrary angular momentum is presented. The calculations are checked on several excited states of three and four electron systems. The presented formalism can be used as unified framework for high accuracy calculations of properties of small atoms and molecules.

  8. Explicitly correlated wave functions for atoms and singly charged ions from Li through Sr: Variational and Diffusion Monte Carlo results

    NASA Astrophysics Data System (ADS)

    Buendía, E.; Gálvez, F. J.; Maldonado, P.; Sarsa, A.

    2014-11-01

    Total energies calculated from explicitly correlated wave functions for the ground state of the atoms Li to Sr and their singly charged anions and cations are obtained. Accurate all electron, non-relativistic Variational and Diffusion Monte Carlo energies are reported. The quality of the results, when comparing with exact estimations and experimental electron affinities and ionization potential is similar for all of the atoms studied. The parameterization of the explicitly correlated wave functions for all of the atomic systems studied is provided.

  9. An Explicitly Correlated Wavelet Method for the Electronic Schroedinger Equation

    SciTech Connect

    Bachmayr, Markus

    2010-09-30

    A discretization for an explicitly correlated formulation of the electronic Schroedinger equation based on hyperbolic wavelets and exponential sum approximations of potentials is described, covering mathematical results as well as algorithmic realization, and discussing in particular the potential of methods of this type for parallel computing.

  10. Prediction of (1)P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians.

    PubMed

    Bubin, Sergiy; Adamowicz, Ludwik

    2014-01-14

    Benchmark variational calculations are performed for the seven lowest 1s(2)2s np ((1)P), n = 2...8, states of the beryllium atom. The calculations explicitly include the effect of finite mass of (9)Be nucleus and account perturbatively for the mass-velocity, Darwin, and spin-spin relativistic corrections. The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions. Basis sets of up to 12,500 optimized Gaussians are used. The maximum discrepancy between the calculated nonrelativistic and experimental energies of 1s(2)2s np ((1)P) →1s(2)2s(2) ((1)S) transition is about 12 cm(-1). The inclusion of the relativistic corrections reduces the discrepancy to bellow 0.8 cm(-1). PMID:24437871

  11. Explicitly correlated wave function for a boron atom

    NASA Astrophysics Data System (ADS)

    Puchalski, Mariusz; Komasa, Jacek; Pachucki, Krzysztof

    2015-12-01

    We present results of high-precision calculations for a boron atom's properties using wave functions expanded in the explicitly correlated Gaussian basis. We demonstrate that the well-optimized 8192 basis functions enable a determination of energy levels, ionization potential, and fine and hyperfine splittings in atomic transitions with nearly parts per million precision. The results open a window to a spectroscopic determination of nuclear properties of boron including the charge radius of the proton halo in the 8B nucleus.

  12. Explicitly correlated multireference configuration interaction: MRCI-F12

    NASA Astrophysics Data System (ADS)

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

    2011-01-01

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

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

    PubMed

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

    2011-01-21

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

  14. Explicitly-correlated Gaussian geminals in electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Szalewicz, Krzysztof; Jeziorski, Bogumił

    2010-11-01

    Explicitly correlated functions have been used since 1929, but initially only for two-electron systems. In 1960, Boys and Singer showed that if the correlating factor is of Gaussian form, many-electron integrals can be computed for general molecules. The capability of explicitly correlated Gaussian (ECG) functions to accurately describe many-electron atoms and molecules was demonstrated only in the early 1980s when Monkhorst, Zabolitzky and the present authors cast the many-body perturbation theory (MBPT) and coupled cluster (CC) equations as a system of integro-differential equations and developed techniques of solving these equations with two-electron ECG functions (Gaussian-type geminals, GTG). This work brought a new accuracy standard to MBPT/CC calculations. In 1985, Kutzelnigg suggested that the linear r 12 correlating factor can also be employed if n-electron integrals, n > 2, are factorised with the resolution of identity. Later, this factor was replaced by more general functions f (r 12), most often by ? , usually represented as linear combinations of Gaussian functions which makes the resulting approach (called F12) a special case of the original GTG expansion. The current state-of-art is that, for few-electron molecules, ECGs provide more accurate results than any other basis available, but for larger systems the F12 approach is the method of choice, giving significant improvements over orbital calculations.

  15. Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach

    SciTech Connect

    Sirjoosingh, Andrew; Pak, Michael V.; Brorsen, Kurt R.; Hammes-Schiffer, Sharon

    2015-06-07

    The nuclear-electronic orbital (NEO) approach treats select nuclei quantum mechanically on the same level as the electrons and includes nonadiabatic effects between the electrons and the quantum nuclei. The practical implementation of this approach is challenging due to the significance of electron-nucleus dynamical correlation. Herein, we present a general extension of the previously developed reduced NEO explicitly correlated Hartree-Fock (RXCHF) approach, in which only select electronic orbitals are explicitly correlated to each quantum nuclear orbital via Gaussian-type geminal functions. Approximations of the electronic exchange between the geminal-coupled electronic orbitals and the other electronic orbitals are also explored. This general approach enables computationally tractable yet accurate calculations on molecular systems with quantum protons. The RXCHF method is applied to the hydrogen cyanide (HCN) and FHF{sup −} systems, where the proton and all electrons are treated quantum mechanically. For the HCN system, only the two electronic orbitals associated with the CH covalent bond are geminal-coupled to the proton orbital. For the FHF{sup −} system, only the four electronic orbitals associated with the two FH covalent bonds are geminal-coupled to the proton orbital. For both systems, the RXCHF method produces qualitatively accurate nuclear densities, in contrast to mean field-based NEO approaches. The development and implementation of the RXCHF method provide the framework to perform calculations on systems such as proton-coupled electron transfer reactions, where electron-proton nonadiabatic effects are important.

  16. Explicitly correlated ring-coupled-cluster-doubles theory

    NASA Astrophysics Data System (ADS)

    Hehn, Anna-Sophia; Tew, David P.; Klopper, Wim

    2015-05-01

    The connection between the random-phase approximation and the ring-coupled-cluster-doubles method bridges the gap between density-functional and wave-function theories and the importance of the random-phase approximation lies in both its broad applicability and this linking role in electronic-structure theory. In this contribution, we present an explicitly correlated approach to the random-phase approximation, based on the direct ring-coupled-cluster-doubles ansatz, which overcomes the problem of slow basis-set convergence, inherent to the random-phase approximation. Benchmark results for a test set of 106 molecules and a selection of 10 organic complexes from the S22 test set demonstrate that convergence to within 99% of the basis-set limit is reached for triple-zeta basis sets for atomisation energies, while quadruple-zeta basis sets are required for interaction energies. Corrections due to single excitations into the complementary auxiliary space reduce the basis-set incompleteness error by one order of magnitude, while contributions due to the coupling of conventional and geminal amplitudes are in general negligible. We find that a non-iterative explicitly correlated correction to first order in perturbation theory exhibits the best ratio of accuracy to computational cost.

  17. Explicitly correlated ring-coupled-cluster-doubles theory.

    PubMed

    Hehn, Anna-Sophia; Tew, David P; Klopper, Wim

    2015-05-21

    The connection between the random-phase approximation and the ring-coupled-cluster-doubles method bridges the gap between density-functional and wave-function theories and the importance of the random-phase approximation lies in both its broad applicability and this linking role in electronic-structure theory. In this contribution, we present an explicitly correlated approach to the random-phase approximation, based on the direct ring-coupled-cluster-doubles ansatz, which overcomes the problem of slow basis-set convergence, inherent to the random-phase approximation. Benchmark results for a test set of 106 molecules and a selection of 10 organic complexes from the S22 test set demonstrate that convergence to within 99% of the basis-set limit is reached for triple-zeta basis sets for atomisation energies, while quadruple-zeta basis sets are required for interaction energies. Corrections due to single excitations into the complementary auxiliary space reduce the basis-set incompleteness error by one order of magnitude, while contributions due to the coupling of conventional and geminal amplitudes are in general negligible. We find that a non-iterative explicitly correlated correction to first order in perturbation theory exhibits the best ratio of accuracy to computational cost. PMID:26001446

  18. Explicitly correlated ring-coupled-cluster-doubles theory

    SciTech Connect

    Hehn, Anna-Sophia; Klopper, Wim; Tew, David P.

    2015-05-21

    The connection between the random-phase approximation and the ring-coupled-cluster-doubles method bridges the gap between density-functional and wave-function theories and the importance of the random-phase approximation lies in both its broad applicability and this linking role in electronic-structure theory. In this contribution, we present an explicitly correlated approach to the random-phase approximation, based on the direct ring-coupled-cluster-doubles ansatz, which overcomes the problem of slow basis-set convergence, inherent to the random-phase approximation. Benchmark results for a test set of 106 molecules and a selection of 10 organic complexes from the S22 test set demonstrate that convergence to within 99% of the basis-set limit is reached for triple-zeta basis sets for atomisation energies, while quadruple-zeta basis sets are required for interaction energies. Corrections due to single excitations into the complementary auxiliary space reduce the basis-set incompleteness error by one order of magnitude, while contributions due to the coupling of conventional and geminal amplitudes are in general negligible. We find that a non-iterative explicitly correlated correction to first order in perturbation theory exhibits the best ratio of accuracy to computational cost.

  19. Universal perturbative explicitly correlated basis set incompleteness correction

    NASA Astrophysics Data System (ADS)

    Torheyden, Martin; Valeev, Edward F.

    2009-11-01

    Basis set incompleteness error for an arbitrary approximate electronic wave function is robustly reduced using a second-order perturbative correction into a basis of explicitly correlated, internally contracted geminal functions. The Hylleraas functional for the second-order energy correction is evaluated algebraically involving at most a four-electron reduced density matrix and four-electron integrals. By using the R12 technology in combination with screening approximations such a correction only requires a two-electron reduced density matrix and two-electron integrals. Preliminary investigations of potential energy surfaces of hydrogen fluoride and nitrogen molecules at the multireference configuration interaction singles and doubles indicate that with the perturbative correction only an aug-cc-pVDZ basis is necessary to compute correlation energies of an aug-cc-pVQZ quality, or better. The proposed correction, dubbed [2]R12, can in principle be combined with any single reference and multireference method in use today.

  20. Accurate potential energy curve of the LiH+ molecule calculated with explicitly correlated Gaussian functions.

    PubMed

    Tung, Wei-Cheng; Adamowicz, Ludwik

    2014-03-28

    Very accurate calculations of the ground-state potential energy curve (PEC) of the LiH(+) ion performed with all-electron explicitly correlated Gaussian functions with shifted centers are presented. The variational method is employed. The calculations involve optimization of nonlinear exponential parameters of the Gaussians performed with the aid of the analytical first derivatives of the energy determined with respect to the parameters. The diagonal adiabatic correction is also calculated for each PEC point. The PEC is then used to calculate the vibrational energies of the system. In that calculation, the non-adiabatic effects are accounted for by using an effective vibrational mass obtained by the minimization of the difference between the vibrational energies obtained from the calculations where the Born-Oppenheimer approximation was not assumed and the results of the present calculations. PMID:24697449

  1. Accurate potential energy curve of the LiH+ molecule calculated with explicitly correlated Gaussian functions

    NASA Astrophysics Data System (ADS)

    Tung, Wei-Cheng; Adamowicz, Ludwik

    2014-03-01

    Very accurate calculations of the ground-state potential energy curve (PEC) of the LiH+ ion performed with all-electron explicitly correlated Gaussian functions with shifted centers are presented. The variational method is employed. The calculations involve optimization of nonlinear exponential parameters of the Gaussians performed with the aid of the analytical first derivatives of the energy determined with respect to the parameters. The diagonal adiabatic correction is also calculated for each PEC point. The PEC is then used to calculate the vibrational energies of the system. In that calculation, the non-adiabatic effects are accounted for by using an effective vibrational mass obtained by the minimization of the difference between the vibrational energies obtained from the calculations where the Born-Oppenheimer approximation was not assumed and the results of the present calculations.

  2. Relativistic explicit correlation: coalescence conditions and practical suggestions.

    PubMed

    Li, Zhendong; Shao, Sihong; Liu, Wenjian

    2012-04-14

    To set up the general framework for relativistic explicitly correlated wave function methods, the electron-electron coalescence conditions are derived for the wave functions of the Dirac-Coulomb (DC), Dirac-Coulomb-Gaunt (DCG), Dirac-Coulomb-Breit (DCB), modified Dirac-Coulomb (MDC), and zeroth-order regularly approximated (ZORA) Hamiltonians. The manipulations make full use of the internal symmetries of the reduced two-electron Hamiltonians such that the asymptotic behaviors of the wave functions emerge naturally. The results show that, at the coalescence point of two electrons, the wave functions of the DCG Hamiltonian are regular, while those of the DC and DCB Hamiltonians have weak singularities of the type r(12)(ν) with ν being negative and of O(α(2)). The behaviors of the MDC wave functions are related to the original ones in a simple manner, while the spin-free counterparts are somewhat different due to the complicated electron-electron interaction. The behaviors of the ZORA wave functions depend on the chosen potential in the kinetic energy operator. In the case of the nuclear attraction, the behaviors of the ZORA wave functions are very similar to those of the nonrelativistic ones, just with an additional correction of O(α(2)) to the nonrelativistic cusp condition. However, if the Coulomb interaction is also included, the ZORA wave functions become close to the large-large components of the DC wave functions. Note that such asymptotic expansions of the relativistic wave functions are only valid within an extremely small convergence radius R(c) of O(α(2)). Beyond this radius, the behaviors of the relativistic wave functions are still dominated by the nonrelativistic limit, as can be seen in terms of direct perturbation theory (DPT) of relativity. However, as the two limits α → 0 and r(12) → 0 do not commute, DPT is doomed to fail due to incorrect descriptions of the small-small component Ψ(SS) of the DC wave function for r(12) < R(c). Another

  3. Neural correlates of conceptual implicit memory and their contamination of putative neural correlates of explicit memory.

    PubMed

    Voss, Joel L; Paller, Ken A

    2007-04-01

    During episodic recognition tests, meaningful stimuli such as words can engender both conscious retrieval (explicit memory) and facilitated access to meaning that is distinct from the awareness of remembering (conceptual implicit memory). Neuroimaging investigations of one type of memory are frequently subject to the confounding influence of the other type of memory, thus posing a serious impediment to theoretical advances in this area. We used minimalist visual shapes (squiggles) to attempt to overcome this problem. Subjective ratings of squiggle meaningfulness varied idiosyncratically, and behavioral indications of conceptual implicit memory were evident only for stimuli given higher ratings. These effects did not result from perceptual-based fluency or from explicit remembering. Distinct event-related brain potentials were associated with conceptual implicit memory and with explicit memory by virtue of contrasts based on meaningfulness ratings and memory judgments, respectively. Frontal potentials from 300 to 500 msec after the onset of repeated squiggles varied systematically with perceived meaningfulness. Explicit memory was held constant in this contrast, so these potentials were taken as neural correlates of conceptual implicit memory. Such potentials can contaminate putative neural correlates of explicit memory, in that they are frequently attributed to the expression of explicit memory known as familiarity. These findings provide the first neural dissociation of these two memory phenomena during recognition testing and underscore the necessity of taking both types of memory into account in order to obtain valid neural correlates of specific memory functions. PMID:17412965

  4. Explicitly correlated coupled-cluster theory with Brueckner orbitals.

    PubMed

    Tew, David P

    2016-08-21

    Brueckner orbitals are the optimal orbitals for use in F12 explicitly correlated coupled-cluster (CC) treatments. A novel approach, Brueckner coupled-cluster doubles with perturbative triples BCCD(T)(F12*) is presented that avoids the expensive re-evaluation of F12 integrals throughout the orbital optimisation and includes a newly derived basis set correction to the Brueckner reference energy. The generalisation of F12 theory to arbitrary non-Hartree-Fock references and to Fock operators that include scalar relativistic effects is also presented. The performance of the new Brueckner F12 method is assessed for a test set of 50 open- and closed-shell reactions and for the ionisation potentials and electron affinities (EAs) of the first-row transition metal atoms. Benchmark basis set limit coupled-cluster singles, doubles and perturbative triples (CCSD(T)) and BCCD(T) values are reported for all energies in the test sets. BCCD(T)(F12*) performs systematically better than CCSD(T)(F12*) for electron affinities where orbital relaxation effects are significant. PMID:27544083

  5. All-electron LCAO calculations of the LiF crystal phonon spectrum: Influence of the basis set, the exchange-correlation functional, and the supercell size.

    PubMed

    Evarestov, R A; Losev, M V

    2009-12-01

    For the first time the convergence of the phonon frequencies and dispersion curves in terms of the supercell size is studied in ab initio frozen phonon calculations on LiF crystal. Helmann-Feynman forces over atomic displacements are found in all-electron calculations with the localized atomic functions (LCAO) basis using CRYSTAL06 program. The Parlinski-Li-Kawazoe method and FROPHO program are used to calculate the dynamical matrix and phonon frequencies of the supercells. For fcc lattice, it is demonstrated that use of the full supercell space group (including the supercell inner translations) enables to reduce essentially the number of the displacements under consideration. For Hartree-Fock (HF), PBE and hybrid PBE0, B3LYP, and B3PW exchange-correlation functionals the atomic basis set optimization is performed. The supercells up to 216 atoms (3 x 3 x 3 conventional unit cells) are considered. The phonon frequencies using the supercells of different size and shape are compared. For the commensurate with supercell k-points the best agreement of the theoretical results with the experimental data is found for B3PW exchange-correlation functional calculations with the optimized basis set. The phonon frequencies at the most non-commensurate k-points converged for the supercell consisting of 4 x 4 x 4 primitive cells and ensures the accuracy 1-2% in the thermodynamic properties calculated (the Helmholtz free energy, entropy, and heat capacity at the room temperature). PMID:19382176

  6. Prediction of {sup 1}P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians

    SciTech Connect

    Bubin, Sergiy; Adamowicz, Ludwik

    2014-01-14

    Benchmark variational calculations are performed for the seven lowest 1s{sup 2}2s np ({sup 1}P), n = 2…8, states of the beryllium atom. The calculations explicitly include the effect of finite mass of {sup 9}Be nucleus and account perturbatively for the mass-velocity, Darwin, and spin-spin relativistic corrections. The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions. Basis sets of up to 12 500 optimized Gaussians are used. The maximum discrepancy between the calculated nonrelativistic and experimental energies of 1s{sup 2}2s np ({sup 1}P) →1s{sup 2}2s{sup 2} ({sup 1}S) transition is about 12 cm{sup −1}. The inclusion of the relativistic corrections reduces the discrepancy to bellow 0.8 cm{sup −1}.

  7. Relativistic and correlated all-electron calculations on the ground and excited states of AgH and AuH

    NASA Astrophysics Data System (ADS)

    Witek, Henryk A.; Nakijima, Takahito; Hirao, Kimihiko

    2000-11-01

    We report relativistic all-electron multireference based perturbation calculations on the low-lying excited states of gold and silver hydrides. For AuH, we consider all molecular states dissociating to the Au(2S)+H(2S) and Au(2D)+H(2S) atomic limits, and for AgH, the states corresponding to the Ag(2S)+H(2S), Ag(2P)+H(2S), and Ag(2D)+H(2S) dissociation channels. Spin-free relativistic effects and the correlation effects are treated on the same footing through the relativistic scheme of eliminating small components (RESC). Spin-orbit effects are included perturbatively. The calculated potential energy curves for AgH are the first reported in the literature. The computed spectroscopic properties agree well with experimental findings; however, the assignment of states does not correspond to our calculations. Therefore, we give a reinterpretation of the experimentally observed C 1Π, a 3Π, B 1Σ+, b(3Δ1)1, D 1Π, c13Π1, and c0(3Π0) states. A labeling suggested by us is a1, C0+, b0-, c2, B3Π0+, d3Π1, e1, f1 and g1, respectively. The spin-orbit states corresponding to Ag(2D)+H(2S) have not well defined the Λ and S quantum numbers, and therefore, they probably correspond to Hund's coupling case c. For AuH, we present a comparison of the calculated potential energy curves and spectroscopic parameters with the previous configuration interaction study and the experiment.

  8. Equations of explicitly-correlated coupled-cluster methods.

    PubMed

    Shiozaki, Toru; Kamiya, Muneaki; Hirata, So; Valeev, Edward F

    2008-06-21

    The tensor contraction expressions defining a variety of high-rank coupled-cluster energies and wave functions that include the interelectronic distances (r(12)) explicitly (CC-R12) have been derived with the aid of a newly-developed computerized symbolic algebra smith. Efficient computational sequences to perform these tensor contractions have also been suggested, defining intermediate tensors-some reusable-as a sum of binary tensor contractions. smith can elucidate the index permutation symmetry of intermediate tensors that arise from a Slater-determinant expectation value of any number of excitation, deexcitation and other general second-quantized operators. smith also automates additional algebraic transformation steps specific to R12 methods, i.e. the identification and isolation of the special intermediates that need to be evaluated analytically and the resolution-of-the-identity insertion to facilitate high-dimensional molecular integral computation. The tensor contraction expressions defining the CC-R12 methods including through the connected quadruple excitation operator (CCSDTQ-R12) have been documented and efficient computational sequences have been suggested not just for the ground state but also for excited states via the equation-of-motion formalism (EOM-CC-R12) and for the so-called Lambda equation (Lambda-CC-R12) of the CC analytical gradient theory. Additional equations (the geminal amplitude equation) arise in CC-R12 that need to be solved to determine the coefficients multiplying the r(12)-dependent factors. The operation cost of solving the geminal amplitude equations of rank-k CC-R12 and EOM-CC-R12 (right-hand side) scales as O(n(6)) (k = 2) or O(n(7)) (k > or = 3) with the number of orbitals n and is surpassed by the cost of solving the usual amplitude equations O(n(2k+2)). While the complexity of the geminal amplitude equations of Lambda- and EOM-CC-R12 (left-hand side) nominally scales as O(n(2k+2)), it is less than that of the other O(n(2k

  9. Accurate potential energy curve of the LiH{sup +} molecule calculated with explicitly correlated Gaussian functions

    SciTech Connect

    Tung, Wei-Cheng; Adamowicz, Ludwik

    2014-03-28

    Very accurate calculations of the ground-state potential energy curve (PEC) of the LiH{sup +} ion performed with all-electron explicitly correlated Gaussian functions with shifted centers are presented. The variational method is employed. The calculations involve optimization of nonlinear exponential parameters of the Gaussians performed with the aid of the analytical first derivatives of the energy determined with respect to the parameters. The diagonal adiabatic correction is also calculated for each PEC point. The PEC is then used to calculate the vibrational energies of the system. In that calculation, the non-adiabatic effects are accounted for by using an effective vibrational mass obtained by the minimization of the difference between the vibrational energies obtained from the calculations where the Born-Oppenheimer approximation was not assumed and the results of the present calculations.

  10. Neural correlates of explicit social judgments on vocal stimuli.

    PubMed

    Hensel, Lukas; Bzdok, Danilo; Müller, Veronika I; Zilles, Karl; Eickhoff, Simon B

    2015-05-01

    Functional neuroimaging research on the neural basis of social evaluation has traditionally focused on face perception paradigms. Thus, little is known about the neurobiology of social evaluation processes based on auditory cues, such as voices. To investigate the top-down effects of social trait judgments on voices, hemodynamic responses of 44 healthy participants were measured during social trait (trustworthiness [TR] and attractiveness [AT]), emotional (happiness, HA), and cognitive (age, AG) voice judgments. Relative to HA and AG judgments, TR and AT judgments both engaged the bilateral inferior parietal cortex (IPC; area PGa) and the dorsomedial prefrontal cortex (dmPFC) extending into the perigenual anterior cingulate cortex. This dmPFC activation overlapped with previously reported areas specifically involved in social judgments on 'faces.' Moreover, social trait judgments were expected to share neural correlates with emotional HA and cognitive AG judgments. Comparison of effects pertaining to social, social-emotional, and social-cognitive appraisal processes revealed a dissociation of the left IPC into 3 functional subregions assigned to distinct cytoarchitectonic subdivisions. In total, the dmPFC is proposed to assume a central role in social attribution processes across sensory qualities. In social judgments on voices, IPC activity shifts from rostral processing of more emotional judgment facets to caudal processing of more cognitive judgment facets. PMID:24243619

  11. A FORTRAN Program for Correcting Correlation Coefficients for Restriction in Range for Explicit or Implicit Restriction.

    ERIC Educational Resources Information Center

    Lewis, Mary A.; Boone, James O.

    1979-01-01

    Restriction in range is a measurement problem frequently encountered in research studies that utilize correlation coefficients. A FORTRAN program is described that can compute the estimated unrestricted correlation coefficient in either the explicit or implicit case. The user selects the appropriate formula to be employed from five that are…

  12. Calculation of the two-electron Darwin term using explicitly correlated wave functions

    NASA Astrophysics Data System (ADS)

    Middendorf, Nils; Höfener, Sebastian; Klopper, Wim; Helgaker, Trygve

    2012-06-01

    This article is concerned with the calculation of the two-electron Darwin term (D2). At the level of explicitly correlated second-order perturbation theory (MP2-F12), the D2 term is obtained as an analytic energy derivative; at the level of explicitly correlated coupled-cluster theory, it is obtained from finite differences. To avoid the calculation of four-center integrals, a density-fitting approximation is applied to the D2 two-electron integrals without loss of accuracy, even though the absolute value of the D2 term is typically about 0.1 mEh. Explicitly correlated methods provide a qualitatively correct description of the short-range region around the Coulomb hole, even for small orbital basis sets. Therefore, explicitly correlated wave functions remedy the otherwise extremely slow convergence of the D2 contribution with respect to the basis-set size, yielding more accurate results than those obtained by two-point basis-set extrapolation. Moreover, we show that the interference correction of Petersson's complete-basis-set model chemistry can be used to compute a D2 basis-set correction at the MP2-F12 level to improve standard coupled-cluster singles-and-doubles results.

  13. Neural Correlates of Conceptual Implicit Memory and Their Contamination of Putative Neural Correlates of Explicit Memory

    ERIC Educational Resources Information Center

    Voss, Joel L.; Paller, Ken A.

    2007-01-01

    During episodic recognition tests, meaningful stimuli such as words can engender both conscious retrieval (explicit memory) and facilitated access to meaning that is distinct from the awareness of remembering (conceptual implicit memory). Neuroimaging investigations of one type of memory are frequently subject to the confounding influence of the…

  14. Implicit and explicit illusory correlation as a function of political ideology.

    PubMed

    Carraro, Luciana; Negri, Paolo; Castelli, Luigi; Pastore, Massimiliano

    2014-01-01

    Research has demonstrated that people who embrace different ideological orientations often show differences at the level of basic cognitive processes. For instance, conservatives (vs. liberals) display an automatic selective attention for negative (vs. positive) stimuli, and tend to more easily form illusory correlations between negative information and minority groups. In the present work, we further explored this latter effect by examining whether it only involves the formation of explicit attitudes or it extends to implicit attitudes. To this end, following the typical illusory correlation paradigm, participants were presented with members of two numerically different groups (majority and minority) each performing either a positive or negative behaviour. Negative behaviors were relatively infrequent, and the proportion of positive and negative behaviors within each group was the same. Next, explicit and implicit (i.e., IAT-measured) attitudes were assessed. Results showed that conservatives (vs. liberals) displayed stronger explicit as well as implicit illusory correlations effects, forming more negative attitudes toward the minority (vs. majority) group at both the explicit and implicit level. PMID:24820311

  15. Implicit and Explicit Illusory Correlation as a Function of Political Ideology

    PubMed Central

    Carraro, Luciana; Negri, Paolo; Castelli, Luigi; Pastore, Massimiliano

    2014-01-01

    Research has demonstrated that people who embrace different ideological orientations often show differences at the level of basic cognitive processes. For instance, conservatives (vs. liberals) display an automatic selective attention for negative (vs. positive) stimuli, and tend to more easily form illusory correlations between negative information and minority groups. In the present work, we further explored this latter effect by examining whether it only involves the formation of explicit attitudes or it extends to implicit attitudes. To this end, following the typical illusory correlation paradigm, participants were presented with members of two numerically different groups (majority and minority) each performing either a positive or negative behaviour. Negative behaviors were relatively infrequent, and the proportion of positive and negative behaviors within each group was the same. Next, explicit and implicit (i.e., IAT-measured) attitudes were assessed. Results showed that conservatives (vs. liberals) displayed stronger explicit as well as implicit illusory correlations effects, forming more negative attitudes toward the minority (vs. majority) group at both the explicit and implicit level. PMID:24820311

  16. Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules.

    PubMed

    Adler, Thomas B; Werner, Hans-Joachim; Manby, Frederick R

    2009-02-01

    A local explicitly correlated LMP2-F12 method is described that can be applied to large molecules. The steep scaling of computer time with molecular size is reduced by the use of local approximations, the scaling with respect to the basis set size per atom is improved by density fitting, and the slow convergence of the correlation energy with orbital basis size is much accelerated by the introduction of terms into the wave function that explicitly depend on the interelectronic distance. The local approximations lead to almost linear scaling of the computational effort with molecular size without much affecting the accuracy. At the same time, the domain error of conventional LMP2 is removed in LMP2-F12. LMP2-F12 calculations on molecules of chemical interest involving up to 80 atoms, 200 correlated electrons, and 2600 contracted Gaussian-type orbitals, as well as several reactions of large biochemical molecules are reported. PMID:19206957

  17. Multi-configurational explicitly correlated wave functions for the study of confined many electron atoms

    NASA Astrophysics Data System (ADS)

    Sarsa, A.; Buendía, E.; Gálvez, F. J.

    2016-07-01

    Explicitly correlated wave functions to study confined atoms under impenetrable spherical walls have been obtained. Configuration mixing and a correlation factor are included in the variational ansatz. The behaviors of the ground state and some low-lying excited states of He, Be, B and C atoms with the confinement size are analyzed. Level crossing with confinement is found for some cases. This effect is analyzed in terms of the single particle energy of the occupied orbitals. The multi-configuration parameterized optimized effective potential method is employed with a cut-off factor to account for Dirichlet boundary conditions. The variational Monte Carlo method is used to deal with explicitly correlated wave functions.

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

    PubMed

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

    2016-08-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

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

  20. Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor.

    PubMed

    Manby, Frederick R; Werner, Hans-Joachim; Adler, Thomas B; May, Andrew J

    2006-03-01

    The recently introduced MP2-R122*A(loc) and LMP2-R122*A(loc) methods are modified to use a short-range correlation factor expanded as a fixed linear combination of Gaussian geminals. Density fitting is used to reduce the effort for integral evaluation, and local approximations are introduced to improve the scaling of the computational resources with molecular size. The MP2-F122*A(loc) correlation energies converge very rapidly with respect to the atomic orbital basis set size. Already with the aug-cc-pVTZ basis the correlation energies computed for a set of 21 small molecules are found to be within 0.5% of the MP2 basis set limit. Furthermore the short-range correlation factor leads to an improved convergence of the resolution of the identity, and eliminates problems with long-range errors in density fitting caused by the linear r12 factor. The DF-LMP2-F122*A(loc) method is applied to compute second-order correlation energies for molecules with up to 49 atoms and more than 1600 basis functions. PMID:16526841

  1. Communication: Explicitly correlated four-component relativistic second-order Møller-Plesset perturbation theory.

    PubMed

    Ten-no, Seiichiro; Yamaki, Daisuke

    2012-10-01

    We propose explicitly correlated Ansatz for four-component relativistic methods within the framework of the no-pair approximation. Kinetically balanced geminal basis is derived to satisfy the cusp conditions in the non-relativistic limit based on the Lévy-Leblend-like equation. Relativistic variants of strong-orthogonality projection operator (Ansätze 2α and 2β) suitable for practical calculations are introduced by exploiting the orthogonal complement of the large-component basis. A pilot implementation is performed for the second order Møller-Plesset perturbation theory. PMID:23039576

  2. Age-Related Declines in Visuospatial Working Memory Correlate With Deficits in Explicit Motor Sequence Learning

    PubMed Central

    Bo, J.; Borza, V.

    2009-01-01

    Numerous studies have shown that older adults exhibit deficits in motor sequence learning, but the mechanisms underlying this effect remain unclear. Our recent work has shown that visuospatial working-memory capacity predicts the rate of motor sequence learning and the length of motor chunks formed during explicit sequence learning in young adults. In the current study, we evaluate whether age-related deficits in working memory explain the reduced rate of motor sequence learning in older adults. We found that older adults exhibited a correlation between visuospatial working-memory capacity and motor sequence chunk length, as we observed previously in young adults. In addition, older adults exhibited an overall reduction in both working-memory capacity and motor chunk length compared with that of young adults. However, individual variations in visuospatial working-memory capacity did not correlate with the rate of learning in older adults. These results indicate that working memory declines with age at least partially explain age-related differences in explicit motor sequence learning. PMID:19726728

  3. Age-related declines in visuospatial working memory correlate with deficits in explicit motor sequence learning.

    PubMed

    Bo, J; Borza, V; Seidler, R D

    2009-11-01

    Numerous studies have shown that older adults exhibit deficits in motor sequence learning, but the mechanisms underlying this effect remain unclear. Our recent work has shown that visuospatial working-memory capacity predicts the rate of motor sequence learning and the length of motor chunks formed during explicit sequence learning in young adults. In the current study, we evaluate whether age-related deficits in working memory explain the reduced rate of motor sequence learning in older adults. We found that older adults exhibited a correlation between visuospatial working-memory capacity and motor sequence chunk length, as we observed previously in young adults. In addition, older adults exhibited an overall reduction in both working-memory capacity and motor chunk length compared with that of young adults. However, individual variations in visuospatial working-memory capacity did not correlate with the rate of learning in older adults. These results indicate that working memory declines with age at least partially explain age-related differences in explicit motor sequence learning. PMID:19726728

  4. Complex explicitly correlated Gaussians for non-Born-Oppenheimer calculations of small molecules

    NASA Astrophysics Data System (ADS)

    Bubin, Sergiy; Adamowicz, Ludwik

    Non-Born-Oppenheimer calculations of molecular systems, where all particles are properly treated on an equal footing, represents a big challenge for the theory. Due to the huge difference in the masses of the electrons and nuclei the latter move more slowly and their correlation functions have distinct localization around the equilibrium internuclear separations. This feature is hard to implement in explicitly correlated variational approaches with Gaussian type basis functions while maintaining an analytic integrability of all necessary matrix elements. In this work we demonstrate that the difficulties can be overcome by using complex Gaussians. In our benchmark calculations on HD+ molecular ion we have achieved excellent performance of this simple complex basis set that is on par or better than what was seen in previous Non-BO calculations of small diatomic molecules. This work has been supported by the Ministry of Education and Science of Kazakhstan.

  5. Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory.

    SciTech Connect

    Klopper, W.; Ruscic, B.; Tew, D. P.; Bischoff, F. A.; Wolfsegger, S.; Chemical Sciences and Engineering Division; Univ. Karlsruhe

    2008-11-17

    The atomization energies of the 105 molecules in the test set of Bakowies [D. Bakowies, J. Chem. Phys. 127 (2007) 084105] have been computed with an estimated standard deviation (from the values compiled in the Active Thermochemical Tables) of {+-}0.1 kJ/mol per valence electron in the molecule. Equilibrium geometries and harmonic vibrational frequencies were calculated at the all-electron CCSD(T)/cc-pCVTZ level, that is, at the level of coupled-cluster theory with singles, doubles and non-iterative triples in a correlation-consistent polarized core-valence triple-zeta basis. Single-point energy calculations were performed at the all-electron CCSD(T) level in a correlation-consistent polarized core-valence quadruple-zeta basis (cc-pCVQZ), and several corrections were added: (i) a correction for the basis-set truncation error, obtained from second-order perturbation theory using Slater-type geminals (MP2-F12 theory), (ii) a correction for the effect of anharmonicity on the zero-point vibrational energy, (iii) a relativistic correction, (iv) a correction for the difference between the full CCSDT model (coupled-cluster theory with singles, doubles and triples) and the CCSD(T) approximation, and (v) a correction for connected quadruple excitations obtained from CCSDT(Q) calculations. The correction for the basis-set truncation error was obtained from MP2-F12 calculations by scaling the MP2 basis-set truncation error by an empirically optimized 'interference factor' of f{sub int} = 0.78. The reference values from the Active Thermochemical Tables for 73 molecules in the test set, the equilibrium geometries, the harmonic vibrational frequencies, and all of the energy corrections represent valuable data for performance assessments of additivity schemes that will be developed in the future, in which the basis-set truncation error will be calculated at the level of coupled-cluster theory using Slater-type geminals (CC-F12 theory). Such a scheme will be free of empirical

  6. Explicitly correlated atomic orbital basis second order Møller-Plesset theory

    NASA Astrophysics Data System (ADS)

    Hollman, David S.; Wilke, Jeremiah J.; Schaefer, Henry F.

    2013-02-01

    The scope of problems treatable by ab initio wavefunction methods has expanded greatly through the application of local approximations. In particular, atomic orbital (AO) based wavefunction methods have emerged as powerful techniques for exploiting sparsity and have been applied to biomolecules as large as 1707 atoms [S. A. Maurer, D. S. Lambrecht, D. Flaig, and C. Ochsenfeld, J. Chem. Phys. 136, 144107 (2012)], 10.1063/1.3693908. Correlated wavefunction methods, however, converge notoriously slowly to the basis set limit and, excepting the use of large basis sets, will suffer from a severe basis set incompleteness error (BSIE). The use of larger basis sets is prohibitively expensive for AO basis methods since, for example, second-order Møller-Plesset perturbation theory (MP2) scales linearly with the number of atoms, but still scales as O(N^5) in the number of functions per atom. Explicitly correlated F12 methods have been shown to drastically reduce BSIE for even modestly sized basis sets. In this work, we therefore explore an atomic orbital based formulation of explicitly correlated MP2-F12 theory. We present working equations for the new method, which produce results identical to the widely used molecular orbital (MO) version of MP2-F12 without resorting to a delocalized MO basis. We conclude with a discussion of several possible approaches to a priori screening of contraction terms in our method and the prospects for a linear scaling implementation of AO-MP2-F12. The discussion includes concrete examples involving noble gas dimers and linear alkane chains.

  7. Hyperspherical explicitly correlated Gaussian approach for four-body systems with finite angular momentum

    NASA Astrophysics Data System (ADS)

    Rakshit, D.; Blume, D.

    2012-06-01

    It has been predicted that four-body systems with angular momentum L=1 and parity π=+1 exhibit four-body resonances [1,2] and Efimov physics [3]. To treat these phenomena in the hyperspherical framework, we extend the work of von Stecher and Greene [4] to finite angular momenta. In particular, we employ explicitly correlated Gaussian basis functions with global vectors to solve the hyperangular Schr"odinger equation for four-body systems with L^π=1^+ and 1^- symmetry. We apply the approach to four-fermion systems with unequal masses.[4pt] [1] K. M. Daily and D. Blume, Phys. Rev. Lett. 105, 170403 (2010).[0pt] [2] S. Gandolfi and J. Carlson, arXiv: 1006.5186v1.[0pt] [3] Y. Castin, C. Mora and L. Pricoupenko, Phys. Rev. Lett. 105, 223201 (2010).[0pt] [4] J. von Stecher and C. H. Greene, Phys. Rev. A. 80, 022504 (2009).

  8. Matrix elements of N-particle explicitly correlated Gaussian basis functions with complex exponential parameters.

    PubMed

    Bubin, Sergiy; Adamowicz, Ludwik

    2006-06-14

    In this work we present analytical expressions for Hamiltonian matrix elements with spherically symmetric, explicitly correlated Gaussian basis functions with complex exponential parameters for an arbitrary number of particles. The expressions are derived using the formalism of matrix differential calculus. In addition, we present expressions for the energy gradient that includes derivatives of the Hamiltonian integrals with respect to the exponential parameters. The gradient is used in the variational optimization of the parameters. All the expressions are presented in the matrix form suitable for both numerical implementation and theoretical analysis. The energy and gradient formulas have been programmed and used to calculate ground and excited states of the He atom using an approach that does not involve the Born-Oppenheimer approximation. PMID:16784284

  9. An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo

    NASA Astrophysics Data System (ADS)

    Booth, George H.; Cleland, Deidre; Alavi, Ali; Tew, David P.

    2012-10-01

    By performing a stochastic dynamic in a space of Slater determinants, the full configuration interaction quantum Monte Carlo (FCIQMC) method has been able to obtain energies which are essentially free from systematic error to the basis set correlation energy, within small and systematically improvable error bars. However, the weakly exponential scaling with basis size makes converging the energy with respect to basis set costly and in larger systems, impossible. To ameliorate these basis set issues, here we use perturbation theory to couple the FCIQMC wavefunction to an explicitly correlated strongly orthogonal basis of geminals, following the { [2]_{{R12}} } approach of Valeev et al. The required one- and two-particle density matrices are computed on-the-fly during the FCIQMC dynamic, using a sampling procedure which incurs relatively little additional computation expense. The F12 energy corrections are shown to converge rapidly as a function of sampling, both in imaginary time and number of walkers. Our pilot calculations on the binding curve for the carbon dimer, which exhibits strong correlation effects as well as substantial basis set dependence, demonstrate that the accuracy of the FCIQMC-F12 method surpasses that of all previous FCIQMC calculations, and that the F12 correction improves results equivalent to increasing the quality of the one-electron basis by two cardinal numbers.

  10. Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method

    SciTech Connect

    Usvyat, Denis

    2013-11-21

    Theory and implementation of the periodic local MP2-F12 method in the 3*A fixed-amplitude ansatz is presented. The method is formulated in the direct space, employing local representation for the occupied, virtual, and auxiliary orbitals in the form of Wannier functions (WFs), projected atomic orbitals (PAOs), and atom-centered Gaussian-type orbitals, respectively. Local approximations are introduced, restricting the list of the explicitly correlated pairs, as well as occupied, virtual, and auxiliary spaces in the strong orthogonality projector to the pair-specific domains on the basis of spatial proximity of respective orbitals. The 4-index two-electron integrals appearing in the formalism are approximated via the direct-space density fitting technique. In this procedure, the fitting orbital spaces are also restricted to local fit-domains surrounding the fitted densities. The formulation of the method and its implementation exploits the translational symmetry and the site-group symmetries of the WFs. Test calculations are performed on LiH crystal. The results show that the periodic LMP2-F12 method substantially accelerates basis set convergence of the total correlation energy, and even more so the correlation energy differences. The resulting energies are quite insensitive to the resolution-of-the-identity domain sizes and the quality of the auxiliary basis sets. The convergence with the orbital domain size is somewhat slower, but still acceptable. Moreover, inclusion of slightly more diffuse functions, than those usually used in the periodic calculations, improves the convergence of the LMP2-F12 correlation energy with respect to both the size of the PAO-domains and the quality of the orbital basis set. At the same time, the essentially diffuse atomic orbitals from standard molecular basis sets, commonly utilized in molecular MP2-F12 calculations, but problematic in the periodic context, are not necessary for LMP2-F12 treatment of crystals.

  11. Explicit correlation treatment of the potential energy surface of CO2 dimer.

    PubMed

    Kalugina, Yulia N; Buryak, Ilya A; Ajili, Yosra; Vigasin, Andrei A; Jaidane, Nejm Eddine; Hochlaf, Majdi

    2014-06-21

    We present an extensive study of the four-dimensional potential energy surface (4D-PES) of the carbon dioxide dimer, (CO2)2. This PES is developed over the set of intermolecular coordinates. The electronic computations are carried out at the explicitly correlated coupled cluster method with single, double, and perturbative triple excitations [CCSD(T)-F12] level of theory in connection with the augmented correlation-consistent aug-cc-pVTZ basis set. An analytic representation of the 4D-PES is derived. Our extensive calculations confirm that "Slipped Parallel" is the most stable form and that the T-shaped structure corresponds to a transition state. Later on, this PES is employed for the calculations of the vibrational energy levels of the dimer. Moreover, the temperature dependence of the dimer second virial coefficient and of the first spectral moment of rototranslational collision-induced absorption spectrum is derived. For both quantities, a good agreement is found between our values and the experimental data for a wide range of temperatures. This attests to the high quality of our PES. Generally, our PES and results can be used for modeling CO2 supercritical fluidity and examination of its role in planetary atmospheres. It can be also incorporated into dynamical computations of CO2 capture and sequestration. This allows deep understanding, at the microscopic level, of these processes. PMID:24952544

  12. Explicit correlation treatment of the potential energy surface of CO{sub 2} dimer

    SciTech Connect

    Kalugina, Yulia N.; Buryak, Ilya A.; Ajili, Yosra; Vigasin, Andrei A.; Jaidane, Nejm Eddine; Hochlaf, Majdi

    2014-06-21

    We present an extensive study of the four-dimensional potential energy surface (4D-PES) of the carbon dioxide dimer, (CO{sub 2}){sub 2}. This PES is developed over the set of intermolecular coordinates. The electronic computations are carried out at the explicitly correlated coupled cluster method with single, double, and perturbative triple excitations [CCSD(T)-F12] level of theory in connection with the augmented correlation-consistent aug-cc-pVTZ basis set. An analytic representation of the 4D-PES is derived. Our extensive calculations confirm that “Slipped Parallel” is the most stable form and that the T-shaped structure corresponds to a transition state. Later on, this PES is employed for the calculations of the vibrational energy levels of the dimer. Moreover, the temperature dependence of the dimer second virial coefficient and of the first spectral moment of rototranslational collision-induced absorption spectrum is derived. For both quantities, a good agreement is found between our values and the experimental data for a wide range of temperatures. This attests to the high quality of our PES. Generally, our PES and results can be used for modeling CO{sub 2} supercritical fluidity and examination of its role in planetary atmospheres. It can be also incorporated into dynamical computations of CO{sub 2} capture and sequestration. This allows deep understanding, at the microscopic level, of these processes.

  13. How competitive are expansions in orbital products with explicitly correlated expansions

    NASA Astrophysics Data System (ADS)

    Szalewicz, Krzysztof

    Helium dimer potential is of great importance for metrology since several future measurement standards will be based on helium gas. Such potential can be used to predict all thermodynamic properties of diffuse helium gas (nonadditive three-body potential is needed for higher densities). The accuracy required by these standards is so high, that in the past work of our group we had to include nonadiabatic, relativistic, and quantum electrodynamics effects. The current state is that the largest contribution to the uncertainty of the helium dimer potential is due to the Born-Oppenheimer (BO) part of this potential. This uncertainty was reduced and became comparable to other uncertainties in the new calculations that will be presented. These calculations used explicitly correlated Gaussian (ECG) basis sets and represent nearly exact solutions of the Schrödinger equation in the BO approximation. Similar calculations were also performed in orbital basis sets using a multilevel approach up to the full configuration interactions level. Largest existing basis sets were used at each level so that our calculations represent the best results that can currently be obtained using orbitals. These results will be critically compared with those obtained using ECG bases.

  14. Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory.

    PubMed

    Rauhut, Guntram; Knizia, Gerald; Werner, Hans-Joachim

    2009-02-01

    The recently proposed explicitly correlated CCSD(T)-F12x (x = a,b) approximations [T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)] are applied to compute equilibrium structures and harmonic as well as anharmonic vibrational frequencies for H(2)O, HCN, CO(2), CH(2)O, H(2)O(2), C(2)H(2), CH(2)NH, C(2)H(2)O, and the trans-isomer of 1,2-C(2)H(2)F(2). Using aug-cc-pVTZ basis sets, the CCSD(T)-F12a equilibrium geometries and harmonic vibrational frequencies are in very close agreement with CCSD(T)/aug-cc-pV5Z values. The anharmonic frequencies are evaluated using vibrational self-consistent field and vibrational configuration interaction methods based on automatically generated potential energy surfaces. The mean absolute deviation of the CCSD(T)-F12a/aug-cc-pVTZ anharmonic frequencies from experimental values amounts to only 4.0 cm(-1). PMID:19206956

  15. Explicitly correlated potential energy surface of H3+, including relativistic and adiabatic corrections.

    PubMed

    Kutzelnigg, Werner; Jaquet, Ralph

    2006-11-15

    After a short historical account of the theory of the H3+ ion, two ab initio methods are reviewed that allow the computation of the ground-state potential energy surface (PES) of H3+ in the Born-Oppenheimer (BO) approximation, with microhartree or even sub-microhartree accuracy, namely the R12 method and the method of explicitly correlated Gaussians. The BO-PES is improved by the inclusion of relativistic effects and adiabatic corrections. It is discussed how non-adiabatic effects on rotation and vibration can be simulated by corrections to the moving nuclear masses. The importance of the appropriate analytic fit to the computed points of the PES for the subsequent computation of the rovibronic spectrum is addressed. Some recent extensions of the computed PES in the energy region above the barrier to linearity are reviewed. This involves a large set of input geometries and the correct treatment of the dissociation asymptotics, including the coupling with the first excited singlet state. Some comments on this state as well as on the lowest triplet state of H3+ are made. The paper ends with a few remarks on the ion H5+. PMID:17015373

  16. The Neural Correlates of Implicit and Explicit Sequence Learning: Interacting Networks Revealed by the Process Dissociation Procedure

    ERIC Educational Resources Information Center

    Laureys, Steven; Degueldre, Christian; Del Fiore, Guy; Aerts, Joel; Luxen, Andre; Van Der Linden, Martial; Cleeremans, Axel; Maquet, Pierre; Destrebecqz, Arnaud; Peigneux, Philippe

    2005-01-01

    In two H[subscript 2] [superscript 15]O PET scan experiments, we investigated the cerebral correlates of explicit and implicit knowledge in a serial reaction time (SRT) task. To do so, we used a novel application of the Process Dissociation Procedure, a behavioral paradigm that makes it possible to separately assess conscious and unconscious…

  17. The neural correlates of implicit and explicit sequence learning: Interacting networks revealed by the process dissociation procedure

    PubMed Central

    Destrebecqz, Arnaud; Peigneux, Philippe; Laureys, Steven; Degueldre, Christian; Del Fiore, Guy; Aerts, Joël; Luxen, André; Van Der Linden, Martial; Cleeremans, Axel; Maquet, Pierre

    2005-01-01

    In two H215O PET scan experiments, we investigated the cerebral correlates of explicit and implicit knowledge in a serial reaction time (SRT) task. To do so, we used a novel application of the Process Dissociation Procedure, a behavioral paradigm that makes it possible to separately assess conscious and unconscious contributions to performance during a subsequent sequence generation task. To manipulate the extent to which the repeating sequential pattern was learned explicitly, we varied the pace of the choice reaction time task—a variable that is known to have differential effects on the extent to which sensitivity to sequence structure involves implicit or explicit knowledge. Results showed that activity in the striatum subtends the implicit component of performance during recollection of a learned sequence, whereas the anterior cingulate/mesial prefrontal cortex (ACC/MPFC) supports the explicit component. Most importantly, we found that the ACC/MPFC exerts control on the activity of the striatum during retrieval of the sequence after explicit learning, whereas the activity of these regions is uncoupled when learning had been essentially implicit. These data suggest that implicit learning processes can be successfully controlled by conscious knowledge when learning is essentially explicit. They also supply further evidence for a partial dissociation between the neural substrates supporting conscious and nonconscious components of performance during recollection of a learned sequence. PMID:16166397

  18. Does the amygdala response correlate with the personality trait ‘harm avoidance’ while evaluating emotional stimuli explicitly?

    PubMed Central

    2014-01-01

    Background The affective personality trait ‘harm avoidance’ (HA) from Cloninger’s psychobiological personality model determines how an individual deals with emotional stimuli. Emotional stimuli are processed by a neural network that include the left and right amygdalae as important key nodes. Explicit, implicit and passive processing of affective stimuli are known to activate the amygdalae differently reflecting differences in attention, level of detailed analysis of the stimuli and the cognitive control needed to perform the required task. Previous studies revealed that implicit processing or passive viewing of affective stimuli, induce a left amygdala response that correlates with HA. In this new study we have tried to extend these findings to the situation in which the subjects were required to explicitly process emotional stimuli. Methods A group of healthy female participants was asked to rate the valence of positive and negative stimuli while undergoing fMRI. Afterwards the neural responses of the participants to the positive and to the negative stimuli were separately correlated to their HA scores and compared between the low and high HA participants. Results Both analyses revealed increased neural activity in the left laterobasal (LB) amygdala of the high HA participants while they were rating the positive and the negative stimuli. Conclusions Our results indicate that the left amygdala response to explicit processing of affective stimuli does correlate with HA. PMID:24884791

  19. Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

    SciTech Connect

    Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon

    2015-06-07

    The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF{sup −} and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN{sup +}, and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects.

  20. Application of the explicitly correlated coupled-cluster models CCSD(F12*) and CC3(F12*) to the hyperpolarizability of the Ne atom

    SciTech Connect

    Hanauer, Matthias; Köhn, Andreas

    2015-01-22

    This work demonstrates the performance of the recently proposed explicitly correlated coupled-cluster method CCSD(F12*) and a new method using explicitly correlated triple excitations, CC3(F12*), in the calculation of the static ESHG hyperpolarizability of the Ne atom.

  1. Efficient Explicitly Correlated Many-Electron Perturbation Theory for Solids: Application to the Schottky Defect in MgO

    NASA Astrophysics Data System (ADS)

    Grüneis, Andreas

    2015-08-01

    We introduce a novel and efficient explicitly correlated implementation of second-order perturbation theory for solids. The required three-electron integrals are computed directly using a plane wave basis set. We parametrize the employed correlation factors using results previously obtained for a finite uniform electron gas simulation cell. We demonstrate for a range of solids that basis set converged correlation energies, equilibrium volumes, and bulk moduli can be obtained efficiently in this theory using a few ten orbitals per atom. To stretch the capabilities of this novel method we compute the Schottky defect formation energy in MgO, studying systems with 54 atoms in the supercell. We verify the accuracy of the calculated formation energies using the more accurate coupled cluster singles and doubles theory. Furthermore, we discuss other potential applications for the derived and implemented expressions such as an occupied orbital only correlation energy functional.

  2. Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers

    NASA Astrophysics Data System (ADS)

    Stanke, Monika; Palikot, Ewa; Adamowicz, Ludwik

    2016-05-01

    Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H2 and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons.

  3. High angular momentum states of lithium atom, studied with symmetry-projected explicitly correlated Gaussian lobe functions

    SciTech Connect

    Strasburger, Krzysztof

    2014-07-28

    Method of construction of wave functions approximating eigenfunctions of the L{sup ^2} operator is proposed for high angular momentum states of few-electron atoms. Basis functions are explicitly correlated Gaussian lobes, projected onto irreducible representations of finite point groups. Variational calculations have been carried out for the lowest states of lithium atom, with quantum number L in the range from 1 to 8. Nonrelativistic energies accurate to several dozens of nanohartree have been obtained. For 2{sup 2}P, 3{sup 2}D, and 4{sup 2}F states they agree well with the reference results. Transition frequencies have been computed and compared with available experimental data.

  4. Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers.

    PubMed

    Stanke, Monika; Palikot, Ewa; Adamowicz, Ludwik

    2016-05-01

    Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H2 and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons. PMID:27155619

  5. Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga–Rn

    SciTech Connect

    Hill, J. Grant E-mail: kipeters@wsu.edu; Peterson, Kirk A. E-mail: kipeters@wsu.edu

    2014-09-07

    New correlation consistent basis sets, cc-pVnZ-PP-F12 (n = D, T, Q), for all the post-d main group elements Ga–Rn have been optimized for use in explicitly correlated F12 calculations. The new sets, which include not only orbital basis sets but also the matching auxiliary sets required for density fitting both conventional and F12 integrals, are designed for correlation of valence sp, as well as the outer-core d electrons. The basis sets are constructed for use with the previously published small-core relativistic pseudopotentials of the Stuttgart-Cologne variety. Benchmark explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)-F12b] calculations of the spectroscopic properties of numerous diatomic molecules involving 4p, 5p, and 6p elements have been carried out and compared to the analogous conventional CCSD(T) results. In general the F12 results obtained with a n-zeta F12 basis set were comparable to conventional aug-cc-pVxZ-PP or aug-cc-pwCVxZ-PP basis set calculations obtained with x = n + 1 or even x = n + 2. The new sets used in CCSD(T)-F12b calculations are particularly efficient at accurately recovering the large correlation effects of the outer-core d electrons.

  6. Undergraduates' Ability to Recognize Correlational and Causal Language before and after Explicit Instruction

    ERIC Educational Resources Information Center

    Mueller, Jon F.; Coon, Heather M.

    2013-01-01

    The ability to distinguish between correlational and causal claims is core knowledge for scientific literacy. News reports of scientific research prominently feature these claims. Thus, this knowledge has significant real-world application, and distinguishing among claims is critical to making sense of the reported research. We constructed an…

  7. Correlation analysis for heat denaturation of Trp-cage miniprotein with explicit solvent.

    PubMed

    Kamo, Fumitaka; Ishizuka, Ryosuke; Matubayasi, Nobuyuki

    2016-01-01

    Energetics was analyzed for Trp-cage miniprotein in water to elucidate the solvation effect in heat denaturation. The solvation free energy was computed for a set of protein structures at room and high temperatures with all-atom molecular dynamics simulation combined with the solution theory in the energy representation, and its correlations were investigated against the intramolecular (structural) energy of the protein and the average interaction energy of the protein with the solvent water. It was observed both at room and high temperatures that the solvation free energy is anticorrelated to the structural energy and varies in parallel to the electrostatic component of the protein-water interaction energy without correlations to the van der Waals and excluded-volume components. When the set of folded structures sampled at room temperature was compared with the set of unfolded ones at high temperature, it was found that the preference order of the two sets is in correspondence to the van der Waals and excluded-volume components in the sum of the protein intramolecular and protein-water intermolecular interactions and is not distinguished by the electrostatic component. PMID:26189564

  8. Accurate ab initio ro-vibronic spectroscopy of the X̃2Π CCN radical using explicitly correlated methods.

    PubMed

    Grant Hill, J; Mitrushchenkov, Alexander; Yousaf, Kazim E; Peterson, Kirk A

    2011-10-14

    Explicitly correlated CCSD(T)-F12b calculations have been carried out with systematic sequences of correlation consistent basis sets to determine accurate near-equilibrium potential energy surfaces for the X(2)Π and a(4)Σ(-) electronic states of the CCN radical. After including contributions due to core correlation, scalar relativity, and higher order electron correlation effects, the latter utilizing large-scale multireference configuration interaction calculations, the resulting surfaces were employed in variational calculations of the ro-vibronic spectra. These calculations also included the use of accurate spin-orbit and dipole moment matrix elements. The resulting ro-vibronic transition energies, including the Renner-Teller sub-bands involving the bending mode, agree with the available experimental data to within 3 cm(-1) in all cases. Full sets of spectroscopic constants are reported using the usual second-order perturbation theory expressions. Integrated absorption intensities are given for a number of selected vibronic band origins. A computational procedure similar to that used in the determination of the potential energy functions was also utilized to predict the formation enthalpy of CCN, ΔH(f)(0K) = 161.7 ± 0.5 kcal/mol. PMID:22010720

  9. Explicitly correlated Gaussian basis set expansion approach for few-body systems with spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    Guan, Qingze; Blume, Doerte

    2016-05-01

    The explicit correlated Gaussian (ECG) basis set expansion approach is a variational approach that has been used in various areas, including molecular, nuclear, atomic, and chemical physics. In the world of cold atoms, e.g., the ECG approach has been used to calculate the eigenenergies and eigenstates of few-body systems governed by Efimov physics. Since the first experimental realization of synthesized gauge fields, few-body systems with spin-orbit coupling have attracted a great deal of attention. Here, the ECG approach is customized to few-body systems with both short-range interactions and spin-orbit couplings. Benchmark tests and a performance analysis will be presented. Support by the NSF is gratefully acknowledged.

  10. Calculation of energies of three-electron systems in a strong magnetic field using Explicitly Correlated Gaussian Basis

    NASA Astrophysics Data System (ADS)

    Salas, Jorge; Varga, Kalman

    2015-03-01

    Strong magnetic fields can significantly alter the properties of atoms and allow the formation of stable negative ions such as He-. We have calculated the energies of systems comprised of three electrons in the presence of strong magnetic fields by using the Stochastic Variational Method with deformed Explicitly Correlated Gaussian basis. This approach yields accurate values for three-electron systems and predicts that the He- ion in a strong magnetic field has stable states, within the non-relativistic framework, in the infinite nuclear mass approximation. The energy spectrum and the properties of three-electron systems as a function of the strength of the magnetic field show the effect of the rivalry between the Coulomb interaction and the magnetic confinement.

  11. Explicitly Correlated Gaussian Basis Functions: Derivation and Implementation of Matrix Elements and Gradient Formulas Using Matrix Differential Calculus

    NASA Astrophysics Data System (ADS)

    Kinghorn, Donald Bruce

    The matrix differential calculus is introduced to the quantum chemistry community via new matrix derivations of integral formulas and gradients for Hamiltonian matrix elements in a basis of correlated Gaussian functions. Requisite mathematical background material on Kronecker products, Hadamard products, the vec and vech operators, linear structures, and matrix differential calculus is presented. New matrix forms for the kinetic and potential energy operators are presented. Integrals for overlap, kinetic energy and potential energy matrix elements are derived in matrix form using matrix calculus. The gradient of the energy functional with respect to the correlated Gaussian exponent matrices is derived. Burdensome summation notation is entirely replaced with a compact matrix notation that is both theoretically and computationally insightful. These new formulas in the basis of explicitly correlated Gaussian basis functions, are implemented and applied to find variational upper bounds for non-relativistic ground states of ^4He, ^{infty}He, Ps_2, ^9Be, and ^ {infty}Be. Analytic gradients of the energy are included to speed optimization of the exponential variational parameters. Five different nonlinear optimization subroutines (algorithms) are compared: TN, truncated Newton; DUMING, quasi-Newton; DUMIDH, modified Newton; DUMCGG, conjugate gradient; POWELL, direction set (non-gradient). The new analytic gradient formulas are found to significantly accelerate optimizations that require gradients. The truncated Newton algorithm is found to outperform the other optimizers for the selected test cases. Computer timings and energy bounds are reported. The new TN bounds surpass previously reported bounds with the same basis size.

  12. Explicit correlation model of multi-source constraints for Re-design parts with complex curved surface

    NASA Astrophysics Data System (ADS)

    Jia, Zhenyuan; Wang, Fuji; Wang, Yongqing; Guo, Dongming

    2014-03-01

    In precision machining of complex curved surface parts with high performance, geometry accuracy is not the only constraint, but the performance should also be met. Performance of this kind of parts is closely related to the geometrical and physical parameters, so the final actual size and shape are affected by multiple source constraints, such as geometry, physics, and performance. These parts are rather difficult to be manufactured and new manufacturing method according to performance requirement is urgently needed. Based on performance and manufacturing requirements for complex curved surface parts, a new classification method is proposed, which divided the complex curved surface parts into two categories: surface re-design complex curved surface parts with multi-source constraints(PRCS) and surface unique complex curved surface parts with pure geometric constraints(PUCS). A correlation model is constructed between the performance and multi-source constraints for PRCS, which reveals the correlation between the performance and multi-source constraints. A re-design method is also developed. Through solving the correlation model of the typical part's performance-associated surface, the mapping relation between the performance-associated surface and the related removal amount is obtained. The explicit correlation model and the method for the corresponding related removal amount of the performance-associated surface are built based on the classification of surface re-design complex curved surface parts with multi-source constraints. Research results have been used in the actual processing of the typical parts such as radome, common bottom components, nozzle, et al., which shows improved efficiency and accuracy of the precision machining for the surface re-design parts with complex curved surface.

  13. Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context.

    PubMed

    Wang, Yang Min; Hättig, Christof; Reine, Simen; Valeev, Edward; Kjærgaard, Thomas; Kristensen, Kasper

    2016-05-28

    We present the DEC-RIMP2-F12 method where we have augmented the Divide Expand-Consolidate resolution-of-the-identity second-order Møller-Plesset perturbation theory method (DEC-RIMP2) [P. Baudin et al., J. Chem. Phys. 144, 054102 (2016)] with an explicitly correlated (F12) correction. The new method is linear-scaling, massively parallel, and it corrects for the basis set incompleteness error in an efficient manner. In addition, we observe that the F12 contribution decreases the domain error of the DEC-RIMP2 correlation energy by roughly an order of magnitude. An important feature of the DEC scheme is the inherent error control defined by a single parameter, and this feature is also retained for the DEC-RIMP2-F12 method. In this paper we present the working equations for the DEC-RIMP2-F12 method and proof of concept numerical results for a set of test molecules. PMID:27250284

  14. Development and Application of Explicitly Correlated Wave Function Based Methods for the Investigation of Optical Properties of Semiconductor Nanomaterials

    NASA Astrophysics Data System (ADS)

    Elward, Jennifer Mary

    Semiconductor nanoparticles, or quantum dots (QDs), are well known to have very unique optical and electronic properties. These properties can be controlled and tailored as a function of several influential factors, including but not limited to the particle size and shape, effect of composition and heterojunction as well as the effect of ligand on the particle surface. This customizable nature leads to extensive experimental and theoretical research on the capabilities of these quantum dots for many application purposes. However, in order to be able to understand and thus further the development of these materials, one must first understand the fundamental interaction within these nanoparticles. In this thesis, I have developed a theoretical method which is called electron-hole explicitly correlated Hartee-Fock (eh-XCHF). It is a variational method for solving the electron-hole Schrodinger equation and has been used in this work to study electron-hole interaction in semiconductor quantum dots. The method was benchmarked with respect to a parabolic quantum dot system, and ground state energy and electron-hole recombination probability were computed. Both of these properties were found to be in good agreement with expected results. Upon successful benchmarking, I have applied the eh-XCHF method to study optical properties of several quantum dot systems including the effect of dot size on exciton binding energy and recombination probability in a CdSe quantum dot, the effect of shape on a CdSe quantum dot, the effect of heterojunction on a CdSe/ZnS quantum dot and the effect of quantum dot-biomolecule interaction within a CdSe-firefly Luciferase protein conjugate system. As metrics for assessing the effect of these influencers on the electron-hole interaction, the exciton binding energy, electron-hole recombination probability and the average electron-hole separation distance have been computed. These excitonic properties have been found to be strongly infuenced by the

  15. Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L=1.

    PubMed

    Bubin, Sergiy; Adamowicz, Ludwik

    2008-03-21

    In this work we consider explicitly correlated complex Gaussian basis functions for expanding the wave function of an N-particle system with the L=1 total orbital angular momentum. We derive analytical expressions for various matrix elements with these basis functions including the overlap, kinetic energy, and potential energy (Coulomb interaction) matrix elements, as well as matrix elements of other quantities. The derivatives of the overlap, kinetic, and potential energy integrals with respect to the Gaussian exponential parameters are also derived and used to calculate the energy gradient. All the derivations are performed using the formalism of the matrix differential calculus that facilitates a way of expressing the integrals in an elegant matrix form, which is convenient for the theoretical analysis and the computer implementation. The new method is tested in calculations of two systems: the lowest P state of the beryllium atom and the bound P state of the positronium molecule (with the negative parity). Both calculations yielded new, lowest-to-date, variational upper bounds, while the number of basis functions used was significantly smaller than in previous studies. It was possible to accomplish this due to the use of the analytic energy gradient in the minimization of the variational energy. PMID:18361554

  16. Explicitly correlated coupled cluster calculations for the benzenium ion (C6H7(+)) and its complexes with Ne and Ar.

    PubMed

    Botschwina, Peter; Oswald, Rainer

    2011-11-24

    Explicitly correlated coupled cluster theory at the CCSD(T)-F12x (x = a, b) level (Adler, T. B.; Knizia, G.; Werner, H.-J. J. Chem. Phys. 2007, 127, 221106) has been employed in a study of the benzenium ion (C6H7(+)) and its complexes with a neon or an argon atom. The ground-state rotational constants of C6H7(+) are predicted to be A0 = 5445 MHz, B0 = 5313 MHz, and C0 = 2731 MHz. Anharmonic vibrational wavenumbers of this cation were obtained by combination of harmonic CCSD(T*)-F12a values with anharmonic contributions calculated by double-hybrid density functional theory at the B2PLYP-D level. For the complexes of C6H7(+) with Ne or Ar, the lowest energy minimum is of π-bonded structure. The corresponding dissociation energies D0 are estimated to be 160 and 550 cm(-1), respectively. There is no indication of H-bonds to the aromatic or aliphatic hydrogen atoms. Instead, three nonequivalent local energy minima were found for nuclear configurations where the rare-gas atom lies in the ring-plane and approximatly points to the center of one of the six CC bonds. PMID:21981720

  17. What Are the Ground State Structures of C20 and C24? An Explicitly Correlated Ab Initio Approach.

    PubMed

    Manna, Debashree; Martin, Jan M L

    2016-01-14

    A new benchmark study has been performed for six isomers of C20 and four isomers of C24 using explicitly correlated methods, together with coupled cluster theory with large basis sets and DFT with advanced functionals. The relative energy trends obtained are extremely sensitive to the methods used. Combining our best CCSD(T)-MP2 difference with our best MP2 basis set limit, the dehydrocorannulene bowl is found to be the most stable for C20, followed by the cage at about 8 kcal/mol, and the ring at about 46 kcal/mol. For C24, the D3d cage is found to be the most stable isomer, followed at only a few kilocalories per mole by dehydrocoronene, and at larger separations by then octahedral cage and the ring, respectively. This makes C24 the smallest classical fullerene. The estimated residual basis set error of the estimated CCSD(T) basis set limit is conservatively expected to be ±1 kcal/mol. In general, DFT exhibits large errors for relative energies with RMSD values in the 8-34 kcal/mol range. However, among the DFT functionals, the DSD-PBEP86-D3BJ double hybrid comes close to our best ab initio results, while the ωB97X-V range-separated hybrid is in semiquantitative agreement. PMID:26654916

  18. Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods.

    PubMed

    Kesharwani, Manoj K; Karton, Amir; Martin, Jan M L

    2016-01-12

    The relative energies of the YMPJ conformer database of the 20 proteinogenic amino acids, with N- and C-termination, have been re-evaluated using explicitly correlated coupled cluster methods. Lower-cost ab initio methods such as MP2-F12 and CCSD-F12b actually are outperformed by double-hybrid DFT functionals; in particular, the DSD-PBEP86-NL double hybrid performs well enough to serve as a secondary standard. Among range-separated hybrids, ωB97X-V performs well, while B3LYP-D3BJ does surprisingly well among traditional DFT functionals. Treatment of dispersion is important for the DFT functionals; for the YMPJ set, D3BJ generally works as well as the NL nonlocal dispersion functional. Basis set sensitivity for DFT calculations on these conformers is weak enough that def2-TZVP is generally adequate. For conformer corrections to heats of formation, B3LYP-D3BJ and especially DSD-PBEP86-D3BJ or DSD-PBEP86-NL are adequate for all but the most exacting applications. The revised geometries and energetics for the YMPJ database have been made available as Supporting Information and should be useful in the parametrization and validation of molecular mechanics force fields and other low-cost methods. The very recent dRPA75 method yields good performance, without resorting to an empirical dispersion correction, but is still outperformed by DSD-PBEP86-D3BJ and particularly DSD-PBEP86-NL. Core-valence corrections are comparable in importance to improvements beyond CCSD(T*)/cc-pVDZ-F12 in the valence treatment. PMID:26653705

  19. The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory.

    PubMed

    Brauer, Brina; Kesharwani, Manoj K; Kozuch, Sebastian; Martin, Jan M L

    2016-08-01

    The S66x8 dataset for noncovalent interactions of biochemical relevance has been re-examined by means of MP2-F12 and CCSD(F12*)(T) methods. We deem our revised benchmark data to be reliable to about 0.05 kcal mol(-1) RMS. Most levels of DFT perform quite poorly in the absence of dispersion corrections: somewhat surprisingly, that is even the case for the double hybrids and for dRPA75. Analysis of optimized D3BJ parameters reveals that the main benefit of dRPA75 and DSD double hybrids alike is the treatment of midrange dispersion. dRPA75-D3BJ is the best performer overall at RMSD = 0.10 kcal mol(-1). The nonlocal VV10 dispersion functional is especially beneficial for the double hybrids, particularly in DSD-PBEP86-NL (RMSD = 0.12 kcal mol(-1)). Other recommended dispersion-corrected functionals with favorable price/performance ratios are ωB97X-V, and, surprisingly, B3LYP-D3BJ and BLYP-D3BJ (RMSDs of 0.23, 0.20 and 0.23 kcal mol(-1), respectively). Without dispersion correction (but parametrized for midrange interactions) M06-2X has the lead (RMSD = 0.45 kcal mol(-1)). A collection of three energy-based diagnostics yields similar information to an SAPT analysis about the nature of the noncovalent interaction. Two of those are the percentages of Hartree-Fock and of post-MP2 correlation effects in the interaction energy; the third, CSPI = [IE - IE]/[IE + IE] or its derived quantity DEBC = CSPI/(1 + CSPI(2))(1/2), describes the character of the MP2 correlation contribution, ranging from 0 (purely dispersion) to 1 (purely other effects). In addition, we propose an improved, parameter-free scaling for the (T) contribution based on the Ecorr[CCSD-F12b]/Ecorr[CCSD] and Ecorr[CCSD(F12*)]/Ecorr[CCSD] ratios. For Hartree-Fock and conventional DFT calculations, full counterpoise generally yields the fastest basis set convergence, while for double hybrids, half-counterpoise yields faster convergence, as previously established for correlated ab initio methods. PMID:26950084

  20. Explicitly correlated equation-of-motion coupled-cluster methods for excited and electron-attached states.

    PubMed

    Bokhan, Denis; Ten-No, Seiichiro

    2010-11-28

    Based on the linearly approximated F12 coupled cluster singles and doubles [CCSD(F12)] model, equation-of-motion [EOM-CCSD(F12)] methods for electron affinities (EAs) and excitation energies (EEs) have been formulated and implemented. Extended electron-attachment and excitation operators are introduced for balanced descriptions of both neutral and electron-attached (or excited) states. In our implementation the cusp conditions are used for the definition of extended electron-attachment (excitation) operators. It is shown that EA-EOM-CCSD(F12) provides vertical electron affinities accurate to 0.1 eV compared to those in the complete basis set limit. Numerical tests conducted on a selection of small molecules have also shown notable improvement in Rydberg excitation energies compared to valence ones by the use of correlation factors. PMID:21133437

  1. SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals

    NASA Astrophysics Data System (ADS)

    Pavošević, Fabijan; Pinski, Peter; Riplinger, Christoph; Neese, Frank; Valeev, Edward F.

    2016-04-01

    We present a formulation of the explicitly correlated second-order Møller-Plesset (MP2-F12) energy in which all nontrivial post-mean-field steps are formulated with linear computational complexity in system size. The two key ideas are the use of pair-natural orbitals for compact representation of wave function amplitudes and the use of domain approximation to impose the block sparsity. This development utilizes the concepts for sparse representation of tensors described in the context of the domain based local pair-natural orbital-MP2 (DLPNO-MP2) method by us recently [Pinski et al., J. Chem. Phys. 143, 034108 (2015)]. Novel developments reported here include the use of domains not only for the projected atomic orbitals, but also for the complementary auxiliary basis set (CABS) used to approximate the three- and four-electron integrals of the F12 theory, and a simplification of the standard B intermediate of the F12 theory that avoids computation of four-index two-electron integrals that involve two CABS indices. For quasi-1-dimensional systems (n-alkanes), the O (" separators="N ) DLPNO-MP2-F12 method becomes less expensive than the conventional O (" separators="N5 ) MP2-F12 for n between 10 and 15, for double- and triple-zeta basis sets; for the largest alkane, C200H402, in def2-TZVP basis, the observed computational complexity is N˜1.6, largely due to the cubic cost of computing the mean-field operators. The method reproduces the canonical MP2-F12 energy with high precision: 99.9% of the canonical correlation energy is recovered with the default truncation parameters. Although its cost is significantly higher than that of DLPNO-MP2 method, the cost increase is compensated by the great reduction of the basis set error due to explicit correlation.

  2. Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r12-) multireference configuration interaction. VII. The hydrogen fluoride molecule.

    PubMed

    Cardoen, Wim; Gdanitz, Robert J

    2005-07-01

    We compute the potential-energy curve of the hydrogen fluoride molecule (HF) using a novel variant of the explicitly correlated multireference averaged coupled-pair functional method with a carefully selected basis set and reference space. After correcting for scalar relativistic effects and spin-orbit coupling, the potential is used to compute the dissociation energy, the equilibrium bond distance, the harmonic frequency, the anharmonicity, and the vibrational levels up to the dissociation limit. The errors in the equilibrium geometry constants compare favorably with the most elaborate (single reference) calculations of the literature. Starting at the region of RA/angstroms approximately 2,...,3, where the covalent HF bond begins to break and where single-reference methods become impractical, our potential begins to slightly underestimate the atomic interaction, which is reflected in an estimated error in the well depth of -0.2 kcal/mol. PMID:16050742

  3. Frequency-dependent nonlinear optical properties with explicitly correlated coupled-cluster response theory using the CCSD(R12) model.

    PubMed

    Neiss, Christian; Hättig, Christof

    2007-04-21

    Response theory up to infinite order is combined with the explicitly correlated coupled-cluster singles and doubles model including linear-r(12) corrections, CCSD(R12). The additional terms introduced by the linear-r(12) contributions, not present in the conventional CCSD calculation, are derived and discussed with respect to the extra costs required for their evaluation. An implementation is presented up to the cubic response function for one-electron perturbations, i.e., up to frequency-dependent second hyperpolarizabilities. As first applications the authors computed the electronic polarizabilities and second hyperpolarizabilities of BH, N(2), and formaldehyde and show that the improvement in the one-electron basis set convergence known from the R12 method for ground state energies is retained for higher-order optical properties. Frequency-dependent results are presented for the second hyperpolarizability of N(2). PMID:17461608

  4. Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation

    SciTech Connect

    Matyus, Edit; Reiher, Markus

    2012-07-14

    We elaborate on the theory for the variational solution of the Schroedinger equation of small atomic and molecular systems without relying on the Born-Oppenheimer paradigm. The all-particle Schroedinger equation is solved in a numerical procedure using the variational principle, Cartesian coordinates, parameterized explicitly correlated Gaussian functions with polynomial prefactors, and the global vector representation. As a result, non-relativistic energy levels and wave functions of few-particle systems can be obtained for various angular momentum, parity, and spin quantum numbers. A stochastic variational optimization of the basis function parameters facilitates the calculation of accurate energies and wave functions for the ground and some excited rotational-(vibrational-)electronic states of H{sub 2}{sup +} and H{sub 2}, three bound states of the positronium molecule, Ps{sub 2}, and the ground and two excited states of the {sup 7}Li atom.

  5. In search of the next Holy Grail of polyoxide chemistry: Explicitly correlated ab initio full quartic force fields for HOOH, HOOOH, HOOOOH, and their isotopologues

    NASA Astrophysics Data System (ADS)

    Hollman, David S.; Schaefer, Henry F.

    2012-02-01

    Explicitly correlated ab initio methods have been used to compute full quartic force fields for the three chain minima for HOOOOH, which are found to lie within 1 kcal mol-1. The CCSD(T)-F12 method with the cc-pVTZ-F12 basis set was used to compute equilibrium structures, anharmonic vibrational frequencies, and rotational constants for HOOH, HOOOH, and three chain isomers of HOOOOH, with the two former force fields being used as benchmarks for the latter three. The full quartic force fields were computed in such a way as to yield fundamental frequencies for all isotopologues at once. The present research confirms the recent experimental identification of HOOOH and provides reliable force fields in support of future experimental work on the enigmatic bonding paradigms involved in the HOOOOH chain.

  6. Molecular structure calculations: a unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation.

    PubMed

    Mátyus, Edit; Reiher, Markus

    2012-07-14

    We elaborate on the theory for the variational solution of the Schrödinger equation of small atomic and molecular systems without relying on the Born-Oppenheimer paradigm. The all-particle Schrödinger equation is solved in a numerical procedure using the variational principle, Cartesian coordinates, parameterized explicitly correlated Gaussian functions with polynomial prefactors, and the global vector representation. As a result, non-relativistic energy levels and wave functions of few-particle systems can be obtained for various angular momentum, parity, and spin quantum numbers. A stochastic variational optimization of the basis function parameters facilitates the calculation of accurate energies and wave functions for the ground and some excited rotational-(vibrational-)electronic states of H(2) (+) and H(2), three bound states of the positronium molecule, Ps(2), and the ground and two excited states of the (7)Li atom. PMID:22803525

  7. Rapid Bacterial Detection via an All-Electronic CMOS Biosensor.

    PubMed

    Nikkhoo, Nasim; Cumby, Nichole; Gulak, P Glenn; Maxwell, Karen L

    2016-01-01

    The timely and accurate diagnosis of infectious diseases is one of the greatest challenges currently facing modern medicine. The development of innovative techniques for the rapid and accurate identification of bacterial pathogens in point-of-care facilities using low-cost, portable instruments is essential. We have developed a novel all-electronic biosensor that is able to identify bacteria in less than ten minutes. This technology exploits bacteriocins, protein toxins naturally produced by bacteria, as the selective biological detection element. The bacteriocins are integrated with an array of potassium-selective sensors in Complementary Metal Oxide Semiconductor technology to provide an inexpensive bacterial biosensor. An electronic platform connects the CMOS sensor to a computer for processing and real-time visualization. We have used this technology to successfully identify both Gram-positive and Gram-negative bacteria commonly found in human infections. PMID:27618185

  8. Explicitly correlated three-dimensional potential-energy surface of the thiazyl-hydride-helium weakly bound system and implications for HSN detection

    NASA Astrophysics Data System (ADS)

    Ajili, Y.; Ben Abdallah, D.; Mogren Al-Mogren, M.; Lique, F.; Francisco, J. S.; Hochlaf, M.

    2016-07-01

    The intermonomer three-dimensional potential-energy surface (3D PES) of the thiazyl-hydride-helium (HSN-He) weakly bound molecular system is generated using the explicitly correlated coupled-cluster method with single, double, and perturbative triple excitations. The 3D PES is mapped in Jacobi coordinates. This potential-energy surface shows a unique potential well at planar configurations. The depth of this potential is 74.4 c m-1 . This 3D PES is incorporated into a close-coupling and coupled-states quantum dynamical treatment of nuclear motions to deduce the rotational (de-)excitation of HSN by He for energies up to 1400 c m-1 . After averaging over a Maxwell-Boltzmann distribution, the collisional rate coefficients are derived for temperatures ranging from 5 to 200 K. These data are essential for the identification of HSN molecules in astrophysical media. A comparison between thionitrosyl-hydride—He and HSN-He is performed.

  9. Perspectives and Current the Development of Non-Born-Oppenheimer Atomic and Molecular Quantum Mechanical Variational Calculations using Explicitly Correlated Gaussian Basis Functions

    NASA Astrophysics Data System (ADS)

    Sharkey, Keeper L.; Adamowicz Team

    2014-03-01

    The development of highly accurate theoretical quantum mechanics models for atomic and molecular calculations is crucial for the verification of the results of high-resolution experimental spectroscopy. High accuracy in the calculations can be achieved by not assuming the Born-Oppenheimer approximation (non-BO) and by using the variational principle. The non-relativistic Hamiltonian describing the internal state of the considered system used in the approach is obtained by separating out the center-of-mass motion from the laboratory frame Hamiltonian. The wave functions used in the calculations are expanded in terms of explicitly correlated Gaussian (ECG) functions. The optimization of the Gaussian non-linear parameters is aided by the analytical energy gradient determined with respect to these parameters. Examples of some very accurate calculations of small atoms and diatomic molecules will be presented. The presentation will also include a discussion of the extension of the approach to perform non-BO calculations of bound states of small triatomic molecules (e.g. H 3 +). Acknowledgements go to Ludwik Adamowicz for guidance and NSF for funding (DGE1-1143953).

  10. On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl-He complex.

    PubMed

    Ajili, Yosra; Hammami, Kamel; Jaidane, Nejm Eddine; Lanza, Mathieu; Kalugina, Yulia N; Lique, François; Hochlaf, Majdi

    2013-07-01

    We closely compare the accuracy of multidimensional potential energy surfaces (PESs) generated by the recently developed explicitly correlated coupled cluster (CCSD(T)-F12) methods in connection with the cc-pVXZ-F12 (X = D, T) and aug-cc-pVTZ basis sets and those deduced using the well-established orbital-based coupled cluster techniques employing correlation consistent atomic basis sets (aug-cc-pVXZ, X = T, Q, 5) and extrapolated to the complete basis set (CBS) limit. This work is performed on the benchmark rare gas-hydrogen halide interaction (HCl-He) system. These PESs are then incorporated into quantum close-coupling scattering dynamical calculations in order to check the impact of the accuracy of the PES on the scattering calculations. For this system, we deduced inelastic collisional data including (de-)excitation collisional and pressure broadening cross sections. Our work shows that the CCSD(T)-F12/aug-cc-pVTZ PES describes correctly the repulsive wall, the van der Waals minimum and long range internuclear distances whereas cc-pVXZ-F12 (X = D,T) basis sets are not diffuse enough for that purposes. Interestingly, the collision cross sections deduced from the CCSD(T)-F12/aug-cc-pVTZ PES are in excellent agreement with those obtained with CCSD(T)/CBS methodology. The position of the resonances and the general shape of these cross sections almost coincide. Since the cost of the electronic structure computations is reduced by several orders of magnitude when using CCSD(T)-F12/aug-cc-pVTZ compared to CCSD(T)/CBS methodology, this approach can be recommended as an alternative for generation of PESs of molecular clusters and for the interpretation of accurate scattering experiments as well as for a wide production of collisional data to be included in astrophysical and atmospherical models. PMID:23443908

  11. An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies

    NASA Astrophysics Data System (ADS)

    Feller, David; Peterson, Kirk A.

    2013-08-01

    The effectiveness of the recently developed, explicitly correlated coupled cluster method CCSD(T)-F12b is examined in terms of its ability to reproduce atomization energies derived from complete basis set extrapolations of standard CCSD(T). Most of the standard method findings were obtained with aug-cc-pV7Z or aug-cc-pV8Z basis sets. For a few homonuclear diatomic molecules it was possible to push the basis set to the aug-cc-pV9Z level. F12b calculations were performed with the cc-pVnZ-F12 (n = D, T, Q) basis set sequence and were also extrapolated to the basis set limit using a Schwenke-style, parameterized formula. A systematic bias was observed in the F12b method with the (VTZ-F12/VQZ-F12) basis set combination. This bias resulted in the underestimation of reference values associated with small molecules (valence correlation energies <0.5 Eh) and an even larger overestimation of atomization energies for bigger systems. Consequently, caution should be exercised in the use of F12b for high accuracy studies. Root mean square and mean absolute deviation error metrics for this basis set combination were comparable to complete basis set values obtained with standard CCSD(T) and the aug-cc-pVDZ through aug-cc-pVQZ basis set sequence. However, the mean signed deviation was an order of magnitude larger. Problems partially due to basis set superposition error were identified with second row compounds which resulted in a weak performance for the smaller VDZ-F12/VTZ-F12 combination of basis sets.

  12. Appointing silver and bronze standards for noncovalent interactions: A comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches

    SciTech Connect

    Burns, Lori A.; Marshall, Michael S.; Sherrill, C. David

    2014-12-21

    A systematic examination of noncovalent interactions as modeled by wavefunction theory is presented in comparison to gold-standard quality benchmarks available for 345 interaction energies of 49 bimolecular complexes. Quantum chemical techniques examined include spin-component-scaling (SCS) variations on second-order perturbation theory (MP2) [SCS, SCS(N), SCS(MI)] and coupled cluster singles and doubles (CCSD) [SCS, SCS(MI)]; also, method combinations designed to improve dispersion contacts [DW-MP2, MP2C, MP2.5, DW-CCSD(T)-F12]; where available, explicitly correlated (F12) counterparts are also considered. Dunning basis sets augmented by diffuse functions are employed for all accessible ζ-levels; truncations of the diffuse space are also considered. After examination of both accuracy and performance for 394 model chemistries, SCS(MI)-MP2/cc-pVQZ can be recommended for general use, having good accuracy at low cost and no ill-effects such as imbalance between hydrogen-bonding and dispersion-dominated systems or non-parallelity across dissociation curves. Moreover, when benchmarking accuracy is desirable but gold-standard computations are unaffordable, this work recommends silver-standard [DW-CCSD(T**)-F12/aug-cc-pVDZ] and bronze-standard [MP2C-F12/aug-cc-pVDZ] model chemistries, which support accuracies of 0.05 and 0.16 kcal/mol and efficiencies of 97.3 and 5.5 h for adenine·thymine, respectively. Choice comparisons of wavefunction results with the best symmetry-adapted perturbation theory [T. M. Parker, L. A. Burns, R. M. Parrish, A. G. Ryno, and C. D. Sherrill, J. Chem. Phys. 140, 094106 (2014)] and density functional theory [L. A. Burns, Á. Vázquez-Mayagoitia, B. G. Sumpter, and C. D. Sherrill, J. Chem. Phys. 134, 084107 (2011)] methods previously studied for these databases are provided for readers' guidance.

  13. Complexes of type C6H7+.L (L = N2 and CO2) studied by explicitly correlated coupled cluster theory

    NASA Astrophysics Data System (ADS)

    Botschwina, Peter; Oswald, Rainer

    2012-05-01

    Complexes of the benzenium ion (C_6 H_7^ +) with N2 or CO2 have been studied by explicitly correlated coupled cluster theory at the CCSD(T)-F12x (x = a, b) level [T. B. Adler et al., J. Chem. Phys. 127, 221106 (2007), 10.1063/1.2817618] and the double-hybrid density functional B2PLYP-D [T. Schwabe and S. Grimme, Phys. Chem. Chem. Phys. 9, 3397 (2007), 10.1039/b704725h]. Improved harmonic vibrational wavenumbers for C_6 H_7^ + have been obtained by CCSD(T*)-F12a calculations with the VTZ-F12 basis set. Combining them with previous B2PLYP-D anharmonic contributions we arrive at anharmonic wavenumbers which are in excellent agreement with recent experimental data from p-H2 matrix isolation IR spectroscopy [M. Bahou et al., J. Chem. Phys. 136, 154304 (2012), 10.1063/1.3703502]. The energetically most favourable conformer of C_6 H_7^ +.N2 shows a π-bonded structure similar to C_6 H_7^ +.Rg (Rg = Ne, Ar) [P. Botschwina and R. Oswald, J. Phys. Chem. A 115, 13664 (2011), 10.1021/jp207905t] with De ≈ 870 cm-1. For C_6 H_7^ +.CO2, a slightly lower energy is calculated for a conformer with the CO2 ligand lying in the ring-plane of the C_6 H_7^ + moiety (De ≈ 1508 cm-1). It may be discriminated from other conformers through a strong band predicted at 1218 cm-1, red-shifted by 21 cm-1 from the corresponding band of free C_6 H_7^ +.

  14. Complexes of type C6H7(+)·L (L = N2 and CO2) studied by explicitly correlated coupled cluster theory.

    PubMed

    Botschwina, Peter; Oswald, Rainer

    2012-05-28

    Complexes of the benzenium ion (C(6)H(7)(+)) with N(2) or CO(2) have been studied by explicitly correlated coupled cluster theory at the CCSD(T)-F12x (x = a, b) level [T. B. Adler et al., J. Chem. Phys. 127, 221106 (2007)] and the double-hybrid density functional B2PLYP-D [T. Schwabe and S. Grimme, Phys. Chem. Chem. Phys. 9, 3397 (2007)]. Improved harmonic vibrational wavenumbers for C(6)H(7)(+) have been obtained by CCSD(T∗)-F12a calculations with the VTZ-F12 basis set. Combining them with previous B2PLYP-D anharmonic contributions we arrive at anharmonic wavenumbers which are in excellent agreement with recent experimental data from p-H(2) matrix isolation IR spectroscopy [M. Bahou et al., J. Chem. Phys. 136, 154304 (2012)]. The energetically most favourable conformer of C(6)H(7)(+)·N(2) shows a π-bonded structure similar to C(6)H(7)(+)·Rg (Rg = Ne, Ar) [P. Botschwina and R. Oswald, J. Phys. Chem. A 115, 13664 (2011)] with D(e) ≈ 870 cm(-1). For C(6)H(7)(+)·CO(2), a slightly lower energy is calculated for a conformer with the CO(2) ligand lying in the ring-plane of the C(6)H(7)(+) moiety (D(e) ≈ 1508 cm(-1)). It may be discriminated from other conformers through a strong band predicted at 1218 cm(-1), red-shifted by 21 cm(-1) from the corresponding band of free C(6)H(7)(+). PMID:22667554

  15. Characterization of Zn(q+)-imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree-Fock methods.

    PubMed

    Boussouf, K; Boulmene, R; Prakash, M; Komiha, N; Taleb, M; Mogren Al-Mogren, M; Hochlaf, M

    2015-06-14

    In the present work, we investigate the bonding, structures, stability and spectra of the Zn(q+)Im (where q = 0, 1, and 2) complexes, which are zeolitic imidazolate frameworks (ZIFs) and Zn-enzyme sub-units. Through a benchmark work, we used density functional theory (DFT) with dispersion correction and standard and explicitly correlated ab initio methods. For neutral Zn(0)Im, we found two stable weakly bound forms: (i) a stacked ferrocene-like complex and (ii) a planar σ-type complex. This is the first report of the Zn(0) organic compound with a stacked ferrocene-like structure. The most stable isomers of the ionic species consist of σ-type bonded complexes. The role of various types of covalent and noncovalent interactions within these complexes is discussed after performing vibrational, NBO, charge and orbital analyses. For neutral species, van der Waals (vdWs) and charge transfer through covalent as well as noncovalent interactions are in action; whereas the bonding is dominated by charge transfer from Zn to Im within the ionic species. These findings are important to understand, at the microscopic level, the structure and the bonding within the ZIFs and the Zn-enzymes. Moreover, we establish the ability and reliability of M05-2X and PBE0 functionals for the simultaneous correct description of covalent and noncovalent interactions since this DFT leads to a close agreement with post-Hartree-Fock methods. The newly launched M11 functional is also suited for the description of noncovalent interactions. Therefore, M05-2X and PBE0 functionals are recommended for studying the larger complexes formed by Zn and Im, such as the ZIFs and Zn-enzymes. PMID:25920409

  16. Label-free all-electronic biosensing in microfluidic systems

    NASA Astrophysics Data System (ADS)

    Stanton, Michael A.

    Label-free, all-electronic detection techniques offer great promise for advancements in medical and biological analysis. Electrical sensing can be used to measure both interfacial and bulk impedance changes in conducting solutions. Electronic sensors produced using standard microfabrication processes are easily integrated into microfluidic systems. Combined with the sensitivity of radiofrequency electrical measurements, this approach offers significant advantages over competing biological sensing methods. Scalable fabrication methods also provide a means of bypassing the prohibitive costs and infrastructure associated with current technologies. We describe the design, development and use of a radiofrequency reflectometer integrated into a microfluidic system towards the specific detection of biologically relevant materials. We developed a detection protocol based on impedimetric changes caused by the binding of antibody/antigen pairs to the sensing region. Here we report the surface chemistry that forms the necessary capture mechanism. Gold-thiol binding was utilized to create an ordered alkane monolayer on the sensor surface. Exposed functional groups target the N-terminus, affixing a protein to the monolayer. The general applicability of this method lends itself to a wide variety of proteins. To demonstrate specificity, commercially available mouse anti- Streptococcus Pneumoniae monoclonal antibody was used to target the full-length recombinant pneumococcal surface protein A, type 2 strain D39 expressed by Streptococcus Pneumoniae. We demonstrate the RF response of the sensor to both the presence of the surface decoration and bound SPn cells in a 1x phosphate buffered saline solution. The combined microfluidic sensor represents a powerful platform for the analysis and detection of cells and biomolecules.

  17. Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

    NASA Astrophysics Data System (ADS)

    Sylvetsky, Nitai; Peterson, Kirk A.; Karton, Amir; Martin, Jan M. L.

    2016-06-01

    In the context of high-accuracy computational thermochemistry, the valence coupled cluster with all singles and doubles (CCSD) correlation component of molecular atomization energies presents the most severe basis set convergence problem, followed by the (T) component. In the present paper, we make a detailed comparison, for an expanded version of the W4-11 thermochemistry benchmark, between, on the one hand, orbital-based CCSD/AV{5,6}Z + d and CCSD/ACV{5,6}Z extrapolation, and on the other hand CCSD-F12b calculations with cc-pVQZ-F12 and cc-pV5Z-F12 basis sets. This latter basis set, now available for H-He, B-Ne, and Al-Ar, is shown to be very close to the basis set limit. Apparent differences (which can reach 0.35 kcal/mol for systems like CCl4) between orbital-based and CCSD-F12b basis set limits disappear if basis sets with additional radial flexibility, such as ACV{5,6}Z, are used for the orbital calculation. Counterpoise calculations reveal that, while total atomization energies with V5Z-F12 basis sets are nearly free of BSSE, orbital calculations have significant BSSE even with AV(6 + d)Z basis sets, leading to non-negligible differences between raw and counterpoise-corrected extrapolated limits. This latter problem is greatly reduced by switching to ACV{5,6}Z core-valence basis sets, or simply adding an additional zeta to just the valence orbitals. Previous reports that all-electron approaches like HEAT (high-accuracy extrapolated ab-initio thermochemistry) lead to different CCSD(T) limits than "valence limit + CV correction" approaches like Feller-Peterson-Dixon and Weizmann-4 (W4) theory can be rationalized in terms of the greater radial flexibility of core-valence basis sets. For (T) corrections, conventional CCSD(T)/AV{Q,5}Z + d calculations are found to be superior to scaled or extrapolated CCSD(T)-F12b calculations of similar cost. For a W4-F12 protocol, we recommend obtaining the Hartree-Fock and valence CCSD components from CCSD-F12b/cc-pV{Q,5}Z-F12

  18. Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

    PubMed

    Sylvetsky, Nitai; Peterson, Kirk A; Karton, Amir; Martin, Jan M L

    2016-06-01

    In the context of high-accuracy computational thermochemistry, the valence coupled cluster with all singles and doubles (CCSD) correlation component of molecular atomization energies presents the most severe basis set convergence problem, followed by the (T) component. In the present paper, we make a detailed comparison, for an expanded version of the W4-11 thermochemistry benchmark, between, on the one hand, orbital-based CCSD/AV{5,6}Z + d and CCSD/ACV{5,6}Z extrapolation, and on the other hand CCSD-F12b calculations with cc-pVQZ-F12 and cc-pV5Z-F12 basis sets. This latter basis set, now available for H-He, B-Ne, and Al-Ar, is shown to be very close to the basis set limit. Apparent differences (which can reach 0.35 kcal/mol for systems like CCl4) between orbital-based and CCSD-F12b basis set limits disappear if basis sets with additional radial flexibility, such as ACV{5,6}Z, are used for the orbital calculation. Counterpoise calculations reveal that, while total atomization energies with V5Z-F12 basis sets are nearly free of BSSE, orbital calculations have significant BSSE even with AV(6 + d)Z basis sets, leading to non-negligible differences between raw and counterpoise-corrected extrapolated limits. This latter problem is greatly reduced by switching to ACV{5,6}Z core-valence basis sets, or simply adding an additional zeta to just the valence orbitals. Previous reports that all-electron approaches like HEAT (high-accuracy extrapolated ab-initio thermochemistry) lead to different CCSD(T) limits than "valence limit + CV correction" approaches like Feller-Peterson-Dixon and Weizmann-4 (W4) theory can be rationalized in terms of the greater radial flexibility of core-valence basis sets. For (T) corrections, conventional CCSD(T)/AV{Q,5}Z + d calculations are found to be superior to scaled or extrapolated CCSD(T)-F12b calculations of similar cost. For a W4-F12 protocol, we recommend obtaining the Hartree-Fock and valence CCSD components from CCSD-F12b/cc-pV{Q,5}Z-F12

  19. All-electron double zeta basis sets for the lanthanides: Application in atomic and molecular property calculations

    NASA Astrophysics Data System (ADS)

    Jorge, F. E.; Martins, L. S. C.; Franco, M. L.

    2016-01-01

    Segmented all-electron basis sets of valence double zeta quality plus polarization functions (DZP) for the elements from Ce to Lu are generated to be used with the non-relativistic and Douglas-Kroll-Hess (DKH) Hamiltonians. At the B3LYP level, the DZP-DKH atomic ionization energies and equilibrium bond lengths and atomization energies of the lanthanide trifluorides are evaluated and compared with benchmark theoretical and experimental data reported in the literature. In general, this compact size set shows to have a regular, efficient, and reliable performance. It can be particularly useful in molecular property calculations that require explicit treatment of the core electrons.

  20. Direct non-Born-Oppenheimer variational calculations of all bound vibrational states corresponding to the first rotational excitation of D{sub 2} performed with explicitly correlated all-particle Gaussian functions

    SciTech Connect

    Sharkey, Keeper L.; Kirnosov, Nikita; Adamowicz, Ludwik

    2015-05-07

    Direct variational calculations where the Born-Oppenheimer approximation is not assumed are done for all rovibrational states of the D{sub 2} molecule corresponding to first excited rotational level (the N = 1 states). All-particle explicitly correlated Gaussian basis functions are used in the calculations. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The results allow to determine the ortho-para spin isomerization energies as a function of the vibrational quantum number.

  1. Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations

    SciTech Connect

    Webster, R. Harrison, N. M.; Bernasconi, L.

    2015-06-07

    We present a study of the electronic and optical properties of a series of alkali halide crystals AX, with A = Li, Na, K, Rb and X = F, Cl, Br based on a recent implementation of hybrid-exchange time-dependent density functional theory (TD-DFT) (TD-B3LYP) in the all-electron Gaussian basis set code CRYSTAL. We examine, in particular, the impact of basis set size and quality on the prediction of the optical gap and exciton binding energy. The formation of bound excitons by photoexcitation is observed in all the studied systems and this is shown to be correlated to specific features of the Hartree-Fock exchange component of the TD-DFT response kernel. All computed optical gaps and exciton binding energies are however markedly below estimated experimental and, where available, 2-particle Green’s function (GW-Bethe-Salpeter equation, GW-BSE) values. We attribute this reduced exciton binding to the incorrect asymptotics of the B3LYP exchange correlation ground state functional and of the TD-B3LYP response kernel, which lead to a large underestimation of the Coulomb interaction between the excited electron and hole wavefunctions. Considering LiF as an example, we correlate the asymptotic behaviour of the TD-B3LYP kernel to the fraction of Fock exchange admixed in the ground state functional c{sub HF} and show that there exists one value of c{sub HF} (∼0.32) that reproduces at least semi-quantitatively the optical gap of this material.

  2. Ortho-para nuclear-spin isomerization energies for all bound vibrational states of ditritium (T2) from non-Born-Oppenheimer variational calculations performed with explicitly correlated all-particle Gaussian functions

    NASA Astrophysics Data System (ADS)

    Kirnosov, Nikita; Sharkey, Keeper L.; Adamowicz, Ludwik

    2015-11-01

    Direct variational calculations, where the Born-Oppenheimer (BO) approximation is not assumed, are performed for all 26 bound rovibrational states corresponding to the lowest rotational excitation (i.e. the N = 1 states) of the tritium molecule (T2). The non-BO energies are used to determine the ortho-para isomerization energies. All-particle explicitly correlated Gaussian basis functions are employed in the calculations and over 11 000 Gaussians independently generated for each state are used. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The non-BO wave functions are used to calculate expectation values of the inter-particle distances and the triton-triton correlation functions.

  3. Making Programming Knowledge Explicit.

    ERIC Educational Resources Information Center

    Navrat, Pavol; Rozinajova, Viera

    1993-01-01

    Addresses the question of how to write computer programs using explicit knowledge and rules-based systems. Highlights include the knowledge representation tool; the knowledge base on programming; and results of experiments that tested the system. Appendices include the set of rules for the experimental knowledge base and details of two…

  4. Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach II.

    PubMed

    Storchi, Loriano; Rampino, Sergio; Belpassi, Leonardo; Tarantelli, Francesco; Quiney, Harry M

    2013-12-10

    We propose a new complete memory-distributed algorithm, which significantly improves the parallel implementation of the all-electron four-component Dirac-Kohn-Sham (DKS) module of BERTHA (J. Chem. Theory Comput. 2010, 6, 384). We devised an original procedure for mapping the DKS matrix between an efficient integral-driven distribution, guided by the structure of specific G-spinor basis sets and by density fitting algorithms, and the two-dimensional block-cyclic distribution scheme required by the ScaLAPACK library employed for the linear algebra operations. This implementation, because of the efficiency in the memory distribution, represents a leap forward in the applicability of the DKS procedure to arbitrarily large molecular systems and its porting on last-generation massively parallel systems. The performance of the code is illustrated by some test calculations on several gold clusters of increasing size. The DKS self-consistent procedure has been explicitly converged for two representative clusters, namely Au20 and Au34, for which the density of electronic states is reported and discussed. The largest gold cluster uses more than 39k basis functions and DKS matrices of the order of 23 GB. PMID:26592273

  5. On the equilibrium structures of the complexes H2C3H+ · Ar and c-C3H3(+) · Ar: results of explicitly correlated coupled cluster calculations.

    PubMed

    Botschwina, Peter; Oswald, Rainer

    2011-01-28

    Explicitly correlated coupled cluster theory at the CCSD(T)-F12x (x = a, b) level [T. B. Adler et al., J. Chem. Phys. 127, 221106 (2007)] has been employed in a study of the potential energy surfaces for the complexes H(2)C(3)H(+) · Ar and c-C(3)H(3)(+) · Ar. For the former complex, a pronounced minimum with C(s) symmetry was found (D(e) ≈ 780 cm(-1)), well below the local "H-bound" minimum with C(2v) symmetry (D(e) ≈ 585 cm(-1)). The absorption at 3238 cm(-1) found in the recent infrared photodissociation spectra [A. M. Ricks et al., J. Chem. Phys. 132, 051101 (2010)] is, thus, interpreted as an essentially free acetylenic CH stretching vibration of the propargyl cation. A global minimum of C(s) symmetry was also obtained for c-C(3)H(3)(+) (D(e) ≈ 580 cm(-1)), but the energy difference with respect to the local C(2v) minimum is only 54 cm(-1). PMID:21280723

  6. Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2.

    PubMed

    Huang, Xinchuan; Valeev, Edward F; Lee, Timothy J

    2010-12-28

    One-particle basis set extrapolation is compared with one of the new R12 methods for computing highly accurate quartic force fields (QFFs) and spectroscopic data, including molecular structures, rotational constants, and vibrational frequencies for the H(2)O, N(2)H(+), NO(2)(+), and C(2)H(2) molecules. In general, agreement between the spectroscopic data computed from the best R12 and basis set extrapolation methods is very good with the exception of a few parameters for N(2)H(+) where it is concluded that basis set extrapolation is still preferred. The differences for H(2)O and NO(2)(+) are small and it is concluded that the QFFs from both approaches are more or less equivalent in accuracy. For C(2)H(2), however, a known one-particle basis set deficiency for C-C multiple bonds significantly degrades the quality of results obtained from basis set extrapolation and in this case the R12 approach is clearly preferred over one-particle basis set extrapolation. The R12 approach used in the present study was modified in order to obtain high precision electronic energies, which are needed when computing a QFF. We also investigated including core-correlation explicitly in the R12 calculations, but conclude that current approaches are lacking. Hence core-correlation is computed as a correction using conventional methods. Considering the results for all four molecules, it is concluded that R12 methods will soon replace basis set extrapolation approaches for high accuracy electronic structure applications such as computing QFFs and spectroscopic data for comparison to high-resolution laboratory or astronomical observations, provided one uses a robust R12 method as we have done here. The specific R12 method used in the present study, CCSD(T)(R12), incorporated a reformulation of one intermediate matrix in order to attain machine precision in the electronic energies. Final QFFs for N(2)H(+) and NO(2)(+) were computed, including basis set extrapolation, core-correlation, scalar

  7. All-electronic line width reduction in a semiconductor diode laser using a crystalline microresonator

    NASA Astrophysics Data System (ADS)

    Rury, Aaron S.; Mansour, Kamjou; Yu, Nan

    2015-07-01

    This study examines the capability to significantly suppress the frequency noise of a semiconductor distributed feedback diode laser using a universally applicable approach: a combination of a high-Q crystalline whispering gallery mode microresonator reference and the Pound-Drever-Hall locking scheme using an all-electronic servo loop. An out-of-loop delayed self-heterodyne measurement system demonstrates the ability of this approach to reduce a test laser's absolute line width by nearly a factor of 100. In addition, in-loop characterization of the laser stabilized using this method demonstrates a 1-kHz residual line width with reference to the resonator frequency. Based on these results, we propose that utilization of an all-electronic loop combined with the use of the wide transparency window of crystalline materials enable this approach to be readily applicable to diode lasers emitting in other regions of the electromagnetic spectrum, especially in the UV and mid-IR.

  8. All-electron time-dependent density functional theory with finite elements: time-propagation approach.

    PubMed

    Lehtovaara, Lauri; Havu, Ville; Puska, Martti

    2011-10-21

    We present an all-electron method for time-dependent density functional theory which employs hierarchical nonuniform finite-element bases and the time-propagation approach. The method is capable of treating linear and nonlinear response of valence and core electrons to an external field. We also introduce (i) a preconditioner for the propagation equation, (ii) a stable way to implement absorbing boundary conditions, and (iii) a new kind of absorbing boundary condition inspired by perfectly matched layers. PMID:22029294

  9. Explicit Fourier wavefield operators

    NASA Astrophysics Data System (ADS)

    Ferguson, R. J.; Margrave, G. F.

    2006-04-01

    Explicit wavefield extrapolators are based on direct analytic mathematical formulae that express the output as an extrapolation operator acting on the input, while implicit methods usually require the calculation of the numerical inverse of a matrix to obtain the output. Typically, explicit methods are faster than implicit methods, and they often give more insight into the physics of the wave propagation, but they often suffer from instability. Four different explicit extrapolators based on Fourier theory are presented and analysed. They are: PS (ordinary phase shift), GPSPI (generalized phase shift plus interpolation), NSPS (non-stationary phase shift) and SNPS (symmetric non-stationary phase shift). A formal proof is given that NSPS in a direction orthogonal to the velocity gradient is the mathematical adjoint process to GPSPI in the opposite direction. This motivates the construction of SNPS that combines NSPS and GPSPI in a symmetric fashion. This symmetry (under interchange of input and output lateral coordinates) is required by reciprocity arguments. PS and SNPS are symmetric while NSPS and GPSPI are not. A numerical stability study using SVD (singular value decomposition) shows that all of these extrapolators can become unstable for strong lateral velocity gradients. Unstable operators allow amplitudes to grow non-physically in a recursion. Stability is enhanced by introducing a small (~3 per cent) imaginary component to the velocities. This causes a numerical attenuation that tends to stabilize the operators but does not address the cause of the instability. For the velocity model studied (a very challenging case) GPSPI and NSPS have exactly the same instability while SNPS is always more stable. Instability manifests in a complicated way as a function of extrapolation step size, frequency, velocity gradient, and strength of numerical attenuation. The SNPS operator can be stabilized over a wide range of conditions with considerably less attenuation than is

  10. Explicit superconic curves.

    PubMed

    Cho, Sunggoo

    2016-09-01

    Conics and Cartesian ovals are extremely important curves in various fields of science. In addition, aspheric curves based on conics are useful in optical design. Superconic curves, recently suggested by Greynolds, are extensions of both conics and Cartesian ovals and have been applied to optical design. However, they are not extensions of aspheric curves based on conics. In this work, we investigate another type of superconic curves. These superconic curves are extensions of not only conics and Cartesian ovals but also aspheric curves based on conics. Moreover, these are represented in explicit form, while Greynolds's superconic curves are in implicit form. PMID:27607506

  11. The explicit token store

    SciTech Connect

    Culler, D.E. ); Papadopoulos, G.M. )

    1990-12-01

    This paper presents an unusually simple approach to dynamic dataflow execution, called the Explicit Token Store (ETS) architecture, and its current realization in Monsoon. The essence of dynamic dataflow execution is captured by a simple transition on state bits associated with storage local to a processor. Low-level storage management is performed by the compiler in assigning nodes to slots in an activation frame, rather than dynamically in hardware. The processor is simple, highly pipelined, and quite general. There is exactly one instruction executed for each action on the dataflow graph. Thus, the machine-oriented ETS model provides new insight into the real cost of direct execution of dataflow graphs.

  12. Locally Refined Multigrid Solution of the All-Electron Kohn-Sham Equation.

    PubMed

    Cohen, Or; Kronik, Leeor; Brandt, Achi

    2013-11-12

    We present a fully numerical multigrid approach for solving the all-electron Kohn-Sham equation in molecules. The equation is represented on a hierarchy of Cartesian grids, from coarse ones that span the entire molecule to very fine ones that describe only a small volume around each atom. This approach is adaptable to any type of geometry. We demonstrate it for a variety of small molecules and obtain high accuracy agreement with results obtained previously for diatomic molecules using a prolate-spheroidal grid. We provide a detailed presentation of the numerical methodology and discuss possible extensions of this approach. PMID:26583393

  13. Ultra reliable infrared absorption water vapor detection through the all-electronic feedback stabilization

    NASA Astrophysics Data System (ADS)

    Zhu, C. G.; Chang, J.; Wang, P. P.; Wang, Q.; Wei, W.; Tian, J. Q.; Chang, H. T.; Liu, X. Z.; Zhang, S. S.

    2014-03-01

    Single-beam balanced radiometric detection (BRD) system with all-electronic feedback stabilization has been proposed for high reliability water vapor detection under rough environmental conditions, which is insensitive to the fluctuation of transmission loss of light. The majority of photocurrent attenuation caused by the optical loss can be effectively compensated by automatically adjusting the splitting ratio of probe photocurrent. Based on the Ebers-Moll model, we present a theoretical analysis which can be suppressed the photocurrent attenuation caused by optical loss from 0.5552 dB to 0.0004 dB by using the all-electronic feedback stabilization. The deviation of the single-beam BRD system is below 0.29% with the bending loss of 0.31 dB in fiber, which is obviously lower than the dual-beam BRD system (5.96%) and subtraction system (11.3%). After averaging and filtering, the absorption sensitivity of water vapor at 1368.597 nm has been demonstrated, which is 7.368×10-6.

  14. Threshold photoelectron spectroscopy of the methyl radical isotopomers, CH3, CH2D, CHD2 and CD3: synergy between VUV synchrotron radiation experiments and explicitly correlated coupled cluster calculations.

    PubMed

    Cunha de Miranda, Bárbara K; Alcaraz, Christian; Elhanine, Mohamed; Noller, Bastian; Hemberger, Patrick; Fischer, Ingo; Garcia, Gustavo A; Soldi-Lose, Héloïse; Gans, Bérenger; Mendes, Luiz A Vieira; Boyé-Péronne, Séverine; Douin, Stéphane; Zabka, Jan; Botschwina, Peter

    2010-04-15

    Threshold photoelectron spectra (TPES) of the isotopomers of the methyl radical (CH(3), CH(2)D, CHD(2), and CD(3)) have been recorded in the 9.5-10.5 eV VUV photon energy range using third generation synchrotron radiation to investigate the vibrational spectroscopy of the corresponding cations at a 7-11 meV resolution. A threshold photoelectron-photoion coincidence (TPEPICO) spectrometer based on velocity map imaging and Wiley-McLaren time-of-flight has been used to simultaneously record the TPES of several radical species produced in a Ar-seeded beam by dc flash-pyrolysis of nitromethane (CH(x)D(y)NO(2), x + y = 3). Vibrational bands belonging to the symmetric stretching and out-of-plane bending modes have been observed and P, Q, and R branches have been identified in the analysis of the rotational profiles. Vibrational configuration interaction (VCI), in conjunction with near-equilibrium potential energy surfaces calculated by the explicitly correlated coupled cluster method CCSD(T*)-F12a, is used to calculate vibrational frequencies for the four radical isotopomers and the corresponding cations. Agreement with data from high-resolution IR spectroscopy is very good and a large number of predictions is made. In particular, the calculated wavenumbers for the out-of-plane bending vibrations, nu(2)(CH(3)(+)) = 1404 cm(-1), nu(4)(CH(2)D(+)) = 1308 cm(-1), nu(4)(CHD(2)(+)) = 1205 cm(-1), and nu(2)(CD(3)(+)) = 1090 cm(-1), should be accurate to ca. 2 cm(-1). Additionally, computed Franck-Condon factors are used to estimate the importance of autoionization relative to direct ionization. The chosen models globally account for the observed transitions, but in contrast to PES spectroscopy, evidence for rotational and vibrational autoionization is found. It is shown that state-selected methyl cations can be produced by TPEPICO spectroscopy for ion-molecule reaction studies, which are very important for the understanding of the planetary ionosphere chemistry. PMID:20218643

  15. 31 CFR 370.35 - Does the Bureau of the Public Debt accept all electronically signed transaction requests?

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... Public Debt accept all electronically signed transaction requests? An electronic signature will not be... accept all electronically signed transaction requests? 370.35 Section 370.35 Money and Finance: Treasury... PUBLIC DEBT ELECTRONIC TRANSACTIONS AND FUNDS TRANSFERS RELATING TO UNITED STATES SECURITIES...

  16. Increasing the detection speed of an all-electronic real-time biosensor.

    PubMed

    Leyden, Matthew R; Messinger, Robert J; Schuman, Canan; Sharf, Tal; Remcho, Vincent T; Squires, Todd M; Minot, Ethan D

    2012-03-01

    Biosensor response time, which depends sensitively on the transport of biomolecules to the sensor surface, is a critical concern for future biosensor applications. We have fabricated carbon nanotube field-effect transistor biosensors and quantified protein binding rates onto these nanoelectronic sensors. Using this experimental platform we test the effectiveness of a protein repellent coating designed to enhance protein flux to the all-electronic real-time biosensor. We observe a 2.5-fold increase in the initial protein flux to the sensor when upstream binding sites are blocked. Mass transport modelling is used to calculate the maximal flux enhancement that is possible with this strategy. Our results demonstrate a new methodology for characterizing nanoelectronic biosensor performance, and demonstrate a mass transport optimization strategy that is applicable to a wide range of microfluidic based biosensors. PMID:22252647

  17. Magnetic susceptibility of semiconductors by an all-electron first-principles approach

    SciTech Connect

    Ohno, K. |; Mauri, F.; Louie, S.G. |

    1997-07-01

    The magnetic susceptibility ({chi}) of the semiconductors (diamond, Si, GaAs, and GaP) and of the inert-gas solids (Ne, Ar, and Kr) are evaluated within density-functional theory in the local-density approximation, using a mixed-basis all-electron approach. In Si, GaAs, GaP, Ar, and Kr, the contribution of core electrons to {chi} is comparable to that of valence electrons. However, our results show that the contribution associated with the core states is independent of the chemical environment and can be computed from the isolated atoms. Moreover, our results indicate that the use of a {open_quotes}scissor operator{close_quotes} does not improve the agreement of the theoretical {chi} with experiments. {copyright} {ital 1997} {ital The American Physical Society}

  18. Atomic force calculations within the all-electron FLAPW method: Treatment of core states and discontinuities at the muffin-tin sphere boundary

    NASA Astrophysics Data System (ADS)

    Klüppelberg, Daniel A.; Betzinger, Markus; Blügel, Stefan

    2015-01-01

    We analyze the accuracy of the atomic force within the all-electron full-potential linearized augmented plane-wave (FLAPW) method using the force formalism of Yu et al. [Phys. Rev. B 43, 6411 (1991), 10.1103/PhysRevB.43.6411]. A refinement of this formalism is presented that explicitly takes into account the tail of high-lying core states leaking out of the muffin-tin sphere and considers the small discontinuities of LAPW wave function, density, and potential at the muffin-tin sphere boundaries. For MgO and EuTiO3 it is demonstrated that these amendments substantially improve the acoustic sum rule and the symmetry of the force constant matrix. Sum rule and symmetry are realized with an accuracy of μ Htr /aB .

  19. Structure, stability, depolarized light scattering, and vibrational spectra of fullerenols from all-electron density-functional-theory calculations

    NASA Astrophysics Data System (ADS)

    Rivelino, Roberto; Malaspina, Thaciana; Fileti, Eudes E.

    2009-01-01

    We have investigated the stability, electronic properties, Rayleigh (elastic), and Raman (inelastic) depolarization ratios, infrared and Raman absorption vibrational spectra of fullerenols [C60(OH)n] with different degrees of hydroxylation by using all-electron density-functional-theory (DFT) methods. Stable arrangements of these molecules were found by means of full geometry optimizations using Becke’s three-parameter exchange functional with the Lee, Yang, and Parr correlation functional. This DFT level has been combined with the 6-31G(d,p) Gaussian-type basis set, as a compromise between accuracy and capability to treat highly hydroxylated fullerenes, e.g., C60(OH)36 . Thus, the molecular properties of fullerenols were systematically analyzed for structures with n=1 , 2, 3, 4, 8, 10, 16, 18, 24, 32, and 36. From the electronic structure analysis of these molecules, we have evidenced an important effect related to the weak chemical reactivity of a possible C60(OH)24 isomer. To investigate Raman scattering and the vibrational spectra of the different fullerenols, frequency calculations are carried out within the harmonic approximation. In this case a systematic study is only performed for n=1-4 , 8, 10, 16, 18, and 24. Our results give good agreements with the expected changes in the spectral absorptions due to the hydroxylation of fullerenes.

  20. All-electron mixed basis G W calculations of TiO2 and ZnO crystals

    NASA Astrophysics Data System (ADS)

    Zhang, Ming; Ono, Shota; Nagatsuka, Naoki; Ohno, Kaoru

    2016-04-01

    In transition metal oxide systems, there exists a serious discrepancy between the theoretical quasiparticle energies and the experimental photoemission energies. To improve the accuracy of electronic structure calculations for these systems, we use the all-electron mixed basis GW method, in which single-particle wave functions are accurately described by the linear combinations of plane waves and atomic orbitals. We adopt the full ω integration to evaluate the correlation part of the self-energy and compare the results with those obtained by plasmon pole models. We present the quasiparticle energies and band gap of titanium dioxide (TiO2) and zinc oxide (ZnO) within the one-shot GW approximation. The results are in reasonable agreement with experimental data in the case of TiO2 but underestimated by about 0.6-1.4 eV from experimental data in the case of ZnO, although our results are comparable to previous one-shot GW calculations. We also explain a new approach to perform ω integration very efficiently and accurately.

  1. The Explicit Teaching of Reading.

    ERIC Educational Resources Information Center

    Hancock, Joelie, Ed.

    Exploring the explicit teaching of reading, this book is the result of a group of Australian teachers who took a closer look at their teaching so that they could be clearer to their kindergarten through middle-school students. Chapter 1 is based on a presentation at a Saturday inservice program on explicit teaching. Chapters 2-9 were written by…

  2. All-electron Kohn–Sham density functional theory on hierarchic finite element spaces

    SciTech Connect

    Schauer, Volker; Linder, Christian

    2013-10-01

    In this work, a real space formulation of the Kohn–Sham equations is developed, making use of the hierarchy of finite element spaces from different polynomial order. The focus is laid on all-electron calculations, having the highest requirement onto the basis set, which must be able to represent the orthogonal eigenfunctions as well as the electrostatic potential. A careful numerical analysis is performed, which points out the numerical intricacies originating from the singularity of the nuclei and the necessity for approximations in the numerical setting, with the ambition to enable solutions within a predefined accuracy. In this context the influence of counter-charges in the Poisson equation, the requirement of a finite domain size, numerical quadratures and the mesh refinement are examined as well as the representation of the electrostatic potential in a high order finite element space. The performance and accuracy of the method is demonstrated in computations on noble gases. In addition the finite element basis proves its flexibility in the calculation of the bond-length as well as the dipole moment of the carbon monoxide molecule.

  3. Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations

    NASA Astrophysics Data System (ADS)

    Willand, Alex; Kvashnin, Yaroslav O.; Genovese, Luigi; Vázquez-Mayagoitia, Álvaro; Deb, Arpan Krishna; Sadeghi, Ali; Deutsch, Thierry; Goedecker, Stefan

    2013-03-01

    By adding a nonlinear core correction to the well established dual space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew-Burke-Ernzerhof [J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), 10.1103/PhysRevLett.77.3865] functional and demonstrate that they exhibit excellent accuracy. Our benchmarks for the G2-1 test set show average atomization energy errors of only half a kcal/mol. The pseudopotentials also remain highly reliable for high pressure phases of crystalline solids. When supplemented by empirical dispersion corrections [S. Grimme, J. Comput. Chem. 27, 1787 (2006), 10.1002/jcc.20495; S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010), 10.1063/1.3382344] the average error in the interaction energy between molecules is also about half a kcal/mol. The accuracy that can be obtained by these pseudopotentials in combination with a systematic basis set is well superior to the accuracy that can be obtained by commonly used medium size Gaussian basis sets in all-electron calculations.

  4. All-Electron Scalar Relativistic Calculations on the Adsorption of Small Gold Clusters Toward Methanol Molecule.

    PubMed

    Kuang, Xiang-Jun; Wang, Xin-Qiang; Liu, Gao-Bin

    2015-02-01

    Under the framework of DFT, an all-electron scalar relativistic calculation on the adsorption of Aun (n = 1-13) clusters toward methanol molecule has been performed with the generalized gradient approximation at PW91 level. Our calculation results reveal that the small gold cluster would like to bond with oxygen of methanol molecule at the edge of gold cluster plane. After adsorption, the chemical activities of hydroxyl group and methyl group are enhanced to some extent. The even-numbered AunCH3OH cluster with closed-shell electronic configuration is relatively more stable than the neighboring odd-numbered AunCH3OH cluster with open-shell electronic configuration. All the AunCH3OH clusters prefer low spin multiplicity (M = 1 for even-numbered AuNCH3OH clusters, M = 2 for odd-numbered AunCH3OH clusters) and the magnetic moments are mainly contributed by gold atoms. The odd-even alterations of magnetic moments and electronic configurations can be observed clearly and may be simply understood in terms of the electron pairing effect. PMID:26353643

  5. Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set.

    PubMed

    Paschoal, D; Guerra, C Fonseca; de Oliveira, M A L; Ramalho, T C; Dos Santos, H F

    2016-10-01

    Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the Pt-195 NMR chemical shift, are presented for Pt and all elements commonly found as Pt-ligands. The new basis sets identified as NMR-DKH were partially contracted as a triple-zeta doubly polarized scheme with all coefficients obtained from a Douglas-Kroll-Hess (DKH) second-order scalar relativistic calculation. The Pt-195 chemical shift was predicted through empirical models fitted to reproduce experimental data for a set of 183 Pt(II) complexes which NMR sign ranges from -1000 to -6000 ppm. Furthermore, the models were validated using a new set of 75 Pt(II) complexes, not included in the descriptive set. The models were constructed using non-relativistic Hamiltonian at density functional theory (DFT-PBEPBE) level with NMR-DKH basis set for all atoms. For the best model, the mean absolute deviation (MAD) and the mean relative deviation (MRD) were 150 ppm and 6%, respectively, for the validation set (75 Pt-complexes) and 168 ppm (MAD) and 5% (MRD) for all 258 Pt(II) complexes. These results were comparable with relativistic DFT calculation, 200 ppm (MAD) and 6% (MRD). © 2016 Wiley Periodicals, Inc. PMID:27510431

  6. Safety assessment of the conversion of toll plazas to all-electronic toll collection system.

    PubMed

    Abuzwidah, Muamer; Abdel-Aty, Mohamed

    2015-07-01

    Traditional mainline toll plaza (TMTP) is considered the most high-risk location on the toll roads. Conversion from TMTP or hybrid mainline toll plaza (HMTP) to an all-electronic toll collection (AETC) system has demonstrated measured improvement in traffic operations and environmental issues. However, there is a lack of research that quantifies the safety impacts of these new tolling systems. This study evaluated the safety effectiveness of the conversion from TMTP or HMTP to AETC system. An extensive data collection was conducted that included hundred mainline toll plazas located on more than 750 miles of toll roads in Florida. Various observational before-after studies including the empirical Bayes method were applied. The results indicated that the conversion from the TMTP to an AETC system resulted in an average crash reduction of 76, 75, and 68% for total, fatal-and-injury and property damage only (PDO) crashes, respectively; for rear end and lane change related (LCR) crashes the average reductions were 80 and 74%, respectively. The conversion from HMTP to AETC system enhanced traffic safety by reducing crashes by 24, 28 and 20% of total, fatal-and-injury, and PDO crashes respectively; also, for rear end and LCR crashes, the average reductions were 15 and 22%, respectively. Overall, this paper provided an up-to-date safety impact of using different toll collection systems. The results proved that the AETC system significantly improved traffic safety for all crash categories; and changed toll plazas from the highest risk on Expressways to be similar to regular segments. PMID:25909391

  7. All-electron scalar relativistic calculation of water molecule adsorption onto small gold clusters.

    PubMed

    Kuang, Xiang-Jun; Wang, Xin-Qiang; Liu, Gao-Bin

    2011-08-01

    An all-electron scalar relativistic calculation was performed on Au( n )H(2)O (n = 1-13) clusters using density functional theory (DFT) with the generalized gradient approximation at PW91 level. The calculation results reveal that, after adsorption, the small gold cluster would like to bond with oxygen and the H(2)O molecule prefers to occupy the single fold coordination site. Reflecting the strong scalar relativistic effect, Au( n ) geometries are distorted slightly but still maintain a planar structure. The Au-Au bond is strengthened and the H-O bond is weakened, as manifested by the shortening of the Au-Au bond-length and the lengthening of the H-O bond-length. The H-O-H bond angle becomes slightly larger. The enhancement of reactivity of the H(2)O molecule is obvious. The Au-O bond-lengths, adsorption energies, VIPs, HLGs, HOMO (LUMO) energy levels, charge transfers and the highest vibrational frequencies of the Au-O mode for Au( n )H(2)O clusters exhibit an obvious odd-even oscillation. The most favorable adsorption between small gold clusters and the H(2)O molecule takes place when the H(2)O molecule is adsorbed onto an even-numbered Au( n ) cluster and becomes an Au( n )H(2)O cluster with an even number of valence electrons. The odd-even alteration of magnetic moments is observed in Au( n )H(2)O clusters and may serve as material with a tunable code capacity of "0" and "1" by adsorbing a H(2)O molecule onto an odd or even-numbered small gold cluster. PMID:21140279

  8. All-electronic biosensing in microfluidics: bulk and surface impedance sensing

    NASA Astrophysics Data System (ADS)

    Fraikin, Jean-Luc

    All-electronic, impedance-based sensing techniques offer promising new routes for probing nanoscale biological processes. The ease with which electrical probes can be fabricated at the nanoscale and integrated into microfluidic systems, combined with the large bandwidth afforded by radiofrequency electrical measurement, gives electrical detection significant advantages over other sensing approaches. We have developed two microfluidic devices for impedance-based biosensing. The first is a novel radiofrequency (rf) field-effect transistor which uses the electrolytic Debye layer as its active element. We demonstrate control of the nm-thick Debye layer using an external gate voltage, with gate modulation at frequencies as high 5 MHz. We use this sensor to make quantitative measurements of the electric double-layer capacitance, including determining and controlling the potential of zero charge of the electrodes, a quantity of importance for electrochemistry and impedance-based biosensing. The second device is a microfluidic analyzer for high-throughput, label-free measurement of nanoparticles suspended in a fluid. We demonstrate detection and volumetric analysis of individual synthetic nanoparticles (<100 nm dia.) with sufficient throughput to analyze >500,000 particles/second, and are able to distinguish subcomponents of a polydisperse particle mixture with diameters larger than about 30-40 nm. We also demonstrate the rapid (seconds) size and titer analysis of unlabeled bacteriophage T7 (55-65 nm dia.) in both salt solution and mouse blood plasma, using ˜ 1 muL of analyte. Surprisingly, we find that the background of naturally-occurring nanoparticles in plasma have a power-law size distribution. The scalable fabrication of these instruments, and the simple electronics required for readout make them well-suited for practical applications.

  9. Exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory.

    PubMed

    Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian; Nabok, Dmitrii; Pavone, Pasquale; Rigamonti, Santiago; Sagmeister, Stephan; Werner, Ute; Draxl, Claudia

    2014-09-10

    Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G(0)W(0). Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more. PMID:25135665

  10. Explicit Substitutions and All That

    NASA Technical Reports Server (NTRS)

    Ayala-Rincon, Mauricio; Munoz, Cesar; Busnell, Dennis M. (Technical Monitor)

    2000-01-01

    Explicit substitution calculi are extensions of the Lambda-calculus where the substitution mechanism is internalized into the theory. This feature makes them suitable for implementation and theoretical study of logic-based tools such as strongly typed programming languages and proof assistant systems. In this paper we explore new developments on two of the most successful styles of explicit substitution calculi: the lambda(sigma)- and lambda(s(e))-calculi.

  11. Explicit Substitutions and All That

    NASA Technical Reports Server (NTRS)

    Ayala-Rincon, Mauricio; Munoz, Cesar

    2000-01-01

    Explicit substitution calculi are extensions of the lambda-calculus where the substitution mechanism is internalized into the theory. This feature makes them suitable for implementation and theoretical study of logic-based tools such as strongly typed programming languages and proof assistant systems. In this paper we explore new developments on two of the most successful styles of explicit substitution calculi: the lambda sigma- and lambda S(e)-calculi.

  12. All-electron topological insulator in InAs double wells

    NASA Astrophysics Data System (ADS)

    Erlingsson, Sigurdur I.; Egues, J. Carlos

    2015-01-01

    We show that electrons in ordinary III-V semiconductor double wells with an in-plane modulating periodic potential and interwell spin-orbit interaction are tunable topological insulators (TIs). Here the essential TI ingredients, namely, band inversion and the opening of an overall bulk gap in the spectrum arise, respectively, from (i) the combined effect of the double-well even-odd state splitting ΔSAS together with the superlattice potential and (ii) the interband Rashba spin-orbit coupling η . We corroborate our exact diagonalization results with an analytical nearly-free-electron description that allows us to derive an effective Bernevig-Hughes-Zhang model. Interestingly, the gate-tunable mass gap M drives a topological phase transition featuring a discontinuous Chern number at ΔSAS˜5.4 meV . Finally, we explicitly verify the bulk-edge correspondence by considering a strip configuration and determining not only the bulk bands in the nontopological and topological phases but also the edge states and their Dirac-like spectrum in the topological phase. The edge electronic densities exhibit peculiar spatial oscillations as they decay away into the bulk. For concreteness, we present our results for InAs-based wells with realistic parameters.

  13. Toward Accurate Modelling of Enzymatic Reactions: All Electron Quantum Chemical Analysis combined with QM/MM Calculation of Chorismate Mutase

    SciTech Connect

    Ishida, Toyokazu

    2008-09-17

    To further understand the catalytic role of the protein environment in the enzymatic process, the author has analyzed the reaction mechanism of the Claisen rearrangement of Bacillus subtilis chorismate mutase (BsCM). By introducing a new computational strategy that combines all-electron QM calculations with ab initio QM/MM modelings, it was possible to simulate the molecular interactions between the substrate and the protein environment. The electrostatic nature of the transition state stabilization was characterized by performing all-electron QM calculations based on the fragment molecular orbital technique for the entire enzyme.

  14. Moderators of the Relationship between Implicit and Explicit Evaluation

    PubMed Central

    Nosek, Brian A.

    2005-01-01

    Automatic and controlled modes of evaluation sometimes provide conflicting reports of the quality of social objects. This paper presents evidence for four moderators of the relationship between automatic (implicit) and controlled (explicit) evaluations. Implicit and explicit preferences were measured for a variety of object pairs using a large sample. The average correlation was r = .36, and 52 of the 57 object pairs showed a significant positive correlation. Results of multilevel modeling analyses suggested that: (a) implicit and explicit preferences are related, (b) the relationship varies as a function of the objects assessed, and (c) at least four variables moderate the relationship – self-presentation, evaluative strength, dimensionality, and distinctiveness. The variables moderated implicit-explicit correspondence across individuals and accounted for much of the observed variation across content domains. The resulting model of the relationship between automatic and controlled evaluative processes is grounded in personal experience with the targets of evaluation. PMID:16316292

  15. Asynchronous electro-optic sampling of all-electronically generated ultrashort voltage pulses

    NASA Astrophysics Data System (ADS)

    Füser, Heiko; Bieler, Mark; Ahmed, Sajjad; Verbeyst, Frans

    2015-02-01

    We measure the output of an electrical pulse generator with a repetition rate of 76 MHz employing a laser-based asynchronous sampling technique with an effective sampling frequency of 250 GHz. A best estimate of the resulting 13 ns long waveform is obtained from multiple waveform measurements, which are taken without any trigger event and subsequently aligned in time. This asynchronous sampling scheme can even be adopted in situations where small phase drifts between the electrical pulse generator and the laser occur, making synchronized sampling very difficult. In addition to accurate measurements, the proposed asynchronous measurement scheme allows for the construction of covariance matrices with full rank since a large number of time traces is acquired. Such matrices might reveal correlations which do not appear in low-rank matrices. We believe that the asynchronous sampling technique advocated in this paper will prove to be a valuable characterization tool covering an ultra-broadband frequency range from below 100 MHz to above 100 GHz.

  16. Hybrid functionals within the all-electron FLAPW method: Implementation and applications of PBE0

    NASA Astrophysics Data System (ADS)

    Betzinger, Markus; Friedrich, Christoph; Blügel, Stefan

    2010-05-01

    We present an efficient implementation of the Perdew-Burke-Ernzerhof hybrid functional PBE0 within the full-potential linearized augmented-plane-wave (FLAPW) method. The Hartree-Fock exchange term, which is a central ingredient of hybrid functionals, gives rise to a computationally expensive nonlocal potential in the one-particle Schrödinger equation. The matrix elements of this exchange potential are calculated with the help of an auxiliary basis that is constructed from products of FLAPW basis functions. By representing the Coulomb interaction in this basis the nonlocal exchange term becomes a Brillouin-zone sum over vector-matrix-vector products. The Coulomb matrix is calculated only once at the beginning of a self-consistent-field cycle. We show that it can be made sparse by a suitable unitary transformation of the auxiliary basis, which accelerates the computation of the vector-matrix-vector products considerably. Additionally, we exploit spatial and time-reversal symmetry to identify the nonvanishing exchange matrix elements in advance and to restrict the k summations for the nonlocal potential to an irreducible set of k points. Favorable convergence of the self-consistent-field cycle is achieved by a nested density-only and density-matrix iteration scheme. We discuss the convergence with respect to the parameters of our numerical scheme and show results for a variety of semiconductors and insulators, including the oxides ZnO, EuO, Al2O3 , and SrTiO3 , where the PBE0 hybrid functional improves the band gaps and the description of localized states in comparison with the PBE functional. Furthermore, we find that in contrast to conventional local exchange-correlation functionals ferromagnetic EuO is correctly predicted to be a semiconductor.

  17. The Complexity of Explicit Constructions

    NASA Astrophysics Data System (ADS)

    Santhanam, Rahul

    The existence of extremal combinatorial objects, such as Ramsey graphs and expanders, is often shown using the probabilistic method. It is folklore that pseudo-random generators can be used to obtain explicit constructions of these objects, if the test that the object is extremal can be implemented in polynomial time. In this talk, we pose several questions geared towards initiating a structural approach to the relationship between extremal combinatorics and computational complexity. One motivation for such an approach is to understand better why circuit lower bounds are hard. Another is to formalize connections between the two areas, so that progress in one leads automatically to progress in the other.

  18. Implicit and Explicit Learning of Languages.

    ERIC Educational Resources Information Center

    McDermott, James E.

    1999-01-01

    Discusses theoretical and practical issues connected with implicit and explicit learning of languages. Explicit learning is knowledge expressed in the form of rules or definitions; implicit knowledge can be inferred to exist because of observed performance but cannot be clearly described. Hypothesizes why explicit learning can lead to implicit…

  19. Neural Correlates of Contextual Cueing Are Modulated by Explicit Learning

    ERIC Educational Resources Information Center

    Westerberg, Carmen E.; Miller, Brennan B.; Reber, Paul J.; Cohen, Neal J.; Paller, Ken A.

    2011-01-01

    Contextual cueing refers to the facilitated ability to locate a particular visual element in a scene due to prior exposure to the same scene. This facilitation is thought to reflect implicit learning, as it typically occurs without the observer's knowledge that scenes repeat. Unlike most other implicit learning effects, contextual cueing can be…

  20. All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals

    NASA Astrophysics Data System (ADS)

    Knuth, Franz; Carbogno, Christian; Atalla, Viktor; Blum, Volker; Scheffler, Matthias

    2015-05-01

    We derive and implement the strain derivatives of the total energy of solids, i.e., the analytic stress tensor components, in an all-electron, numeric atom-centered orbital based density-functional formalism. We account for contributions that arise in the semi-local approximation (LDA/GGA) as well as in the generalized Kohn-Sham case, in which a fraction of exact exchange (hybrid functionals) is included. In this work, we discuss the details of the implementation including the numerical corrections for sparse integrations grids which allow to produce accurate results. We validate the implementation for a variety of test cases by comparing to strain derivatives performed via finite differences. Additionally, we include the detailed definition of the overlapping atom-centered integration formalism used in this work to obtain total energies and their derivatives.

  1. Speaking, Writing, and Explicit-Rule Knowledge: Toward an Understanding of How They Interrelate.

    ERIC Educational Resources Information Center

    Dykstra-Pruim, Pennylyn

    2003-01-01

    Investigated the relationship between writing performance and speaking performance in German as a foreign language learners through quantitative analysis of the variance and correlation among oral, written, and explicit rule abilities as evidenced in present-tense verbal morphology and syntax. Subjects performed an explicit rule grammar test and a…

  2. Parallel Explicit and Implicit Control of Reaching

    PubMed Central

    Mazzoni, Pietro; Wexler, Nancy S.

    2009-01-01

    Background Human movement can be guided automatically (implicit control) or attentively (explicit control). Explicit control may be engaged when learning a new movement, while implicit control enables simultaneous execution of multiple actions. Explicit and implicit control can often be assigned arbitrarily: we can simultaneously drive a car and tune the radio, seamlessly allocating implicit or explicit control to either action. This flexibility suggests that sensorimotor signals, including those that encode spatially overlapping perception and behavior, can be accurately segregated to explicit and implicit control processes. Methodology/Principal Findings We tested human subjects' ability to segregate sensorimotor signals to parallel control processes by requiring dual (explicit and implicit) control of the same reaching movement and testing for interference between these processes. Healthy control subjects were able to engage dual explicit and implicit motor control without degradation of performance compared to explicit or implicit control alone. We then asked whether segregation of explicit and implicit motor control can be selectively disrupted by studying dual-control performance in subjects with no clinically manifest neurologic deficits in the presymptomatic stage of Huntington's disease (HD). These subjects performed successfully under either explicit or implicit control alone, but were impaired in the dual-control condition. Conclusion/Significance The human nervous system can exert dual control on a single action, and is therefore able to accurately segregate sensorimotor signals to explicit and implicit control. The impairment observed in the presymptomatic stage of HD points to a possible crucial contribution of the striatum to the segregation of sensorimotor signals to multiple control processes. PMID:19847295

  3. Precise response functions in all-electron methods: Generalization to nonspherical perturbations and application to NiO

    NASA Astrophysics Data System (ADS)

    Betzinger, Markus; Friedrich, Christoph; Blügel, Stefan

    2013-08-01

    In a previous publication [Betzinger, Friedrich, Görling, and Blügel, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.85.245124 85, 245124 (2012)] we presented a technique to compute accurate all-electron response functions, e.g., the density response function, within the full-potential linearized augmented-plane-wave (FLAPW) method. Response contributions that are not captured (completely) within the finite Hilbert space spanned by the LAPW basis are taken into account by an incomplete-basis-set correction (IBC). The latter is based on a formal response of the basis functions themselves, which is derived by exploiting their dependence on the effective potential. Its construction requires the solution of radial differential equations, having the form of Sternheimer equations, by numerical integration. The approach includes a formally exact treatment of the response contribution from the core states. While we restricted the formalism to spherical perturbations in the previous work, we here generalize the formalism to nonspherical perturbations. The improvements are demonstrated with exact-exchange optimized-effective-potential (EXX-OEP) calculations of antiferromagnetic NiO. It is shown that with the generalized IBC a basis-set convergence is realized that is as fast as in density-functional theory calculations using standard local or semilocal functionals. The EXX-OEP band gap, magnetic moment, and spectral function of NiO are in substantially better agreement with experiment than results obtained from calculations with local and semilocal functionals.

  4. Advancing Efficient All-Electron Electronic Structure Methods Based on Numeric Atom-Centered Orbitals for Energy Related Materials

    NASA Astrophysics Data System (ADS)

    Blum, Volker

    This talk describes recent advances of a general, efficient, accurate all-electron electronic theory approach based on numeric atom-centered orbitals; emphasis is placed on developments related to materials for energy conversion and their discovery. For total energies and electron band structures, we show that the overall accuracy is on par with the best benchmark quality codes for materials, but scalable to large system sizes (1,000s of atoms) and amenable to both periodic and non-periodic simulations. A recent localized resolution-of-identity approach for the Coulomb operator enables O (N) hybrid functional based descriptions of the electronic structure of non-periodic and periodic systems, shown for supercell sizes up to 1,000 atoms; the same approach yields accurate results for many-body perturbation theory as well. For molecular systems, we also show how many-body perturbation theory for charged and neutral quasiparticle excitation energies can be efficiently yet accurately applied using basis sets of computationally manageable size. Finally, the talk highlights applications to the electronic structure of hybrid organic-inorganic perovskite materials, as well as to graphene-based substrates for possible future transition metal compound based electrocatalyst materials. All methods described here are part of the FHI-aims code. VB gratefully acknowledges contributions by numerous collaborators at Duke University, Fritz Haber Institute Berlin, TU Munich, USTC Hefei, Aalto University, and many others around the globe.

  5. Real-space electronic structure calculations with full-potential all-electron precision for transition metals

    NASA Astrophysics Data System (ADS)

    Ono, Tomoya; Heide, Marcus; Atodiresei, Nicolae; Baumeister, Paul; Tsukamoto, Shigeru; Blügel, Stefan

    2010-11-01

    We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density-functional theory for systems containing transition metals with a modest computational effort. By combining the advantages of the time-saving double-grid technique and the Fourier-filtering procedure for the projectors of pseudopotentials, we can overcome the egg box effect in the computations even for first-row elements and transition metals, which is a problem of the real-space finite-difference formalism. In order to demonstrate the potential power in terms of precision and applicability of the present scheme, we have carried out simulations to examine several bulk properties and structural energy differences between different bulk phases of transition metals and have obtained excellent agreement with the results of other precise first-principles methods such as a plane-wave-based PAW method and an all-electron full-potential linearized augmented plane-wave (FLAPW) method.

  6. ALL-ELECTRONIC DROPLET GENERATION ON-CHIP WITH REAL-TIME FEEDBACK CONTROL FOR EWOD DIGITIAL MICROFLUIDICS

    PubMed Central

    Gong, Jian; Kim, Chang-Jin “CJ”

    2009-01-01

    Electrowetting-on-dielectric (EWOD) actuation enables digital (or droplet) microfluidics where small packets of liquids are manipulated on a two-dimensional surface. Due to its mechanical simplicity and low energy consumption, EWOD holds particular promise for portable systems. To improve volume precision of the droplets, which is desired for quantitative applications such as biochemical assays, existing practices would require near-perfect device fabricaion and operation conditions unless the droplets are generated under feedback control by an extra pump setup off of the chip. In this paper, we develop an all-electronic (i.e., no ancillary pumping) real-time feedback control of on-chip droplet generation. A fast voltage modulation, capacitance sensing, and discrete-time PID feedback controller are integrated on the operating electronic board. A significant improvement is obtained in the droplet volume uniformity, compared with an open loop control as well as the previous feedback control employing an external pump. Furthermore, this new capability empowers users to prescribe the droplet volume even below the previously considered minimum, allowing, for example, 1:x (x < 1) mixing, in comparison to the previously considered n:m mixing (i.e., n and m unit droplets). PMID:18497909

  7. Validity of virial theorem in all-electron mixed basis density functional, Hartree-Fock, and GW calculations.

    PubMed

    Kuwahara, Riichi; Tadokoro, Yoichi; Ohno, Kaoru

    2014-08-28

    In this paper, we calculate kinetic and potential energy contributions to the electronic ground-state total energy of several isolated atoms (He, Be, Ne, Mg, Ar, and Ca) by using the local density approximation (LDA) in density functional theory, the Hartree-Fock approximation (HFA), and the self-consistent GW approximation (GWA). To this end, we have implemented self-consistent HFA and GWA routines in our all-electron mixed basis code, TOMBO. We confirm that virial theorem is fairly well satisfied in all of these approximations, although the resulting eigenvalue of the highest occupied molecular orbital level, i.e., the negative of the ionization potential, is in excellent agreement only in the case of the GWA. We find that the wave function of the lowest unoccupied molecular orbital level of noble gas atoms is a resonating virtual bound state, and that of the GWA spreads wider than that of the LDA and thinner than that of the HFA. PMID:25173006

  8. Implicit and Explicit Exercise and Sedentary Identity

    ERIC Educational Resources Information Center

    Berry, Tanya R.; Strachan, Shaelyn M.

    2012-01-01

    We examined the relationship between implicit and explicit "exerciser" and "sedentary" self-identity when activated by stereotypes. Undergraduate participants (N = 141) wrote essays about university students who either liked to exercise or engage in sedentary activities. This was followed by an implicit identity task and an explicit measure of…

  9. Thinking Styles in Implicit and Explicit Learning

    ERIC Educational Resources Information Center

    Xie, Qiuzhi; Gao, Xiangping; King, Ronnel B.

    2013-01-01

    This study investigated whether individual differences in thinking styles influence explicit and implicit learning. Eighty-seven university students in China participated in this study. Results indicated that performance in the explicit learning condition was positively associated with Type I thinking styles (i.e. legislative and liberal styles)…

  10. Implicit and Explicit Instruction of Spelling Rules

    ERIC Educational Resources Information Center

    Kemper, M. J.; Verhoeven, L.; Bosman, A. M. T.

    2012-01-01

    The study aimed to compare the differential effectiveness of explicit and implicit instruction of two Dutch spelling rules. Students with and without spelling disabilities were instructed a spelling rule either implicitly or explicitly in two experiments. Effects were tested in a pretest-intervention-posttest control group design. Experiment 1…

  11. Development of Implicit and Explicit Category Learning

    PubMed Central

    Huang-Pollock, Cynthia L.; Maddox, W. Todd; Karalunas, Sarah L.

    2011-01-01

    We present two studies that examine developmental differences in the implicit and explicit acquisition of category knowledge. College-attending adults consistently outperformed school-aged children on two separate information integration paradigms due to children’s more frequent use of an explicit rule-based strategy. Accuracy rates were also higher for adults on a unidimensional rule-based task due to children’s more frequent use of the irrelevant dimension to guide their behavior. Results across these two studies suggest that the ability to learn categorization structures may be dependent upon a child’s ability to inhibit output from the explicit system. PMID:21377688

  12. Spatially explicit methane inventory for Switzerland

    NASA Astrophysics Data System (ADS)

    Hiller, Rebecca; Bretscher, Daniel; DelSontro, Tonya; Eugster, Werner; Henne, Stephan; Henneberger, Ruth; Künzle, Thomas; Merbold, Lutz; Neininger, Bruno; Schellenberger, Andreas; Schroth, Martin; Buchmann, Nina; Brunner1, Dominik

    2013-04-01

    Spatially explicit greenhouse gas inventories are gaining in importance as a tool for policy makers to plan and control mitigation measures, and are a required input for atmospheric models used to relate atmospheric concentration measurements with upstream sources. In order to represent the high spatial heterogeneity in Switzerland, we compiled the national methane inventory into a 500 m x 500 m cadaster. In addition to the anthropogenic emissions reported to the United Nation Framework Convention on Climate Change (UNFCCC), we also included natural and semi-natural methane fluxes, i.e., emissions from lakes and reservoirs, wetlands, wild animals as well as forest uptake. Methane emissions were disaggregated according to geostatistical information about source location and extent. In Switzerland, highest methane emissions originate from the agricultural sector (152 Gg CH4 yr-1), followed by emissions from waste management (16 Gg CH4 yr-1) with highest contributions from landfills, and the energy sector (13 Gg CH4 yr-1) with highest contributions from the distribution of natural gas. Natural and semi-natural emissions only add a small amount (< 5%) to the total Swiss emissions. For validation, the bottom-up inventory was evaluated against methane concentrations measured from a small research aircraft (METAIR-DIMO) above the Swiss Plateau on 18 different days from May 2009 to August 2010 over. Source sensitivities of the air measured were determined by backward runs of the Lagrangian particle dispersion model FLEXPART-COSMO. Source sensitivities were multiplied with the methane inventory to derive simulated methane concentration time series. While the pattern of the variations can be reproduced well for some flight days (correlation coefficient up to 0.75), the amplitude of the variations for the simulated time series is underestimated by at least 20% suggesting an underestimation of CH4 emissions by the inventory, which is also concluded from inverse estimation

  13. Material model library for explicit numerical codes

    SciTech Connect

    Hofmann, R.; Dial, B.W.

    1982-08-01

    A material model logic structure has been developed which is useful for most explicit finite-difference and explicit finite-element Lagrange computer codes. This structure has been implemented and tested in the STEALTH codes to provide an example for researchers who wish to implement it in generically similar codes. In parallel with these models, material parameter libraries have been created for the implemented models for materials which are often needed in DoD applications.

  14. The self-organization of explicit attitudes.

    PubMed

    Wojnowicz, Michael T; Ferguson, Melissa J; Dale, Rick; Spivey, Michael J

    2009-11-01

    How do minds produce explicit attitudes over several hundred milliseconds? Speeded evaluative measures have revealed implicit biases beyond cognitive control and subjective awareness, yet mental processing may culminate in an explicit attitude that feels personally endorsed and corroborates voluntary intentions. We argue that self-reported explicit attitudes derive from a continuous, temporally dynamic process, whereby multiple simultaneously conflicting sources of information self-organize into a meaningful mental representation. While our participants reported their explicit (like vs. dislike) attitudes toward White versus Black people by moving a cursor to a "like" or "dislike" response box, we recorded streaming x- and y-coordinates from their hand-movement trajectories. We found that participants' hand-movement paths exhibited greater curvature toward the "dislike" response when they reported positive explicit attitudes toward Black people than when they reported positive explicit attitudes toward White people. Moreover, these trajectories were characterized by movement disorder and competitive velocity profiles that were predicted under the assumption that the deliberate attitudes emerged from continuous interactions between multiple simultaneously conflicting constraints. PMID:19818047

  15. Predictive models of implicit and explicit attitudes.

    PubMed

    Perugini, Marco

    2005-03-01

    Explicit attitudes have long been assumed to be central factors influencing behaviour. A recent stream of studies has shown that implicit attitudes, typically measured with the Implicit Association Test (IAT), can also predict a significant range of behaviours. This contribution is focused on testing different predictive models of implicit and explicit attitudes. In particular, three main models can be derived from the literature: (a) additive (the two types of attitudes explain different portion of variance in the criterion), (b) double dissociation (implicit attitudes predict spontaneous whereas explicit attitudes predict deliberative behaviour), and (c) multiplicative (implicit and explicit attitudes interact in influencing behaviour). This paper reports two studies testing these models. The first study (N = 48) is about smoking behaviour, whereas the second study (N = 109) is about preferences for snacks versus fruit. In the first study, the multiplicative model is supported, whereas the double dissociation model is supported in the second study. The results are discussed in light of the importance of focusing on different patterns of prediction when investigating the directive influence of implicit and explicit attitudes on behaviours. PMID:15901390

  16. Explicit versus spontaneous diffeomorphism breaking in gravity

    NASA Astrophysics Data System (ADS)

    Bluhm, Robert

    2015-03-01

    Gravitational theories with fixed background fields break local Lorentz and diffeomorphism invariance either explicitly or spontaneously. In the case of explicit breaking it is known that conflicts can arise between the dynamics and geometrical constraints, while spontaneous breaking evades this problem. It is for this reason that in the gravity sector of the Standard-Model extension (SME) it is assumed that the background fields (SME coefficients) originate from spontaneous symmetry breaking. However, in other examples, such as Chern-Simons gravity and massive gravity, diffeomorphism invariance is explicitly broken by the background fields, and the potential conflicts between the dynamics and geometry can be avoided in most cases. An analysis of how this occurs is given, and the conditions that are placed on the metric tensor and gravitational structure as a result of the presence of an explicit-breaking background are described. The gravity sector of the SME is then considered for the case of explicit breaking. However, it is found that a useful post-Newtonian limit is only obtained when the symmetry breaking is spontaneous.

  17. Superadditive correlation.

    PubMed

    Giraud, B G; Heumann, J M; Lapedes, A S

    1999-05-01

    The fact that correlation does not imply causation is well known. Correlation between variables at two sites does not imply that the two sites directly interact, because, e.g., correlation between distant sites may be induced by chaining of correlation between a set of intervening, directly interacting sites. Such "noncausal correlation" is well understood in statistical physics: an example is long-range order in spin systems, where spins which have only short-range direct interactions, e.g., the Ising model, display correlation at a distance. It is less well recognized that such long-range "noncausal" correlations can in fact be stronger than the magnitude of any causal correlation induced by direct interactions. We call this phenomenon superadditive correlation (SAC). We demonstrate this counterintuitive phenomenon by explicit examples in (i) a model spin system and (ii) a model continuous variable system, where both models are such that two variables have multiple intervening pathways of indirect interaction. We apply the technique known as decimation to explain SAC as an additive, constructive interference phenomenon between the multiple pathways of indirect interaction. We also explain the effect using a definition of the collective mode describing the intervening spin variables. Finally, we show that the SAC effect is mirrored in information theory, and is true for mutual information measures in addition to correlation measures. Generic complex systems typically exhibit multiple pathways of indirect interaction, making SAC a potentially widespread phenomenon. This affects, e.g., attempts to deduce interactions by examination of correlations, as well as, e.g., hierarchical approximation methods for multivariate probability distributions, which introduce parameters based on successive orders of correlation. PMID:11969452

  18. Facial structure is indicative of explicit support for prejudicial beliefs.

    PubMed

    Hehman, Eric; Leitner, Jordan B; Deegan, Matthew P; Gaertner, Samuel L

    2013-03-01

    We present three studies examining whether male facial width-to-height ratio (fWHR) is correlated with racial prejudice and whether observers are sensitive to fWHR when assessing prejudice in other people. Our results indicate that males with a greater fWHR are more likely to explicitly endorse racially prejudicial beliefs, though fWHR was unrelated to implicit bias. Participants evaluated targets with a greater fWHR as more likely to be prejudiced and accurately evaluated the degree to which targets reported prejudicial attitudes. Finally, compared with majority-group members, racial-minority participants reported greater motivation to accurately evaluate prejudice. This motivation mediated the relationship between minority- or majority-group membership and the accuracy of evaluations of prejudice, which indicates that motivation augments sensitivity to fWHR. Together, the results of these three studies demonstrate that fWHR is a reliable indicator of explicitly endorsed racial prejudice and that observers can use fWHR to accurately assess another person's explicit prejudice. PMID:23389425

  19. Accelerating an iterative process by explicit annihilation

    NASA Technical Reports Server (NTRS)

    Jespersen, D. C.; Buning, P. G.

    1983-01-01

    A slowly convergent stationary iterative process can be accelerated by explicitly annihilating (i.e., eliminating) the dominant eigenvector component of the error. The dominant eigenvalue or complex pair of eigenvalues can be estimated from the solution during the iteration. The corresponding eigenvector or complex pair of eigenvectors can then be annihilated by applying an explicit Richardson process over the basic iterative method. This can be done entirely in real arithmetic by analytically combining the complex conjugate annihilation steps. The technique is applied to an implicit algorithm for the calculation of two dimensional steady transonic flow over a circular cylinder using the equations of compressible inviscid gas dynamics. This demonstrates the use of explicit annihilation on a nonlinear problem.

  20. Accelerating an iterative process by explicit annihilation

    NASA Technical Reports Server (NTRS)

    Jespersen, D. C.; Buning, P. G.

    1985-01-01

    A slowly convergent stationary iterative process can be accelerated by explicitly annihilating (i.e., eliminating) the dominant eigenvector component of the error. The dominant eigenvalue or complex pair of eigenvalues can be estimated from the solution during the iteration. The corresponding eigenvector or complex pair of eigenvectors can then be annihilated by applying an explicit Richardson process over the basic iterative method. This can be done entirely in real arithmetic by analytically combining the complex conjugate annihilation steps. The technique is applied to an implicit algorithm for the calculation of two dimensional steady transonic flow over a circular cylinder using the equations of compressible inviscid gas dynamics. This demonstrates the use of explicit annihilation on a nonlinear problem.

  1. Electromagnetic Radiation under Explicit Symmetry Breaking

    NASA Astrophysics Data System (ADS)

    Sinha, Dhiraj; Amaratunga, Gehan A. J.

    2015-04-01

    We report our observation that radiation from a system of accelerating charges is possible only when there is explicit breaking of symmetry in the electric field in space within the spatial configuration of the radiating system. Under symmetry breaking, current within an enclosed area around the radiating structure is not conserved at a certain instant of time resulting in radiation in free space. Electromagnetic radiation from dielectric and piezoelectric material based resonators are discussed in this context. Finally, it is argued that symmetry of a resonator of any form can be explicitly broken to create a radiating antenna.

  2. Explicitly computing geodetic coordinates from Cartesian coordinates

    NASA Astrophysics Data System (ADS)

    Zeng, Huaien

    2013-04-01

    This paper presents a new form of quartic equation based on Lagrange's extremum law and a Groebner basis under the constraint that the geodetic height is the shortest distance between a given point and the reference ellipsoid. A very explicit and concise formulae of the quartic equation by Ferrari's line is found, which avoids the need of a good starting guess for iterative methods. A new explicit algorithm is then proposed to compute geodetic coordinates from Cartesian coordinates. The convergence region of the algorithm is investigated and the corresponding correct solution is given. Lastly, the algorithm is validated with numerical experiments.

  3. Explicit Form Focus Instruction: The Effects on Implicit and Explicit Knowledge of ESL Learners

    ERIC Educational Resources Information Center

    Ebadi, Mandana Rohollahzadeh; Saad, Mohd Rashid Mohd; Abedalaziz, Nabil

    2014-01-01

    The study examines the effect of explicit form focus instruction and specifically metalinguistic information feedback on the development of both implicit and explicit knowledge of adult English as a Second Language (ESL) learners. Ninety-one subjects at the lower intermediate level were carefully selected through placement test at one of the…

  4. Fantasies and Exposure to Sexually Explicit Magazines.

    ERIC Educational Resources Information Center

    Malamuth, Neil M.; McIlwraith, Robert D.

    1988-01-01

    Reports a study focusing on the relationship between frequency of exposure to sexually explicit magazines and the frequency of sexual and hostile-aggressive fantasies. Finds no significant relationships for "Playboy" readers, but "Penthouse" readership was best predicted by the interaction of sexual and hostile fantasies. (MS)

  5. From Asking to Answering: Making Questions Explicit

    ERIC Educational Resources Information Center

    Washington, Gene

    2006-01-01

    "From Asking To Answering: Making Questions Explicit" describes a pedagogical procedure the author has used in writing classes (expository, technical and creative) to help students better understand the purpose, and effect, of text-questions. It accomplishes this by means of thirteen discrete categories (e.g., CLAIMS, COMMITMENT, ANAPHORA, or…

  6. Sleep Enhances Explicit Recollection in Recognition Memory

    ERIC Educational Resources Information Center

    Drosopoulos, Spyridon; Wagner, Ullrich; Born, Jan

    2005-01-01

    Recognition memory is considered to be supported by two different memory processes, i.e., the explicit recollection of information about a previous event and an implicit process of recognition based on a contextual sense of familiarity. Both types of memory supposedly rely on distinct memory systems. Sleep is known to enhance the consolidation of…

  7. ECO 202: Explicit Expressions of Ecological Protection

    EPA Science Inventory

    A critical early step in conducting an ecological risk assessment is deciding explicitly which aspects of the environment will be selected for evaluation. This step is often challenging; for example, because of the remarkable diversity of species, ecological communities and ecol...

  8. Orchestrating Semiotic Resources in Explicit Strategy Instruction

    ERIC Educational Resources Information Center

    Shanahan, Lynn E.; Flury-Kashmanian, Caroline

    2014-01-01

    Research and pedagogical information provided to teachers on implementing explicit strategy instruction has primarily focused on teachers' speech, with limited attention to other modes of communication, such as gesture and artefacts. This interpretive case study investigates two teachers' use of different semiotic resources when introducing…

  9. Affective Objectives--Implicit or Explicit?

    ERIC Educational Resources Information Center

    Smith, Hayden R.; Enos, Donald F.

    The author discusses the importance of affective objectives in the educational process, and the difficulties in formulating, providing activities in, and evaluating the attainment of these objectives. A distinction is drawn between explicit objectives (those that should be revealed to the student) and implicit objectives (those that are…

  10. Explicit Instruction in Core Reading Programs

    ERIC Educational Resources Information Center

    Reutzel, D. Ray; Child, Angela; Jones, Cindy D.; Clark, Sarah K.

    2014-01-01

    The purpose of this study was to conduct a content analysis of the types and occurrences of explicit instructional moves recommended for teaching five essentials of effective reading instruction in grades 1, 3, and 5 core reading program teachers' editions in five widely marketed core reading programs. Guided practice was the most frequently…

  11. Explicit Instruction Elements in Core Reading Programs

    ERIC Educational Resources Information Center

    Child, Angela R.

    2012-01-01

    Classroom teachers are provided instructional recommendations for teaching reading from their adopted core reading programs (CRPs). Explicit instruction elements or what is also called instructional moves, including direct explanation, modeling, guided practice, independent practice, discussion, feedback, and monitoring, were examined within CRP…

  12. Implicit and explicit prejudice and interracial interaction.

    PubMed

    Dovidio, John F; Kawakami, Kerry; Gaertner, Samuel L

    2002-01-01

    The present research examined how implicit racial associations and explicit racial attitudes of Whites relate to behaviors and impressions in interracial interactions. Specifically, the authors examined how response latency and self-report measures predicted bias and perceptions of bias in verbal and nonverbal behavior exhibited by Whites while they interacted with a Black partner. As predicted, Whites' self-reported racial attitudes significantly predicted bias in their verbal behavior to Black relative to White confederates. Furthermore, these explicit attitudes predicted how much friendlier Whites felt that they behaved toward White than Black partners. In contrast, the response latency measure significantly predicted Whites' nonverbal friendliness and the extent to which the confederates and observers perceived bias in the participants' friendliness. PMID:11811635

  13. Extrapolated implicit-explicit time stepping.

    SciTech Connect

    Constantinescu, E. M.; Sandu, A.; Mathematics and Computer Science; Virginia Polytechnic Inst. and State Univ.

    2010-01-01

    This paper constructs extrapolated implicit-explicit time stepping methods that allow one to efficiently solve problems with both stiff and nonstiff components. The proposed methods are based on Euler steps and can provide very high order discretizations of ODEs, index-1 DAEs, and PDEs in the method-of-lines framework. Implicit-explicit schemes based on extrapolation are simple to construct, easy to implement, and straightforward to parallelize. This work establishes the existence of perturbed asymptotic expansions of global errors, explains the convergence orders of these methods, and studies their linear stability properties. Numerical results with stiff ODE, DAE, and PDE test problems confirm the theoretical findings and illustrate the potential of these methods to solve multiphysics multiscale problems.

  14. Implicit and Explicit Spacecraft Gyro Calibration

    NASA Technical Reports Server (NTRS)

    Bar-Itzhack, Itzhack Y.; Harman, Richard R.

    2004-01-01

    This paper presents a comparison between two approaches to sensor calibration. According to one approach, called explicit, an estimator compares the sensor readings to reference readings, and uses the difference between the two to estimate the calibration parameters. According to the other approach, called implicit, the sensor error is integrated to form a different entity, which is then compared with a reference quantity of this entity, and the calibration parameters are inferred from the difference. In particular this paper presents the comparison between these approaches when applied to in-flight spacecraft gyro calibration. Reference spacecraft rate is needed for gyro calibration when using the explicit approach; however, such reference rates are not readily available for in-flight calibration. Therefore the calibration parameter-estimator is expanded to include the estimation of that reference rate, which is based on attitude measurements in the form of attitude-quaternion. A comparison between the two approaches is made using simulated data. It is concluded that the performances of the two approaches are basically comparable. Sensitivity tests indicate that the explicit filter results are essentially insensitive to variations in given spacecraft dynamics model parameters.

  15. Intersection Type Systems and Explicit Substitutions Calculi

    NASA Astrophysics Data System (ADS)

    Ventura, Daniel Lima; Ayala-Rincón, Mauricio; Kamareddine, Fairouz

    The λ-calculus with de Bruijn indices, called λ dB , assembles each α-class of λ-terms into a unique term, using indices instead of variable names. Intersection types provide finitary type polymorphism satisfying important properties like principal typing, which allows the type system to include features such as data abstraction (modularity) and separate compilation. To be closer to computation and to simplify the formalisation of the atomic operations involved in β-contractions, several explicit substitution calculi were developed most of which are written with de Bruijn indices. Although untyped and simply types versions of explicit substitution calculi are well investigated, versions with more elaborate type systems (e.g., with intersection types) are not. In previous work, we presented a version for λ dB of an intersection type system originally introduced to characterise principal typings for β-normal forms and provided the characterisation for this version. In this work we introduce intersection type systems for two explicit substitution calculi: the λσ and the λs e . These type system are based on a type system for λ dB and satisfy the basic property of subject reduction, which guarantees the preservation of types during computations.

  16. Age effects on explicit and implicit memory

    PubMed Central

    Ward, Emma V.; Berry, Christopher J.; Shanks, David R.

    2013-01-01

    It is well-documented that explicit memory (e.g., recognition) declines with age. In contrast, many argue that implicit memory (e.g., priming) is preserved in healthy aging. For example, priming on tasks such as perceptual identification is often not statistically different in groups of young and older adults. Such observations are commonly taken as evidence for distinct explicit and implicit learning/memory systems. In this article we discuss several lines of evidence that challenge this view. We describe how patterns of differential age-related decline may arise from differences in the ways in which the two forms of memory are commonly measured, and review recent research suggesting that under improved measurement methods, implicit memory is not age-invariant. Formal computational models are of considerable utility in revealing the nature of underlying systems. We report the results of applying single and multiple-systems models to data on age effects in implicit and explicit memory. Model comparison clearly favors the single-system view. Implications for the memory systems debate are discussed. PMID:24065942

  17. Oscillator strengths of some Ba lines - A treatment including core-valence correlation and relativistic effects

    NASA Technical Reports Server (NTRS)

    Bauschlicher, C. W., Jr.; Jaffe, R. L.; Langhoff, S. R.; Partridge, H.; Mascarello, F. G.

    1985-01-01

    Theoretical calculations of selected excitation energies and oscillator strengths for Ba are presented that overcome the difficulties of previous theoretical treatments. A relativistic effective-core potential treatment is used to account for the relativistic core contraction, but the outermost ten electrons are treated explicitly. Core-valence correlation can be included in this procedure in a rigorous and systematic way through a configuration-interaction calculation. Insight is gained into the importance of relativistic effects by repeating many of the calculations using an all-electron nonrelativistic treatment employing an extended Slater basis set. It is found that the intensity of the intercombination line 3P1-1S0 is accurately determined by accounting for the deviation from LS coupling through spin-orbit mixing with the 1P1 state, and that deviations from the Lande interval rule provide an accurate measure of the degree of mixing.

  18. Intoxicated prejudice: The impact of alcohol consumption on implicitly and explicitly measured racial attitudes

    PubMed Central

    Loersch, Chris; Bartholow, Bruce D.; Manning, Mark; Calanchini, Jimmy; Sherman, Jeffrey W.

    2015-01-01

    Recent research has shown that alcohol consumption can exacerbate expressions of racial bias by increasing reliance on stereotypes. However, little work has investigated how alcohol affects intergroup evaluations. The current work sought to address the issue in the context of the correspondence between implicit and explicit measures of anti-black attitudes. Participants were randomly assigned to consume an alcoholic (target BAC of 0.08%), placebo, or control beverage prior to completing implicit and explicit measures of racial attitudes. Although beverage condition did not affect prejudice levels on either measure, it did change the correlation between them. Implicitly measured attitudes significantly predicted explicit reports of prejudice and discrimination only for participants who consumed alcohol. We discuss the implications of our findings for debates regarding dissociations between implicit and explicit measures and the cultural phenomenon of intoxicated individuals attributing prejudiced statements to alcohol consumption rather than personal attitudes. PMID:26330762

  19. Do Implicit and Explicit Measures of the Sense of Agency Measure the Same Thing?

    PubMed Central

    Dewey, John A.; Knoblich, Günther

    2014-01-01

    The sense of agency (SoA) refers to perceived causality of the self, i.e. the feeling of causing something to happen. The SoA has been probed using a variety of explicit and implicit measures. Explicit measures include rating scales and questionnaires. Implicit measures, which include sensory attenuation and temporal binding, use perceptual differences between self- and externally generated stimuli as measures of the SoA. In the present study, we investigated whether the different measures tap into the same self-attribution processes by determining whether individual differences on implicit and explicit measures of SoA are correlated. Participants performed tasks in which they triggered tones via key presses (operant condition) or passively listened to tones triggered by a computer (observational condition). We replicated previously reported effects of sensory attenuation and temporal binding. Surprisingly the two implicit measures of SoA were not significantly correlated with each other, nor did they correlate with the explicit measures of SoA. Our results suggest that some explicit and implicit measures of the SoA may tap into different processes. PMID:25330184

  20. Modelling explicit fracture of nuclear fuel pellets using peridynamics

    NASA Astrophysics Data System (ADS)

    Mella, R.; Wenman, M. R.

    2015-12-01

    Three dimensional models of explicit cracking of nuclear fuel pellets for a variety of power ratings have been explored with peridynamics, a non-local, mesh free, fracture mechanics method. These models were implemented in the explicitly integrated molecular dynamics code LAMMPS, which was modified to include thermal strains in solid bodies. The models of fuel fracture, during initial power transients, are shown to correlate with the mean number of cracks observed on the inner and outer edges of the pellet, by experimental post irradiation examination of fuel, for power ratings of 10 and 15 W g-1 UO2. The models of the pellet show the ability to predict expected features such as the mid-height pellet crack, the correct number of radial cracks and initiation and coalescence of radial cracks. This work presents a modelling alternative to empirical fracture data found in many fuel performance codes and requires just one parameter of fracture strain. Weibull distributions of crack numbers were fitted to both numerical and experimental data using maximum likelihood estimation so that statistical comparison could be made. The findings show P-values of less than 0.5% suggesting an excellent agreement between model and experimental distributions.

  1. Implicit and Explicit Timing in Oculomotor Control

    PubMed Central

    Ameqrane, Ilhame; Pouget, Pierre; Wattiez, Nicolas; Carpenter, Roger; Missal, Marcus

    2014-01-01

    The passage of time can be estimated either explicitly, e.g. before leaving home in the morning, or implicitly, e.g. when catching a flying ball. In the present study, the latency of saccadic eye movements was used to evaluate differences between implicit and explicit timing. Humans were required to make a saccade between a central and a peripheral position on a computer screen. The delay between the extinction of a central target and the appearance of an eccentric target was the independent variable that could take one out of four different values (400, 900, 1400 or 1900 ms). In target trials, the delay period lasted for one of the four durations randomly. At the end of the delay, a saccade was initiated by the appearance of an eccentric target. Cue&target trials were similar to target trials but the duration of the delay was visually cued. In probe trials, the duration of the upcoming delay was cued, but there was no eccentric target and subjects had to internally generate a saccade at the estimated end of the delay. In target and cue&target trials, the mean and variance of latency distributions decreased as delay duration increased. In cue&target trials latencies were shorter. In probe trials, the variance increased with increasing delay duration and scalar variability was observed. The major differences in saccadic latency distributions were observed between visually-guided (target and cue&target trials) and internally-generated saccades (probe trials). In target and cue&target trials the timing of the response was implicit. In probe trials, the timing of the response was internally-generated and explicitly based on the duration of the visual cue. Scalar timing was observed only during probe trials. This study supports the hypothesis that there is no ubiquitous timing system in the brain but independent timing processes active depending on task demands. PMID:24728140

  2. Explicit Integrability of the Generalised Ladder Problem

    NASA Astrophysics Data System (ADS)

    Andriopoulos, K.; Leach, P. G. L.

    2007-05-01

    We provide the explicit solution of the n-dimensional generalised ladder system, that is the homogeneous quadratic system of first-order differential equations of the form \\dot{x}i=xi\\sumj=1naijxj, i=1,n, where (aij)=(1+ai-aj), i, j=1,n introduced by Imai and Hirata [J. Phys. Soc. Jpn. 72 (2003) 973]. These systems are characterised by the n2-1 symmetries Yml=xmual-am-1(\\sumj=1nxj\\partialxj-u\\partialxl), but are not the most general systems invariant under these symmetries. The more general systems are called hyperladder systems and we discuss their integrability.

  3. Explicit 3-D Hydrodynamic FEM Program

    2000-11-07

    DYNA3D is a nonlinear explicit finite element code for analyzing 3-D structures and solid continuum. The code is vectorized and available on several computer platforms. The element library includes continuum, shell, beam, truss and spring/damper elements to allow maximum flexibility in modeling physical problems. Many materials are available to represent a wide range of material behavior, including elasticity, plasticity, composites, thermal effects and rate dependence. In addition, DYNA3D has a sophisticated contact interface capability, includingmore » frictional sliding, single surface contact and automatic contact generation.« less

  4. Explicit 3-D Hydrodynamic FEM Program

    SciTech Connect

    2000-11-07

    DYNA3D is a nonlinear explicit finite element code for analyzing 3-D structures and solid continuum. The code is vectorized and available on several computer platforms. The element library includes continuum, shell, beam, truss and spring/damper elements to allow maximum flexibility in modeling physical problems. Many materials are available to represent a wide range of material behavior, including elasticity, plasticity, composites, thermal effects and rate dependence. In addition, DYNA3D has a sophisticated contact interface capability, including frictional sliding, single surface contact and automatic contact generation.

  5. Fully explicit algorithms for fluid simulation

    NASA Astrophysics Data System (ADS)

    Clausen, Jonathan

    2011-11-01

    Computing hardware is trending towards distributed, massively parallel architectures in order to achieve high computational throughput. For example, Intrepid at Argonne uses 163,840 cores, and next generation machines, such as Sequoia at Lawrence Livermore, will use over one million cores. Harnessing the increasingly parallel nature of computational resources will require algorithms that scale efficiently on these architectures. The advent of GPU-based computation will serve to accelerate this behavior, as a single GPU contains hundreds of processor ``cores.'' Explicit algorithms avoid the communication associated with a linear solve, thus parallel scalability of these algorithms is typically high. This work will explore the efficiency and accuracy of three explicit solution methodologies for the Navier-Stokes equations: traditional artificial compressibility schemes, the lattice-Boltzmann method, and the recently proposed kinetically reduced local Navier-Stokes equations [Borok, Ansumali, and Karlin (2007)]. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  6. Spatially explicit modelling of cholera epidemics

    NASA Astrophysics Data System (ADS)

    Finger, F.; Bertuzzo, E.; Mari, L.; Knox, A. C.; Gatto, M.; Rinaldo, A.

    2013-12-01

    Epidemiological models can provide crucial understanding about the dynamics of infectious diseases. Possible applications range from real-time forecasting and allocation of health care resources to testing alternative intervention mechanisms such as vaccines, antibiotics or the improvement of sanitary conditions. We apply a spatially explicit model to the cholera epidemic that struck Haiti in October 2010 and is still ongoing. The dynamics of susceptibles as well as symptomatic and asymptomatic infectives are modelled at the scale of local human communities. Dissemination of Vibrio cholerae through hydrological transport and human mobility along the road network is explicitly taken into account, as well as the effect of rainfall as a driver of increasing disease incidence. The model is calibrated using a dataset of reported cholera cases. We further model the long term impact of several types of interventions on the disease dynamics by varying parameters appropriately. Key epidemiological mechanisms and parameters which affect the efficiency of treatments such as antibiotics are identified. Our results lead to conclusions about the influence of different intervention strategies on the overall epidemiological dynamics.

  7. Explicit stress integration of complex soil models

    NASA Astrophysics Data System (ADS)

    Zhao, Jidong; Sheng, Daichao; Rouainia, M.; Sloan, Scott W.

    2005-10-01

    In this paper, two complex critical-state models are implemented in a displacement finite element code. The two models are used for structured clays and sands, and are characterized by multiple yield surfaces, plastic yielding within the yield surface, and complex kinematic and isotropic hardening laws. The consistent tangent operators - which lead to a quadratic convergence when used in a fully implicit algorithm - are difficult to derive or may even not exist. The stress integration scheme used in this paper is based on the explicit Euler method with automatic substepping and error control. This scheme employs the classical elastoplastic stiffness matrix and requires only the first derivatives of the yield function and plastic potential. This explicit scheme is used to integrate the two complex critical-state models - the sub/super-loading surfaces model (SSLSM) and the kinematic hardening structure model (KHSM). Various boundary-value problems are then analysed. The results for the two models are compared with each other, as well with those from standard Cam-clay models. Accuracy and efficiency of the scheme used for the complex models are also investigated. Copyright

  8. Explicitly represented polygon wall boundary model for the explicit MPS method

    NASA Astrophysics Data System (ADS)

    Mitsume, Naoto; Yoshimura, Shinobu; Murotani, Kohei; Yamada, Tomonori

    2015-05-01

    This study presents an accurate and robust boundary model, the explicitly represented polygon (ERP) wall boundary model, to treat arbitrarily shaped wall boundaries in the explicit moving particle simulation (E-MPS) method, which is a mesh-free particle method for strong form partial differential equations. The ERP model expresses wall boundaries as polygons, which are explicitly represented without using the distance function. These are derived so that for viscous fluids, and with less computational cost, they satisfy the Neumann boundary condition for the pressure and the slip/no-slip condition on the wall surface. The proposed model is verified and validated by comparing computed results with the theoretical solution, results obtained by other models, and experimental results. Two simulations with complex boundary movements are conducted to demonstrate the applicability of the E-MPS method to the ERP model.

  9. Preserved memory-based orienting of attention with impaired explicit memory in healthy ageing

    PubMed Central

    Salvato, Gerardo; Patai, Eva Z.; Nobre, Anna C.

    2016-01-01

    It is increasingly recognised that spatial contextual long-term memory (LTM) prepares neural activity for guiding visuo-spatial attention in a proactive manner. In the current study, we investigated whether the decline in explicit memory observed in healthy ageing would compromise this mechanism. We compared the behavioural performance of younger and older participants on learning new contextual memories, on orienting visual attention based on these learnt contextual associations, and on explicit recall of contextual memories. We found a striking dissociation between older versus younger participants in the relationship between the ability to retrieve contextual memories versus the ability to use these to guide attention to enhance performance on a target-detection task. Older participants showed significant deficits in the explicit retrieval task, but their behavioural benefits from memory-based orienting of attention were equivalent to those in young participants. Furthermore, memory-based orienting correlated significantly with explicit contextual LTM in younger adults but not in older adults. These results suggest that explicit memory deficits in ageing might not compromise initial perception and encoding of events. Importantly, the results also shed light on the mechanisms of memory-guided attention, suggesting that explicit contextual memories are not necessary. PMID:26649914

  10. H2 and (H2)2 molecules with an ab initio optimization of wave functions in correlated state: electron-proton couplings and intermolecular microscopic parameters

    NASA Astrophysics Data System (ADS)

    Kądzielawa, Andrzej P.; Bielas, Agata; Acquarone, Marcello; Biborski, Andrzej; Maśka, Maciej M.; Spałek, Józef

    2014-12-01

    The hydrogen molecules H2 and {{≤ft( {{H}2} \\right)}2} are analyzed with electronic correlations taken into account between the 1s electrons in an exact manner. The optimal single-particle Slater orbitals are evaluated in the correlated state of H2 by combining their variational determination with the diagonalization of the full Hamiltonian in the second-quantization language. All electron-ion coupling constants are determined explicitly and their relative importance is discussed. Sizable zero-point motion amplitude and the corresponding energy are then evaluated by taking into account the anharmonic contributions up to the ninth order in the relative displacement of the ions from their static equilibrium value. The applicability of the model to solid molecular hydrogen is briefly analyzed by calculating intermolecular microscopic parameters for the 2× {{H}2} rectangular configuration, as well its ground state energy.

  11. The Definition and Measurement of L2 Explicit Knowledge

    ERIC Educational Resources Information Center

    Ellis, Rod

    2004-01-01

    A number of theories of second language L2 acquisition acknowledge a role for explicit L2 knowledge. However, the testing of these theories remains problematic because of the lack of a widely accepted means for measuring L2 explicit knowledge. This article seeks to address this lacuna by examining L2 explicit knowledge from two perspectives.…

  12. Developmental Comparisons of Implicit and Explicit Language Learning

    ERIC Educational Resources Information Center

    Lichtman, Karen

    2013-01-01

    Conventional wisdom holds that children learn languages implicitly whereas older learners learn languages explicitly, and some have claimed that after puberty only explicit language learning is possible. However, older learners often receive more explicit instruction than child L2 learners, which may affect their learning strategies. This study…

  13. Good and Poor Readers' Use of Explicitly Cued Graphic Aids.

    ERIC Educational Resources Information Center

    Reinking, David; And Others

    1988-01-01

    Investigates the effects of explicitly cuing graphic aids in accompanying text. Finds (1) explicit cuing increases attention to graphic aids and recall of information displayed in graphic aids, and (2) poor readers' comprehension of illustrated text is improved by explicit cuing of graphic aids. (RS)

  14. Reporting transparency: making the ethical mandate explicit.

    PubMed

    Nicholls, Stuart G; Langan, Sinéad M; Benchimol, Eric I; Moher, David

    2016-01-01

    Improving the transparency and quality of reporting in biomedical research is considered ethically important; yet, this is often based on practical reasons such as the facilitation of peer review. Surprisingly, there has been little explicit discussion regarding the ethical obligations that underpin reporting guidelines. In this commentary, we suggest a number of ethical drivers for the improved reporting of research. These ethical drivers relate to researcher integrity as well as to the benefits derived from improved reporting such as the fair use of resources, minimizing risk of harms, and maximizing benefits. Despite their undoubted benefit to reporting completeness, questions remain regarding the extent to which reporting guidelines can influence processes beyond publication, including researcher integrity or the uptake of scientific research findings into policy or practice. Thus, we consider investigation on the effects of reporting guidelines an important step in providing evidence of their benefits. PMID:26979591

  15. Explicit 2-D Hydrodynamic FEM Program

    1996-08-07

    DYNA2D* is a vectorized, explicit, two-dimensional, axisymmetric and plane strain finite element program for analyzing the large deformation dynamic and hydrodynamic response of inelastic solids. DYNA2D* contains 13 material models and 9 equations of state (EOS) to cover a wide range of material behavior. The material models implemented in all machine versions are: elastic, orthotropic elastic, kinematic/isotropic elastic plasticity, thermoelastoplastic, soil and crushable foam, linear viscoelastic, rubber, high explosive burn, isotropic elastic-plastic, temperature-dependent elastic-plastic. Themore » isotropic and temperature-dependent elastic-plastic models determine only the deviatoric stresses. Pressure is determined by one of 9 equations of state including linear polynomial, JWL high explosive, Sack Tuesday high explosive, Gruneisen, ratio of polynomials, linear polynomial with energy deposition, ignition and growth of reaction in HE, tabulated compaction, and tabulated.« less

  16. Positive Evidence Versus Explicit Rule Presentation and Explicit Negative Feedback: A Computer-Assisted Study

    ERIC Educational Resources Information Center

    Sanz, Cristina; Morgan-Short, Kara

    2004-01-01

    The facilitative role of explicit information in second language acquisition has been supported by a significant body of research (Alanen, 1995; Carroll & Swain, 1993; de Graaff, 1997; DeKeyser, 1995; Ellis, 1993; Robinson, 1996, 1997), but counterevidence is also available (Rosa & ONeill, 1999; VanPatten & Oikkenon, 1996). This experimental study…

  17. All-electron molecular Dirac-Hartree-Fock calculations: Properties of the group IV monoxides GeO, SnO and PbO

    NASA Technical Reports Server (NTRS)

    Dyall, Kenneth G.

    1991-01-01

    Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

  18. Implicit and explicit ethnocentrism: revisiting the ideologies of prejudice.

    PubMed

    Cunningham, William A; Nezlek, John B; Banaji, Mahzarin R

    2004-10-01

    Two studies investigated relationships among individual differences in implicit and explicit prejudice, right-wing ideology, and rigidity in thinking. The first study examined these relationships focusing on White Americans' prejudice toward Black Americans. The second study provided the first test of implicit ethnocentrism and its relationship to explicit ethnocentrism by studying the relationship between attitudes toward five social groups. Factor analyses found support for both implicit and explicit ethnocentrism. In both studies, mean explicit attitudes toward out groups were positive, whereas implicit attitudes were negative, suggesting that implicit and explicit prejudices are distinct; however, in both studies, implicit and explicit attitudes were related (r = .37, .47). Latent variable modeling indicates a simple structure within this ethnocentric system, with variables organized in order of specificity. These results lead to the conclusion that (a) implicit ethnocentrism exists and (b) it is related to and distinct from explicit ethnocentrism. PMID:15466605

  19. Recovery of surgical workflow without explicit models.

    PubMed

    Ahmadi, Seyed-Ahmad; Sielhorst, Tobias; Stauder, Ralf; Horn, Martin; Feussner, Hubertus; Navab, Nassir

    2006-01-01

    Workflow recovery is crucial for designing context-sensitive service systems in future operating rooms. Abstract knowledge about actions which are being performed is particularly valuable in the OR. This knowledge can be used for many applications such as optimizing the workflow, recovering average workflows for guiding and evaluating training surgeons, automatic report generation and ultimately for monitoring in a context aware operating room. This paper describes a novel way for automatic recovery of the surgical workflow. Our algorithms perform this task without an implicit or explicit model of the surgery. This is achieved by the synchronization of multidimensional state vectors of signals recorded in different operations of the same type. We use an enhanced version of the dynamic time warp algorithm to calculate the temporal registration. The algorithms have been tested on 17 signals of six different surgeries of the same type. The results on this dataset are very promising because the algorithms register the steps in the surgery correctly up to seconds, which is our sampling rate. Our software visualizes the temporal registration by displaying the videos of different surgeries of the same type with varying duration precisely synchronized to each other. The synchronized videos of one surgery are either slowed down or speeded up in order to show the same steps as the ones presented in the videos of the other surgery. PMID:17354918

  20. Psychometric Intelligence Dissociates Implicit and Explicit Learning

    ERIC Educational Resources Information Center

    Gebauer, Guido F.; Mackintosh, Nicholas J.

    2007-01-01

    The hypothesis that performance on implicit learning tasks is unrelated to psychometric intelligence was examined in a sample of 605 German pupils. Performance in artificial grammar learning, process control, and serial learning did not correlate with various measures of intelligence when participants were given standard implicit instructions.…

  1. Stimulus Novelty Energizes Actions in the Absence of Explicit Reward

    PubMed Central

    Koster, Raphael; Seow, Tricia X.; Dolan, Raymond J.; Düzel, Emrah

    2016-01-01

    Novelty seeking has been tied to impulsive choice and biased value based choice. It has been postulated that novel stimuli should trigger more vigorous approach and exploration. However, it is unclear whether stimulus novelty can enhance simple motor actions in the absence of explicit reward, a necessary condition for energizing approach and exploration in an entirely unfamiliar situation. In this study human subjects were cued to omit or perform actions in form of button presses by novel or familiar images. We found that subjects’ motor actions were faster when cued by a novel compared to a familiar image. This facilitation by novelty was strongest when the delay between cue and action was short, consistent with a link between novelty and impulsive choices. The facilitation of reaction times by novelty was correlated across subjects with trait novelty seeking as measured in the Tridimensional Personality Questionnaire. However, this li between high novelty-seeking and action facilitation was driven by trials with a long delay between cue and action. This prolonged time window of energization following novelty could hint at a mechanistic underpinning of enhanced vigour for approach and exploration frequently postulated for novelty seeking humans. In conclusion, we show that stimulus novelty enhances the speed of a cued motor action. We suggest this is likely to reflect an adaptation to changing environments but may also provide a source of maladaptive choice and impulsive behaviour. PMID:27415631

  2. Electrostatic interactions in charged nanoslits within an explicit solvent theory.

    PubMed

    Buyukdagli, Sahin

    2015-11-18

    Within a dipolar Poisson-Boltzmann theory including electrostatic correlations, we consider the effect of explicit solvent structure on solvent and ion partition confined to charged nanopores. We develop a relaxation scheme for the solution of this highly non-linear integro-differential equation for the electrostatic potential. The scheme is an extension of the approach previously introduced for simple planes (Buyukdagli and Blossey 2014 J. Chem. Phys. 140 234903) to nanoslit geometry. We show that the reduced dielectric response of solvent molecules at the membrane walls gives rise to an electric field significantly stronger than the field of the classical Poisson-Boltzmann equation. This peculiarity associated with non-local electrostatic interactions results in turn in an interfacial counterion adsorption layer absent in continuum theories. The observation of this enhanced counterion affinity in the very close vicinity of the interface may have important impacts on nanofluidic transport through charged nanopores. Our results indicate the quantitative inaccuracy of solvent implicit nanofiltration theories in predicting the ionic selectivity of membrane nanopores. PMID:26443128

  3. Electrostatic interactions in charged nanoslits within an explicit solvent theory

    NASA Astrophysics Data System (ADS)

    Buyukdagli, Sahin

    2015-11-01

    Within a dipolar Poisson-Boltzmann theory including electrostatic correlations, we consider the effect of explicit solvent structure on solvent and ion partition confined to charged nanopores. We develop a relaxation scheme for the solution of this highly non-linear integro-differential equation for the electrostatic potential. The scheme is an extension of the approach previously introduced for simple planes (Buyukdagli and Blossey 2014 J. Chem. Phys. 140 234903) to nanoslit geometry. We show that the reduced dielectric response of solvent molecules at the membrane walls gives rise to an electric field significantly stronger than the field of the classical Poisson-Boltzmann equation. This peculiarity associated with non-local electrostatic interactions results in turn in an interfacial counterion adsorption layer absent in continuum theories. The observation of this enhanced counterion affinity in the very close vicinity of the interface may have important impacts on nanofluidic transport through charged nanopores. Our results indicate the quantitative inaccuracy of solvent implicit nanofiltration theories in predicting the ionic selectivity of membrane nanopores.

  4. Simulating Space Capsule Water Landing with Explicit Finite Element Method

    NASA Technical Reports Server (NTRS)

    Wang, John T.; Lyle, Karen H.

    2007-01-01

    A study of using an explicit nonlinear dynamic finite element code for simulating the water landing of a space capsule was performed. The finite element model contains Lagrangian shell elements for the space capsule and Eulerian solid elements for the water and air. An Arbitrary Lagrangian Eulerian (ALE) solver and a penalty coupling method were used for predicting the fluid and structure interaction forces. The space capsule was first assumed to be rigid, so the numerical results could be correlated with closed form solutions. The water and air meshes were continuously refined until the solution was converged. The converged maximum deceleration predicted is bounded by the classical von Karman and Wagner solutions and is considered to be an adequate solution. The refined water and air meshes were then used in the models for simulating the water landing of a capsule model that has a flexible bottom. For small pitch angle cases, the maximum deceleration from the flexible capsule model was found to be significantly greater than the maximum deceleration obtained from the corresponding rigid model. For large pitch angle cases, the difference between the maximum deceleration of the flexible model and that of its corresponding rigid model is smaller. Test data of Apollo space capsules with a flexible heat shield qualitatively support the findings presented in this paper.

  5. Implicit and Explicit Processes in Risk Perception: Neural Antecedents of Perceived HIV Risk

    PubMed Central

    Schmälzle, Ralf; Schupp, Harald T.; Barth, Alexander; Renner, Britta

    2011-01-01

    Field studies on HIV risk suggest that people may rely on impressions they have about the safety of their partner at the dispense of more objective risk protection strategies. In this study, ERP recordings were used to investigate the brain mechanisms that give rise to such impressions. First, in an implicit condition, participants viewed a series of photographs of unacquainted persons while performing a task that did not mention HIV risk. Second, in an explicit condition, participants estimated the HIV risk for each presented person. Dense sensor EEG was recorded during the implicit and explicit conditions. In the analysis, explicit risk ratings were used to categorize ERP data from the implicit and explicit conditions into low and high HIV risk categories. The results reveal implicit ERP differences on the basis of subsequent ratings of HIV risk. Specifically, the processing of risky individuals was associated with an early occipital negativity (240–300 ms) and a subsequent central positivity between 430 and 530 ms compared to safe. A similar ERP modulation emerged in the explicit condition for the central positivity component between 430 and 530 ms. A subsequent late positive potential component between 550 and 800 ms was specifically enhanced for risky persons in the explicit rating condition while not modulated in the implicit condition. Furthermore, ratings of HIV risk correlated substantially with ratings of trustworthiness and responsibility. Taken together, these observations provide evidence for theories of intuitive risk perception, which, in the case of HIV risk, seem to operate via appearance-based stereotypic inferences. PMID:21633492

  6. Explicit and Implicit Attitudes of Canadian Psychiatrists Toward People With Mental Illness

    PubMed Central

    Dabby, Layla; Tranulis, Constantin; Kirmayer, Laurence J

    2015-01-01

    Objective: People with mental illness suffer stigma and discrimination across various contexts, including the health care setting, and clinicians’ attitudes play an important role in perpetuating stigma. Effective stigma-reduction interventions for physicians require a better understanding of explicit (that is, conscious and controllable) and implicit (that is, subconscious and automatic) forms of bias, and of predictors and moderators of stigma. Methods: Members of a Canadian university psychiatry department and of the Canadian Psychiatric Association (CPA) were invited to participate in a web-based study consisting of 2 measures of explicit attitudes, the Social Distance Scale (SDS) and the Opening Minds Scale for Health Care Providers (OMS-HC), and 1 measure of implicit attitudes, the Implicit Association Test (IAT). Results: Thirty-five psychiatry residents and 68 psychiatrists completed the study (response rates of 12.1% for the university sample and 3.3% for the CPA sample). Participants desired greater social distance from the vignette patient with schizophrenia. Mean IAT scores, although negative, did not reach the threshold for a meaningful effect size. Patient contact positively predicted IAT scores, while age, sex, and level of training (resident, compared with psychiatrist) did not. Neither patient contact nor implicit attitudes predicted SDS or OMS-HC scores. Conclusion: Psychiatrists did not differ from psychiatry residents on any measures of explicit or implicit attitudes toward mental illness. Explicit attitudes toward people with mental illness were relatively negative; implicit attitudes were neither negative nor positive; and implicit and explicit attitudes were not correlated. Greater patient contact predicted more positive implicit attitudes, but did not predict explicit attitudes. PMID:26720192

  7. Initial development of an implicit and explicit approach to assess psychopathy.

    PubMed

    Ireland, Jane L; Ireland, Carol A; Lewis, Michael; Jones, Catherine; Keeley, Sam

    2016-01-01

    Four studies outline the ACL (Affective, Cognitive and Lifestyle) assessment, a new means of assessing psychopathy capturing implicit and explicit functioning. Studies 1 and 2 comprised students (Study 1, n=42, 14 men, 28 women; Study 2, n=50 men), Study 3 comprised 80 young prisoners (men) and Study 4, 40 forensic psychiatric patients (men). It was predicted that the ACL affective, cognitive and interpersonal components would positively correlate with the interpersonal factor of another measure of psychopathy (PCL-SV), whereas the ACL Lifestyle component would correlate with the criminal history/lifestyle component of the PCL-SV. Evidence for internal reliability for the ACL was noted. The ACL correlated as expected with the PCL-SV although variation across samples was noted. Implicit affect and specific aspects of cognition positively correlated with increased psychopathy on the PCL-SV. Implicit affect correlated differently across samples. Findings are discussed regarding implications. Directions for future research are indicated. PMID:27079127

  8. The Ms. Stereotype Revisited: Implicit and Explicit Facets

    ERIC Educational Resources Information Center

    Malcolmson, Kelly A.; Sinclair, Lisa

    2007-01-01

    Implicit and explicit stereotypes toward the title Ms. were examined. Participants read a short description of a target person whose title of address varied (Ms., Mrs., Miss, Mr.). They then rated the person on agentic and communal traits and completed an Implicit Association Test. Replicating earlier research (Dion, 1987), at an explicit level,…

  9. "Make It Explicit!": Improving Collaboration through Increase of Script Coercion

    ERIC Educational Resources Information Center

    Papadopoulos, P. M.; Demetriadis, S. N.; Weinberger, A.

    2013-01-01

    This paper investigates the impact of the proposed "Make It Explicit!" technique on students' learning when participating in scripted collaborative activities. The method posits that when asking students to proactively articulate their own positions explicitly, then improved peer interaction is triggered in a subsequent…

  10. Gender Differences in Implicit and Explicit Memory for Affective Passages

    ERIC Educational Resources Information Center

    Burton, Leslie A.; Rabin, Laura; Vardy, Susan Bernstein.; Frohlich, Jonathan; Wyatt, Gwinne; Dimitri, Diana; Constante, Shimon; Guterman, Elan

    2004-01-01

    Thirty-two participants were administered 4 verbal tasks, an Implicit Affective Task, an Implicit Neutral Task, an Explicit Affective Task, and an Explicit Neutral Task. For the Implicit Tasks, participants were timed while reading passages aloud as quickly as possible, but not so quickly that they did not understand. A target verbal passage was…

  11. Measuring Explicit and Implicit Knowledge: A Psychometric Study in SLA

    ERIC Educational Resources Information Center

    Ebadi, Mandana Rohollahzadeh; Abedalaziz, Nabeel; Saad, Mohd Rashid Mohd

    2015-01-01

    Lack of valid means of measuring explicit and implicit knowledge in acquisition of second language is a concern issue in investigations of explicit and implicit learning. This paper endeavors to validate the use of four tests (i.e., Untimed Judgment Grammatical Test, UJGT; Test of Metalinguistic Knowledge, TMK; Elicited Oral Imitation Test, EOIT;…

  12. Explicit Knowledge and Learning in SLA: A Cognitive Linguistics Perspective

    ERIC Educational Resources Information Center

    Roehr, Karen

    2010-01-01

    SLA researchers agree that explicit knowledge and learning play an important role in adult L2 development. In the field of cognitive linguistics, it has been proposed that implicit and explicit knowledge differ in terms of their internal category structure and the processing mechanisms that operate on their representation in the human mind. It has…

  13. Chinese Undergraduates' Explicit and Implicit Attitudes toward Persons with Disabilities

    ERIC Educational Resources Information Center

    Chen, Shuang; Ma, Li; Zhang, Jian-Xin

    2011-01-01

    The present study is aimed at examining implicit and explicit attitudes toward persons with disabilities among Chinese college students. The "Implicit Association Test" was used to measure their implicit attitudes, whereas their explicit attitudes toward persons with disabilities were measured by using a scale of three items. Participants were 56…

  14. Effects of Explicit Instructions, Metacognition, and Motivation on Creative Performance

    ERIC Educational Resources Information Center

    Hong, Eunsook; O'Neil, Harold F.; Peng, Yun

    2016-01-01

    Effects of explicit instructions, metacognition, and intrinsic motivation on creative homework performance were examined in 303 Chinese 10th-grade students. Models that represent hypothesized relations among these constructs and trait covariates were tested using structural equation modelling. Explicit instructions geared to originality were…

  15. e/a classification of Hume–Rothery Rhombic Triacontahedron-type approximants based on all-electron density functional theory calculations

    SciTech Connect

    Mizutani, U; Inukai, M; Sato, H; Zijlstra, E S; Lin, Q

    2014-05-16

    There are three key electronic parameters in elucidating the physics behind the Hume–Rothery electron concentration rule: the square of the Fermi diameter (2kF)2, the square of the critical reciprocal lattice vector and the electron concentration parameter or the number of itinerant electrons per atom e/a. We have reliably determined these three parameters for 10 Rhombic Triacontahedron-type 2/1–2/1–2/1 (N = 680) and 1/1–1/1–1/1 (N = 160–162) approximants by making full use of the full-potential linearized augmented plane wave-Fourier band calculations based on all-electron density-functional theory. We revealed that the 2/1–2/1–2/1 approximants Al13Mg27Zn45 and Na27Au27Ga31 belong to two different sub-groups classified in terms of equal to 126 and 109 and could explain why they take different e/a values of 2.13 and 1.76, respectively. Among eight 1/1–1/1–1/1 approximants Al3Mg4Zn3, Al9Mg8Ag3, Al21Li13Cu6, Ga21Li13Cu6, Na26Au24Ga30, Na26Au37Ge18, Na26Au37Sn18 and Na26Cd40Pb6, the first two, the second two and the last four compounds were classified into three sub-groups with = 50, 46 and 42; and were claimed to obey the e/a = 2.30, 2.10–2.15 and 1.70–1.80 rules, respectively.

  16. Sensitivity of adjustment to parameter correlations and to response-parameter correlations

    SciTech Connect

    Wagschal, J.J.

    2011-07-01

    The adjusted parameters and response, and their respective posterior uncertainties and correlations, are presented explicitly as functions of all relevant prior correlations for the two parameters, one response case. The dependence of these adjusted entities on the various prior correlations is analyzed and portrayed graphically for various valid correlation combinations on a simple criticality problem. (authors)

  17. Thalamic Volume Deficit Contributes to Procedural and Explicit Memory Impairment in HIV Infection with Primary Alcoholism Comorbidity

    PubMed Central

    Fama, Rosemary; Rosenbloom, Margaret J.; Sassoon, Stephanie A.; Rohlfing, Torsten; Pfefferbaum, Adolf; Sullivan, Edith V.

    2014-01-01

    Component cognitive and motor processes contributing to diminished visuomotor procedural learning in HIV infection with comorbid chronic alcoholism (HIV+ALC) include problems with attention and explicit memory processes. The neural correlates associated with this constellation of cognitive and motor processes in HIV infection and alcoholism have yet to be delineated. Frontostriatal regions are affected in HIV infection, frontothalamocerebellar regions are affected in chronic alcoholism, and frontolimbic regions are likely affected in both; all three of these systems have the potential of contributing to both visuomotor procedural learning and explicit memory processes. Here, we examined the neural correlates of implicit memory, explicit memory, attention, and motor tests in 26 HIV+ALC (5 with comorbidity for nonalcohol drug abuse/dependence) and 19 age-range matched healthy control men. Parcellated brain volumes, including cortical, subcortical, and allocortical regions, as well as cortical sulci and ventricles, were derived using the SRI24 brain atlas. Results indicated that smaller thalamic volumes were associated with poorer performance on tests of explicit (immediate and delayed) and implicit (visuomotor procedural) memory in HIV+ALC. By contrast, smaller hippocampal volumes were associated with lower scores on explicit, but not implicit memory. Multiple regression analyses revealed that volumes of both the thalamus and the hippocampus were each unique independent predictors of explicit memory scores. This study provides evidence of a dissociation between implicit and explicit memory tasks in HIV+ALC, with selective relationships observed between hippocampal volume and explicit but not implicit memory, and highlights the relevance of the thalamus to mnemonic processes. PMID:24421067

  18. Face puzzle—two new video-based tasks for measuring explicit and implicit aspects of facial emotion recognition

    PubMed Central

    Kliemann, Dorit; Rosenblau, Gabriela; Bölte, Sven; Heekeren, Hauke R.; Dziobek, Isabel

    2013-01-01

    Recognizing others' emotional states is crucial for effective social interaction. While most facial emotion recognition tasks use explicit prompts that trigger consciously controlled processing, emotional faces are almost exclusively processed implicitly in real life. Recent attempts in social cognition suggest a dual process perspective, whereby explicit and implicit processes largely operate independently. However, due to differences in methodology the direct comparison of implicit and explicit social cognition has remained a challenge. Here, we introduce a new tool to comparably measure implicit and explicit processing aspects comprising basic and complex emotions in facial expressions. We developed two video-based tasks with similar answer formats to assess performance in respective facial emotion recognition processes: Face Puzzle, implicit and explicit. To assess the tasks' sensitivity to atypical social cognition and to infer interrelationship patterns between explicit and implicit processes in typical and atypical development, we included healthy adults (NT, n = 24) and adults with autism spectrum disorder (ASD, n = 24). Item analyses yielded good reliability of the new tasks. Group-specific results indicated sensitivity to subtle social impairments in high-functioning ASD. Correlation analyses with established implicit and explicit socio-cognitive measures were further in favor of the tasks' external validity. Between group comparisons provide first hints of differential relations between implicit and explicit aspects of facial emotion recognition processes in healthy compared to ASD participants. In addition, an increased magnitude of between group differences in the implicit task was found for a speed-accuracy composite measure. The new Face Puzzle tool thus provides two new tasks to separately assess explicit and implicit social functioning, for instance, to measure subtle impairments as well as potential improvements due to social cognitive

  19. Face puzzle-two new video-based tasks for measuring explicit and implicit aspects of facial emotion recognition.

    PubMed

    Kliemann, Dorit; Rosenblau, Gabriela; Bölte, Sven; Heekeren, Hauke R; Dziobek, Isabel

    2013-01-01

    Recognizing others' emotional states is crucial for effective social interaction. While most facial emotion recognition tasks use explicit prompts that trigger consciously controlled processing, emotional faces are almost exclusively processed implicitly in real life. Recent attempts in social cognition suggest a dual process perspective, whereby explicit and implicit processes largely operate independently. However, due to differences in methodology the direct comparison of implicit and explicit social cognition has remained a challenge. Here, we introduce a new tool to comparably measure implicit and explicit processing aspects comprising basic and complex emotions in facial expressions. We developed two video-based tasks with similar answer formats to assess performance in respective facial emotion recognition processes: Face Puzzle, implicit and explicit. To assess the tasks' sensitivity to atypical social cognition and to infer interrelationship patterns between explicit and implicit processes in typical and atypical development, we included healthy adults (NT, n = 24) and adults with autism spectrum disorder (ASD, n = 24). Item analyses yielded good reliability of the new tasks. Group-specific results indicated sensitivity to subtle social impairments in high-functioning ASD. Correlation analyses with established implicit and explicit socio-cognitive measures were further in favor of the tasks' external validity. Between group comparisons provide first hints of differential relations between implicit and explicit aspects of facial emotion recognition processes in healthy compared to ASD participants. In addition, an increased magnitude of between group differences in the implicit task was found for a speed-accuracy composite measure. The new Face Puzzle tool thus provides two new tasks to separately assess explicit and implicit social functioning, for instance, to measure subtle impairments as well as potential improvements due to social cognitive

  20. Explicitly broken supersymmetry with exactly massless moduli

    NASA Astrophysics Data System (ADS)

    Dong, Xi; Freedman, Daniel Z.; Zhao, Yue

    2016-06-01

    The AdS/CFT correspondence is applied to an analogue of the little hierarchy problem in three-dimensional supersymmetric theories. The bulk is governed by a super-gravity theory in which a U(1) × U(1) R-symmetry is gauged by Chern-Simons fields. The bulk theory is deformed by a boundary term quadratic in the gauge fields. It breaks SUSY completely and sources an exactly marginal operator in the dual CFT. SUSY breaking is communicated by gauge interactions to bulk scalar fields and their spinor superpartners. The bulk-to-boundary propagator of the Chern-Simons fields is a total derivative with respect to the bulk coordinates. Integration by parts and the Ward identity permit evaluation of SUSY breaking effects to all orders in the strength of the deformation. The R-charges of scalars and spinors differ so large SUSY breaking mass shifts are generated. Masses of R-neutral particles such as scalar moduli are not shifted to any order in the deformation strength, despite the fact that they may couple to R-charged fields running in loops. We also obtain a universal deformation formula for correlation functions under an exactly marginal deformation by a product of holomorphic and anti-holomorphic U(1) currents.

  1. Direct measure of quantum correlation

    SciTech Connect

    Yu, Chang-shui; Zhao, Haiqing

    2011-12-15

    The quantumness of the correlation known as quantum correlation is usually measured by quantum discord. So far various quantum discords can be roughly understood as indirect measure by some special discrepancy of two quantities. We present a direct measure of quantum correlation by revealing the difference between the structures of classically and quantum correlated states. Our measure explicitly includes the contributions of the inseparability and local nonorthogonality of the eigenvectors of a density matrix. Besides its relatively easy computability, our measure can provide a unified understanding of quantum correlation of all the present versions.

  2. Disentangling Rheumatoid Arthritis Patients' Implicit and Explicit Attitudes toward Methotrexate.

    PubMed

    Linn, Annemiek J; Vandeberg, Lisa; Wennekers, Annemarie M; Vervloet, Marcia; van Dijk, Liset; van den Bemt, Bart J F

    2016-01-01

    Medication non-adherence is a major public health problem that has been termed an 'invisible epidemic.' Non-adherence is not only associated with negative clinical consequences but can also result in substantial healthcare costs. Up to now, effective adherence interventions are scarce and a more comprehensive model of adherence determinants is required to target the determinants for not taking the medication as prescribed. Current approaches only included explicit attitudes such as self-reported evaluations of medication as determinants, neglecting the role of associative processes that shape implicit attitudes. Implicit processes can predict daily behavior more accurately than explicit attitudes. Our aim is to assess explicit and implicit attitudes toward medication and explore the relation with beliefs, adherence and clinical (laboratory) outcomes in chronically ill patients. Fifty two Rheumatic Arthritis (RA) patients' attitudes toward Methotrexate (MTX) were explicitly (self-reported) and implicitly (Single-Category Implicit Association Test) assessed and related to the Beliefs about Medicine Questionnaire, the Compliance Questionnaire on Rheumatology and laboratory parameters [Erythrocyte Sedimentation Rate (ESR), C-Reactive Protein (CRP)]. Results show that explicit attitudes were positive and health-related. Implicit attitudes were, however, negative and sickness-related. Half of the patients displayed explicitly positive but implicitly negative attitudes. Explicit attitudes were positively related to ESR. A positive relationship between implicit attitudes and disease duration was observed. In this study, we have obtained evidence suggesting that the measurement of implicit attitudes and associations provides different information than explicit, self-reported attitudes toward medication. Since patients' implicit attitudes deviated from explicit attitudes, we can conclude that the relationship between implicit attitudes and medication adherence is worthwhile

  3. Disentangling Rheumatoid Arthritis Patients’ Implicit and Explicit Attitudes toward Methotrexate

    PubMed Central

    Linn, Annemiek J.; Vandeberg, Lisa; Wennekers, Annemarie M.; Vervloet, Marcia; van Dijk, Liset; van den Bemt, Bart J. F.

    2016-01-01

    Medication non-adherence is a major public health problem that has been termed an ‘invisible epidemic.’ Non-adherence is not only associated with negative clinical consequences but can also result in substantial healthcare costs. Up to now, effective adherence interventions are scarce and a more comprehensive model of adherence determinants is required to target the determinants for not taking the medication as prescribed. Current approaches only included explicit attitudes such as self-reported evaluations of medication as determinants, neglecting the role of associative processes that shape implicit attitudes. Implicit processes can predict daily behavior more accurately than explicit attitudes. Our aim is to assess explicit and implicit attitudes toward medication and explore the relation with beliefs, adherence and clinical (laboratory) outcomes in chronically ill patients. Fifty two Rheumatic Arthritis (RA) patients’ attitudes toward Methotrexate (MTX) were explicitly (self-reported) and implicitly (Single-Category Implicit Association Test) assessed and related to the Beliefs about Medicine Questionnaire, the Compliance Questionnaire on Rheumatology and laboratory parameters [Erythrocyte Sedimentation Rate (ESR), C-Reactive Protein (CRP)]. Results show that explicit attitudes were positive and health-related. Implicit attitudes were, however, negative and sickness-related. Half of the patients displayed explicitly positive but implicitly negative attitudes. Explicit attitudes were positively related to ESR. A positive relationship between implicit attitudes and disease duration was observed. In this study, we have obtained evidence suggesting that the measurement of implicit attitudes and associations provides different information than explicit, self-reported attitudes toward medication. Since patients’ implicit attitudes deviated from explicit attitudes, we can conclude that the relationship between implicit attitudes and medication adherence is

  4. Bridging implicit and explicit solvent approaches for membrane electrostatics.

    PubMed Central

    Lin, Jung-Hsin; Baker, Nathan A; McCammon, J Andrew

    2002-01-01

    Conformations of a zwitterionic bilayer were sampled from a molecular dynamics simulation and their electrostatic properties analyzed by solution of the Poisson equation. These traditionally implicit electrostatic calculations were performed in the presence of varying amounts of explicit solvent to assess the magnitude of error introduced by a uniform dielectric description of water surrounding the bilayer. It was observed that membrane dipole potential calculations in the presence of explicit water were significantly different than wholly implicit solvent calculations with the calculated dipole potential converging to a reasonable value when four or more hydration layers were included explicitly. PMID:12202363

  5. A stochastic extension of the explicit algebraic subgrid-scale models

    SciTech Connect

    Rasam, A. Brethouwer, G.; Johansson, A. V.

    2014-05-15

    The explicit algebraic subgrid-scale (SGS) stress model (EASM) of Marstorp et al. [“Explicit algebraic subgrid stress models with application to rotating channel flow,” J. Fluid Mech. 639, 403–432 (2009)] and explicit algebraic SGS scalar flux model (EASFM) of Rasam et al. [“An explicit algebraic model for the subgrid-scale passive scalar flux,” J. Fluid Mech. 721, 541–577 (2013)] are extended with stochastic terms based on the Langevin equation formalism for the subgrid-scales by Marstorp et al. [“A stochastic subgrid model with application to turbulent flow and scalar mixing,” Phys. Fluids 19, 035107 (2007)]. The EASM and EASFM are nonlinear mixed and tensor eddy-diffusivity models, which improve large eddy simulation (LES) predictions of the mean flow, Reynolds stresses, and scalar fluxes of wall-bounded flows compared to isotropic eddy-viscosity and eddy-diffusivity SGS models, especially at coarse resolutions. The purpose of the stochastic extension of the explicit algebraic SGS models is to further improve the characteristics of the kinetic energy and scalar variance SGS dissipation, which are key quantities that govern the small-scale mixing and dispersion dynamics. LES of turbulent channel flow with passive scalar transport shows that the stochastic terms enhance SGS dissipation statistics such as length scale, variance, and probability density functions and introduce a significant amount of backscatter of energy from the subgrid to the resolved scales without causing numerical stability problems. The improvements in the SGS dissipation predictions in turn enhances the predicted resolved statistics such as the mean scalar, scalar fluxes, Reynolds stresses, and correlation lengths. Moreover, the nonalignment between the SGS stress and resolved strain-rate tensors predicted by the EASM with stochastic extension is in much closer agreement with direct numerical simulation data.

  6. Implicit and Explicit Second Language Training Recruit Common Neural Mechanisms for Syntactic Processing

    PubMed Central

    Batterink, Laura; Neville, Helen

    2015-01-01

    In contrast to native language acquisition, adult second language (L2) acquisition occurs under highly variable learning conditions. While most adults acquire their L2 at least partially through explicit instruction, as in a classroom setting, many others acquire their L2 primarily through implicit exposure, as is typical of an immersion environment. Whether these differences in acquisition environment play a role in determining the neural mechanisms that are ultimately recruited to process L2 grammar has not been well characterized. The present study investigated this issue by comparing the event-related potential response to novel L2 syntactic rules acquired under conditions of implicit exposure and explicit instruction, using a novel laboratory language-learning paradigm. Native speakers tested on these stimuli showed a biphasic response to syntactic violations, consisting of an earlier negativity followed by a later P600 effect. After merely an hour of training, both implicitly- and explicitly-trained learners who were capable of detecting grammatical violations also elicited P600 effects. In contrast, learners who were unable to discriminate between grammatically correct and incorrect sentences did not show significant P600 effects. The magnitude of the P600 effect was found to correlate with learners’ behavioral proficiency. Behavioral measures revealed that successful learners from both the implicit and explicit groups gained explicit, verbalizable knowledge about the L2 grammar rules. Taken together, these results indicate that late, controlled mechanisms indexed by the P600 play a crucial role in processing a late-learned L2 grammar, regardless of training condition. These findings underscore the remarkable plasticity of later, attention-dependent processes and their importance in lifelong learning. PMID:23631551

  7. Multidimensional explicit difference schemes for hyperbolic conservation laws

    NASA Technical Reports Server (NTRS)

    Vanleer, B.

    1983-01-01

    First and second order explicit difference schemes are derived for a three dimensional hyperbolic system of conservation laws, without recourse to dimensional factorization. All schemes are upwind (backward) biased and optimally stable.

  8. Multidimensional explicit difference schemes for hyperbolic conservation laws

    NASA Technical Reports Server (NTRS)

    Van Leer, B.

    1984-01-01

    First- and second-order explicit difference schemes are derived for a three-dimensional hyperbolic system of conservation laws, without recourse to dimensional factorization. All schemes are upwind biased and optimally stable.

  9. Exact and Explicit Internal Equatorial Water Waves with Underlying Currents

    NASA Astrophysics Data System (ADS)

    Kluczek, Mateusz

    2016-07-01

    In this paper we present an exact and explicit solution to the geophysical governing equations in the Equatorial region, which represents internal oceanic waves in the presence of a constant underlying current.

  10. Explicit and Implicit Emotion Regulation: A Dual-Process Framework

    PubMed Central

    Gyurak, Anett; Gross, James J.; Etkin, Amit

    2012-01-01

    It is widely acknowledged that emotions can be regulated in an astonishing variety of ways. Most research to date has focused on explicit (effortful) forms of emotion regulation. However, there is growing research interest in implicit (automatic) forms of emotion regulation. To organize emerging findings, we present a dual-process framework that integrates explicit and implicit forms of emotion regulation, and argue that both forms of regulation are necessary for well-being. In the first section of this review, we provide a broad overview of the construct of emotion regulation, with an emphasis on explicit and implicit processes. In the second section, we focus on explicit emotion regulation, considering both neural mechanisms that are associated with these processes and their experiential and physiological consequences. In the third section, we turn to several forms of implicit emotion regulation, and integrate the burgeoning literature in this area. We conclude by outlining open questions and areas for future research. PMID:21432682

  11. Implicit and Explicit Learning in Individuals with Agrammatic Aphasia

    PubMed Central

    Schuchard, Julia; Thompson, Cynthia K.

    2013-01-01

    Implicit learning is a process of acquiring knowledge that occurs without conscious awareness of learning, whereas explicit learning involves the use of overt strategies. To date, research related to implicit learning following stroke has been largely restricted to the motor domain and has rarely addressed implications for language. The present study investigated implicit and explicit learning of an auditory word sequence in 10 individuals with stroke-induced agrammatic aphasia and 18 healthy age-matched participants using an adaptation of the Serial Reaction Time task. Individuals with aphasia showed significant learning under implicit, but not explicit, conditions, whereas age-matched participants learned under both conditions. These results suggest significant implicit learning ability in agrammatic aphasia. Furthermore, results of an auditory sentence span task indicated working memory deficits in individuals with agrammatic aphasia, which are discussed in relation to explicit and implicit learning processes. PMID:23532578

  12. Prediction of Complex Aerodynamic Flows with Explicit Algebraic Stress Models

    NASA Technical Reports Server (NTRS)

    Abid, Ridha; Morrison, Joseph H.; Gatski, Thomas B.; Speziale, Charles G.

    1996-01-01

    An explicit algebraic stress equation, developed by Gatski and Speziale, is used in the framework of K-epsilon formulation to predict complex aerodynamic turbulent flows. The nonequilibrium effects are modeled through coefficients that depend nonlinearly on both rotational and irrotational strains. The proposed model was implemented in the ISAAC Navier-Stokes code. Comparisons with the experimental data are presented which clearly demonstrate that explicit algebraic stress models can predict the correct response to nonequilibrium flow.

  13. Cybersex: regulating sexually explicit expression on the Internet.

    PubMed

    Cate, F H

    1996-01-01

    While the First Amendment restricts the power of the government to control access by adults to sexually explicit expression that is not obscene, the government may restrict access by children, provided that those restrictions do not limit adults to reading only "what is fit for children." Controlling access by children presents special problems in the context of broadcasting, because broadcast programming is accessible to children too young to read and because of the impossibility of segregating adults and children in the audience. The Supreme Court therefore permits the government to require "channeling" of sexually explicit programming to times when fewer unsupervised children are in the audience, to facilitate parental control over children's access to sexually explicit material. Although Internet content includes less than one percent of sexually explicit expression, that material has been the subject of intensive media and government attention. Much of that attention ignores (1) the high level of constitutional protection applicable to non-obscene, sexually explicit expression; (2) features of the Internet which facilitate controlling access by children to sexually explicit expression far more effectively than in broadcasting or print media; and (3) the First Amendment values served by permitting expression of all forms on the Internet. PMID:10160233

  14. Modeling aqueous solvation with semi-explicit assembly

    PubMed Central

    Fennell, Christopher J.; Kehoe, Charles W.; Dill, Ken A.

    2011-01-01

    We describe a computational solvation model called semi-explicit assembly (SEA). SEA water captures much of the physics of explicit-solvent models but with computational speeds approaching those of implicit-solvent models. We use an explicit-water model to precompute properties of water solvation shells around simple spheres, then assemble a solute’s solvation shell by combining the shells of these spheres. SEA improves upon implicit-solvent models of solvation free energies by accounting for local solute curvature, accounting for near-neighbor nonadditivities, and treating water’s dipole as being asymmetrical with respect to positive or negative solute charges. SEA does not involve parameter fitting, because parameters come from the given underlying explicit-solvation model. SEA is about as accurate as explicit simulations as shown by comparisons against four different homologous alkyl series, a set of 504 varied solutes, solutes taken retrospectively from two solvation-prediction events, and a hypothetical polar-solute series, and SEA is about 100-fold faster than Poisson–Boltzmann calculations. PMID:21300905

  15. Distinct developmental trajectories for explicit and implicit timing.

    PubMed

    Droit-Volet, Sylvie; Coull, Jennifer T

    2016-10-01

    Adults and children aged 5 and 8years were given explicit and implicit timing tasks. These tasks were based on the same temporal representation (the temporal interval between two signals), but in the explicit task participants received overt instructions to judge the duration of the interval, whereas in the implicit task they did not receive any temporal instructions and were asked only to press as quickly as possible after the second signal. In addition, participants' cognitive capacities were assessed with different neuropsychological tests. The results showed that temporal variability (i.e., the spread of performance around the reference interval) decreased as a function of age in the explicit task, being higher in the 5-year-olds than in the 8-year-olds and adults. The higher variability in the youngest children was directly linked to their limited cognitive capacity. By contrast, temporal variability in the implicit timing task remained constant across the different age groups and was unrelated to cognitive capacity. Processing of time, therefore, was independent of age in the implicit task but changed with age in the explicit task, thereby demonstrating distinct developmental trajectories for explicit and implicit timing. PMID:27295205

  16. EdgeMaps: visualizing explicit and implicit relations

    NASA Astrophysics Data System (ADS)

    Dörk, Marian; Carpendale, Sheelagh; Williamson, Carey

    2011-01-01

    In this work, we introduce EdgeMaps as a new method for integrating the visualization of explicit and implicit data relations. Explicit relations are specific connections between entities already present in a given dataset, while implicit relations are derived from multidimensional data based on shared properties and similarity measures. Many datasets include both types of relations, which are often difficult to represent together in information visualizations. Node-link diagrams typically focus on explicit data connections, while not incorporating implicit similarities between entities. Multi-dimensional scaling considers similarities between items, however, explicit links between nodes are not displayed. In contrast, EdgeMaps visualize both implicit and explicit relations by combining and complementing spatialization and graph drawing techniques. As a case study for this approach we chose a dataset of philosophers, their interests, influences, and birthdates. By introducing the limitation of activating only one node at a time, interesting visual patterns emerge that resemble the aesthetics of fireworks and waves. We argue that the interactive exploration of these patterns may allow the viewer to grasp the structure of a graph better than complex node-link visualizations.

  17. The time course of explicit and implicit categorization.

    PubMed

    Smith, J David; Zakrzewski, Alexandria C; Herberger, Eric R; Boomer, Joseph; Roeder, Jessica L; Ashby, F Gregory; Church, Barbara A

    2015-10-01

    Contemporary theory in cognitive neuroscience distinguishes, among the processes and utilities that serve categorization, explicit and implicit systems of category learning that learn, respectively, category rules by active hypothesis testing or adaptive behaviors by association and reinforcement. Little is known about the time course of categorization within these systems. Accordingly, the present experiments contrasted tasks that fostered explicit categorization (because they had a one-dimensional, rule-based solution) or implicit categorization (because they had a two-dimensional, information-integration solution). In Experiment 1, participants learned categories under unspeeded or speeded conditions. In Experiment 2, they applied previously trained category knowledge under unspeeded or speeded conditions. Speeded conditions selectively impaired implicit category learning and implicit mature categorization. These results illuminate the processing dynamics of explicit/implicit categorization. PMID:26025556

  18. A hybrid explicit solution technique for quasi-static transients

    SciTech Connect

    Sauve, R.G.; Metzger, D.R.

    1996-12-01

    In certain instances, such as in the modeling of manufacturing process, undesirable dynamic effects may accompany the use of an explicit transient solution, while the use of full dynamic relaxation is inefficient for this class of problem due to critical damping. In this paper, an approach that merges the salient features of dynamic relaxation with those of the fully explicit solution, is presented. The key objective of the method is the removal of unwanted dynamic (e.g., inertial) effects, while providing for a transient kinematic loading history. This work focuses on the development of an adaptive mass algorithm consistent with specified damping and time step for use within the framework of explicit time integration. The paper describes the hybrid solution formulation and the implementation of the proposed algorithm. Applications include an experimental punch test used for material characterization and a rolled joint expansion manufacturing process used for installation of tubes in steam generators, both involving three-dimensional finite deformation.

  19. Local Control Mechanisms of Implicit and Explicit Conflicts.

    PubMed

    Zhao, Liang; Bai, Yang; Ma, Jie; Wang, Yonghui

    2015-01-01

    Congruency sequence effects are observed when the congruency effects following incongruent trials are smaller than those following congruent trials. It is typically assumed that such flexible adjustments are evidence of cognitively controlled dynamic modulations. The present study investigated whether cognitive control acts locally or globally when implicit and explicit conflicts exist simultaneously within a system. The implicit SNARC task and explicit Simon task were combined in a single task. The results showed that congruency effects of one type (e.g., SNARC effect) were only smaller following an incongruent trial of the same type (e.g., SNARC effect), but not when following an incongruent trial of the other type (e.g., Simon effect). These results indicate the operation of local control mechanisms triggered by implicit and explicit conflicts. PMID:25516007

  20. Making context explicit for explanation and incremental knowledge acquisition

    SciTech Connect

    Brezillon, P.

    1996-12-31

    Intelligent systems may be improved by making context explicit in problem solving. This is a lesson drawn from a study of the reasons why a number of knowledge-based systems (KBSs) failed. We discuss the interest to make context explicit in explanation generation and incremental knowledge acquisition, two important aspects of intelligent systems that aim to cooperate with users. We show how context can be used to better explain and incrementally acquire knowledge. The advantages of using context in explanation and incremental knowledge acquisition are discussed through SEPIT, an expert system for supporting diagnosis and explanation through simulation of power plants. We point out how the limitations of such systems may be overcome by making context explicit.

  1. Fire in the Brazilian Amazon: A Spatially Explicit Model for Policy Impact Analysis

    NASA Technical Reports Server (NTRS)

    Arima, Eugenio Y.; Simmons, Cynthia S.; Walker, Robert T.; Cochrane, Mark A.

    2007-01-01

    This article implements a spatially explicit model to estimate the probability of forest and agricultural fires in the Brazilian Amazon. We innovate by using variables that reflect farmgate prices of beef and soy, and also provide a conceptual model of managed and unmanaged fires in order to simulate the impact of road paving, cattle exports, and conservation area designation on the occurrence of fire. Our analysis shows that fire is positively correlated with the price of beef and soy, and that the creation of new conservation units may offset the negative environmental impacts caused by the increasing number of fire events associated with early stages of frontier development.

  2. Parabosons, parafermions, and explicit representations of infinite-dimensional algebras

    SciTech Connect

    Stoilova, N. I.; Van der Jeugt, J.

    2010-03-15

    The goal of this paper is to give an explicit construction of the Fock spaces of the parafermion and the paraboson algebra, for an infinite set of generators. This is equivalent to constructing certain unitary irreducible lowest weight representations of the (infinite rank) Lie algebra so({infinity}) and of the Lie superalgebra osp(1 vertical bar {infinity}). A complete solution to the problem is presented, in which the Fock spaces have basis vectors labeled by certain infinite but stable Gelfand-Zetlin patterns, and the transformation of the basis is given explicitly. Alternatively, the basis vectors can be expressed as semi-standard Young tableaux.

  3. The Intergenerational Transmission of Implicit and Explicit Attitudes Toward Smoking

    PubMed Central

    Sherman, Steven J.; Chassin, Laurie; Presson, Clark; Seo, Dong-Chul; Macy, Jonathan T.

    2009-01-01

    This study examined the intergenerational transmission of implicit and explicit attitudes toward smoking, as well as the role of these attitudes in adolescents’ smoking initiation. There was evidence of intergenerational transmission of implicit attitudes. Mothers who had more positive implicit attitudes had children with more positive implicit attitudes. In turn, these positive implicit attitudes of adolescents predicted their smoking initiation 18-months later. Moreover, these effects were obtained above and beyond the effects of explicit attitudes. These findings provide the first evidence that the intergenerational transmission of implicit cognition may play a role in the intergenerational transmission of an addictive behavior. PMID:20126293

  4. Modeling ductile dynamic fracture with ABAQUS/explicit

    SciTech Connect

    Anderson, C.A.; Turner, C.

    1996-05-01

    This paper illustrates the use of advanced constitutive models in ABAQUS/Explicit together with highly focused finite element meshes to simulate the propagation of a fracture in a ductile medium. A double edge-cracked specimen under far field dynamic tensile loading is analyzed, and shows both rectilinear motion or unstable oscillatory motion of the crack depending on the material property constraints. Results are also presented for a simulation of ASTM`s standard fracture test E399. Comparisons of ABAQUS/Explicit results with experiments or other analytical/numerical results are made.

  5. Modeling trends from North American Breeding Bird Survey data: a spatially explicit approach

    USGS Publications Warehouse

    Bled, Florent; Sauer, John R.; Pardieck, Keith L.; Doherty, Paul; Royle, J. Andy

    2013-01-01

    Population trends, defined as interval-specific proportional changes in population size, are often used to help identify species of conservation interest. Efficient modeling of such trends depends on the consideration of the correlation of population changes with key spatial and environmental covariates. This can provide insights into causal mechanisms and allow spatially explicit summaries at scales that are of interest to management agencies. We expand the hierarchical modeling framework used in the North American Breeding Bird Survey (BBS) by developing a spatially explicit model of temporal trend using a conditional autoregressive (CAR) model. By adopting a formal spatial model for abundance, we produce spatially explicit abundance and trend estimates. Analyses based on large-scale geographic strata such as Bird Conservation Regions (BCR) can suffer from basic imbalances in spatial sampling. Our approach addresses this issue by providing an explicit weighting based on the fundamental sample allocation unit of the BBS. We applied the spatial model to three species from the BBS. Species have been chosen based upon their well-known population change patterns, which allows us to evaluate the quality of our model and the biological meaning of our estimates. We also compare our results with the ones obtained for BCRs using a nonspatial hierarchical model (Sauer and Link 2011). Globally, estimates for mean trends are consistent between the two approaches but spatial estimates provide much more precise trend estimates in regions on the edges of species ranges that were poorly estimated in non-spatial analyses. Incorporating a spatial component in the analysis not only allows us to obtain relevant and biologically meaningful estimates for population trends, but also enables us to provide a flexible framework in order to obtain trend estimates for any area.

  6. All-electron self-consistent G W in the Matsubara-time domain: Implementation and benchmarks of semiconductors and insulators

    NASA Astrophysics Data System (ADS)

    Chu, Iek-Heng; Trinastic, Jonathan P.; Wang, Yun-Peng; Eguiluz, Adolfo G.; Kozhevnikov, Anton; Schulthess, Thomas C.; Cheng, Hai-Ping

    2016-03-01

    The G W approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computationally efficient G W approach that calculates central properties within the Matsubara-time domain using the modified version of elk, the full-potential linearized augmented plane wave (FP-LAPW) package. Continuous-pole expansion (CPE), a recently proposed analytic continuation method, has been incorporated and compared to the widely used Padé approximation. Full crystal symmetry has been employed for computational speedup. We have applied our approach to 18 well-studied semiconductors/insulators that cover a wide range of band gaps computed at the levels of single-shot G0W0 , partially self-consistent G W0 , and fully self-consistent G W (full-G W ), in conjunction with the diagonal approximation. Our calculations show that G0W0 leads to band gaps that agree well with experiment for the case of simple s -p electron systems, whereas full-G W is required for improving the band gaps in 3 d electron systems. In addition, G W0 almost always predicts larger band gap values compared to full-G W , likely due to the substantial underestimation of screening effects as well as the diagonal approximation. Both the CPE method and Padé approximation lead to similar band gaps for most systems except strontium titantate, suggesting that further investigation into the latter approximation is necessary for strongly correlated systems. Moreover, the calculated cation d band energies suggest that both full-G W and G W0 lead to results in good agreement with experiment. Our computed band gaps serve as important benchmarks for the accuracy of the Matsubara-time G W approach.

  7. Representing Learning Designs--Making Design Explicit and Shareable

    ERIC Educational Resources Information Center

    Conole, Grainne; Wills, Sandra

    2013-01-01

    Most teachers' design practice is implicit and practice based, focusing primarily on discipline content. In recent years, a number of visual design representations have emerged that help guide teachers' design practice, enabling them to create explicit designs, which can then be shared and discussed with others. These design representations help…

  8. Measuring Implicit and Explicit Attitudes toward Foreign-Accented Speech

    ERIC Educational Resources Information Center

    Pantos, Andrew J.

    2010-01-01

    The purpose of this research was to investigate the nature of listeners' attitudes toward foreign-accented speech and the manner in which those attitudes are formed. This study measured 165 participants' implicit and explicit attitudes toward US- and foreign-accented audio stimuli. Implicit attitudes were measured with an audio Implicit…

  9. Explicit versus implicit social cognition testing in autism spectrum disorder.

    PubMed

    Callenmark, Björn; Kjellin, Lars; Rönnqvist, Louise; Bölte, Sven

    2014-08-01

    Although autism spectrum disorder is defined by reciprocal social-communication impairments, several studies have found no evidence for altered social cognition test performance. This study examined explicit (i.e. prompted) and implicit (i.e. spontaneous) variants of social cognition testing in autism spectrum disorder. A sample of 19 adolescents with autism spectrum disorder and 19 carefully matched typically developing controls completed the Dewey Story Test. 'Explicit' (multiple-choice answering format) and 'implicit' (free interview) measures of social cognition were obtained. Autism spectrum disorder participants did not differ from controls regarding explicit social cognition performance. However, the autism spectrum disorder group performed more poorly than controls on implicit social cognition performance in terms of spontaneous perspective taking and social awareness. Findings suggest that social cognition alterations in autism spectrum disorder are primarily implicit in nature and that an apparent absence of social cognition difficulties on certain tests using rather explicit testing formats does not necessarily mean social cognition typicality in autism spectrum disorder. PMID:24104519

  10. Are Explicit Apologies Proportional to the Offenses They Address?

    ERIC Educational Resources Information Center

    Heritage, John; Raymond, Chase Wesley

    2016-01-01

    We consider here Goffman's proposal of proportionality between virtual offenses and remedial actions, based on the examination of 102 cases of explicit apologies. To this end, we offer a typology of the primary apology formats within the dataset, together with a broad categorization of the types of virtual offenses to which these apologies are…

  11. Individual Goals and Academic Literacy: Integrating Authenticity and Explicitness

    ERIC Educational Resources Information Center

    Beck, Sarah W.

    2009-01-01

    Finding a way to integrate authentic learning experiences and explicit instruction is essential if teachers are to adapt to the current policy environment while at the same time acknowledging the rights of students to determine their own goals for literacy learning. Toward this end, the author presents a case study of one student's development as…

  12. Challenging Stereotypes about Academic Writing: Complexity, Elaboration, Explicitness

    ERIC Educational Resources Information Center

    Biber, Douglas; Gray, Bethany

    2010-01-01

    The stereotypical view of professional academic writing is that it is grammatically complex, with elaborated structures, and with meaning relations expressed explicitly. In contrast, spoken registers, especially conversation, are believed to have the opposite characteristics. Our goal in the present paper is to challenge these stereotypes, based…

  13. Implicit Knowledge, Explicit Knowledge, and General Language Proficiency.

    ERIC Educational Resources Information Center

    Han, Youngju; Ellis, Rod

    1998-01-01

    Explores ways of measuring implicit and explicit second language (L2) knowledge and examines the relationship between these measures and measures of general language proficiency. Factor analysis revealed a two-factor solution, reflecting a clear distinction between measures that incorporated a time constraint and those that did not. (Author/VWL)

  14. Explicit Constructivism: A Missing Link in Ineffective Lectures?

    ERIC Educational Resources Information Center

    Prakash, E. S.

    2010-01-01

    This study tested the possibility that interactive lectures explicitly based on activating learners' prior knowledge and driven by a series of logical questions might enhance the effectiveness of lectures. A class of 54 students doing the respiratory system course in the second year of the Bachelor of Medicine and Bachelor of Surgery program in my…

  15. General Equilibrium in a Nutshell: An Explicit Function Example.

    ERIC Educational Resources Information Center

    Yunker, James A.

    1998-01-01

    Describes a general equilibrium model that fills the gap between the general function models described in price-theory textbooks and the numerical practice of general equilibrium analysis used in contemporary policy assessment. This model uses explicit mathematical forms but general parameter values. Includes graphs and statistical tables. (MJP)

  16. Effect of explicit dimension instruction on speech category learning

    PubMed Central

    Chandrasekaran, Bharath; Yi, Han-Gyol; Smayda, Kirsten E.; Maddox, W. Todd

    2015-01-01

    Learning non-native speech categories is often considered a challenging task in adulthood. This difficulty is driven by cross-language differences in weighting critical auditory dimensions that differentiate speech categories. For example, previous studies have shown that differentiating Mandarin tonal categories requires attending to dimensions related to pitch height and direction. Relative to native speakers of Mandarin, the pitch direction dimension is under-weighted by native English speakers. In the current study, we examined the effect of explicit instructions (dimension instruction) on native English speakers' Mandarin tone category learning within the framework of a dual-learning systems (DLS) model. This model predicts that successful speech category learning is initially mediated by an explicit, reflective learning system that frequently utilizes unidimensional rules, with an eventual switch to a more implicit, reflexive learning system that utilizes multidimensional rules. Participants were explicitly instructed to focus and/or ignore the pitch height dimension, the pitch direction dimension, or were given no explicit prime. Our results show that instruction instructing participants to focus on pitch direction, and instruction diverting attention away from pitch height resulted in enhanced tone categorization. Computational modeling of participant responses suggested that instruction related to pitch direction led to faster and more frequent use of multidimensional reflexive strategies, and enhanced perceptual selectivity along the previously underweighted pitch direction dimension. PMID:26542400

  17. Explicit versus Implicit Questioning: Inviting All Children to Think Mathematically

    ERIC Educational Resources Information Center

    Parks, Amy Noelle

    2010-01-01

    Background/Context: Open-ended, or implicit, questioning has been described as central to reform teaching in mathematics. However, concerns about equity have caused some researchers to question whether this kind of teaching is productive for all children. Purpose: This study explores the role that implicit and explicit questions played in…

  18. Reexamining the Role of Explicit Information in Processing Instruction

    ERIC Educational Resources Information Center

    Fernandez, Claudia

    2008-01-01

    The present study sought to observe, through online treatments, whether explicit information assists acquisition in a way that has not been measured in previous processing instruction (PI) studies. Two experiments examined learners' behavior while they processed Spanish sentences with object-verb-subject (OVS) word order and Spanish subjunctive…

  19. Being Explicit about Modeling: A First Person Study in India

    ERIC Educational Resources Information Center

    Setty, Rohit Boggarm

    2013-01-01

    In this dissertation, I examine the work involved in teacher educator modeling. In particular, the study is concerned with modeling that aims to explicitly make teaching practices visible, learnable, and that does so in particularly demonstrative ways. One form of this type of modeling is what I term "dialogic modeling." The study…

  20. Explicitly representing soil microbial processes in Earth system models

    NASA Astrophysics Data System (ADS)

    Wieder, William R.; Allison, Steven D.; Davidson, Eric A.; Georgiou, Katerina; Hararuk, Oleksandra; He, Yujie; Hopkins, Francesca; Luo, Yiqi; Smith, Matthew J.; Sulman, Benjamin; Todd-Brown, Katherine; Wang, Ying-Ping; Xia, Jianyang; Xu, Xiaofeng

    2015-10-01

    Microbes influence soil organic matter decomposition and the long-term stabilization of carbon (C) in soils. We contend that by revising the representation of microbial processes and their interactions with the physicochemical soil environment, Earth system models (ESMs) will make more realistic global C cycle projections. Explicit representation of microbial processes presents considerable challenges due to the scale at which these processes occur. Thus, applying microbial theory in ESMs requires a framework to link micro-scale process-level understanding and measurements to macro-scale models used to make decadal- to century-long projections. Here we review the diversity, advantages, and pitfalls of simulating soil biogeochemical cycles using microbial-explicit modeling approaches. We present a roadmap for how to begin building, applying, and evaluating reliable microbial-explicit model formulations that can be applied in ESMs. Drawing from experience with traditional decomposition models, we suggest the following: (1) guidelines for common model parameters and output that can facilitate future model intercomparisons; (2) development of benchmarking and model-data integration frameworks that can be used to effectively guide, inform, and evaluate model parameterizations with data from well-curated repositories; and (3) the application of scaling methods to integrate microbial-explicit soil biogeochemistry modules within ESMs. With contributions across scientific disciplines, we feel this roadmap can advance our fundamental understanding of soil biogeochemical dynamics and more realistically project likely soil C response to environmental change at global scales.

  1. Flexibles Grouping, Explicit Reading Instruction in Elementary School

    ERIC Educational Resources Information Center

    Dubé, France; Dorval, Catherine; Bessette, Lyne

    2013-01-01

    The objective of this collaborative research is to evaluate the impact of a pedagogical intervention that combines flexible grouping and explicit instruction of reading comprehension strategies. The development of competencies is spread over a two years interval. However, despite this quite long implementation period, several Quebec students still…

  2. Explicit versus Implicit Social Cognition Testing in Autism Spectrum Disorder

    ERIC Educational Resources Information Center

    Callenmark, Björn; Kjellin, Lars; Rönnqvist, Louise; Bölte, Sven

    2014-01-01

    Although autism spectrum disorder is defined by reciprocal social-communication impairments, several studies have found no evidence for altered social cognition test performance. This study examined explicit (i.e. prompted) and implicit (i.e. spontaneous) variants of social cognition testing in autism spectrum disorder. A sample of 19 adolescents…

  3. Explicit Integration of Extremely Stiff Reaction Networks: Asymptotic Methods

    SciTech Connect

    Guidry, Mike W; Budiardja, R.; Feger, E.; Billings, J. J.; Hix, William Raphael; Messer, O.E.B.; Roche, K. J.; McMahon, E.; He, M.

    2013-01-01

    We show that, even for extremely stiff systems, explicit integration may compete in both accuracy and speed with implicit methods if algebraic methods are used to stabilize the numerical integration. The stabilizing algebra differs for systems well removed from equilibrium and those near equilibrium. This paper introduces a quantitative distinction between these two regimes and addresses the former case in depth, presenting explicit asymptotic methods appropriate when the system is extremely stiff but only weakly equilibrated. A second paper [1] examines quasi-steady-state methods as an alternative to asymptotic methods in systems well away from equilibrium and a third paper [2] extends these methods to equilibrium conditions in extremely stiff systems using partial equilibrium methods. All three papers present systematic evidence for timesteps competitive with implicit methods. Because explicit methods can execute a timestep faster than an implicit method, our results imply that algebraically stabilized explicit algorithms may offer a means to integration of larger networks than have been feasible previously in various disciplines.

  4. Beyond Explicit Rule Learning: Automatizing Second Language Morphosyntax.

    ERIC Educational Resources Information Center

    DeKeyser, Robert M.

    1997-01-01

    Presents a fine-grained analysis of extensive empirical data on the automatization of explicitly learned rules of morphosyntax in a second language. Results indicate that the learning of morphosyntactic rules is highly skill-specific and that these skills develop gradually over time, adhering to the same power function learning curve as the…

  5. "See Translation": Explicit and Implicit Language Policies on Facebook

    ERIC Educational Resources Information Center

    Hendus, Ulrike

    2015-01-01

    The currently tested "See Translation" button can be considered an expression of Facebook's explicit language policy. It offers the users fast and easy translations of others' status updates and can therefore be seen as diminishing language barriers and reducing the need for a lingua franca in polylingual networks, thus enhancing…

  6. Attention to Explicit and Implicit Contrast in Verb Learning

    ERIC Educational Resources Information Center

    Childers, Jane B.; Hirshkowitz, Amy; Benavides, Kristin

    2014-01-01

    Contrast information could be useful for verb learning, but few studies have examined children's ability to use this type of information. Contrast may be useful when children are told explicitly that different verbs apply, or when they hear two different verbs in a single context. Three studies examine children's attention to different…

  7. Explicitly Representing Soil Microbial Processes In Earth System Models

    SciTech Connect

    Wieder, William R.; Allison, Steven D.; Davidson, Eric A.; Georgiou, Katrina; Hararuk, Oleksandra; He, Yujie; Hopkins, Francesca; Luo, Yiqi; Smith, Mathew J.; Sulman, Benjamin; Todd-Brown, Katherine EO; Wang, Ying-Ping; Xia, Jianyang; Xu, Xiaofeng

    2015-10-26

    Microbes influence soil organic matter (SOM) decomposition and the long-term stabilization of carbon (C) in soils. We contend that by revising the representation of microbial processes and their interactions with the physicochemical soil environment, Earth system models (ESMs) may make more realistic global C cycle projections. Explicit representation of microbial processes presents considerable challenges due to the scale at which these processes occur. Thus, applying microbial theory in ESMs requires a framework to link micro-scale process-level understanding and measurements to macro-scale models used to make decadal- to century-long projections. Here, we review the diversity, advantages, and pitfalls of simulating soil biogeochemical cycles using microbial-explicit modeling approaches. We present a roadmap for how to begin building, applying, and evaluating reliable microbial-explicit model formulations that can be applied in ESMs. Drawing from experience with traditional decomposition models we suggest: (1) guidelines for common model parameters and output that can facilitate future model intercomparisons; (2) development of benchmarking and model-data integration frameworks that can be used to effectively guide, inform, and evaluate model parameterizations with data from well-curated repositories; and (3) the application of scaling methods to integrate microbial-explicit soil biogeochemistry modules within ESMs. With contributions across scientific disciplines, we feel this roadmap can advance our fundamental understanding of soil biogeochemical dynamics and more realistically project likely soil C response to environmental change at global scales.

  8. Implicit and Explicit Learning in Individuals with Agrammatic Aphasia

    ERIC Educational Resources Information Center

    Schuchard, Julia; Thompson, Cynthia K.

    2014-01-01

    Implicit learning is a process of acquiring knowledge that occurs without conscious awareness of learning, whereas explicit learning involves the use of overt strategies. To date, research related to implicit learning following stroke has been largely restricted to the motor domain and has rarely addressed implications for language. The present…

  9. Working Towards Explicit Modelling: Experiences of a New Teacher Educator

    ERIC Educational Resources Information Center

    White, Elizabeth

    2011-01-01

    As a new teacher educator of beginner teachers on the Graduate Teacher Programme in a large School of Education in a UK university, I have reflected on how I have been able to develop the effectiveness of modelling good professional practice to student-teachers. In this paper I will present ways in which I have made modelling more explicit, how…

  10. Explicit Code and Comprehension Instruction for English Learners

    ERIC Educational Resources Information Center

    Manyak, Patrick C.; Bauer, Eurydice B.

    2008-01-01

    Explicit code and comprehension instruction is important for English learners (ELs), and several key findings from research on young ELs learning to read initially in English can offer guidelines for developing effective code-based instruction for these children. The authors of this column address comprehension instruction for ELs, suggesting…

  11. Implicit and Explicit Recasts in L2 Oral French Interaction

    ERIC Educational Resources Information Center

    Erlam, Rosemary; Loewen, Shawn

    2010-01-01

    This laboratory-based study of second- and third-year American university students learning French examines the effectiveness of implicit and explicit corrective feedback on noun-adjective agreement errors. The treatment consisted of one hour of interactive tasks. Implicit feedback was operationalized as a single recast with interrogative…

  12. A Framework for Explicit Vocabulary Instruction with English Language Learners

    ERIC Educational Resources Information Center

    Nisbet, Deanna L.; Tindall, Evie R.

    2015-01-01

    Academic vocabulary development is critical to the success of all learners--particularly English language learners (ELLs). This article presents a framework for integrating explicit academic vocabulary instruction for ELLs into middle school classrooms. The framework embodies five research-based principles and serves as a vehicle for structuring…

  13. Sexually Explicit Media, Gender Differences, and Evolutionary Theory.

    ERIC Educational Resources Information Center

    Malamuth, Neil M.

    1996-01-01

    Notes that media scholars often resist the use of the evolutionary paradigm. Discusses two problems: an overly simplistic view of evolutionary models; and a distrust of ideological implications. Develops an evolutionary model proposing that gender differences in the consumption of sexually explicit media is, in part, the result of inherited…

  14. The Role of Explicit Need Strength for Emotions during Learning

    ERIC Educational Resources Information Center

    Flunger, Barbara; Pretsch, Johanna; Schmitt, Manfred; Ludwig, Peter

    2013-01-01

    According to self-determination theory, the satisfaction of the basic needs for autonomy, competence, and relatedness influences achievement emotions and situational interest. The present study investigated whether domain-specific explicit need strength moderated the impact of need satisfaction/dissatisfaction on the outcomes achievement emotions…

  15. Enhancing "Reading Mastery" Programs Using Explicit "Reading to Learn" Formats

    ERIC Educational Resources Information Center

    Marchand-Martella, Nancy E.; McGlocklin, Linda M.; Miller, Darcey E.; Martella, Ronald C.

    2006-01-01

    Vocabulary and text comprehension strategies are acknowledged as critical components of any comprehensive reading program. This article highlights the scientifically-based research on effective reading instruction related to vocabulary and comprehension development. Specifically, the article provides explicit formats integrating these important…

  16. Explicit- and Implicit Bullying Attitudes in Relation to Bullying Behavior

    ERIC Educational Resources Information Center

    van Goethem, Anne A. J.; Scholte, Ron H. J.; Wiers, Reinout W.

    2010-01-01

    The main aim of this study was to examine whether an assessment of implicit bullying attitudes could add to the prediction of bullying behavior after controlling for explicit bullying attitudes. Primary school children (112 boys and 125 girls, M age = 11 years, 5 months) completed two newly developed measures of implicit bullying attitudes (a…

  17. Making the Tacit Explicit: Children's Strategies for Classroom Writing

    ERIC Educational Resources Information Center

    Silby, Alison; Watts, Mike

    2015-01-01

    A key highlight of this study is generating evidence of children "making aware the unaware", making tacit knowledge explicit. The research explores the levels of awareness in thinking used by eight 7-8 year-old children when engaged in school-based genre writing tasks. The focus is on analysing children's awareness of their thought…

  18. Revising Geology Labs To Explicitly Use the Scientific Method.

    ERIC Educational Resources Information Center

    Hannula, Kimberly A.

    2003-01-01

    Proposes that content- or skill-based labs can be revised to explicitly involve the scientific method by asking students to propose hypotheses before making observations. Students' self-assessment showed they felt that they learned a great deal from this style of labs and found the labs to be fun; however, students felt that they learned little…

  19. Comparing Switch Costs: Alternating Runs and Explicit Cuing

    ERIC Educational Resources Information Center

    Altmann, Erik M.

    2007-01-01

    The task-switching literature routinely conflates different operational definitions of switch cost, its predominant behavioral measure. This article is an attempt to draw attention to differences between the two most common definitions, alternating-runs switch cost (ARS) and explicit-cuing switch cost (ECS). ARS appears to include both the costs…

  20. Optimizing Language Instruction: Matters of Explicitness, Practice, and Cue Learning

    ERIC Educational Resources Information Center

    Stafford, Catherine A.; Bowden, Harriet Wood; Sanz, Cristina

    2012-01-01

    Input exposure is essential for nonprimary language learning, but the importance of explicit instruction and corrective feedback continues to be debated. If instruction is required, how might it be optimized in terms of its nature and timing? In this study, 65 Spanish-English bilinguals were introduced to Latin through an interactive computer…

  1. Implicit and Explicit Category Learning by Capuchin Monkeys (Cebus apella)

    PubMed Central

    Smith, J. David; Crossley, Matthew J.; Boomer, Joseph; Church, Barbara A.; Beran, Michael J.; Ashby, F. Gregory

    2012-01-01

    Current theories of human categorization differentiate an explicit, rule-based system of category learning from an implicit system that slowly associates regions of perceptual space with response outputs. The researchers extended this theoretical differentiation to the category learning of New World primates. Four capuchins learned categories of circular sine-wave gratings that varied in bar spatial frequency and orientation. The rule-based and information-integration tasks, respectively, had one-dimensional and two-dimensional solutions. Capuchins, like humans, strongly dimensionalized the stimuli and learned the rule-based task more easily. The results strengthen the suggestion that nonhuman primates have some structural components of humans’ capacity for explicit categorization, which in humans is linked to declarative cognition and consciousness. The results also strengthen the primate contrast to other vertebrate species that may lack the explicit system. Therefore, the results raise important questions about the origins of the explicit categorization system during cognitive evolution and about its overall phylogenetic distribution. PMID:22023264

  2. Effect of explicit dimensional instruction on speech category learning.

    PubMed

    Chandrasekaran, Bharath; Yi, Han-Gyol; Smayda, Kirsten E; Maddox, W Todd

    2016-02-01

    Learning nonnative speech categories is often considered a challenging task in adulthood. This difficulty is driven by cross-language differences in weighting critical auditory dimensions that differentiate speech categories. For example, previous studies have shown that differentiating Mandarin tonal categories requires attending to dimensions related to pitch height and direction. Relative to native speakers of Mandarin, the pitch direction dimension is underweighted by native English speakers. In the current study, we examined the effect of explicit instructions (dimension instruction) on native English speakers' Mandarin tone category learning within the framework of a dual-learning systems (DLS) model. This model predicts that successful speech category learning is initially mediated by an explicit, reflective learning system that frequently utilizes unidimensional rules, with an eventual switch to a more implicit, reflexive learning system that utilizes multidimensional rules. Participants were explicitly instructed to focus and/or ignore the pitch height dimension, the pitch direction dimension, or were given no explicit prime. Our results show that instruction instructing participants to focus on pitch direction, and instruction diverting attention away from pitch height, resulted in enhanced tone categorization. Computational modeling of participant responses suggested that instruction related to pitch direction led to faster and more frequent use of multidimensional reflexive strategies and enhanced perceptual selectivity along the previously underweighted pitch direction dimension. PMID:26542400

  3. Stable explicit schemes for equations of Schroedinger type

    NASA Technical Reports Server (NTRS)

    Mickens, Ronald E.

    1989-01-01

    A method for constructing explicit finite-difference schemes which can be used to solve Schroedinger-type partial-differential equations is presented. A forward Euler scheme that is conditionally stable is given by the procedure. The results presented are based on the analysis of the simplest Schroedinger type equation.

  4. Solvent Reaction Field Potential inside an Uncharged Globular Protein: A Bridge between Implicit and Explicit Solvent Models?

    PubMed Central

    Baker, Nathan A.; McCammon, J. Andrew

    2008-01-01

    The solvent reaction field potential of an uncharged protein immersed in Simple Point Charge/Extended (SPC/E) explicit solvent was computed over a series of molecular dynamics trajectories, intotal 1560 ns of simulation time. A finite, positive potential of 13 to 24 kbTec−1 (where T = 300K), dependent on the geometry of the solvent-accessible surface, was observed inside the biomolecule. The primary contribution to this potential arose from a layer of positive charge density 1.0 Å from the solute surface, on average 0.008 ec/Å3, which we found to be the product of a highly ordered first solvation shell. Significant second solvation shell effects, including additional layers of charge density and a slight decrease in the short-range solvent-solvent interaction strength, were also observed. The impact of these findings on implicit solvent models was assessed by running similar explicit-solvent simulations on the fully charged protein system. When the energy due to the solvent reaction field in the uncharged system is accounted for, correlation between per-atom electrostatic energies for the explicit solvent model and a simple implicit (Poisson) calculation is 0.97, and correlation between per-atom energies for the explicit solvent model and a previously published, optimized Poisson model is 0.99. PMID:17949217

  5. [Applicability analysis of spatially explicit model of leaf litter in evergreen broad-leaved forests].

    PubMed

    Zhao, Qing-Qing; Liu, He-Ming; Jonard, Mathieu; Wang, Zhang-Hua; Wang, Xi-Hua

    2014-11-01

    The spatially explicit model of leaf litter can help to understand its dispersal process, which is very important to predict the distribution pattern of leaves on the surface of the earth. In this paper, the spatially explicit model of leaf litter was developed for 20 tree species using litter trap data from the mapped forest plot in an evergreen broad-leaved forest in Tiantong, Zhejiang Pro- vince, eastern China. Applicability of the model was analyzed. The model assumed an allometric equation between diameter at breast height (DBH) and leaf litter amount, and the leaf litter declined exponentially with the distance. Model parameters were estimated by the maximum likelihood method. Results showed that the predicted and measured leaf litter amounts were significantly correlated, but the prediction accuracies varied widely for the different tree species, averaging at 49.3% and ranging from 16.0% and 74.0%. Model qualities of tree species significantly correlated with the standard deviations of the leaf litter amount per trap, DBH of the tree species and the average leaf dry mass of tree species. There were several ways to improve the forecast precision of the model, such as installing the litterfall traps according to the distribution of the tree to cover the different classes of the DBH and distance apart from the parent trees, determining the optimal dispersal function of each tree species, and optimizing the existing dispersal function. PMID:25898606

  6. Stress tensor correlators in three dimensional gravity

    NASA Astrophysics Data System (ADS)

    Bagchi, Arjun; Grumiller, Daniel; Merbis, Wout

    2016-03-01

    We calculate holographically arbitrary n -point correlators of the boundary stress tensor in three-dimensional Einstein gravity with negative or vanishing cosmological constant. We provide explicit expressions up to 5-point (connected) correlators and show consistency with the Galilean conformal field theory Ward identities and recursion relations of correlators, which we derive. This provides a novel check of flat space holography in three dimensions.

  7. Implicit versus explicit momentum relaxation time solution for semiconductor nanowires

    NASA Astrophysics Data System (ADS)

    Marin, E. G.; Ruiz, F. G.; Godoy, A.; Tienda-Luna, I. M.; Gámiz, F.

    2015-07-01

    We discuss the necessity of the exact implicit Momentum Relaxation Time (MRT) solution of the Boltzmann transport equation in order to achieve reliable carrier mobility results in semiconductor nanowires. Firstly, the implicit solution for a 1D electron gas with a isotropic bandstructure is presented resulting in the formulation of a simple matrix system. Using this solution as a reference, the explicit approach is demonstrated to be inaccurate for the calculation of inelastic anisotropic mechanisms such as polar optical phonons, characteristic of III-V materials. Its validity for elastic and isotropic mechanisms is also evaluated. Finally, the implications of the MRT explicit approach inaccuracies on the total mobility of Si and III-V NWs are studied.

  8. An explicit-solvent conformation search method using open software

    PubMed Central

    Gaalswyk, Kari

    2016-01-01

    Computer modeling is a popular tool to identify the most-probable conformers of a molecule. Although the solvent can have a large effect on the stability of a conformation, many popular conformational search methods are only capable of describing molecules in the gas phase or with an implicit solvent model. We have developed a work-flow for performing a conformation search on explicitly-solvated molecules using open source software. This method uses replica exchange molecular dynamics (REMD) to sample the conformational states of the molecule efficiently. Cluster analysis is used to identify the most probable conformations from the simulated trajectory. This work-flow was tested on drug molecules α-amanitin and cabergoline to illustrate its capabilities and effectiveness. The preferred conformations of these molecules in gas phase, implicit solvent, and explicit solvent are significantly different. PMID:27280078

  9. Implicit versus explicit momentum relaxation time solution for semiconductor nanowires

    SciTech Connect

    Marin, E. G. Ruiz, F. G. Godoy, A. Tienda-Luna, I. M.; Gámiz, F.

    2015-07-14

    We discuss the necessity of the exact implicit Momentum Relaxation Time (MRT) solution of the Boltzmann transport equation in order to achieve reliable carrier mobility results in semiconductor nanowires. Firstly, the implicit solution for a 1D electron gas with a isotropic bandstructure is presented resulting in the formulation of a simple matrix system. Using this solution as a reference, the explicit approach is demonstrated to be inaccurate for the calculation of inelastic anisotropic mechanisms such as polar optical phonons, characteristic of III-V materials. Its validity for elastic and isotropic mechanisms is also evaluated. Finally, the implications of the MRT explicit approach inaccuracies on the total mobility of Si and III-V NWs are studied.

  10. Approximate explicit analytic solution of the Elenbaas-Heller equation

    NASA Astrophysics Data System (ADS)

    Liao, Meng-Ran; Li, Hui; Xia, Wei-Dong

    2016-08-01

    The Elenbaas-Heller equation describing the temperature field of a cylindrically symmetrical non-radiative electric arc has been solved, and approximate explicit analytic solutions are obtained. The radial distributions of the heat-flux potential and the electrical conductivity have been figured out briefly by using some special simplification techniques. The relations between both the core heat-flux potential and the electric field with the total arc current have also been given in several easy explicit formulas. Besides, the special voltage-ampere characteristic of electric arcs is explained intuitionally by a simple expression involving the Lambert W-function. The analyses also provide a preliminary estimation of the Joule heating per unit length, which has been verified in previous investigations. Helium arc is used to examine the theories, and the results agree well with the numerical computations.

  11. On explicit algebraic stress models for complex turbulent flows

    NASA Technical Reports Server (NTRS)

    Gatski, T. B.; Speziale, C. G.

    1992-01-01

    Explicit algebraic stress models that are valid for three-dimensional turbulent flows in noninertial frames are systematically derived from a hierarchy of second-order closure models. This represents a generalization of the model derived by Pope who based his analysis on the Launder, Reece, and Rodi model restricted to two-dimensional turbulent flows in an inertial frame. The relationship between the new models and traditional algebraic stress models -- as well as anistropic eddy visosity models -- is theoretically established. The need for regularization is demonstrated in an effort to explain why traditional algebraic stress models have failed in complex flows. It is also shown that these explicit algebraic stress models can shed new light on what second-order closure models predict for the equilibrium states of homogeneous turbulent flows and can serve as a useful alternative in practical computations.

  12. An explicit-solvent conformation search method using open software.

    PubMed

    Gaalswyk, Kari; Rowley, Christopher N

    2016-01-01

    Computer modeling is a popular tool to identify the most-probable conformers of a molecule. Although the solvent can have a large effect on the stability of a conformation, many popular conformational search methods are only capable of describing molecules in the gas phase or with an implicit solvent model. We have developed a work-flow for performing a conformation search on explicitly-solvated molecules using open source software. This method uses replica exchange molecular dynamics (REMD) to sample the conformational states of the molecule efficiently. Cluster analysis is used to identify the most probable conformations from the simulated trajectory. This work-flow was tested on drug molecules α-amanitin and cabergoline to illustrate its capabilities and effectiveness. The preferred conformations of these molecules in gas phase, implicit solvent, and explicit solvent are significantly different. PMID:27280078

  13. An implicit-explicit Eulerian Godunov scheme for compressible flow

    SciTech Connect

    Collins, J.P.; Colella, P.; Glaz, H.M.

    1995-02-01

    A hybrid implicit-explicit scheme is developed for Eulerian hydrodynamics. The hybridization is a continuous switch and operates on each characteristic field separately. The explicit scheme is a version of the second-order Geodunov scheme; the implicit method is only first-order accurate in time but leads to a block tridiagonal matrix inversion for efficiency and is unconditionally stable for the case of linear advection. The methodology is described for the cases of linear advection, for nonlinear scalar problems, and for gas dynamics. An important element of our work is the use of a modified Engquist-Osher flux function in place of the Godunov flux. Several numerical results are presented to demonstrate the properties of the method, especially stable numerical shocks at very high CFL numbers and second-order accurate steady states. 24 refs., 6 figs., 2 tabs.

  14. Discrepancies between implicit and explicit motivation and unhealthy eating behavior.

    PubMed

    Job, Veronika; Oertig, Daniela; Brandstätter, Veronika; Allemand, Mathias

    2010-08-01

    Many people change their eating behavior as a consequence of stress. One source of stress is intrapersonal psychological conflict as caused by discrepancies between implicit and explicit motives. In the present research, we examined whether eating behavior is related to this form of stress. Study 1 (N=53), a quasi-experimental study in the lab, showed that the interaction between the implicit achievement motive disposition and explicit commitment toward an achievement task significantly predicts the number of snacks consumed in a consecutive taste test. In cross-sectional Study 2 (N=100), with a sample of middle-aged women, overall motive discrepancy was significantly related to diverse indices of unsettled eating. Regression analyses revealed interaction effects specifically for power and achievement motivation and not for affiliation. Emotional distress further partially mediated the relationship between the overall motive discrepancy and eating behavior. PMID:20545817

  15. Explicit photochemical mechanism for atmospheric oxidation of n-butane

    SciTech Connect

    Wen, L.

    1992-01-01

    Alkanes, being an important component of atmosphere, serve as precursors to ozone formation in urban and rural air masses. An explicit photochemical oxidation mechanism for n-butane, which is the major hydrocarbon component of automobile exhaust, is created in this work. The yields of organic nitrates from n-butane, n-pentane, and methyl ethyl ketone photooxidations were studied in Teflon bag and smog chamber experiments. Comparing with the expression currently using the most atmospheric model studies, the total butyl nitrates yield obtained in this work is about 36% lower, and the ratio of primary to secondary butyl nitrates is slightly higher. It is shown in this work that the yields of hydroxyl and carbonyl butyl nitrates are very low, and can be ignored in the explicit photochemical mechanisms. The explicit photochemical oxidation mechanism for methyl ethyl ketone (MEK) was created first because it is the major product from photooxidation of n-butane. The explicit photochemical oxidation mechanism for n-butane, created later, draws on the MEK mechanism. The mechanisms were tested by comparing model predictions with experimental observations from smog chamber experiments. The comparisons were conducted for species which had experimental observation data, such as O[sub 3], NO, and NO[sub 2], n-butane, MEK, organic nitrates, and aldehydes species. The sixteen smog chamber experiments, used in model simulations, were conducted during 1978 to 1992. The mechanisms are mainly based on the available kinetic data in literature and the experimental result in this work. The rate constants for some reactions in the mechanisms were adjusted to make a better fit with the experimental observations. These reactions were: reaction of OH and n-butane to form secondary butyl peroxy radical, decomposition of secondary butoxy radical, and reaction of OH and MEK.

  16. An explicit realization of fractional statistics in one dimension

    SciTech Connect

    Sree Ranjani, S. Panigrahi, P.K. Kapoor, A.K. Khare, A.

    2009-05-15

    An explicit realization of anyons is provided, using the three-body Calogero model. The fact that in the coupling domain, -1/4

  17. Exact and explicit solitary wave solutions to some nonlinear equations

    SciTech Connect

    Jiefang Zhang

    1996-08-01

    Exact and explicit solitary wave solutions are obtained for some physically interesting nonlinear evolutions and wave equations in physics and other fields by using a special transformation. These equations include the KdV-Burgers equation, the MKdV-Burgers equation, the combined KdV-MKdV equation, the Newell-Whitehead equation, the dissipative {Phi}{sup 4}-model equation, the generalized Fisher equation, and the elastic-medium wave equation.

  18. Modeling the Explicit Chemistry of Anthropogenic and Biogenic Organic Aerosols

    SciTech Connect

    Madronich, Sasha

    2015-12-09

    The atmospheric burden of Secondary Organic Aerosols (SOA) remains one of the most important yet uncertain aspects of the radiative forcing of climate. This grant focused on improving our quantitative understanding of SOA formation and evolution, by developing, applying, and improving a highly detailed model of atmospheric organic chemistry, the Generation of Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A) model. Eleven (11) publications have resulted from this grant.

  19. Explicit Low-Thrust Guidance for Reference Orbit Targeting

    NASA Technical Reports Server (NTRS)

    Lam, Try; Udwadia, Firdaus E.

    2013-01-01

    The problem of a low-thrust spacecraft controlled to a reference orbit is addressed in this paper. A simple and explicit low-thrust guidance scheme with constrained thrust magnitude is developed by combining the fundamental equations of motion for constrained systems from analytical dynamics with a Lyapunov-based method. Examples are given for a spacecraft controlled to a reference trajectory in the circular restricted three body problem.

  20. NFFLOW: A reservoir simulator incorporating explicit fractures (SPE 153890)

    SciTech Connect

    Boyle, E.J.; Sams, W.N.

    2012-01-01

    NFFLOW is a research code that quickly and inexpensively simulates flow in moderately fractured reservoirs. It explicitly recognizes fractures separately from rock matrix. In NFFLOW fracture flow is proportional to the pressure gradient along the fracture, and flow in the rock matrix is determined by Darcy’s Law. The two flow mechanisms are coupled through the pressure gradient between a fracture and its adjacent rock matrix. Presented is a promising change to NFFLOW that allows for flow across a rock matrix block.

  1. Correlational Neural Networks.

    PubMed

    Chandar, Sarath; Khapra, Mitesh M; Larochelle, Hugo; Ravindran, Balaraman

    2016-02-01

    Common representation learning (CRL), wherein different descriptions (or views) of the data are embedded in a common subspace, has been receiving a lot of attention recently. Two popular paradigms here are canonical correlation analysis (CCA)-based approaches and autoencoder (AE)-based approaches. CCA-based approaches learn a joint representation by maximizing correlation of the views when projected to the common subspace. AE-based methods learn a common representation by minimizing the error of reconstructing the two views. Each of these approaches has its own advantages and disadvantages. For example, while CCA-based approaches outperform AE-based approaches for the task of transfer learning, they are not as scalable as the latter. In this work, we propose an AE-based approach, correlational neural network (CorrNet), that explicitly maximizes correlation among the views when projected to the common subspace. Through a series of experiments, we demonstrate that the proposed CorrNet is better than AE and CCA with respect to its ability to learn correlated common representations. We employ CorrNet for several cross-language tasks and show that the representations learned using it perform better than the ones learned using other state-of-the-art approaches. PMID:26654210

  2. Explicit memory, procedural learning and lexical priming in Alzheimer's disease.

    PubMed

    Deweer, B; Ergis, A M; Fossati, P; Pillon, B; Boller, F; Agid, Y; Dubois, B

    1994-03-01

    Different aspects of memory functions were studied in two groups of patients with Alzheimer's disease (AD) and in normal elderly controls. The tests included: explicit memory tests with free and cued recall, and recognition measures; learning of a motor skill; learning of a perceptual skill with verbal material; a priming task with the word stem completion paradigm. The data confirmed that, besides severe impairment for all measures of explicit memory, AD patients were able to learn and retain normally a motor skill in the rotor pursuit task, even across a long retention interval. Moreover, sparing of procedural learning was not restricted to motor tasks, since patients learned normally a mirror-reading task, demonstrating (a) rapid acquisition of the procedure, and (b) acquisition of item-specific information for repeated words. This last effect is accounted for in terms of repetition priming effects rather than of explicit memory strategies, since patients had also normal repetition effect in the word stem completion paradigm. PMID:8004981

  3. Explicit Integration of Extremely Stiff Reaction Networks: Partial Equilibrium Methods

    SciTech Connect

    Guidry, Mike W; Billings, J. J.; Hix, William Raphael

    2013-01-01

    In two preceding papers [1,2] we have shown that, when reaction networks are well removed from equilibrium, explicit asymptotic and quasi-steady-state approximations can give algebraically stabilized integration schemes that rival standard implicit methods in accuracy and speed for extremely stiff systems. However, we also showed that these explicit methods remain accurate but are no longer competitive in speed as the network approaches equilibrium. In this paper we analyze this failure and show that it is associated with the presence of fast equilibration timescales that neither asymptotic nor quasi-steady-state approximations are able to remove efficiently from the numerical integration. Based on this understanding, we develop a partial equilibrium method to deal effectively with the new partial equilibrium methods, give an integration scheme that plausibly can deal with the stiffest networks, even in the approach to equilibrium, with accuracy and speed competitive with that of implicit methods. Thus we demonstrate that algebraically stabilized explicit methods may offer alternatives to implicit integration of even extremely stiff systems, and that these methods may permit integration of much larger networks than have been feasible previously in a variety of fields.

  4. Depth migration in transversely isotropic media with explicit operators

    SciTech Connect

    Uzcategui, O.

    1994-12-01

    The author presents and analyzes three approaches to calculating explicit two-dimensional (2D) depth-extrapolation filters for all propagation modes (P, SV, and SH) in transversely isotropic media with vertical and tilted axis of symmetry. These extrapolation filters are used to do 2D poststack depth migration, and also, just as for isotropic media, these 2D filters are used in the McClellan transformation to do poststack 3D depth migration. Furthermore, the same explicit filters can also be used to do depth-extrapolation of prestack data. The explicit filters are derived by generalizations of three different approaches: the modified Taylor series, least-squares, and minimax methods initially developed for isotropic media. The examples here show that the least-squares and minimax methods produce filters with accurate extrapolation (measured in the ability to position steep reflectors) for a wider range of propagation angles than that obtained using the modified Taylor series method. However, for low propagation angles, the modified Taylor series method has smaller amplitude and phase errors than those produced by the least-squares and minimax methods. These results suggest that to get accurate amplitude estimation, modified Taylor series filters would be somewhat preferred in areas with low dips. In areas with larger dips, the least-squares and minimax methods would give a distinctly better delineation of the subsurface structures.

  5. Deferred Feedback Sharply Dissociates Implicit and Explicit Category Learning

    PubMed Central

    Smith, J. David; Boomer, Joseph; Zakrzewski, Alexandria; Roeder, Jessica; Church, Barbara A.; Ashby, F. Gregory

    2014-01-01

    The controversy over multiple category-learning systems is reminiscent of the controversy over multiple memory systems. Researchers continue to seek paradigms to sharply dissociate explicit category-learning processes (featuring verbalizeable category rules) from implicit category-learning processes (featuring learned stimulus-response associations that lie outside of declarative cognition). We contribute a new dissociative paradigm, adapting from comparative psychology the technique of deferred-rearranged reinforcement. Participants learned matched category tasks that had either a one-dimensional, rule-based solution or a multidimensional, information-integration solution. They received feedback only after each block of trials, with their positive outcomes grouped and their negative outcomes grouped. Deferred-rearranged reinforcement qualitatively eliminated implicit, information-integration category learning. It left intact explicit, rule-based category learning. Moreover, implicit category learners—facing deferred-rearranged reinforcement—turned by default and information-processing necessity to rule-based strategies that poorly suited their nominal category task. The results represent one of the strongest explicit-implicit dissociations yet seen in the categorization literature. PMID:24335605

  6. Deferred feedback sharply dissociates implicit and explicit category learning.

    PubMed

    Smith, J David; Boomer, Joseph; Zakrzewski, Alexandria C; Roeder, Jessica L; Church, Barbara A; Ashby, F Gregory

    2014-02-01

    The controversy over multiple category-learning systems is reminiscent of the controversy over multiple memory systems. Researchers continue to seek paradigms to sharply dissociate explicit category-learning processes (featuring category rules that can be verbalized) from implicit category-learning processes (featuring learned stimulus-response associations that lie outside declarative cognition). We contribute a new dissociative paradigm, adapting the technique of deferred-rearranged reinforcement from comparative psychology. Participants learned matched category tasks that had either a one-dimensional, rule-based solution or a multidimensional, information-integration solution. They received feedback either immediately or after each block of trials, with the feedback organized such that positive outcomes were grouped and negative outcomes were grouped (deferred-rearranged reinforcement). Deferred reinforcement qualitatively eliminated implicit, information-integration category learning. It left intact explicit, rule-based category learning. Moreover, implicit-category learners facing deferred-rearranged reinforcement turned by default and information-processing necessity to rule-based strategies that poorly suited their nominal category task. The results represent one of the strongest explicit-implicit dissociations yet seen in the categorization literature. PMID:24335605

  7. Explicit Determination of Piezoelectric Eshelby Tensors for a Spheroidal Inclusion

    SciTech Connect

    Yozo Mikata

    2001-06-21

    In this paper, by systematically treating the integrals involved in the piezoelectric inclusion problem, explicit results were obtained for the piezoelectric Eshelby tensors for a spheroidal inclusion aligned along the axis of the anisotropy in a transversely isotropic piezoelectric material. This problem was first treated by Dunn and Wienecke (1996) using a Green's function approach, which closely follows Withers' approach (1989) for an ellipsoidal inclusion problem in a transversely isotropic elastic medium. The same problem was recently treated by Michelitsch and Levin (2000) also using a Green's function approach. In this paper, a different method was used to obtain the explicit results for the piezoelectric Eshelby tensors for a spheroidal inclusion. The method is a direct extension of a more unified approach, which has been recently developed by Mikata (2000), which is based on Deeg's results (1980) on a piezoelectric inclusion problem. The main advantage of this method is that it is more straightforward and simpler than Dunn and Wienecke (1996), or Michelitsch and Levin (2000), and the results are a little bit more explicit than their solutions. The key step of this paper is an analytical closed form evaluation of several integrals, which was made possible after a careful treatment of a certain bi-cubic equation.

  8. Explicit versus implicit social cognition testing in autism spectrum disorder

    PubMed Central

    Callenmark, Björn; Kjellin, Lars; Rönnqvist, Louise

    2014-01-01

    Although autism spectrum disorder is defined by reciprocal social-communication impairments, several studies have found no evidence for altered social cognition test performance. This study examined explicit (i.e. prompted) and implicit (i.e. spontaneous) variants of social cognition testing in autism spectrum disorder. A sample of 19 adolescents with autism spectrum disorder and 19 carefully matched typically developing controls completed the Dewey Story Test. ‘Explicit’ (multiple-choice answering format) and ‘implicit’ (free interview) measures of social cognition were obtained. Autism spectrum disorder participants did not differ from controls regarding explicit social cognition performance. However, the autism spectrum disorder group performed more poorly than controls on implicit social cognition performance in terms of spontaneous perspective taking and social awareness. Findings suggest that social cognition alterations in autism spectrum disorder are primarily implicit in nature and that an apparent absence of social cognition difficulties on certain tests using rather explicit testing formats does not necessarily mean social cognition typicality in autism spectrum disorder. PMID:24104519

  9. Sleep benefits in parallel implicit and explicit measures of episodic memory.

    PubMed

    Weber, Frederik D; Wang, Jing-Yi; Born, Jan; Inostroza, Marion

    2014-04-01

    Research in rats using preferences during exploration as a measure of memory has indicated that sleep is important for the consolidation of episodic-like memory, i.e., memory for an event bound into specific spatio-temporal context. How these findings relate to human episodic memory is unclear. We used spontaneous preferences during visual exploration and verbal recall as, respectively, implicit and explicit measures of memory, to study effects of sleep on episodic memory consolidation in humans. During encoding before 10-h retention intervals that covered nighttime sleep or daytime wakefulness, two groups of young adults were presented with two episodes that were 1-h apart. Each episode entailed a spatial configuration of four different faces in a 3 × 3 grid of locations. After the retention interval, implicit spatio-temporal recall performance was assessed by eye-tracking visual exploration of another configuration of four faces of which two were from the first and second episode, respectively; of the two faces one was presented at the same location as during encoding and the other at another location. Afterward explicit verbal recall was assessed. Measures of implicit and explicit episodic memory retention were positively correlated (r = 0.57, P < 0.01), and were both better after nighttime sleep than daytime wakefulness (P < 0.05). In the sleep group, implicit episodic memory recall was associated with increased fast spindles during nonrapid eye movement (NonREM) sleep (r = 0.62, P < 0.05). Together with concordant observations in rats our results indicate that consolidation of genuinely episodic memory benefits from sleep. PMID:24634354

  10. Implicit and explicit preferences for physical attractiveness in a romantic partner: a double dissociation in predictive validity.

    PubMed

    Eastwick, Paul W; Eagly, Alice H; Finkel, Eli J; Johnson, Sarah E

    2011-11-01

    Five studies develop and examine the predictive validity of an implicit measure of the preference for physical attractiveness in a romantic partner. Three hypotheses were generally supported. First, 2 variants of the go/no-go association task revealed that participants, on average, demonstrate an implicit preference (i.e., a positive spontaneous affective reaction) for physical attractiveness in a romantic partner. Second, these implicit measures were not redundant with a traditional explicit measure: The correlation between these constructs was .00 on average, and the implicit measures revealed no reliable sex differences, unlike the explicit measure. Third, explicit and implicit measures exhibited a double dissociation in predictive validity. Specifically, explicit preferences predicted the extent to which attractiveness was associated with participants' romantic interest in opposite-sex photographs but not their romantic interest in real-life opposite-sex speed-daters or confederates. Implicit preferences showed the opposite pattern. This research extends prior work on implicit processes in romantic relationships and offers the first demonstration that any measure of a preference for a particular characteristic in a romantic partner (an implicit measure of physical attractiveness, in this case) predicts individuals' evaluation of live potential romantic partners. PMID:21767032

  11. Reconstruction of explicit structural properties at the nanoscale via spectroscopic microscopy

    NASA Astrophysics Data System (ADS)

    Cherkezyan, Lusik; Zhang, Di; Subramanian, Hariharan; Taflove, Allen; Backman, Vadim

    2016-02-01

    The spectrum registered by a reflected-light bright-field spectroscopic microscope (SM) can quantify the microscopically indiscernible, deeply subdiffractional length scales within samples such as biological cells and tissues. Nevertheless, quantification of biological specimens via any optical measures most often reveals ambiguous information about the specific structural properties within the studied samples. Thus, optical quantification remains nonintuitive to users from the diverse fields of technique application. In this work, we demonstrate that the SM signal can be analyzed to reconstruct explicit physical measures of internal structure within label-free, weakly scattering samples: characteristic length scale and the amplitude of spatial refractive-index (RI) fluctuations. We present and validate the reconstruction algorithm via finite-difference time-domain solutions of Maxwell's equations on an example of exponential spatial correlation of RI. We apply the validated algorithm to experimentally measure structural properties within isolated cells from two genetic variants of HT29 colon cancer cell line as well as within a prostate tissue biopsy section. The presented methodology can lead to the development of novel biophotonics techniques that create two-dimensional maps of explicit structural properties within biomaterials: the characteristic size of macromolecular complexes and the variance of local mass density.

  12. Reconstruction of explicit structural properties at the nanoscale via spectroscopic microscopy.

    PubMed

    Cherkezyan, Lusik; Zhang, Di; Subramanian, Hariharan; Taflove, Allen; Backman, Vadim

    2016-02-01

    The spectrum registered by a reflected-light bright-field spectroscopic microscope (SM) can quantify the microscopically indiscernible, deeply subdiffractional length scales within samples such as biological cells and tissues. Nevertheless, quantification of biological specimens via any optical measures most often reveals ambiguous information about the specific structural properties within the studied samples. Thus, optical quantification remains nonintuitive to users from the diverse fields of technique application. In this work, we demonstrate that the SM signal can be analyzed to reconstruct explicit physical measures of internal structure within label-free, weakly scattering samples: characteristic length scale and the amplitude of spatial refractive-index (RI) fluctuations. We present and validate the reconstruction algorithm via finite-difference time-domain solutions of Maxwell's equations on an example of exponential spatial correlation of RI. We apply the validated algorithm to experimentally measure structural properties within isolated cells from two genetic variants of HT29 colon cancer cell line as well as within a prostate tissue biopsy section. The presented methodology can lead to the development of novel biophotonics techniques that create two-dimensional maps of explicit structural properties within biomaterials: the characteristic size of macromolecular complexes and the variance of local mass density. PMID:26886803

  13. Parameter and uncertainty estimation for mechanistic, spatially explicit epidemiological models

    NASA Astrophysics Data System (ADS)

    Finger, Flavio; Schaefli, Bettina; Bertuzzo, Enrico; Mari, Lorenzo; Rinaldo, Andrea

    2014-05-01

    Epidemiological models can be a crucially important tool for decision-making during disease outbreaks. The range of possible applications spans from real-time forecasting and allocation of health-care resources to testing alternative intervention mechanisms such as vaccines, antibiotics or the improvement of sanitary conditions. Our spatially explicit, mechanistic models for cholera epidemics have been successfully applied to several epidemics including, the one that struck Haiti in late 2010 and is still ongoing. Calibration and parameter estimation of such models represents a major challenge because of properties unusual in traditional geoscientific domains such as hydrology. Firstly, the epidemiological data available might be subject to high uncertainties due to error-prone diagnosis as well as manual (and possibly incomplete) data collection. Secondly, long-term time-series of epidemiological data are often unavailable. Finally, the spatially explicit character of the models requires the comparison of several time-series of model outputs with their real-world counterparts, which calls for an appropriate weighting scheme. It follows that the usual assumption of a homoscedastic Gaussian error distribution, used in combination with classical calibration techniques based on Markov chain Monte Carlo algorithms, is likely to be violated, whereas the construction of an appropriate formal likelihood function seems close to impossible. Alternative calibration methods, which allow for accurate estimation of total model uncertainty, particularly regarding the envisaged use of the models for decision-making, are thus needed. Here we present the most recent developments regarding methods for parameter and uncertainty estimation to be used with our mechanistic, spatially explicit models for cholera epidemics, based on informal measures of goodness of fit.

  14. Attention to Explicit and Implicit Contrast in Verb Learning

    PubMed Central

    Childers, Jane B.; Hirshkowitz, Amy; Benavides, Kristin

    2013-01-01

    Contrast information could be useful for verb learning, but few studies have examined children’s ability to use this type of information. Contrast may be useful when children are told explicitly that different verbs apply, or when they hear two different verbs in a single context. Three studies examine children’s attention to different types of contrast as they learn new verbs. Study 1 shows that 3 ½-year-olds can use both implicit contrast (“I’m meeking it. I’m koobing it.”) and explicit contrast (“I’m meeking it. I’m not meeking it.”) when learning a new verb, while a control group’s responses did not differ from chance. Study 2 shows that even though children at this age who hear explicit contrast statements differ from a control group, they do not reliably extend a newly learned verb to events with new objects. In Study 3, children in three age groups were given both comparison and contrast information, not in blocks of trials as in past studies, but in a procedure that interleaved both cues. Results show that while 2 ½-year-olds were unable to use these cues when asked to compare and contrast, by 3 ½, children are beginning to be able to process these cues and use them to influence their verb extensions, and by 4 ½ years, children are proficient at integrating multiple cues when learning and extending new verbs. Together these studies examine children’s use of contrast in verb learning, a potentially important source of information that has been rarely studied. PMID:24982599

  15. Integrating remote sensing and spatially explicit epidemiological modeling

    NASA Astrophysics Data System (ADS)

    Finger, Flavio; Knox, Allyn; Bertuzzo, Enrico; Mari, Lorenzo; Bompangue, Didier; Gatto, Marino; Rinaldo, Andrea

    2015-04-01

    Spatially explicit epidemiological models are a crucial tool for the prediction of epidemiological patterns in time and space as well as for the allocation of health care resources. In addition they can provide valuable information about epidemiological processes and allow for the identification of environmental drivers of the disease spread. Most epidemiological models rely on environmental data as inputs. They can either be measured in the field by the means of conventional instruments or using remote sensing techniques to measure suitable proxies of the variables of interest. The later benefit from several advantages over conventional methods, including data availability, which can be an issue especially in developing, and spatial as well as temporal resolution of the data, which is particularly crucial for spatially explicit models. Here we present the case study of a spatially explicit, semi-mechanistic model applied to recurring cholera outbreaks in the Lake Kivu area (Democratic Republic of the Congo). The model describes the cholera incidence in eight health zones on the shore of the lake. Remotely sensed datasets of chlorophyll a concentration in the lake, precipitation and indices of global climate anomalies are used as environmental drivers. Human mobility and its effect on the disease spread is also taken into account. Several model configurations are tested on a data set of reported cases. The best models, accounting for different environmental drivers, and selected using the Akaike information criterion, are formally compared via cross validation. The best performing model accounts for seasonality, El Niño Southern Oscillation, precipitation and human mobility.

  16. Evolution of costly explicit memory and cumulative culture.

    PubMed

    Nakamaru, Mayuko

    2016-06-21

    Humans can acquire new information and modify it (cumulative culture) based on their learning and memory abilities, especially explicit memory, through the processes of encoding, consolidation, storage, and retrieval. Explicit memory is categorized into semantic and episodic memories. Animals have semantic memory, while episodic memory is unique to humans and essential for innovation and the evolution of culture. As both episodic and semantic memory are needed for innovation, the evolution of explicit memory influences the evolution of culture. However, previous theoretical studies have shown that environmental fluctuations influence the evolution of imitation (social learning) and innovation (individual learning) and assume that memory is not an evolutionary trait. If individuals can store and retrieve acquired information properly, they can modify it and innovate new information. Therefore, being able to store and retrieve information is essential from the perspective of cultural evolution. However, if both storage and retrieval were too costly, forgetting and relearning would have an advantage over storing and retrieving acquired information. In this study, using mathematical analysis and individual-based simulations, we investigate whether cumulative culture can promote the coevolution of costly memory and social and individual learning, assuming that cumulative culture improves the fitness of each individual. The conclusions are: (1) without cumulative culture, a social learning cost is essential for the evolution of storage-retrieval. Costly storage-retrieval can evolve with individual learning but costly social learning does not evolve. When low-cost social learning evolves, the repetition of forgetting and learning is favored more than the evolution of costly storage-retrieval, even though a cultural trait improves the fitness. (2) When cumulative culture exists and improves fitness, storage-retrieval can evolve with social and/or individual learning, which

  17. Explicit Pore Pressure Material Model in Carbon-Cloth Phenolic

    NASA Technical Reports Server (NTRS)

    Gutierrez-Lemini, Danton; Ehle, Curt

    2003-01-01

    An explicit material model that uses predicted pressure in the pores of a carbon-cloth phenolic (CCP) composite has been developed. This model is intended to be used within a finite-element model to predict phenomena specific to CCP components of solid-fuel-rocket nozzles subjected to high operating temperatures and to mechanical stresses that can be great enough to cause structural failures. Phenomena that can be predicted with the help of this model include failures of specimens in restrained-thermal-growth (RTG) tests, pocketing erosion, and ply lifting

  18. Comment on "Electromagnetic Radiation under Explicit Symmetry Breaking"

    NASA Astrophysics Data System (ADS)

    Simovski, C.; Miroshnichenko, A. E.; Belov, P.; Krasnok, A.

    2015-09-01

    Recently published paper [PRL 114, 147701 (2015)] contains several misleading statements and misinterpretations of known facts. The main massage of the paper [PRL 114, 147701 (2015)] is as follows: "We have shown that explicit symmetry breaking in the structural configuration of charges leads to symmetry breaking of the electric field which results in electromagnetic radiation due to non-conservative current within a localized region of space and time" seems to transcend mere empiricism, touching the theoretical foundations of electromagnetism. Moreover, basic mistakes are numerous in this article and its main claim is wrong. Below we prove it citing the paper and arguing against it.

  19. Improving Explicit Congestion Notification with the Mark-Front Strategy

    NASA Technical Reports Server (NTRS)

    Liu, Chunlei; Jain, Raj

    2001-01-01

    Delivering congestion signals is essential to the performance of networks. Current TCP/IP networks use packet losses to signal congestion. Packet losses not only reduces TCP performance, but also adds large delay. Explicit Congestion Notification (ECN) delivers a faster indication of congestion and has better performance. However, current ECN implementations mark the packet from the tail of the queue. In this paper, we propose the mark-front strategy to send an even faster congestion signal. We show that mark-front strategy reduces buffer size requirement, improves link efficiency and provides better fairness among users. Simulation results that verify our analysis are also presented.

  20. Explicit estimates in the Bramson-Kalikow model

    NASA Astrophysics Data System (ADS)

    C, Gallesco; S, Gallo; Y, Takahashi D.

    2014-09-01

    The aim of this paper is to explicitly compute parameters for which the Bramson-Kalikow (BK) model exhibits phase transition. The main ingredient of the proof is a simple new criterion for non-uniqueness of g-measures. We show that the existence of multiple g-measures compatible with a function g can be proved by estimating the \\bar{d} -distances between some suitably chosen Markov chains. The method is optimal for the important class of binary regular attractive kernels, which includes the BK model.

  1. Assessment of an Explicit Algebraic Reynolds Stress Model

    NASA Technical Reports Server (NTRS)

    Carlson, Jan-Renee

    2005-01-01

    This study assesses an explicit algebraic Reynolds stress turbulence model in the in the three-dimensional Reynolds averaged Navier-Stokes (RANS) solver, ISAAC (Integrated Solution Algorithm for Arbitrary Con gurations). Additionally, it compares solutions for two select configurations between ISAAC and the RANS solver PAB3D. This study compares with either direct numerical simulation data, experimental data, or empirical models for several different geometries with compressible, separated, and high Reynolds number flows. In general, the turbulence model matched data or followed experimental trends well, and for the selected configurations, the computational results of ISAAC closely matched those of PAB3D using the same turbulence model.

  2. Optimized explicit-solvent replica exchange molecular dynamics from scratch.

    PubMed

    Nadler, Walter; Hansmann, Ulrich H E

    2008-08-28

    Replica exchange molecular dynamics (REMD) simulations have become an important tool to study proteins and other biological molecules in silico. However, such investigations require considerable, and often prohibitive, numerical effort when the molecules are simulated in explicit solvents. In this communication we show that in this case the cost can be minimized by choosing the number of replicas as N(opt) approximately 1+0.594 radical C ln(Tmax/Tmin), where C is the specific heat, and the temperatures distributed according to Ti(opt) approximately T min(Tmax/Tmin)(i-1)/(N-1). PMID:18671362

  3. The ladder problem: Painlevé integrability and explicit solution

    NASA Astrophysics Data System (ADS)

    Andriopoulos, K.; Leach, P. G. L.; Nucci, M. C.

    2003-11-01

    We consider the n-dimensional ladder system, that is the homogeneous quadratic system of first-order differential equations of the form \\dot {x}_i = x_i\\sum_{j = 1} ^n a_{ij}x_j, i = 1,n , where (aij) = (i + 1 - j), i, j = 1, n, introduced by Imai and Hirata (2002 Preprint nlin.SI/0212007 v1 3). The ladder system is found to be integrable for all n in terms of the Painlevé analysis and its solution is explicitly given.

  4. The tripole vortex: Experimental evidence and explicit solutions.

    PubMed

    Kizner, Ziv; Khvoles, Ruvim

    2004-01-01

    Based on experimental evidence, explicit vorticity-distributed solutions to the Euler equations in two dimensions are constructed describing the tripole vortex. The vortex form and the solution outside the region of nonzero vorticity are derived analytically, while the interior is solved numerically. The continuous-vorticity solution reproduces the main features of the tripoles observed in laboratory experiments and numerical simulations-their shape, flow pattern, and the form of the nonlinear vorticity vs streamfunction relation. The approach followed in the construction of a tripole proves to be beneficial in the search for higher-order multipoles, an example being a smooth quadrupole solution. PMID:15324169

  5. Minimalist explicit solvation models for surface loops in proteins.

    PubMed

    White, Ronald P; Meirovitch, Hagai

    2006-01-01

    We have performed molecular dynamics simulations of protein surface loops solvated by explicit water, where a prime focus of the study is the small numbers (e.g., ~100) of explicit water molecules employed. The models include only part of the protein (typically 500 - 1000 atoms), and the water molecules are restricted to a region surrounding the loop. In this study, the number of water molecules (N(w)) is systematically varied, and convergence with large N(w) is monitored to reveal N(w)(min), the minimum number required for the loop to exhibit realistic (fully hydrated) behavior. We have also studied protein surface coverage, as well as diffusion and residence times for water molecules as a function of N(w). A number of other modeling parameters are also tested. These include the number of environmental protein atoms explicitly considered in the model, as well as two ways to constrain the water molecules to the vicinity of the loop (where we find one of these methods to perform better when N(w) is small). The results (for RMSD and its fluctuations for four loops) are further compared to much larger, fully solvated systems (using ~10,000 water molecules under periodic boundary conditions and Ewald electrostatics), and to results for the GBSA implicit solvation model. We find that the loop backbone can stabilize with a surprisingly small number of water molecules (as low as 5 molecules per amino acid residue). The side chains of the loop require somewhat larger N(w), where the atomic fluctuations become too small if N(w) is further reduced. Thus, in general, we find adequate hydration to occur at roughly 12 water molecules per residue. This is an important result, because at this hydration level, computational times are comparable to those required for GBSA. Therefore these "minimalist explicit models" can provide a viable and potentially more accurate alternative. The importance of protein loop modeling is discussed in the context of these, and other, loop models

  6. The Implicit and Explicit alpha-mu Schemes

    NASA Technical Reports Server (NTRS)

    Chang, Sin-Chung; Himansu, Ananda

    1997-01-01

    Artificial numerical dissipation is an important issue in large Reynolds number computations. In such computations, the artificial dissipation inherent in traditional numerical schemes can overwhelm the physical dissipation and yield inaccurate results on meshes of practical size. In the present work, the space-time conservation element and solution element method is used to construct new and accurate numerical schemes such that artificial numerical dissipation will not overwhelm physical dissipation. Specifically, these schemes have the property that numerical dissipation vanishes when the physical viscosity goes to zero. These new schemes therefore accurately model the physical dissipation even when it is extremely small. The method of space-time conservation element and solution element, currently under development, is a nontraditional numerical method for solving conservation laws. The method is developed on the basis of local and global flux conservation in a space-time domain, in which space and time are treated in a unified manner. Explicit solvers for model and fluid dynamic conservation laws have previously been investigated. In this paper, we introduce a new concept in the design of implicit schemes, and use it to construct two highly accurate solvers for a convection-diffusion equation. The two schemes become identical in the pure convection case, and in the pure diffusion case. The implicit schemes are applicable over the whole Reynolds number range, from purely diffusive equations to purely inviscid (convective) equations. The stability and consistency of the schemes are analyzed, and some numerical results are presented. It is shown that, in the inviscid case, the new schemes become explicit and their amplification factors are identical to those of the Leapfrog scheme. On the other hand, in the pure diffusion case, their principal amplification factor becomes the amplification factor of the Crank-Nicolson scheme. We also construct an explicit solver

  7. Quantum Trajectories for Squeezed Input Processes: Explicit Solutions

    NASA Astrophysics Data System (ADS)

    Dabrowska, Anita; Gough, John

    2016-03-01

    We consider the quantum (trajectories) filtering equation for the case when the system is driven by Bose field inputs prepared in an arbitrary non-zero mean Gaussian state. The a posteriori evolution of the system is conditioned by the results of a single or double homodyne measurements. The system interacting with the Bose field is a single cavity mode taken initially in a Gaussian state. We show explicit solutions using the method of characteristic functions to the filtering equations exploiting the linear Gaussian nature of the problem.

  8. Explicit mapping of acoustic regimes for wind instruments

    NASA Astrophysics Data System (ADS)

    Missoum, Samy; Vergez, Christophe; Doc, Jean-Baptiste

    2014-09-01

    This paper proposes a methodology to map the various acoustic regimes of wind instruments. The maps can be generated in a multidimensional space consisting of design, control parameters, and initial conditions. The boundaries of the maps are obtained explicitly in terms of the parameters using a Support Vector Machine (SVM) classifier as well as a dedicated adaptive sampling scheme. The approach is demonstrated on a simplified clarinet model for which several maps are generated based on different criteria. Examples of computation of the probability of occurrence of a specific acoustic regime are also provided. In addition, the approach is demonstrated on a design optimization example for optimal intonation.

  9. Adaptive contact elements for three-dimensional explicit transient analysis

    SciTech Connect

    Kulak, R.F.

    1989-01-01

    A finite element method was developed for treating the mechanics of contact between deformable bodies. The method uses a family of adaptive interface elements, which were based on the penalty method, to handle the changing contact configurations that can occur between discretized contacting bodies. The nodal connectivity of these interface elements was allowed to change during the computations in order to accommodate finite sliding. The infusion of these elements in the interface satisfies the stress equilibrium condition during contact. Explicit forms for the nodal internal forces are presented. The methodology has been coded and several sample problems are presented. 23 refs., 29 figs., 6 tabs.

  10. Explicit solutions of one-dimensional total variation problem

    NASA Astrophysics Data System (ADS)

    Makovetskii, Artyom; Voronin, Sergei; Kober, Vitaly

    2015-09-01

    This work deals with denosing of a one-dimensional signal corrupted by additive white Gaussian noise. A common way to solve the problem is to utilize the total variation (TV) method. Basically, the TV regularization minimizes a functional consisting of the sum of fidelity and regularization terms. We derive explicit solutions of the one-dimensional TV regularization problem that help us to restore noisy signals with a direct, non-iterative algorithm. Computer simulation results are provided to illustrate the performance of the proposed algorithm for restoration of noisy signals.

  11. Direct folding simulation of a long helix in explicit water

    NASA Astrophysics Data System (ADS)

    Gao, Ya; Lu, Xiaoliang; Duan, Lili; Zhang, Dawei; Mei, Ye; Zhang, John Z. H.

    2013-05-01

    A recently proposed Polarizable Hydrogen Bond (PHB) method has been employed to simulate the folding of a 53 amino acid helix (PDB ID 2KHK) in explicit water. Under PHB simulation, starting from a fully extended structure, the peptide folds into the native state as confirmed by measured time evolutions of radius of gyration, root mean square deviation (RMSD), and native hydrogen bond. Free energy and cluster analysis show that the folded helix is thermally stable under the PHB model. Comparison of simulation results under, respectively, PHB and standard nonpolarizable force field demonstrates that polarization is critical for stable folding of this long α-helix.

  12. Voluntary explicit versus involuntary conceptual memory are associated with dissociable fMRI responses in hippocampus, amygdala, and parietal cortex for emotional and neutral word pairs.

    PubMed

    Ramponi, Cristina; Barnard, Philip J; Kherif, Ferath; Henson, Richard N

    2011-08-01

    Although functional neuroimaging studies have supported the distinction between explicit and implicit forms of memory, few have matched explicit and implicit tests closely, and most of these tested perceptual rather than conceptual implicit memory. We compared event-related fMRI responses during an intentional test, in which a group of participants used a cue word to recall its associate from a prior study phase, with those in an incidental test, in which a different group of participants used the same cue to produce the first associate that came to mind. Both semantic relative to phonemic processing at study, and emotional relative to neutral word pairs, increased target completions in the intentional test, but not in the incidental test, suggesting that behavioral performance in the incidental test was not contaminated by voluntary explicit retrieval. We isolated the neural correlates of successful retrieval by contrasting fMRI responses to studied versus unstudied cues for which the equivalent "target" associate was produced. By comparing the difference in this repetition-related contrast across the intentional and incidental tests, we could identify the correlates of voluntary explicit retrieval. This contrast revealed increased bilateral hippocampal responses in the intentional test, but decreased hippocampal responses in the incidental test. A similar pattern in the bilateral amygdale was further modulated by the emotionality of the word pairs, although surprisingly only in the incidental test. Parietal regions, however, showed increased repetition-related responses in both tests. These results suggest that the neural correlates of successful voluntary explicit memory differ in directionality, even if not in location, from the neural correlates of successful involuntary implicit (or explicit) memory, even when the incidental test taps conceptual processes. PMID:20807058

  13. Implicit and Explicit Categorization: A Tale of Four Species

    PubMed Central

    Smith, J. David; Berg, Mark E.; Cook, Robert G.; Murphy, Matthew S.; Crossley, Matthew J.; Boomer, Joe; Spiering, Brian; Beran, Michael J.; Church, Barbara A.; Ashby, F. Gregory; Grace, Randolph C.

    2013-01-01

    Categorization is essential for survival, and it is a widely studied cognitive adaptation in humans and animals. An influential neuroscience perspective differentiates in humans an explicit, rule-based categorization system from an implicit system that slowly associates response outputs to different regions of perceptual space. This perspective is being extended to study categorization in other vertebrate species, using category tasks that have a one-dimensional, rule-based solution or a two-dimensional, information-integration solution. Humans, macaques, and capuchin monkeys strongly dimensionalize perceptual stimuli and learn rule-based tasks more quickly. In sharp contrast, pigeons learn these two tasks equally quickly. Pigeons represent a cognitive system in which the commitment to dimensional analysis and category rules was not strongly made. Their results may reveal the character of the ancestral vertebrate categorization system from which that of primates emerged. The primate results establish continuity with human cognition, suggesting that nonhuman primates share aspects of humans' capacity for explicit cognition. The emergence of dimensional analysis and rule learning could have been an important step in primates' cognitive evolution. PMID:22981878

  14. Explicit constructivism: a missing link in ineffective lectures?

    PubMed

    Prakash, E S

    2010-06-01

    This study tested the possibility that interactive lectures explicitly based on activating learners' prior knowledge and driven by a series of logical questions might enhance the effectiveness of lectures. A class of 54 students doing the respiratory system course in the second year of the Bachelor of Medicine and Bachelor of Surgery program in my university was randomized to two groups to receive one of two types of lectures, "typical" lectures (n = 28, 18 women and 10 men) or "constructivist" lectures (n = 26, 19 women and 7 men), on the same topic: the regulation of respiration. Student pretest scores in the two groups were comparable (P > 0.1). Students that received the constructivist lectures did much better in the posttest conducted immediately after the lectures (6.8 +/- 3.4 for constructivist lectures vs. 4.2 +/- 2.3 for typical lectures, means +/- SD, P = 0.004). Although both types of lectures were well received, students that received the constructivist lectures appeared to have been more satisfied with their learning experience. However, on a posttest conducted 4 mo later, scores obtained by students in the two groups were not any different (6.9 +/- 3 for constructivist lectures vs. 6.9 +/- 3.7 for typical lectures, P = 0.94). This study adds to the increasing body of evidence that there is a case for the use of interactive lectures that make the construction of knowledge and understanding explicit, easy, and enjoyable to learners. PMID:20522904

  15. Explicit modeling of human-object interactions in realistic videos.

    PubMed

    Prest, Alessandro; Ferrari, Vittorio; Schmid, Cordelia

    2013-04-01

    We introduce an approach for learning human actions as interactions between persons and objects in realistic videos. Previous work typically represents actions with low-level features such as image gradients or optical flow. In contrast, we explicitly localize in space and track over time both the object and the person, and represent an action as the trajectory of the object w.r.t. to the person position. Our approach relies on state-of-the-art techniques for human detection, object detection, and tracking. We show that this results in human and object tracks of sufficient quality to model and localize human-object interactions in realistic videos. Our human-object interaction features capture the relative trajectory of the object w.r.t. the human. Experimental results on the Coffee and Cigarettes dataset, the video dataset of, and the Rochester Daily Activities dataset show that 1) our explicit human-object model is an informative cue for action recognition; 2) it is complementary to traditional low-level descriptors such as 3D--HOG extracted over human tracks. We show that combining our human-object interaction features with 3D-HOG improves compared to their individual performance as well as over the state of the art. PMID:22889819

  16. Marriage and Family Therapy Trainees' Reports of Explicit Weight Bias.

    PubMed

    Pratt, Keeley J; Palmer, Elizabeth; Cravens, Jaclyn D; Ferriby, Megan; Balk, Elizabeth; Cai, Yin

    2016-04-01

    Discrimination based on an individual's weight has been observed in health care, education, retail, and other public sectors (Puhl & Huer, Obesity, 17, 941, 2007). Such inequity, known as "weight bias," generates negative short-term and long-term consequences for the individuals that experience it (Puhl & Brownell, Weight bias in health care settings, 2007). Past research has shown that healthcare trainees exhibit weight bias (Phelan et al., Obesity, 22, 1201, 2014; Wigton & McGaghie, Journal of General Internal Medicine, 16, 262, 2001), yet little focus is given to weight bias in marriage and family therapy (MFT) education. The purpose of this study was to survey MFT students (N = 162) to explore weight bias and how contextual factors associate with weight bias. Participants in MFT programs reported explicit weight bias, with specific contextual factors associating with more bias. Female participants reported more fear of gaining weight, and individuals who identified as overweight had higher rates of explicit weight bias. Contextual differences and implications for training programs are discussed. PMID:25728034

  17. Explicit energy expansion for general odd-degree polynomial potentials

    NASA Astrophysics Data System (ADS)

    Nanayakkara, Asiri; Mathanaranjan, Thilagarajah

    2013-11-01

    In this paper we derive an almost explicit analytic formula for asymptotic eigenenergy expansion of arbitrary odd-degree polynomial potentials of the form V (x) = (ix)2N+1 + β1x2N + β2x2N-1 + ··· + β2Nx, where β‧k are real or complex for 1 ⩽ k ⩽ 2N. The formula can be used to find semiclassical analytic expressions for eigenenergies up to any order, very efficiently. Each term of the expansion is given explicitly as a multinomial of the parameters β1,β2… and β2N of the potential. Unlike in the even-degree polynomial case, the highest-order term in the potential is pure imaginary and hence the system is non-Hermitian. Therefore all the integrations have been carried out along a contour enclosing two complex branch points, which lies within a wedge in the complex plane. With the help of some examples we demonstrate the accuracy of the method for both real and complex eigenspectra.

  18. Neural networks underlying implicit and explicit moral evaluations in psychopathy.

    PubMed

    Yoder, K J; Harenski, C; Kiehl, K A; Decety, J

    2015-01-01

    Psychopathy, characterized by symptoms of emotional detachment, reduced guilt and empathy and a callous disregard for the rights and welfare of others, is a strong risk factor for immoral behavior. Psychopathy is also marked by abnormal attention with downstream consequences on emotional processing. To examine the influence of task demands on moral evaluation in psychopathy, functional magnetic resonance imaging was used to measure neural response and functional connectivity in 88 incarcerated male subjects (28 with Psychopathy Checklist Revised (PCL-R) scores ⩾ 30) while they viewed dynamic visual stimuli depicting interpersonal harm and interpersonal assistance in two contexts, implicit and explicit. During the implicit task, high psychopathy was associated with reduced activity in the dorsolateral prefrontal cortex and caudate when viewing harmful compared with helpful social interactions. Functional connectivity seeded in the right amygdala and right temporoparietal junction revealed decreased coupling with the anterior cingulate cortex (ACC), anterior insula, striatum and ventromedial prefrontal cortex. In the explicit task, higher trait psychopathy predicted reduced signal change in ACC and amygdala, accompanied by decreased functional connectivity to temporal pole, insula and striatum, but increased connectivity with dorsal ACC. Psychopathy did not influence behavioral performance in either task, despite differences in neural activity and functional connectivity. These findings provide the first direct evidence that hemodynamic activity and neural coupling within the salience network are disrupted in psychopathy, and that the effects of psychopathy on moral evaluation are influenced by attentional demands. PMID:26305476

  19. Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents.

    PubMed

    Bureau, Hailey R; Merz, Dale R; Hershkovits, Eli; Quirk, Stephen; Hernandez, Rigoberto

    2015-01-01

    Steered Molecular Dynamics (SMD) has been seen to provide the potential of mean force (PMF) along a peptide unfolding pathway effectively but at significant computational cost, particularly in all-atom solvents. Adaptive steered molecular dynamics (ASMD) has been seen to provide a significant computational advantage by limiting the spread of the trajectories in a staged approach. The contraction of the trajectories at the end of each stage can be performed by taking a structure whose nonequilibrium work is closest to the Jarzynski average (in naive ASMD) or by relaxing the trajectories under a no-work condition (in full-relaxation ASMD--namely, FR-ASMD). Both approaches have been used to determine the energetics and hydrogen-bonding structure along the pathway for unfolding of a benchmark peptide initially constrained as an α-helix in a water environment. The energetics are quite different to those in vacuum, but are found to be similar between implicit and explicit solvents. Surprisingly, the hydrogen-bonding pathways are also similar in the implicit and explicit solvents despite the fact that the solvent contact plays an important role in opening the helix. PMID:25970521

  20. Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents

    PubMed Central

    Bureau, Hailey R.; Merz, Dale R.; Hershkovits, Eli; Quirk, Stephen; Hernandez, Rigoberto

    2015-01-01

    Steered Molecular Dynamics (SMD) has been seen to provide the potential of mean force (PMF) along a peptide unfolding pathway effectively but at significant computational cost, particularly in all-atom solvents. Adaptive steered molecular dynamics (ASMD) has been seen to provide a significant computational advantage by limiting the spread of the trajectories in a staged approach. The contraction of the trajectories at the end of each stage can be performed by taking a structure whose nonequilibrium work is closest to the Jarzynski average (in naive ASMD) or by relaxing the trajectories under a no-work condition (in full-relaxation ASMD—namely, FR-ASMD). Both approaches have been used to determine the energetics and hydrogen-bonding structure along the pathway for unfolding of a benchmark peptide initially constrained as an α-helix in a water environment. The energetics are quite different to those in vacuum, but are found to be similar between implicit and explicit solvents. Surprisingly, the hydrogen-bonding pathways are also similar in the implicit and explicit solvents despite the fact that the solvent contact plays an important role in opening the helix. PMID:25970521

  1. Development of appropriateness explicit criteria for cataract extraction by phacoemulsification

    PubMed Central

    Ma Quintana, José; Escobar, Antonio; Aróstegui, Inmaculada

    2006-01-01

    Background Consensus development techniques were used in the late 1980s to create explicit criteria for the appropriateness of cataract extraction. We developed a new appropriateness of indications tool for cataract following the RAND method. We tested the validity of our panel results. Methods Criteria were developed using a modified Delphi panel judgment process. A panel of 12 ophthalmologists was assembled. Ratings were analyzed regarding the level of agreement among panelists. We studied the influence of all variables on the final panel score using linear and logistic regression models. The explicit criteria developed were summarized by classification and regression tree analysis. Results Of the 765 indications evaluated by the main panel in the second round, 32.9% were found appropriate, 30.1% uncertain, and 37% inappropriate. Agreement was found in 53% of the indications and disagreement in 0.9%. Seven variables were considered to create the indications and divided into three groups: simple cataract, with diabetic retinopathy, or with other ocular pathologies. The preoperative visual acuity in the cataractous eye and visual function were the variables that best explained the panel scoring. The panel results were synthesized and presented in three decision trees. Misclassification error in the decision trees, as compared with the panel original criteria, was 5.3%. Conclusion The parameters tested showed acceptable validity for an evaluation tool. These results support the use of this indication algorithm as a screening tool for assessing the appropriateness of cataract extraction in field studies and for the development of practice guidelines. PMID:16512906

  2. Explicit simulation of a midlatitude Mesoscale Convective System

    SciTech Connect

    Alexander, G.D.; Cotton, W.R.

    1996-04-01

    We have explicitly simulated the mesoscale convective system (MCS) observed on 23-24 June 1985 during PRE-STORM, the Preliminary Regional Experiment for the Stormscale Operational and Research and Meterology Program. Stensrud and Maddox (1988), Johnson and Bartels (1992), and Bernstein and Johnson (1994) are among the researchers who have investigated various aspects of this MCS event. We have performed this MCS simulation (and a similar one of a tropical MCS; Alexander and Cotton 1994) in the spirit of the Global Energy and Water Cycle Experiment Cloud Systems Study (GCSS), in which cloud-resolving models are used to assist in the formulation and testing of cloud parameterization schemes for larger-scale models. In this paper, we describe (1) the nature of our 23-24 June MCS dimulation and (2) our efforts to date in using our explicit MCS simulations to assist in the development of a GCM parameterization for mesoscale flow branches. The paper is organized as follows. First, we discuss the synoptic situation surrounding the 23-24 June PRE-STORM MCS followed by a discussion of the model setup and results of our simulation. We then discuss the use of our MCS simulation. We then discuss the use of our MCS simulations in developing a GCM parameterization for mesoscale flow branches and summarize our results.

  3. Explicit integration of Friedmann's equation with nonlinear equations of state

    NASA Astrophysics Data System (ADS)

    Chen, Shouxin; Gibbons, Gary W.; Yang, Yisong

    2015-05-01

    In this paper we study the integrability of the Friedmann equations, when the equation of state for the perfect-fluid universe is nonlinear, in the light of the Chebyshev theorem. A series of important, yet not previously touched, problems will be worked out which include the generalized Chaplygin gas, two-term energy density, trinomial Friedmann, Born-Infeld, two-fluid models, and Chern-Simons modified gravity theory models. With the explicit integration, we are able to understand exactly the roles of the physical parameters in various models play in the cosmological evolution which may also offer clues to a profound understanding of the problems in general settings. For example, in the Chaplygin gas universe, a few integrable cases lead us to derive a universal formula for the asymptotic exponential growth rate of the scale factor, of an explicit form, whether the Friedmann equation is integrable or not, which reveals the coupled roles played by various physical sectors and it is seen that, as far as there is a tiny presence of nonlinear matter, conventional linear matter makes contribution to the dark matter, which becomes significant near the phantom divide line. The Friedmann equations also arise in areas of physics not directly related to cosmology. We provide some examples ranging from geometric optics and central orbits to soap films and the shape of glaciated valleys to which our results may be applied.

  4. Explicit formulation of titration models for isothermal titration calorimetry.

    PubMed

    Poon, Gregory M K

    2010-05-15

    Isothermal titration calorimetry (ITC) produces a differential heat signal with respect to the total titrant concentration. This feature gives ITC excellent sensitivity for studying the thermodynamics of complex biomolecular interactions in solution. Currently, numerical methods for data fitting are based primarily on indirect approaches rooted in the usual practice of formulating biochemical models in terms of integrated variables. Here, a direct approach is presented wherein ITC models are formulated and solved as numerical initial value problems for data fitting and simulation purposes. To do so, the ITC signal is cast explicitly as a first-order ordinary differential equation (ODE) with total titrant concentration as independent variable and the concentration of a bound or free ligand species as dependent variable. This approach was applied to four ligand-receptor binding and homotropic dissociation models. Qualitative analysis of the explicit ODEs offers insights into the behavior of the models that would be inaccessible to indirect methods of analysis. Numerical ODEs are also highly compatible with regression analysis. Since solutions to numerical initial value problems are straightforward to implement on common computing platforms in the biochemical laboratory, this method is expected to facilitate the development of ITC models tailored to any experimental system of interest. PMID:20100451

  5. Neural networks underlying implicit and explicit moral evaluations in psychopathy

    PubMed Central

    Yoder, K J; Harenski, C; Kiehl, K A; Decety, J

    2015-01-01

    Psychopathy, characterized by symptoms of emotional detachment, reduced guilt and empathy and a callous disregard for the rights and welfare of others, is a strong risk factor for immoral behavior. Psychopathy is also marked by abnormal attention with downstream consequences on emotional processing. To examine the influence of task demands on moral evaluation in psychopathy, functional magnetic resonance imaging was used to measure neural response and functional connectivity in 88 incarcerated male subjects (28 with Psychopathy Checklist Revised (PCL-R) scores ⩾30) while they viewed dynamic visual stimuli depicting interpersonal harm and interpersonal assistance in two contexts, implicit and explicit. During the implicit task, high psychopathy was associated with reduced activity in the dorsolateral prefrontal cortex and caudate when viewing harmful compared with helpful social interactions. Functional connectivity seeded in the right amygdala and right temporoparietal junction revealed decreased coupling with the anterior cingulate cortex (ACC), anterior insula, striatum and ventromedial prefrontal cortex. In the explicit task, higher trait psychopathy predicted reduced signal change in ACC and amygdala, accompanied by decreased functional connectivity to temporal pole, insula and striatum, but increased connectivity with dorsal ACC. Psychopathy did not influence behavioral performance in either task, despite differences in neural activity and functional connectivity. These findings provide the first direct evidence that hemodynamic activity and neural coupling within the salience network are disrupted in psychopathy, and that the effects of psychopathy on moral evaluation are influenced by attentional demands. PMID:26305476

  6. Explicit Formulae for the Continued Fraction Convergents of "Square Root of D"

    ERIC Educational Resources Information Center

    Braza, Peter A.

    2010-01-01

    The formulae for the convergents of continued fractions are always given recursively rather than in explicit form. This article derives explicit formulae for the convergents of the continued fraction expansions for square roots.

  7. Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements

    SciTech Connect

    Peterson, Kirk A.; Figgen, Detlev; Goll, Erich; Stoll, Hermann; Dolg, Michael F.

    2003-12-01

    Series of correlation consistent basis sets have been developed for the post-d group 16-18 elements in conjunction with small-core relativistic pseudopotentials (PPs) of the energy-consistent variety. The latter were adjusted to multiconfiguration Dirac-Hartree-Fock data based on the Dirac-Coulomb-Breit Hamiltonian. The outer-core (n-1)spd shells are explicitly treated together with the nsp valence shell with these PPs. The accompanying cc-pVnZ-PP and aug-cc-pVnZ-PP basis sets range in size from DZ to 5Z quality and yield systematic convergence of both Hartree-Fock and correlated total energies. In addition to the calculation of atomic electron affinities and dipole polarizabilities of the rare gas atoms, numerous molecular benchmark calculations (HBr, HI, HAt, Br2, I2, At2, SiSe, SiTe, SiPo, KrH+, XeH+, and RnH+) are also reported at the coupled cluster level of theory. For the purposes of comparison, all-electron calculations using the Douglas-Kroll-Hess Hamiltonian have also been carried out for the halogen-containing molecules using basis sets of 5Z quality.

  8. Product and Process Perspectives: an Empirical Study of Explicitation in Chinese-English Translation

    ERIC Educational Resources Information Center

    Fan, Zhewei

    2012-01-01

    Product-and process-oriented, this dissertation focuses on both the explicitness in translated texts and the implementation of explicitation in Chinese-English translation. In doing so, it provides a new cognitive framework for understanding explicitation as a strategic process. A specially designed study of the translation process facilitates the…

  9. Explicitness in Science Discourse: A Gricean Account of Income-Related Differences

    ERIC Educational Resources Information Center

    Avenia-Tapper, Brianna; Isacoff, Nora M.

    2016-01-01

    Highly explicit language use is prized in scientific discourse, and greater explicitness is hypothesized to facilitate academic achievement. Studies in the mid-twentieth century reported controversial findings that the explicitness of text differs by the income and education levels of authors' families. If income-related differences in…

  10. Inversion without Explicit Jacobian Calculations in Electrical Impedance Tomography

    NASA Astrophysics Data System (ADS)

    Fouchard, A.; Bonnet, S.; Hervé, L.; David, O.

    2014-10-01

    Electrical impedance tomography (EIT) is the inverse problem of finding the internal conductivity distribution of a medium given boundary electrical measurements performed via an electrode array onto its surface. Conventional inversion schemes adopt Tikhonov regularized Newton-type methods. Following a transport back-transport approach, we develop in this work an adjoint approach which allows reducing computational burden in enabling inversion without explicit Jacobian calculation. Forward and back-projection operators are defined from potential gradients, along with their efficient implementation. These derivations allow the transparent use of inversion algorithms. We first check the implementation of operators. We then evaluate how reconstructions perform on simulated noisy data using a preconditioned conjugate gradient. We eventually practice our inversion framework on experimental data acquired in vitro from a saline phantom.

  11. Effects of explicit atmospheric convection at high CO2

    PubMed Central

    Arnold, Nathan P.; Branson, Mark; Burt, Melissa A.; Abbot, Dorian S.; Kuang, Zhiming; Randall, David A.; Tziperman, Eli

    2014-01-01

    The effect of clouds on climate remains the largest uncertainty in climate change predictions, due to the inability of global climate models (GCMs) to resolve essential small-scale cloud and convection processes. We compare preindustrial and quadrupled CO2 simulations between a conventional GCM in which convection is parameterized and a “superparameterized” model in which convection is explicitly simulated with a cloud-permitting model in each grid cell. We find that the global responses of the two models to increased CO2 are broadly similar: both simulate ice-free Arctic summers, wintertime Arctic convection, and enhanced Madden–Julian oscillation (MJO) activity. Superparameterization produces significant differences at both CO2 levels, including greater Arctic cloud cover, further reduced sea ice area at high CO2, and a stronger increase with CO2 of the MJO. PMID:25024204

  12. Explicit integration with GPU acceleration for large kinetic networks

    DOE PAGESBeta

    Brock, Benjamin; Belt, Andrew; Billings, Jay Jay; Guidry, Mike W.

    2015-09-15

    In this study, we demonstrate the first implementation of recently-developed fast explicit kinetic integration algorithms on modern graphics processing unit (GPU) accelerators. Taking as a generic test case a Type Ia supernova explosion with an extremely stiff thermonuclear network having 150 isotopic species and 1604 reactions coupled to hydrodynamics using operator splitting, we demonstrate the capability to solve of order 100 realistic kinetic networks in parallel in the same time that standard implicit methods can solve a single such network on a CPU. In addition, this orders-of-magnitude decrease in computation time for solving systems of realistic kinetic networks implies thatmore » important coupled, multiphysics problems in various scientific and technical fields that were intractable, or could be simulated only with highly schematic kinetic networks, are now computationally feasible.« less

  13. Explicit integration with GPU acceleration for large kinetic networks

    SciTech Connect

    Brock, Benjamin; Belt, Andrew; Billings, Jay Jay; Guidry, Mike W.

    2015-09-15

    In this study, we demonstrate the first implementation of recently-developed fast explicit kinetic integration algorithms on modern graphics processing unit (GPU) accelerators. Taking as a generic test case a Type Ia supernova explosion with an extremely stiff thermonuclear network having 150 isotopic species and 1604 reactions coupled to hydrodynamics using operator splitting, we demonstrate the capability to solve of order 100 realistic kinetic networks in parallel in the same time that standard implicit methods can solve a single such network on a CPU. In addition, this orders-of-magnitude decrease in computation time for solving systems of realistic kinetic networks implies that important coupled, multiphysics problems in various scientific and technical fields that were intractable, or could be simulated only with highly schematic kinetic networks, are now computationally feasible.

  14. Explicit integration with GPU acceleration for large kinetic networks

    NASA Astrophysics Data System (ADS)

    Brock, Benjamin; Belt, Andrew; Billings, Jay Jay; Guidry, Mike

    2015-12-01

    We demonstrate the first implementation of recently-developed fast explicit kinetic integration algorithms on modern graphics processing unit (GPU) accelerators. Taking as a generic test case a Type Ia supernova explosion with an extremely stiff thermonuclear network having 150 isotopic species and 1604 reactions coupled to hydrodynamics using operator splitting, we demonstrate the capability to solve of order 100 realistic kinetic networks in parallel in the same time that standard implicit methods can solve a single such network on a CPU. This orders-of-magnitude decrease in computation time for solving systems of realistic kinetic networks implies that important coupled, multiphysics problems in various scientific and technical fields that were intractable, or could be simulated only with highly schematic kinetic networks, are now computationally feasible.

  15. Explicit equilibria in a kinetic model of gambling

    NASA Astrophysics Data System (ADS)

    Bassetti, F.; Toscani, G.

    2010-06-01

    We introduce and discuss a nonlinear kinetic equation of Boltzmann type which describes the evolution of wealth in a pure gambling process, where the entire sum of wealths of two agents is up for gambling, and randomly shared between the agents. For this equation the analytical form of the steady states is found for various realizations of the random fraction of the sum which is shared to the agents. Among others, the exponential distribution appears as steady state in case of a uniformly distributed random fraction, while Gamma distribution appears for a random fraction which is Beta distributed. The case in which the gambling game is only conservative-in-the-mean is shown to lead to an explicit heavy tailed distribution.

  16. Evolution of Implicit and Explicit Communication in Mobile Robots

    NASA Astrophysics Data System (ADS)

    de Greeff, Joachim; Nolfi, Stefano

    This work investigates the conditions in which a population of embodied agents evolved for the ability to display coordinated/cooperative skills can develop an ability to communicate, whether and to what extent the evolved communication system can complexify during the course of the evolutionary process, and how the characteristics of such communication system varies evolutionarily. The analysis of the obtained results indicates that evolving robots develop a capacity to access/generate information which has a communicative value, an ability to produce different signals encoding useful regularities, and an ability to react appropriately to explicit and implicit signals. The analysis of the obtained results allows us to formulate detailed hypothesis on the evolution of communication for what concern aspects such us: (i) how communication can emerge from a population of initially non-communicating agents, (ii) how communication systems can complexify, (iii) how signals/meanings can originate and how they can be grounded in agents' sensory-motor states.

  17. Explicit densities of multidimensional ballistic Lévy walks.

    PubMed

    Magdziarz, Marcin; Zorawik, Tomasz

    2016-08-01

    Lévy walks have proved to be useful models of stochastic dynamics with a number of applications in the modeling of real-life phenomena. In this paper we derive explicit formulas for densities of the two- (2D) and three-dimensional (3D) ballistic Lévy walks, which are most important in applications. It turns out that in the 3D case the densities are given by elementary functions. The densities of the 2D Lévy walks are expressed in terms of hypergeometric functions and the right-side Riemann-Liouville fractional derivative, which allows us to efficiently evaluate them numerically. The theoretical results agree perfectly with Monte Carlo simulations. PMID:27627269

  18. An explicit example of Hopf bifurcation in fluid mechanics

    NASA Technical Reports Server (NTRS)

    Kloeden, P.; Wells, R.

    1983-01-01

    It is observed that a complete and explicit example of Hopf bifurcation appears not to be known in fluid mechanics. Such an example is presented for the rotating Benard problem with free boundary conditions on the upper and lower faces, and horizontally periodic solutions. Normal modes are found for the linearization, and the Veronis computation of the wave numbers is modified to take into account the imposed horizontal periodicity. An invariant subspace of the phase space is found in which the hypotheses of the Joseph-Sattinger theorem are verified, thus demonstrating the Hopf bifurcation. The criticality calculations are carried through to demonstrate rigorously, that the bifurcation is subcritical for certain cases, and to demonstrate numerically that it is subcritical for all the cases in the paper.

  19. Multiresolution and Explicit Methods for Vector Field Analysis and Visualization

    NASA Technical Reports Server (NTRS)

    Nielson, Gregory M.

    1997-01-01

    This is a request for a second renewal (3d year of funding) of a research project on the topic of multiresolution and explicit methods for vector field analysis and visualization. In this report, we describe the progress made on this research project during the second year and give a statement of the planned research for the third year. There are two aspects to this research project. The first is concerned with the development of techniques for computing tangent curves for use in visualizing flow fields. The second aspect of the research project is concerned with the development of multiresolution methods for curvilinear grids and their use as tools for visualization, analysis and archiving of flow data. We report on our work on the development of numerical methods for tangent curve computation first.

  20. Explicit pure-state density operator structure for quantum tomography

    NASA Astrophysics Data System (ADS)

    Fan, Hong-yi; Lv, Cui-hong

    2009-10-01

    The formulation of region operators named by D. Ellinas and A. J. Bracken [Phys. Rev. A 78, 052106 (2008)], which appears as the phase-space integration corresponding to the straight line over the Wigner operator, is manifestly improved and generalized. By virtue of the technique of integration within ordered (both normally ordered and Weyl ordered) product of operators, we show that the integration involved in the generalized region operator can be directly carried through to completion that leads to the explicit pure-state density operator |u⟩λ,τλ,τ⟨u|, where |u⟩λ,τ makes up the coordinate-momentum intermediate representation. This directly results in that the tomogram of a quantum state |ψ⟩ is just proportional to |⟨u|ψ⟩λ,τ|2, where ⟨u|ψ⟩λ,τ is the wave function of |ψ⟩ in the coordinate-momentum intermediate representation.

  1. Benchmarking and improving microbial-explicit soil biogeochemistry models

    NASA Astrophysics Data System (ADS)

    Wieder, W. R.; Bonan, G. B.; Hartman, M. D.; Sulman, B. N.; Wang, Y.

    2015-12-01

    Earth system models that are designed to project future carbon (C) cycle - climate feedbacks exhibit notably poor representation of soil biogeochemical processes and generate highly uncertain projections about the fate of the largest terrestrial C pool on Earth. Given these shortcomings there has been intense interest in soil biogeochemical model development, but parallel efforts to create the analytical tools to characterize, improve and benchmark these models have thus far lagged behind. A long-term goal of this work is to develop a framework to compare, evaluate and improve the process-level representation of soil biogeochemical models that could be applied in global land surface models. Here, we present a newly developed global model test bed that is built on the Carnegie Ames Stanford Approach model (CASA-CNP) that can rapidly integrate different soil biogeochemical models that are forced with consistent driver datasets. We focus on evaluation of two microbial explicit soil biogeochemical models that function at global scales: the MIcrobial-MIneral Carbon Stabilization model (MIMICS) and Carbon, Organisms, Rhizosphere, and Protection in the Soil Environment (CORPSE) model. Using the global model test bed coupled to MIMICS and CORPSE we quantify the uncertainty in potential C cycle - climate feedbacks that may be expected with these microbial explicit models, compared with a conventional first-order, linear model. By removing confounding variation of climate and vegetation drivers, our model test bed allows us to isolate key differences among different soil model structure and parameterizations that can be evaluated with further study. Specifically, the global test bed also identifies key parameters that can be estimated using cross-site observations. In global simulations model results are evaluated with steady state litter, microbial biomass, and soil C pools and benchmarked against independent globally gridded data products.

  2. Spatially explicit spectral analysis of point clouds and geospatial data

    NASA Astrophysics Data System (ADS)

    Buscombe, Daniel

    2016-01-01

    The increasing use of spatially explicit analyses of high-resolution spatially distributed data (imagery and point clouds) for the purposes of characterising spatial heterogeneity in geophysical phenomena necessitates the development of custom analytical and computational tools. In recent years, such analyses have become the basis of, for example, automated texture characterisation and segmentation, roughness and grain size calculation, and feature detection and classification, from a variety of data types. In this work, much use has been made of statistical descriptors of localised spatial variations in amplitude variance (roughness), however the horizontal scale (wavelength) and spacing of roughness elements is rarely considered. This is despite the fact that the ratio of characteristic vertical to horizontal scales is not constant and can yield important information about physical scaling relationships. Spectral analysis is a hitherto under-utilised but powerful means to acquire statistical information about relevant amplitude and wavelength scales, simultaneously and with computational efficiency. Further, quantifying spatially distributed data in the frequency domain lends itself to the development of stochastic models for probing the underlying mechanisms which govern the spatial distribution of geological and geophysical phenomena. The software package PySESA (Python program for Spatially Explicit Spectral Analysis) has been developed for generic analyses of spatially distributed data in both the spatial and frequency domains. Developed predominantly in Python, it accesses libraries written in Cython and C++ for efficiency. It is open source and modular, therefore readily incorporated into, and combined with, other data analysis tools and frameworks with particular utility for supporting research in the fields of geomorphology, geophysics, hydrography, photogrammetry and remote sensing. The analytical and computational structure of the toolbox is described

  3. Multiresolution and Explicit Methods for Vector Field Analysis and Visualization

    NASA Technical Reports Server (NTRS)

    1996-01-01

    We first report on our current progress in the area of explicit methods for tangent curve computation. The basic idea of this method is to decompose the domain into a collection of triangles (or tetrahedra) and assume linear variation of the vector field over each cell. With this assumption, the equations which define a tangent curve become a system of linear, constant coefficient ODE's which can be solved explicitly. There are five different representation of the solution depending on the eigenvalues of the Jacobian. The analysis of these five cases is somewhat similar to the phase plane analysis often associate with critical point classification within the context of topological methods, but it is not exactly the same. There are some critical differences. Moving from one cell to the next as a tangent curve is tracked, requires the computation of the exit point which is an intersection of the solution of the constant coefficient ODE and the edge of a triangle. There are two possible approaches to this root computation problem. We can express the tangent curve into parametric form and substitute into an implicit form for the edge or we can express the edge in parametric form and substitute in an implicit form of the tangent curve. Normally the solution of a system of ODE's is given in parametric form and so the first approach is the most accessible and straightforward. The second approach requires the 'implicitization' of these parametric curves. The implicitization of parametric curves can often be rather difficult, but in this case we have been successful and have been able to develop algorithms and subsequent computer programs for both approaches. We will give these details along with some comparisons in a forthcoming research paper on this topic.

  4. Spatially explicit shallow landslide susceptibility mapping over large areas

    USGS Publications Warehouse

    Bellugi, Dino; Dietrich, William E.; Stock, Jonathan D.; McKean, Jim; Kazian, Brian; Hargrove, Paul

    2011-01-01

    Recent advances in downscaling climate model precipitation predictions now yield spatially explicit patterns of rainfall that could be used to estimate shallow landslide susceptibility over large areas. In California, the United States Geological Survey is exploring community emergency response to the possible effects of a very large simulated storm event and to do so it has generated downscaled precipitation maps for the storm. To predict the corresponding pattern of shallow landslide susceptibility across the state, we have used the model Shalstab (a coupled steady state runoff and infinite slope stability model) which susceptibility spatially explicit estimates of relative potential instability. Such slope stability models that include the effects of subsurface runoff on potentially destabilizing pore pressure evolution require water routing and hence the definition of upslope drainage area to each potential cell. To calculate drainage area efficiently over a large area we developed a parallel framework to scale-up Shalstab and specifically introduce a new efficient parallel drainage area algorithm which produces seamless results. The single seamless shallow landslide susceptibility map for all of California was accomplished in a short run time, and indicates that much larger areas can be efficiently modelled. As landslide maps generally over predict the extent of instability for any given storm. Local empirical data on the fraction of predicted unstable cells that failed for observed rainfall intensity can be used to specify the likely extent of hazard for a given storm. This suggests that campaigns to collect local precipitation data and detailed shallow landslide location maps after major storms could be used to calibrate models and improve their use in hazard assessment for individual storms.

  5. Spatially explicit spectral analysis of point clouds and geospatial data

    USGS Publications Warehouse

    Buscombe, Daniel D.

    2015-01-01

    The increasing use of spatially explicit analyses of high-resolution spatially distributed data (imagery and point clouds) for the purposes of characterising spatial heterogeneity in geophysical phenomena necessitates the development of custom analytical and computational tools. In recent years, such analyses have become the basis of, for example, automated texture characterisation and segmentation, roughness and grain size calculation, and feature detection and classification, from a variety of data types. In this work, much use has been made of statistical descriptors of localised spatial variations in amplitude variance (roughness), however the horizontal scale (wavelength) and spacing of roughness elements is rarely considered. This is despite the fact that the ratio of characteristic vertical to horizontal scales is not constant and can yield important information about physical scaling relationships. Spectral analysis is a hitherto under-utilised but powerful means to acquire statistical information about relevant amplitude and wavelength scales, simultaneously and with computational efficiency. Further, quantifying spatially distributed data in the frequency domain lends itself to the development of stochastic models for probing the underlying mechanisms which govern the spatial distribution of geological and geophysical phenomena. The software packagePySESA (Python program for Spatially Explicit Spectral Analysis) has been developed for generic analyses of spatially distributed data in both the spatial and frequency domains. Developed predominantly in Python, it accesses libraries written in Cython and C++ for efficiency. It is open source and modular, therefore readily incorporated into, and combined with, other data analysis tools and frameworks with particular utility for supporting research in the fields of geomorphology, geophysics, hydrography, photogrammetry and remote sensing. The analytical and computational structure of the toolbox is

  6. SEARCH: Spatially Explicit Animal Response to Composition of Habitat.

    PubMed

    Pauli, Benjamin P; McCann, Nicholas P; Zollner, Patrick A; Cummings, Robert; Gilbert, Jonathan H; Gustafson, Eric J

    2013-01-01

    Complex decisions dramatically affect animal dispersal and space use. Dispersing individuals respond to a combination of fine-scale environmental stimuli and internal attributes. Individual-based modeling offers a valuable approach for the investigation of such interactions because it combines the heterogeneity of animal behaviors with spatial detail. Most individual-based models (IBMs), however, vastly oversimplify animal behavior and such behavioral minimalism diminishes the value of these models. We present program SEARCH (Spatially Explicit Animal Response to Composition of Habitat), a spatially explicit, individual-based, population model of animal dispersal through realistic landscapes. SEARCH uses values in Geographic Information System (GIS) maps to apply rules that animals follow during dispersal, thus allowing virtual animals to respond to fine-scale features of the landscape and maintain a detailed memory of areas sensed during movement. SEARCH also incorporates temporally dynamic landscapes so that the environment to which virtual animals respond can change during the course of a simulation. Animals in SEARCH are behaviorally dynamic and able to respond to stimuli based upon their individual experiences. Therefore, SEARCH is able to model behavioral traits of dispersing animals at fine scales and with many dynamic aspects. Such added complexity allows investigation of unique ecological questions. To illustrate SEARCH's capabilities, we simulated case studies using three mammals. We examined the impact of seasonally variable food resources on the weight distribution of dispersing raccoons (Procyon lotor), the effect of temporally dynamic mortality pressure in combination with various levels of behavioral responsiveness in eastern chipmunks (Tamias striatus), and the impact of behavioral plasticity and home range selection on disperser mortality and weight change in virtual American martens (Martes americana). These simulations highlight the relevance of

  7. SEARCH: Spatially Explicit Animal Response to Composition of Habitat

    PubMed Central

    Pauli, Benjamin P.; McCann, Nicholas P.; Zollner, Patrick A.; Cummings, Robert; Gilbert, Jonathan H.; Gustafson, Eric J.

    2013-01-01

    Complex decisions dramatically affect animal dispersal and space use. Dispersing individuals respond to a combination of fine-scale environmental stimuli and internal attributes. Individual-based modeling offers a valuable approach for the investigation of such interactions because it combines the heterogeneity of animal behaviors with spatial detail. Most individual-based models (IBMs), however, vastly oversimplify animal behavior and such behavioral minimalism diminishes the value of these models. We present program SEARCH (Spatially Explicit Animal Response to Composition of Habitat), a spatially explicit, individual-based, population model of animal dispersal through realistic landscapes. SEARCH uses values in Geographic Information System (GIS) maps to apply rules that animals follow during dispersal, thus allowing virtual animals to respond to fine-scale features of the landscape and maintain a detailed memory of areas sensed during movement. SEARCH also incorporates temporally dynamic landscapes so that the environment to which virtual animals respond can change during the course of a simulation. Animals in SEARCH are behaviorally dynamic and able to respond to stimuli based upon their individual experiences. Therefore, SEARCH is able to model behavioral traits of dispersing animals at fine scales and with many dynamic aspects. Such added complexity allows investigation of unique ecological questions. To illustrate SEARCH's capabilities, we simulated case studies using three mammals. We examined the impact of seasonally variable food resources on the weight distribution of dispersing raccoons (Procyon lotor), the effect of temporally dynamic mortality pressure in combination with various levels of behavioral responsiveness in eastern chipmunks (Tamias striatus), and the impact of behavioral plasticity and home range selection on disperser mortality and weight change in virtual American martens (Martes americana). These simulations highlight the relevance of

  8. Washington Correlator

    NASA Technical Reports Server (NTRS)

    Hall, David M.; Boboltz, David

    2013-01-01

    This report summarizes the activities of the Washington Correlator for 2012. The Washington Correlator provides up to 80 hours of attended processing per week plus up to 40 hours of unattended operation, primarily supporting Earth Orientation and astrometric observations. In 2012, the major programs supported include the IVS-R4, IVS-INT, APSG, and CRF observing sessions.

  9. Explicit entrainment parameterization in the general circulation model ECHAM5-HAM

    NASA Astrophysics Data System (ADS)

    Siegenthaler-Le Drian, Colombe; Spichtinger, Peter; Lohmann, Ulrike

    2010-05-01

    The complex interactions affecting cloud lifetime and liquid water path (LWP) are not well captured in state-of-the-art general circulation models (GCM). A recent climate model intercomparison showed an overestimation of the positive correlation of LWP with aerosol optical depth by a factor of two as compared to MODIS data for almost all participating models (Quaas et al., 2009). As the authors suggest, a proper interaction of the boundary layer dynamics, particularly the inclusion of cloud top entrainment may lead to an improvement. ECHAM5 was one of the participating model. In this model, the turbulent fluxes in the planetary boundary layer are simulated using a turbulent kinetic energy - mixing length scheme. It has been showed that its performance diminishes when the resolution decreases, the different fluxes being not represented satisfactory with 31 vertical levels, particularly at the cloud top (Lenderink et al., 2000). We thus replace the turbulent fluxes by the explicit entrainment closure by Turton and Nicholls (1987) at the top of the stratocumulus capped boundary layers. The turbulent fluxes are weighted with the cloud cover to apply the entrainment closure only above clouds. In addition, we use an explicit term for the radiative cooling contribution in the buoyancy production term. We use the new version of the Hamburg general circulation model ECHAM5-HAM (Roeckner et al., 2003; Stier et al., 2005). The cloud scheme that is used for this study includes the double-moment cloud microphysics scheme for cloud droplets and ice crystals (Lohmann et al., 2007). The principal effect of the explicit entrainment is to dry and warm the planetary boundary layer. The averaged profiles are more stable and the inversion is reduced. The stratocumulus deck is reduced in all typical stratocumulus regions. In a single column version of the model, the diurnal cycle simulated in cloud cover or equivalentely in cloud water is much more representative of observed subtropical

  10. Connection between measurement disturbance relation and multipartite quantum correlation

    NASA Astrophysics Data System (ADS)

    Li, Jun-Li; Du, Kun; Qiao, Cong-Feng

    2015-01-01

    It is found that the measurement disturbance relation (MDR) determines the strength of quantum correlation and hence is one of the essential facets of the nature of quantum nonlocality. In reverse, the exact form of MDR may be ascertained through measuring the correlation function. To this aim, an optical experimental scheme is proposed. Moreover, by virtue of the correlation function, we find that the quantum entanglement, the quantum nonlocality, and the uncertainty principle can be explicitly correlated.

  11. On the accuracy limits of orbital expansion methods: Explicit effects of k-functions on atomic and molecular energies

    NASA Astrophysics Data System (ADS)

    Valeev, Edward F.; Allen, Wesley D.; Hernandez, Rigoberto; Sherrill, C. David; Schaefer, Henry F.

    2003-05-01

    For selected first- and second-row atoms, correlation-optimized Gaussian k functions have been determined and used in the construction of septuple-ζ basis sets for the correlation-consistent cc-pVXZ and aug-cc-pVXZ series. Restricted Hartree-Fock (RHF) and second-order Møller-Plesset (MP2) total and pair energies were computed for H, N, O, F, S, H2, N2, HF, H2O, and (H2O)2 to demonstrate the consistency of the new septuple-ζ basis sets as extensions of the established (aug)-cc-pVXZ series. The pV7Z and aug-pV7Z sets were then employed in numerous extrapolation schemes on the test species to probe the accuracy limits of the conventional MP2 method vis-à-vis explicitly correlated (MP2-R12/A) benchmarks. For (singlet, triplet) pairs, (X+1/2)-n functional forms with n=(3, 5) proved best for extrapolations. The (mean abs. relative error, std. dev.) among the 73 singlet pair energies in the dataset is (1.96%, 0.54%) and (1.72%, 0.51%) for explicit computations with the pV7Z and aug-pV7Z basis sets, respectively, but only (0.07%, 0.09%) after two-point, 6Z/7Z extrapolations with the (X+1/2)-3 form. The effects of k functions on molecular relative energies were examined by application of the septuple-ζ basis sets to the barrier to linearity and the dimerization energy of water. In the former case, an inherent uncertainty in basis set extrapolations persists which is comparable in size to the error (≈20 cm-1) in explicit aug-pV7Z computations, revealing fundamental limits of orbital expansion methods in the domain of subchemical accuracy (0.1 kcal mol-1).

  12. Explicit memory in frontotemporal dementia: the role of medial temporal atrophy.

    PubMed

    Lavenu, I; Pasquier, F; Lebert, F; Pruvo, J P; Petit, H

    1998-01-01

    In our memory clinic experience, memory impairment differs widely in patients with frontotemporal dementia (FTD). We searched for a correlation between explicit memory disturbance assessed with the Grober and Buschke test and medial temporal atrophy on CT scan in 22 consecutive patients with FTD. Five of the 22 patients had a medial temporal lobe (MTL) atrophy. There was no significant difference between the two groups for the demographic characteristics. Free recall, cued recall and the learning curve were significantly better in patients without MTL atrophy. The patients with MTL atrophy made more intrusions. We found a positive correlation between total recall and cued recall and the mean of medial temporal lobe measurement. These results are in agreement with the role of the hippocampal formation in the memory process. In our group, the ratio of patients with MTL atrophy is similar to the ratio of Pick's disease in frontotemporal dementia. In histological series more severe hippocampal atrophy are reported in Pick's disease. Therefore MTL atrophy on CT scan could be a marker of Pick's disease in FTD. PMID:9524801

  13. The next trial will be conflicting! Effects of explicit congruency pre-cues on cognitive control.

    PubMed

    Bugg, Julie M; Smallwood, Alicia

    2016-01-01

    The dual mechanisms of control account proposed a role for proactive and reactive mechanisms in minimizing or resolving interference in conflict tasks. Proactive mechanisms are activated in advance of stimulus onset and lead to preparatory biasing of attention in a goal-directed fashion. Reactive mechanisms are triggered post-stimulus onset. Using an explicit, trial-by-trial pre-cueing procedure in a 4-choice color-word Stroop task, we investigated effects of congruency pre-cues on cognitive control. Under conditions of stimulus uncertainty (i.e., each word was associated with multiple, equally probable responses), pre-cue benefits were observed on incongruent trials when cues were 100% valid but not when they were 75% valid. These benefits were selectively found at the longest cue-to-stimulus interval (2,000 ms), consistent with a preparation-dependent proactive control mechanism. By contrast, when a reactive strategy of switching attention to the irrelevant dimension to predict the single correlated response was viable, pre-cue benefits were observed on incongruent trials for all cue-to-stimulus intervals including the shortest that afforded only 500 ms to prepare. The findings (a) suggest a restricted role for the preparation-dependent biasing of attention via proactive control in response to explicit, trial-by-trial pre-cues while (b) highlighting strategies that lead to pre-cue benefits but which appear to reflect primarily reactive use of the information afforded by the pre-cues. We conclude that pre-cues, though available in advance of stimulus onset, may stimulate proactive or reactive minimization of interference. PMID:25522873

  14. Explicit kinetic heterogeneity: mechanistic models for interpretation of labeling data in heterogeneous populations

    SciTech Connect

    Ganusov, Vitaly V

    2008-01-01

    Estimation of division and death rates of lymphocytes in different conditions is vital for quantitative understanding of the immune system. Deuterium, in the form of deuterated glucose or heavy water, can be used to measure rates of proliferation and death of lymphocytes in vivo. Inferring these rates from labeling and delabeling curves has been subject to considerable debate with different groups suggesting different mathematical models for that purpose. We show that the three models that are most commonly used are in fact mathematically identical and differ only in their interpretation of the estimated parameters. By extending these previous models, we here propose a more mechanistic approach for the analysis of data from deuterium labeling experiments. We construct a model of 'kinetic heterogeneity' in which the total cell population consists of many sub-populations with different rates of cell turnover. In this model, for a given distribution of the rates of turnover, the predicted fraction of labeled DNA accumulated and lost can be calculated. Our model reproduces several previously made experimental observations, such as a negative correlation between the length of the labeling period and the rate at which labeled DNA is lost after label cessation. We demonstrate the reliability of the new explicit kinetic heterogeneity model by applying it to artificially generated datasets, and illustrate its usefulness by fitting experimental data. In contrast to previous models, the explicit kinetic heterogeneity model (1) provides a mechanistic way of interpreting labeling data; (2) allows for a non-exponential loss of labeled cells during delabeling, and (3) can be used to describe data with variable labeling length.

  15. Investigation of High School Students' Online Science Information Searching Performance: The Role of Implicit and Explicit Strategies

    NASA Astrophysics Data System (ADS)

    Tsai, Meng-Jung; Hsu, Chung-Yuan; Tsai, Chin-Chung

    2011-04-01

    Due to a growing trend of exploring scientific knowledge on the Web, a number of studies have been conducted to highlight examination of students' online searching strategies. The investigation of online searching generally employs methods including a survey, interview, screen-capturing, or transactional logs. The present study firstly intended to utilize a survey, the Online Information Searching Strategies Inventory (OISSI), to examine users' searching strategies in terms of control, orientation, trial and error, problem solving, purposeful thinking, selecting main ideas, and evaluation, which is defined as implicit strategies. Second, this study conducted screen-capturing to investigate the students' searching behaviors regarding the number of keywords, the quantity and depth of Web page exploration, and time attributes, which is defined as explicit strategies. Ultimately, this study explored the role that these two types of strategies played in predicting the students' online science information searching outcomes. A total of 103 Grade 10 students were recruited from a high school in northern Taiwan. Through Pearson correlation and multiple regression analyses, the results showed that the students' explicit strategies, particularly the time attributes proposed in the present study, were more successful than their implicit strategies in predicting their outcomes of searching science information. The participants who spent more time on detailed reading (explicit strategies) and had better skills of evaluating Web information (implicit strategies) tended to have superior searching performance.

  16. Differential developmental profiles of adolescents using sexually explicit internet material.

    PubMed

    Doornwaard, Suzan M; van den Eijnden, Regina J J M; Overbeek, Geertjan; ter Bogt, Tom F M

    2015-01-01

    This study used a person-centered approach to examine whether different developmental trajectories of boys' and girls' use of sexually explicit Internet material (SEIM) exist, which factors predict these trajectories, and whether sexual behavior develops differently for adolescents in these trajectories. A combination of latent class growth analysis on SEIM use and latent growth curve analysis on sexual behavior was used on four-wave longitudinal data of 787 eighth through tenth grade Dutch adolescents. Among boys, four SEIM use trajectories were identified, which were labeled Nonuse/Infrequent Use, Strongly Increasing Use, Occasional Use, and Decreasing Use. Among girls, a large Stable Nonuse/Infrequent Use and smaller Strongly Increasing Use and Stable Occasional Use trajectories were distinguished. Higher initial levels and/or stronger increases in SEIM use were predicted by demographic, social contextual, personal, and media use characteristics, including a stronger sexual interest, a higher degree of perceived realism regarding sexualized Internet content, and more permissive sexual attitudes. Moreover, initial levels of and, to some extent, developmental changes in sexual behavior varied for boys and girls in the different SEIM use trajectories. Whereas some adolescents showed concurrent low levels, or parallel strong increases in SEIM use and sexual behavior, a subgroup of boys decreased their SEIM use while increasing their sexual behavior. PMID:24670248

  17. Explicit B-spline regularization in diffeomorphic image registration

    PubMed Central

    Tustison, Nicholas J.; Avants, Brian B.

    2013-01-01

    Diffeomorphic mappings are central to image registration due largely to their topological properties and success in providing biologically plausible solutions to deformation and morphological estimation problems. Popular diffeomorphic image registration algorithms include those characterized by time-varying and constant velocity fields, and symmetrical considerations. Prior information in the form of regularization is used to enforce transform plausibility taking the form of physics-based constraints or through some approximation thereof, e.g., Gaussian smoothing of the vector fields [a la Thirion's Demons (Thirion, 1998)]. In the context of the original Demons' framework, the so-called directly manipulated free-form deformation (DMFFD) (Tustison et al., 2009) can be viewed as a smoothing alternative in which explicit regularization is achieved through fast B-spline approximation. This characterization can be used to provide B-spline “flavored” diffeomorphic image registration solutions with several advantages. Implementation is open source and available through the Insight Toolkit and our Advanced Normalization Tools (ANTs) repository. A thorough comparative evaluation with the well-known SyN algorithm (Avants et al., 2008), implemented within the same framework, and its B-spline analog is performed using open labeled brain data and open source evaluation tools. PMID:24409140

  18. [Effects of color on implicit and explicit memory tests].

    PubMed

    Wippich, W; Mecklenbräuker, S; Baumann, R

    1994-01-01

    We report two experiments that explore why recent investigations of implicit memory did not find any effects of color information on test performance. The argument that previous failures to find effects of repetition priming were due to an arbitrary association between objects and colors was found to be wanting. To the contrary, both experiments showed no or small effects of repetition for objects paired with their prototypical colors. A second argument according to which subjects attend to the colors at encoding did not fare much better. More importantly, however, we found strong effects of repetition priming with a conceptual implicit memory measure, whereas previous research had relied exclusively on perceptual tests of implicit memory. In both experiments, the subjects were asked to choose a suitable color for each object at testing. No instructions about remembering the objects were given. The results demonstrated strong preferences for the previously seen colors in the color-choice task. Furthermore, this effect was present to the same extent with picture objects and with object names, corroborating the conceptual nature of the implicit memory measure. Finally, we observed many functional dissociations with explicit measures of memory for color information, demonstrating implicit use of memory in the conceptual choice-test for colors. PMID:7941623

  19. Spatially-explicit models of global tree density

    PubMed Central

    Glick, Henry B.; Bettigole, Charlie; Maynard, Daniel S.; Covey, Kristofer R.; Smith, Jeffrey R.; Crowther, Thomas W.

    2016-01-01

    Remote sensing and geographic analysis of woody vegetation provide means of evaluating the distribution of natural resources, patterns of biodiversity and ecosystem structure, and socio-economic drivers of resource utilization. While these methods bring geographic datasets with global coverage into our day-to-day analytic spheres, many of the studies that rely on these strategies do not capitalize on the extensive collection of existing field data. We present the methods and maps associated with the first spatially-explicit models of global tree density, which relied on over 420,000 forest inventory field plots from around the world. This research is the result of a collaborative effort engaging over 20 scientists and institutions, and capitalizes on an array of analytical strategies. Our spatial data products offer precise estimates of the number of trees at global and biome scales, but should not be used for local-level estimation. At larger scales, these datasets can contribute valuable insight into resource management, ecological modelling efforts, and the quantification of ecosystem services. PMID:27529613

  20. Explicit methods in extended phase space for inseparable Hamiltonian problems

    NASA Astrophysics Data System (ADS)

    Pihajoki, Pauli

    2015-03-01

    We present a method for explicit leapfrog integration of inseparable Hamiltonian systems by means of an extended phase space. A suitably defined new Hamiltonian on the extended phase space leads to equations of motion that can be numerically integrated by standard symplectic leapfrog (splitting) methods. When the leapfrog is combined with coordinate mixing transformations, the resulting algorithm shows good long term stability and error behaviour. We extend the method to non-Hamiltonian problems as well, and investigate optimal methods of projecting the extended phase space back to original dimension. Finally, we apply the methods to a Hamiltonian problem of geodesics in a curved space, and a non-Hamiltonian problem of a forced non-linear oscillator. We compare the performance of the methods to a general purpose differential equation solver LSODE, and the implicit midpoint method, a symplectic one-step method. We find the extended phase space methods to compare favorably to both for the Hamiltonian problem, and to the implicit midpoint method in the case of the non-linear oscillator.

  1. Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations

    SciTech Connect

    Gottwald, Fabian; Karsten, Sven; Ivanov, Sergei D. Kühn, Oliver

    2015-06-28

    Fundamental understanding of complex dynamics in many-particle systems on the atomistic level is of utmost importance. Often the systems of interest are of macroscopic size but can be partitioned into a few important degrees of freedom which are treated most accurately and others which constitute a thermal bath. Particular attention in this respect attracts the linear generalized Langevin equation, which can be rigorously derived by means of a linear projection technique. Within this framework, a complicated interaction with the bath can be reduced to a single memory kernel. This memory kernel in turn is parametrized for a particular system studied, usually by means of time-domain methods based on explicit molecular dynamics data. Here, we discuss that this task is more naturally achieved in frequency domain and develop a Fourier-based parametrization method that outperforms its time-domain analogues. Very surprisingly, the widely used rigid bond method turns out to be inappropriate in general. Importantly, we show that the rigid bond approach leads to a systematic overestimation of relaxation times, unless the system under study consists of a harmonic bath bi-linearly coupled to the relevant degrees of freedom.

  2. Active messages versus explicit message passing under SUNMOS

    SciTech Connect

    Riesen, R.; Wheat, S.R.; Maccabe, A.B.

    1994-07-01

    In the past few years much effort has been devoted to finding faster and more convenient ways to exchange data between nodes of massively parallel distributed memory machines. One such approach, taken by Thorsten von Eicken et al. is called Active Messages. The idea is to hide message passing latency and continue to compute while data is being sent and delivered. The authors have implemented Active Messages under SUNMOS for the Intel Paragon and performed various experiments to determine their efficiency and utility. In this paper they concentrate on the subset of the Active Message layer that is used by the implementation of the Split-C library. They compare performance to explicit message passing under SUNMOS and explore new ways to support Split-C without Active Messages. They also compare the implementation to the original one on the Thinking Machines CM-5 and try to determine what the effects of low latency and low band-width versus high latency and high bandwidth are on user codes.

  3. Compensatory heterogeneity in spatially explicit capture-recapture data.

    PubMed

    Efford, M G; Mowat, G

    2014-05-01

    Spatially explicit capture-recapture methods, used widely to estimate the abundance of large carnivores, allow for movement within home ranges during sampling. Probability of detection is a decreasing function of distance from the home range center, with one parameter for magnitude and another for spatial scale. Sex-based and other differences in home range size potentially cause heterogeneity in individual detection and bias in estimates of density. The two parameters of detection have hitherto been treated as independent, but we suggest that an inverse relation is expected when detection probability depends on time spent near the detector. Variation in the spatial scale of detection is then compensated by reciprocal variation in the magnitude parameter. We define a net measure of detection ("single-detector sampling area," a(0)), and show by simulation that its coefficient of variation (CV) is a better predictor of bias than the CV of either component or the sum of their squared CVs. In an example using the grizzly bear Ursus arctos, the estimated sex variation in a(0) was small despite large variation in each component. From the simulations, the relative bias of density estimates was generally negligible (< 5%) when CV(a(0)) < 30%. Parameterization of the detection model in terms of a(0) and spatial scale can be more parsimonious and significantly aids the biological interpretation of detection parameters. PMID:25000765

  4. Explicit dosimetry for photodynamic therapy: macroscopic singlet oxygen modeling

    PubMed Central

    Wang, Ken Kang-Hsin; Finlay, Jarod C.; Busch, Theresa M.; Hahn, Stephen M.; Zhu, Timothy C.

    2011-01-01

    Singlet oxygen (1O2) is the major cytotoxic agent responsible for cell killing for type-II photodynamic therapy (PDT). An empirical four-parameter macroscopic model is proposed to calculate the “apparent reacted 1O2 concentration”, [1O2]rx, as a clinical PDT dosimetry quantity. This model incorporates light diffusion equation and a set of PDT kinetics equations, which can be applied in any clinical treatment geometry. We demonstrate that by introducing a fitting quantity “apparent singlet oxygen threshold concentration” [1O2]rx,sd, it is feasible to determine the model parameters by fitting the computed [1O2]rx to the Photofrin-mediated PDT-induced necrotic distance using interstitially-measured Photofrin concentration and optical properties within each mouse. After determining the model parameters and the [1O2]rx,sd, we expect to use this model as an explicit dosimetry to assess PDT treatment outcome for a specific photosensitizer in an in vivo environment. The results also provide evidence that the [1O2]rx, because it takes into account the oxygen consumption (or light fluence rate) effect, can be a better predictor of PDT outcome than the PDT dose defined as the energy absorbed by the photosensitizer, which is proportional to the product of photosensitizer concentration and light fluence. PMID:20222102

  5. Explicit vs. implicit body image evaluation in restrictive anorexia nervosa.

    PubMed

    Cserjési, Renáta; Vermeulen, Nicolas; Luminet, Olivier; Marechal, Clarisse; Nef, François; Simon, Yves; Lénárd, László

    2010-01-30

    In the present study we investigated the evaluation of body shapes in patients with restrictive anorexia nervosa (AN) on both automatic and controlled levels. The first aim of the study was to examine whether an ultra-thin ideal or negative attitudes toward overweight might be the motivation behind pathological restriction. The second aim was to investigate the relationship between body figure evaluations, eating disorder symptoms and mood. A Modified Affective Priming Test was used to measure implicit evaluations of body silhouettes, while a Likert scale was used to assess explicit evaluations. The study involved 35 women with restrictive anorexia nervosa and 35 age- and education-level-matched controls with normal body weight. In contrast to the control group, the patients did not show a positive attitude toward the ultra-thin body shape on the automatic level. The AN group both on the automatic and the self-reported levels evaluated the overweight body as negative. Depression and anxiety did not influence body evaluation. Strong negative evaluation of overweight appears to be a key issue in AN rather than positive evaluation of ultra-thin role models. PMID:19931183

  6. Explicit speech segmentation and syllabic onset structure: developmental trends.

    PubMed

    Bertelson, P; de Gelder, B; van Zon, M

    1997-01-01

    Recent applications of the hierarchical theory of the syllable to the development of explicit speech segmentation are critically examined. One particular prediction, that an initial consonant is more easily isolated when it constitutes the complete onset of a syllable than when it is part of a cluster onset, was tested on children with grade levels ranging from kindergarten to second grade. At each level, two independent groups of children worked with either CVCC (first consonant complete onset) or CCVC (part of cluster onset) syllables. First- and second-graders performed better on the CVCC than on the CCVC material in an initial consonant deletion task, but not when the task was comparison on the basis of that consonant. With the same instructions as the older children, kindergarten children performed at floor level on both tasks with both materials. However, in a new experiment in which the deletion task was presented as a puppet game, and with pretraining and selection on vowel deletion, a significantly higher level of success was achieved by the children working with the CVCC material. These results are consistent with the notion of developmental precedence of onset segmentation on phoneme segmentation. On the other hand, the results of the first and second graders show that onset superiority is not specific for the pre-reading stage. PMID:9411459

  7. Global spatially explicit CO2 emission metrics for forest bioenergy

    NASA Astrophysics Data System (ADS)

    Cherubini, Francesco; Huijbregts, Mark; Kindermann, Georg; van Zelm, Rosalie; van der Velde, Marijn; Stadler, Konstantin; Strømman, Anders Hammer

    2016-02-01

    Emission metrics aggregate climate impacts of greenhouse gases to common units such as CO2-equivalents (CO2-eq.). Examples include the global warming potential (GWP), the global temperature change potential (GTP) and the absolute sustained emission temperature (aSET). Despite the importance of biomass as a primary energy supplier in existing and future scenarios, emission metrics for CO2 from forest bioenergy are only available on a case-specific basis. Here, we produce global spatially explicit emission metrics for CO2 emissions from forest bioenergy and illustrate their applications to global emissions in 2015 and until 2100 under the RCP8.5 scenario. We obtain global average values of 0.49 ± 0.03 kgCO2-eq. kgCO2-1 (mean ± standard deviation) for GWP, 0.05 ± 0.05 kgCO2-eq. kgCO2-1 for GTP, and 2.14·10-14 ± 0.11·10-14 °C (kg yr-1)-1 for aSET. We explore metric dependencies on temperature, precipitation, biomass turnover times and extraction rates of forest residues. We find relatively high emission metrics with low precipitation, long rotation times and low residue extraction rates. Our results provide a basis for assessing CO2 emissions from forest bioenergy under different indicators and across various spatial and temporal scales.

  8. Explicit multi-matrix topological expansion for quaternionic random matrices

    NASA Astrophysics Data System (ADS)

    Redelmeier, C. E. I.

    2016-02-01

    We present an explicit formula for the expected value of a product of several independent symplectically invariant matrices in which the trace and real part function may be applied, possibly to different subexpressions. This takes the form of a topological expansion; however, each term has two topologies: one for the trace, and another for the real part. The traces and real parts can always be written in terms of index contraction, but in some cases, it is possible to write the expression as a product in which the two functions are applied to bracketed intervals in a legal bracket diagram. We present the conditions under which this may be done, and an algorithm to construct such an expression given the contracted indices when possible. The summands in the topological expansion are written in terms of matrix cumulants. We compute the matrix cumulants of quaternionic Ginibre, Gaussian symplectic, quaternionic Wishart, and Haar-distributed symplectic matrices, which allow direct computation of an expression constructed from several independent ensembles of any of these matrices.

  9. Interactive exploration of implicit and explicit relations in faceted datasets.

    PubMed

    Zhao, Jian; Collins, Christopher; Chevalier, Fanny; Balakrishnan, Ravin

    2013-12-01

    Many datasets, such as scientific literature collections, contain multiple heterogeneous facets which derive implicit relations, as well as explicit relational references between data items. The exploration of this data is challenging not only because of large data scales but also the complexity of resource structures and semantics. In this paper, we present PivotSlice, an interactive visualization technique which provides efficient faceted browsing as well as flexible capabilities to discover data relationships. With the metaphor of direct manipulation, PivotSlice allows the user to visually and logically construct a series of dynamic queries over the data, based on a multi-focus and multi-scale tabular view that subdivides the entire dataset into several meaningful parts with customized semantics. PivotSlice further facilitates the visual exploration and sensemaking process through features including live search and integration of online data, graphical interaction histories and smoothly animated visual state transitions. We evaluated PivotSlice through a qualitative lab study with university researchers and report the findings from our observations and interviews. We also demonstrate the effectiveness of PivotSlice using a scenario of exploring a repository of information visualization literature. PMID:24051774

  10. Spatially-explicit hydrologic controls on benthic invertebrate habitat suitability

    NASA Astrophysics Data System (ADS)

    Ceola, Serena; Bertuzzo, Enrico; Singer, Gabriel; Battin, Tom; Montanari, Alberto; Rinaldo, Andrea

    2014-05-01

    Streamflow variability is a major determinant of basin-scale distribution of benthic invertebrates. Here we present a probabilistic approach for a spatially explicit quantitative assessment of benthic invertebrate abundance as derived from near-bed flow variability throughout an entire stream network. We consider aquatic invertebrates as these are widely employed as sensitive indicators of fluvial ecosystem health and human-induced perturbations. Moving from the analytical characterization of site-specific probability distribution functions of streamflow and bottom shear stress, we achieve a spatial extension to a stream network ranging up to 5th order. Bottom shear stress distributions, coupled with habitat suitability curves derived from field studies, are then used to produce maps of invertebrate habitat suitability based on shear stress conditions. The proposed framework allows to inspect the possible impacts of human-induced perturbations of streamflow variability on river ecology. We apply our approach to an Austrian river network, for which rainfall and streamflow time series, river network hydraulic properties and local information on invertebrate abundance for a limited number of sites are available. This allows a comparison between observed species density versus modeled habitat suitability based on shear stress. Although the proposed strategy neglects ecological determinants other than hydraulic ones and thus represents an ecological minimal model, it allows derivation of important implications of water resource management and fluvial ecosystem protection for basin-scale distribution patterns of organisms.

  11. Response behavior of diblock copolymer brushes in explicit solvent

    NASA Astrophysics Data System (ADS)

    Gong, Kai; Marshall, Bennett D.; Chapman, Walter G.

    2012-10-01

    The understanding of phase behavior of copolymer brushes is of fundamental importance for the design of smart materials. In this paper, we have performed classical density functional theory calculations to study diblock copolymer brushes (A-B) in an explicit solvent which prefers the A block to B block. With increasing B-block length (NB), we find a structural transition of the copolymer brush from mixed to collapsed, partial-exposed, and exposed structure, which is qualitatively consistent with experiments. The phase transitions are attributed to the interplay between entropic cost of folding copolymer brushes and enthalpic effect of contact between unlike components. In addition, we examine the effect of different parameters, such as grafting density (ρg), the bottom block length (NA), and the chain length of solvent (NS) on the solvent response of copolymer brushes. The transition chain length (NB) increases with decreasing ρg and NA, and a smaller solvent molecule makes the collapsed structure less stable due to its lower penetration cost. Our results provide the insight to phase behavior of copolymer brushes in selective solvents from a molecular view.

  12. Two Views About Explicitly Teaching Nature of Science

    NASA Astrophysics Data System (ADS)

    Duschl, Richard A.; Grandy, Richard

    2013-09-01

    Our focus is on the effects that dated ideas about the nature of science (NOS) have on curriculum, instruction and assessments. First we examine historical developments in teaching about NOS, beginning with the seminal ideas of James Conant. Next we provide an overview of recent developments in philosophy and cognitive sciences that have shifted NOS characterizations away from general heuristic principles toward cognitive and social elements. Next, we analyze two alternative views regarding `explicitly teaching' NOS in pre-college programs. Version 1 is grounded in teachers presenting `Consensus-based Heuristic Principles' in science lessons and activities. Version 2 is grounded in learners experience of `Building and Refining Model-Based Scientific Practices' in critique and communication enactments that occur in longer immersion units and learning progressions. We argue that Version 2 is to be preferred over Version 1 because it develops the critical epistemic cognitive and social practices that scientists and science learners use when (1) developing and evaluating scientific evidence, explanations and knowledge and (2) critiquing and communicating scientific ideas and information; thereby promoting science literacy.

  13. Spatially-explicit models of global tree density.

    PubMed

    Glick, Henry B; Bettigole, Charlie; Maynard, Daniel S; Covey, Kristofer R; Smith, Jeffrey R; Crowther, Thomas W

    2016-01-01

    Remote sensing and geographic analysis of woody vegetation provide means of evaluating the distribution of natural resources, patterns of biodiversity and ecosystem structure, and socio-economic drivers of resource utilization. While these methods bring geographic datasets with global coverage into our day-to-day analytic spheres, many of the studies that rely on these strategies do not capitalize on the extensive collection of existing field data. We present the methods and maps associated with the first spatially-explicit models of global tree density, which relied on over 420,000 forest inventory field plots from around the world. This research is the result of a collaborative effort engaging over 20 scientists and institutions, and capitalizes on an array of analytical strategies. Our spatial data products offer precise estimates of the number of trees at global and biome scales, but should not be used for local-level estimation. At larger scales, these datasets can contribute valuable insight into resource management, ecological modelling efforts, and the quantification of ecosystem services. PMID:27529613

  14. Numerical simulation of phase transition problems with explicit interface tracking

    DOE PAGESBeta

    Hu, Yijing; Shi, Qiangqiang; de Almeida, Valmor F.; Li, Xiao-lin

    2015-12-19

    Phase change is ubiquitous in nature and industrial processes. Started from the Stefan problem, it is a topic with a long history in applied mathematics and sciences and continues to generate outstanding mathematical problems. For instance, the explicit tracking of the Gibbs dividing surface between phases is still a grand challenge. Our work has been motivated by such challenge and here we report on progress made in solving the governing equations of continuum transport in the presence of a moving interface by the front tracking method. The most pressing issue is the accounting of topological changes suffered by the interfacemore » between phases wherein break up and/or merge takes place. The underlying physics of topological changes require the incorporation of space-time subscales not at reach at the moment. Therefore we use heuristic geometrical arguments to reconnect phases in space. This heuristic approach provides new insight in various applications and it is extensible to include subscale physics and chemistry in the future. We demonstrate the method on applications such as simulating freezing, melting, dissolution, and precipitation. The later examples also include the coupling of the phase transition solution with the Navier-Stokes equations for the effect of flow convection.« less

  15. Numerical simulation of phase transition problems with explicit interface tracking

    SciTech Connect

    Hu, Yijing; Shi, Qiangqiang; de Almeida, Valmor F.; Li, Xiao-lin

    2015-12-19

    Phase change is ubiquitous in nature and industrial processes. Started from the Stefan problem, it is a topic with a long history in applied mathematics and sciences and continues to generate outstanding mathematical problems. For instance, the explicit tracking of the Gibbs dividing surface between phases is still a grand challenge. Our work has been motivated by such challenge and here we report on progress made in solving the governing equations of continuum transport in the presence of a moving interface by the front tracking method. The most pressing issue is the accounting of topological changes suffered by the interface between phases wherein break up and/or merge takes place. The underlying physics of topological changes require the incorporation of space-time subscales not at reach at the moment. Therefore we use heuristic geometrical arguments to reconnect phases in space. This heuristic approach provides new insight in various applications and it is extensible to include subscale physics and chemistry in the future. We demonstrate the method on applications such as simulating freezing, melting, dissolution, and precipitation. The later examples also include the coupling of the phase transition solution with the Navier-Stokes equations for the effect of flow convection.

  16. Playful Explicitness with Grammar: A Pedagogy for Writing

    ERIC Educational Resources Information Center

    Myhill, Debra; Jones, Susan; Watson, Annabel; Lines, Helen

    2013-01-01

    The place of grammar within the teaching of writing has long been contested and successive research studies have indicated no correlation between grammar teaching and writing attainment. However, a recent study has shown a significant positive impact on writing outcomes when the grammar input is intrinsically linked to the demands of the writing…

  17. Correlated electron pseudopotentials for 3d-transition metals

    SciTech Connect

    Trail, J. R. Needs, R. J.

    2015-02-14

    A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc − Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature.

  18. Correlated electron pseudopotentials for 3d-transition metals

    NASA Astrophysics Data System (ADS)

    Trail, J. R.; Needs, R. J.

    2015-02-01

    A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc - Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature.

  19. Correlation consistent basis sets for the atoms In–Xe

    SciTech Connect

    Mahler, Andrew; Wilson, Angela K.

    2015-02-28

    In this work, the correlation consistent family of Gaussian basis sets has been expanded to include all-electron basis sets for In–Xe. The methodology for developing these basis sets is described, and several examples of the performance and utility of the new sets have been provided. Dissociation energies and bond lengths for both homonuclear and heteronuclear diatomics demonstrate the systematic convergence behavior with respect to increasing basis set quality expected by the family of correlation consistent basis sets in describing molecular properties. Comparison with recently developed correlation consistent sets designed for use with the Douglas-Kroll Hamiltonian is provided.

  20. Multi-fidelity construction of explicit boundaries: Application to aeroelasticity

    NASA Astrophysics Data System (ADS)

    Dribusch, Christoph

    Wings, control surfaces and rotor blades subject to aerodynamic forces may exhibit aeroelastic instabilities such as flutter, divergence and limit cycle oscillations which generally reduce their life and functionality. This possibility of instability must be taken into account during the design process and numerical simulation models may be used to predict aeroelastic stability. Aeroelastic stability is a design requirement that encompasses several difficulties also found in other areas of design. For instance, the large computational time associated with stability analysis is also found in computational fluid dynamics (CFD) models. It is a major hurdle in numerical optimization and reliability analysis, which generally require large numbers of call to the simulation code. Similarly, the presence of bifurcations and discontinuities is also encountered in structural impact analysis based on nonlinear dynamic simulations and renders traditional approximation techniques such as Kriging ineffective. Finally, for a given component or system, aeroelastic instability is only one of multiple failure modes which must be accounted for during design and reliability studies. To address the above challenges, this dissertation proposes a novel algorithm to predict, over a range of parameters, the qualitative outcomes (pass/fail) of simulations based on relatively few, classified (pass/fail) simulation results. This is different from traditional approximation techniques that seek to predict simulation outcomes quantitatively, for example by fitting a response surface. The predictions of the proposed algorithm are based on the theory of support vector machines (SVM), a machine learning method originated in the field of pattern recognition. This process yields an analytical function that explicitly defines the boundary between feasible and infeasible regions of the parameter space and has the ability to reproduce nonlinear, disjoint boundaries in n dimensions. Since training the

  1. An explicit kinematic scenario for the Iapetus and Rheic Oceans

    NASA Astrophysics Data System (ADS)

    Domeier, Mat; Torsvik, Trond

    2015-04-01

    The opening of the Rheic Ocean by the rifting of Avalonia, and the subsequent closure of the Iapetus Ocean by means of the three-way continental collision between Laurentia, Baltica and Avalonia, together constitute the most dramatic, defining and well-studied tectonic events of the early Paleozoic. Despite this, modern kinematic models of those interrelated events are still schematic and/or spatiotemporally disjointed. This is in large part due to the fact that: 1.) many of the available models were originally built to explain a specific region (i.e. Northern Appalachians, Northern Ireland and Scotland, Norwegian Caledonides, etc.) and have only been expanded to neighboring regions as a speculative note, and 2.) the models were not constructed upon a rigorous plate tectonic framework, wherein plate boundaries are specified and the kinematics of the entire lithosphere within the domain are explicitly defined through time. Although the lithosphere of the Iapetus and Rheic Oceans was long ago destroyed, the kinematics of those basins can still be surmised through the careful consideration of paleomagnetic data from the continents and terranes formerly flanking those oceans, and from geological observables along their margins. It is thus possible to explore the tectonic evolution of those basins with kinematic models that strictly conform to plate tectonic rules, both in space and time. Such an approach can plainly identify existing kinematic concepts that are tectonically untenable and those that work only in isolation. Here we briefly elaborate on this approach and present the results of a developing full-plate model of the Iapetus and Rheic Oceans for Late Cambrian to end-Silurian time, with a particular focus on the development of the Caledonide margins.

  2. Modeled carbon respiration of microbial communities with explicit enzyme representation

    NASA Astrophysics Data System (ADS)

    Todd-Brown, K. E.; Allison, S. D.

    2009-12-01

    Most carbon cycling models do not represent microbial biomass and extracellular enzymes directly. We previously introduced a partial differential equation and agent-based model to investigate dynamics of microbial decomposers and carbon respiration. In this model we explored the respiration rate of a microbial community comprised of producers (microbes that secrete foraging enzymes) and cheaters (microbes that do not secrete enzymes but benefit from them) The inclusion of cheaters reduced the producer population, which in turn reduced the amount of enzyme in the system and slowed the conversion of substrate into product. This limited the overall biomass and reduced the amount of CO2 released by the system. Here we introduce an analogous ordinary differential equation model for well-mixed systems, such as chemostats and aquatic or marine environments. We tested this model against experimental data from communities of Pseudomonas bacteria that produce protease enzymes. We found that the new model matches the experimental data and hypothesize that diffusion would reduce the expected respiration rate in diffusion-limited systems, such as soils or agar plates,. Our models suggest that enzyme producers grow more slowly due to the added energetic burden of enzyme production. Furthermore, mixed cheater/producer communities are less efficient at mineralizing carbon substrates than pure producer populations. Diffusion of enzymes through the system plays a key role in reducing the overall respiration rate. These results have potential implications for soil and aquatic carbon models, suggesting that both microbial biomass and community composition should be explicitly represented. If community composition is ignored, then there could be a systematic overestimation of the carbon respired from the system. Our results emphasize that mechanistic modeling of microbial communities can improve prediction of carbon cycling under varying environmental conditions.

  3. Quantum mechanical force field for water with explicit electronic polarization

    SciTech Connect

    Han, Jaebeom; Mazack, Michael J. M.; Zhang, Peng; Truhlar, Donald G.; Gao, Jiali

    2013-08-07

    A quantum mechanical force field (QMFF) for water is described. Unlike traditional approaches that use quantum mechanical results and experimental data to parameterize empirical potential energy functions, the present QMFF uses a quantum mechanical framework to represent intramolecular and intermolecular interactions in an entire condensed-phase system. In particular, the internal energy terms used in molecular mechanics are replaced by a quantum mechanical formalism that naturally includes electronic polarization due to intermolecular interactions and its effects on the force constants of the intramolecular force field. As a quantum mechanical force field, both intermolecular interactions and the Hamiltonian describing the individual molecular fragments can be parameterized to strive for accuracy and computational efficiency. In this work, we introduce a polarizable molecular orbital model Hamiltonian for water and for oxygen- and hydrogen-containing compounds, whereas the electrostatic potential responsible for intermolecular interactions in the liquid and in solution is modeled by a three-point charge representation that realistically reproduces the total molecular dipole moment and the local hybridization contributions. The present QMFF for water, which is called the XP3P (explicit polarization with three-point-charge potential) model, is suitable for modeling both gas-phase clusters and liquid water. The paper demonstrates the performance of the XP3P model for water and proton clusters and the properties of the pure liquid from about 900 × 10{sup 6} self-consistent-field calculations on a periodic system consisting of 267 water molecules. The unusual dipole derivative behavior of water, which is incorrectly modeled in molecular mechanics, is naturally reproduced as a result of an electronic structural treatment of chemical bonding by XP3P. We anticipate that the XP3P model will be useful for studying proton transport in solution and solid phases as well as

  4. Global spatially explicit CO2 emission metrics for forest bioenergy.

    PubMed

    Cherubini, Francesco; Huijbregts, Mark; Kindermann, Georg; Van Zelm, Rosalie; Van Der Velde, Marijn; Stadler, Konstantin; Strømman, Anders Hammer

    2016-01-01

    Emission metrics aggregate climate impacts of greenhouse gases to common units such as CO2-equivalents (CO2-eq.). Examples include the global warming potential (GWP), the global temperature change potential (GTP) and the absolute sustained emission temperature (aSET). Despite the importance of biomass as a primary energy supplier in existing and future scenarios, emission metrics for CO2 from forest bioenergy are only available on a case-specific basis. Here, we produce global spatially explicit emission metrics for CO2 emissions from forest bioenergy and illustrate their applications to global emissions in 2015 and until 2100 under the RCP8.5 scenario. We obtain global average values of 0.49 ± 0.03 kgCO2-eq. kgCO2(-1) (mean ± standard deviation) for GWP, 0.05 ± 0.05 kgCO2-eq. kgCO2(-1) for GTP, and 2.14·10(-14) ± 0.11·10(-14) °C (kg yr(-1))(-1) for aSET. We explore metric dependencies on temperature, precipitation, biomass turnover times and extraction rates of forest residues. We find relatively high emission metrics with low precipitation, long rotation times and low residue extraction rates. Our results provide a basis for assessing CO2 emissions from forest bioenergy under different indicators and across various spatial and temporal scales. PMID:26830755

  5. Landscape equivalency analysis: methodology for estimating spatially explicit biodiversity credits.

    PubMed

    Bruggeman, Douglas J; Jones, Michael L; Lupi, Frank; Scribner, Kim T

    2005-10-01

    We propose a biodiversity credit system for trading endangered species habitat designed to minimize and reverse the negative effects of habitat loss and fragmentation, the leading cause of species endangerment in the United States. Given the increasing demand for land, approaches that explicitly balance economic goals against conservation goals are required. The Endangered Species Act balances these conflicts based on the cost to replace habitat. Conservation banking is a means to manage this balance, and we argue for its use to mitigate the effects of habitat fragmentation. Mitigating the effects of land development on biodiversity requires decisions that recognize regional ecological effects resulting from local economic decisions. We propose Landscape Equivalency Analysis (LEA), a landscape-scale approach similar to HEA, as an accounting system to calculate conservation banking credits so that habitat trades do not exacerbate regional ecological effects of local decisions. Credits purchased by public agencies or NGOs for purposes other than mitigating a take create a net investment in natural capital leading to habitat defragmentation. Credits calculated by LEA use metapopulation genetic theory to estimate sustainability criteria against which all trades are judged. The approach is rooted in well-accepted ecological, evolutionary, and economic theory, which helps compensate for the degree of uncertainty regarding the effects of habitat loss and fragmentation on endangered species. LEA requires application of greater scientific rigor than typically applied to endangered species management on private lands but provides an objective, conceptually sound basis for achieving the often conflicting goals of economic efficiency and long-term ecological sustainability. PMID:16132443

  6. Quantum mechanical force field for water with explicit electronic polarization

    PubMed Central

    Han, Jaebeom; Mazack, Michael J. M.; Zhang, Peng; Truhlar, Donald G.; Gao, Jiali

    2013-01-01

    A quantum mechanical force field (QMFF) for water is described. Unlike traditional approaches that use quantum mechanical results and experimental data to parameterize empirical potential energy functions, the present QMFF uses a quantum mechanical framework to represent intramolecular and intermolecular interactions in an entire condensed-phase system. In particular, the internal energy terms used in molecular mechanics are replaced by a quantum mechanical formalism that naturally includes electronic polarization due to intermolecular interactions and its effects on the force constants of the intramolecular force field. As a quantum mechanical force field, both intermolecular interactions and the Hamiltonian describing the individual molecular fragments can be parameterized to strive for accuracy and computational efficiency. In this work, we introduce a polarizable molecular orbital model Hamiltonian for water and for oxygen- and hydrogen-containing compounds, whereas the electrostatic potential responsible for intermolecular interactions in the liquid and in solution is modeled by a three-point charge representation that realistically reproduces the total molecular dipole moment and the local hybridization contributions. The present QMFF for water, which is called the XP3P (explicit polarization with three-point-charge potential) model, is suitable for modeling both gas-phase clusters and liquid water. The paper demonstrates the performance of the XP3P model for water and proton clusters and the properties of the pure liquid from about 900 × 106 self-consistent-field calculations on a periodic system consisting of 267 water molecules. The unusual dipole derivative behavior of water, which is incorrectly modeled in molecular mechanics, is naturally reproduced as a result of an electronic structural treatment of chemical bonding by XP3P. We anticipate that the XP3P model will be useful for studying proton transport in solution and solid phases as well as across

  7. Global spatially explicit CO2 emission metrics for forest bioenergy

    PubMed Central

    Cherubini, Francesco; Huijbregts, Mark; Kindermann, Georg; Van Zelm, Rosalie; Van Der Velde, Marijn; Stadler, Konstantin; Strømman, Anders Hammer

    2016-01-01

    Emission metrics aggregate climate impacts of greenhouse gases to common units such as CO2-equivalents (CO2-eq.). Examples include the global warming potential (GWP), the global temperature change potential (GTP) and the absolute sustained emission temperature (aSET). Despite the importance of biomass as a primary energy supplier in existing and future scenarios, emission metrics for CO2 from forest bioenergy are only available on a case-specific basis. Here, we produce global spatially explicit emission metrics for CO2 emissions from forest bioenergy and illustrate their applications to global emissions in 2015 and until 2100 under the RCP8.5 scenario. We obtain global average values of 0.49 ± 0.03 kgCO2-eq. kgCO2−1 (mean ± standard deviation) for GWP, 0.05 ± 0.05 kgCO2-eq. kgCO2−1 for GTP, and 2.14·10−14 ± 0.11·10−14 °C (kg yr−1)−1 for aSET. We explore metric dependencies on temperature, precipitation, biomass turnover times and extraction rates of forest residues. We find relatively high emission metrics with low precipitation, long rotation times and low residue extraction rates. Our results provide a basis for assessing CO2 emissions from forest bioenergy under different indicators and across various spatial and temporal scales. PMID:26830755

  8. Attitudinal effects of degrading themes and sexual explicitness in video materials.

    PubMed

    Golde, J A; Strassberg, D S; Turner, C M; Lowe, K

    2000-07-01

    This study examined the independent and interactive effects of sexual explicitness and degrading themes toward women on mens' attitudes following exposure to video presentations of male-female interactions. Subjects were 83 male college students who viewed video vignettes under one of four stimulus conditions: (a) sexually explicit/degrading, (b) sexually explicit/nondegrading, (c) nonexplicit/degrading, and (d) nonexplicit/nondegrading. Results revealed that men exposed to degrading material, regardless of explicitness, were significantly more likely to express attitudes supportive of rape, while explicitness had no significant main or interactive effect on these attitudes. Further, the interaction of explicitness with degradation was found to impact scores on a measure of sexual callousness. Theoretical and clinical implications of these findings are discussed. PMID:10904993

  9. Nonglobal correlations in collider physics

    DOE PAGESBeta

    Moult, Ian; Larkoski, Andrew J.

    2016-01-13

    Despite their importance for precision QCD calculations, correlations between in- and out-of-jet regions of phase space have never directly been observed. These so-called non-global effects are present generically whenever a collider physics measurement is not explicitly dependent on radiation throughout the entire phase space. In this paper, we introduce a novel procedure based on mutual information, which allows us to isolate these non-global correlations between measurements made in different regions of phase space. We study this procedure both analytically and in Monte Carlo simulations in the context of observables measured on hadronic final states produced in e+e- collisions, though itmore » is more widely applicable.The procedure exploits the sensitivity of soft radiation at large angles to non-global correlations, and we calculate these correlations through next-to-leading logarithmic accuracy. The bulk of these non-global correlations are found to be described in Monte Carlo simulation. They increase by the inclusion of non-perturbative effects, which we show can be incorporated in our calculation through the use of a model shape function. As a result, this procedure illuminates the source of non-global correlations and has connections more broadly to fundamental quantities in quantum field theory.« less

  10. Nonglobal correlations in collider physics

    NASA Astrophysics Data System (ADS)

    Larkoski, Andrew J.; Moult, Ian

    2016-01-01

    Despite their importance for precision QCD calculations, correlations between in- and out-of-jet regions of phase space have never directly been observed. These so-called nonglobal effects are present generically whenever a collider physics measurement is not explicitly dependent on radiation throughout the entire phase space. In this paper, we introduce a novel procedure based on mutual information, which allows us to isolate these nonglobal correlations between measurements made in different regions of phase space. We study this procedure both analytically and in Monte Carlo simulations in the context of observables measured on hadronic final states produced in e+e- collisions, though it is more widely applicable. The procedure exploits the sensitivity of soft radiation at large angles to nonglobal correlations, and we calculate these correlations through next-to-leading logarithmic accuracy. The bulk of these nonglobal correlations are found to be described in Monte Carlo simulation. They increase by the inclusion of nonperturbative effects, which we show can be incorporated in our calculation through the use of a model shape function. This procedure illuminates the source of nonglobal correlations and has connections more broadly to fundamental quantities in quantum field theory.

  11. Solution of dynamic contact problems by implicit/explicit methods. Final report

    SciTech Connect

    Salveson, M.W.; Taylor, R.L.

    1996-10-14

    The solution of dynamic contact problems within an explicit finite element program such as the LLNL DYNA programs is addressed in the report. The approach is to represent the solution for the deformation of bodies using the explicit algorithm but to solve the contact part of the problem using an implicit approach. Thus, the contact conditions at the next solution state are considered when computing the acceleration state for each explicit time step.

  12. Why direct effects of predation complicate the social brain hypothesis: And how incorporation of explicit proximate behavioral mechanisms might help.

    PubMed

    van der Bijl, Wouter; Kolm, Niclas

    2016-06-01

    A growing number of studies have found that large brains may help animals survive by avoiding predation. These studies provide an alternative explanation for existing correlative evidence for one of the dominant hypotheses regarding the evolution of brain size in animals, the social brain hypothesis (SBH). The SBH proposes that social complexity is a major evolutionary driver of large brains. However, if predation both directly selects for large brains and higher levels of sociality, correlations between sociality and brain size may be spurious. We argue that tests of the SBH should take direct effects of predation into account, either by explicitly including them in comparative analyses or by pin-pointing the brain-behavior-fitness pathway through which the SBH operates. Existing data and theory on social behavior can then be used to identify precise candidate mechanisms and formulate new testable predictions. PMID:27174816

  13. Correlative Tomography

    NASA Astrophysics Data System (ADS)

    Burnett, T. L.; McDonald, S. A.; Gholinia, A.; Geurts, R.; Janus, M.; Slater, T.; Haigh, S. J.; Ornek, C.; Almuaili, F.; Engelberg, D. L.; Thompson, G. E.; Withers, P. J.

    2014-04-01

    Increasingly researchers are looking to bring together perspectives across multiple scales, or to combine insights from different techniques, for the same region of interest. To this end, correlative microscopy has already yielded substantial new insights in two dimensions (2D). Here we develop correlative tomography where the correlative task is somewhat more challenging because the volume of interest is typically hidden beneath the sample surface. We have threaded together x-ray computed tomography, serial section FIB-SEM tomography, electron backscatter diffraction and finally TEM elemental analysis all for the same 3D region. This has allowed observation of the competition between pitting corrosion and intergranular corrosion at multiple scales revealing the structural hierarchy, crystallography and chemistry of veiled corrosion pits in stainless steel. With automated correlative workflows and co-visualization of the multi-scale or multi-modal datasets the technique promises to provide insights across biological, geological and materials science that are impossible using either individual or multiple uncorrelated techniques.

  14. Correlative tomography.

    PubMed

    Burnett, T L; McDonald, S A; Gholinia, A; Geurts, R; Janus, M; Slater, T; Haigh, S J; Ornek, C; Almuaili, F; Engelberg, D L; Thompson, G E; Withers, P J

    2014-01-01

    Increasingly researchers are looking to bring together perspectives across multiple scales, or to combine insights from different techniques, for the same region of interest. To this end, correlative microscopy has already yielded substantial new insights in two dimensions (2D). Here we develop correlative tomography where the correlative task is somewhat more challenging because the volume of interest is typically hidden beneath the sample surface. We have threaded together x-ray computed tomography, serial section FIB-SEM tomography, electron backscatter diffraction and finally TEM elemental analysis all for the same 3D region. This has allowed observation of the competition between pitting corrosion and intergranular corrosion at multiple scales revealing the structural hierarchy, crystallography and chemistry of veiled corrosion pits in stainless steel. With automated correlative workflows and co-visualization of the multi-scale or multi-modal datasets the technique promises to provide insights across biological, geological and materials science that are impossible using either individual or multiple uncorrelated techniques. PMID:24736640

  15. Correlative Tomography

    PubMed Central

    Burnett, T. L.; McDonald, S. A.; Gholinia, A.; Geurts, R.; Janus, M.; Slater, T.; Haigh, S. J.; Ornek, C.; Almuaili, F.; Engelberg, D. L.; Thompson, G. E.; Withers, P. J.

    2014-01-01

    Increasingly researchers are looking to bring together perspectives across multiple scales, or to combine insights from different techniques, for the same region of interest. To this end, correlative microscopy has already yielded substantial new insights in two dimensions (2D). Here we develop correlative tomography where the correlative task is somewhat more challenging because the volume of interest is typically hidden beneath the sample surface. We have threaded together x-ray computed tomography, serial section FIB-SEM tomography, electron backscatter diffraction and finally TEM elemental analysis all for the same 3D region. This has allowed observation of the competition between pitting corrosion and intergranular corrosion at multiple scales revealing the structural hierarchy, crystallography and chemistry of veiled corrosion pits in stainless steel. With automated correlative workflows and co-visualization of the multi-scale or multi-modal datasets the technique promises to provide insights across biological, geological and materials science that are impossible using either individual or multiple uncorrelated techniques. PMID:24736640

  16. Height inspection of wafer bumps without explicit 3D reconstruction

    NASA Astrophysics Data System (ADS)

    Dong, Mei; Chung, Ronald; Zhao, Yang; Lam, Edmund Y.

    2006-02-01

    The shrunk dimension of electronic devices leads to more stringent requirement on process control and quality assurance of their fabrication. For instance, direct die-to-die bonding requires placement of solder bumps not on PCB but on the wafer itself. Such wafer solder bumps, which are much miniaturized from the counterparts on PCB, still need to have their heights meet the specification, or else the electrical connection could be compromised, or the dies be crushed, or even the manufacturing equipments be damaged. Yet the tiny size, typically tens of microns in diameter, and the textureless and mirror nature of the bumps pose great challenge to the 3D inspection process. This paper addresses how a large number of such wafer bumps could have their heights massively checked against the specification. We assume ball bumps in this work. We propose a novel inspection measure about the collection of bump heights that possesses these advantages: (1) it is sensitive to global and local disturbances to the bump heights, thus serving the bump height inspection purpose; (2) it is invariant to how individual bumps are locally displaced against one another on the substrate surface, thus enduring 2D displacement error in soldering the bumps onto the wafer substrate; and (3) it is largely invariant to how the wafer itself is globally positioned relative to the imaging system, thus having tolerance to repeatability error in wafer placement. This measure makes use of the mirror nature of the bumps, which used to cause difficulty in traditional inspection methods, to capture images of two planes. One contains the bump peaks and the other corresponds to the substrate. With the homography matrices of these two planes and fundamental matrix of the camera, we synthesize a matrix called Biplanar Disparity Matrix. This matrix can summarize the bumps' heights in a fast and direct way without going through explicit 3D reconstruction. We also present a design of the imaging and

  17. Explicit argumentation instruction to facilitate conceptual understanding and argumentation skills

    NASA Astrophysics Data System (ADS)

    Seda Cetin, Pinar

    2014-01-01

    Background: Argumentation is accepted by many science educators as a major component of science education. Many studies have investigated students' conceptual understanding and their engagement in argumentative activities. However, studies conducted in the subject of chemistry are very rare. Purpose: The present study aimed to investigate the effects of argumentation-based chemistry lessons on pre-service science teachers' understanding of reaction rate concepts, their quality of argumentation, and their consideration of specific reaction rate concepts in constructing an argument. Moreover, students' perceptions of argumentation lessons were explored. Sample: There were 116 participants (21 male and 95 female), who were pre-service first-grade science teachers from a public university. The participants were recruited from the two intact classes of a General Chemistry II course, both of which were taught by the same instructor. Design and methods: In the present study, non-equivalent control group design was used as a part of quasi-experimental design. The experimental group was taught using explicit argumentation activities, and the control group was instructed using traditional instruction. The data were collected using a reaction rate concept test, a pre-service teachers' survey, and the participants' perceptions of the argumentation lessons questionnaire. For the data analysis, the Wilcoxon Signed Rank Test, the Mann-Whitney U-test and qualitative techniques were used. Results: The results of the study indicated that an argumentation-based intervention caused significantly better acquisition of scientific reaction rate-related concepts and positively impacted the structure and complexity of pre-service teachers' argumentation. Moreover, the majority of the participants reported positive feelings toward argumentation activities. Conclusions: As students are encouraged to state and support their view in the chemistry classroom when studying reaction rate, it was

  18. Spatially-Explicit Holocene Drought Reconstructions in Amazonian Forests

    NASA Astrophysics Data System (ADS)

    McMichael, C.; Bush, M. B.

    2014-12-01

    Climate models predict increasing drought in Amazonian forests over the next century, and the synergy of drought and fire may lead to forest dieback. El Niño Southern Oscillation (ENSO) and the Atlantic Multi-decadal Oscillation (AMO) are two primary drivers of Amazonian drought, and each process has a spatially distinct manifestation in the Basin. Paleoecological reconstructions can contextualize the forest response to past drought periods. Stalagmite and lake sediment records have documented that the early- to mid-Holocene, i.e. 10,000 - 5000 calibrated years before present (cal yr BP), was among the driest periods of the last 100,000 years in western Amazonia. Climatic conditions became wetter and more similar to the modern climate over the last 4000 cal yr BP, and fires rarely occurred in the absence of human activity. Yet there are currently no drought and fire reconstructions that examine the spatially explicit patterns of drought during the Holocene. Here, we present regional drought histories from southwestern and northeastern sections Amazonia for the last 10,000 years that document the drought-fire dynamics resulting from both climatic processes. Our reconstructions were based on a compilation of dated soil charcoal fragments (N= 291) collected from within Amazonia sensu stricto, which were analyzed by region using summed probability analysis. The compiled soil charcoal dates contained limited evidence of fire over the last 10,000 years in some regions. Fire frequency rose markedly across the Basin, however, during the last 2000 years, indicating an increased human presence. Fire probabilities, and thus droughts, had similar increasing trajectories between southwestern and northeastern Amazonia from 1500-1100 cal yr BP, which decoupled from 1100-740 cal yr BP, and then regained synchronicity from 740-500 cal yr BP. Fire probability declined markedly after 500 yr cal BP, coincident with European arrival to the Americas. Native populations were decimated

  19. Multiscale Simulations of Protein Landscapes: Using Coarse Grained Models as Reference Potentials to Full Explicit Models

    PubMed Central

    Messer, Benjamin M.; Roca, Maite; Chu, Zhen T.; Vicatos, Spyridon; Kilshtain, Alexandra Vardi; Warshel, Arieh

    2009-01-01

    Evaluating the free energy landscape of proteins and the corresponding functional aspects presents a major challenge for computer simulation approaches. This challenge is due to the complexity of the landscape and the enormous computer time needed for converging simulations. The use of simplified coarse grained (CG) folding models offers an effective way of sampling the landscape but such a treatment, however, may not give the correct description of the effect of the actual protein residues. A general way around this problem that has been put forward in our early work (Fan et al, Theor Chem Acc (1999) 103:77-80) uses the CG model as a reference potential for free energy calculations of different properties of the explicit model. This method is refined and extended here, focusing on improving the electrostatic treatment and on demonstrating key applications. This application includes: evaluation of changes of folding energy upon mutations, calculations of transition states binding free energies (which are crucial for rational enzyme design), evaluation of catalytic landscape and simulation of the time dependent responses to pH changes. Furthermore, the general potential of our approach in overcoming major challenges in studies of structure function correlation in proteins is discussed. PMID:20052756

  20. In-vivo outcome study of HPPH mediated PDT using singlet oxygen explicit dosimetry (SOED)

    NASA Astrophysics Data System (ADS)

    Penjweini, Rozhin; Kim, Michele M.; Zhu, Timothy C.

    2015-03-01

    Type II photodynamic therapy (PDT) is based on the use of photochemical reactions mediated through an interaction between a tumor-selective photosensitizer, photoexcitation with a specific wavelength of light, and production of reactive singlet oxygen. However, the medical application of this technique has been limited due to inaccurate PDT dosimetric methods. The goal of this study is to examine the relationship between outcome (in terms of tumor growth rate) and calculated reacted singlet oxygen concentration [1O2]rx after HPPH-mediated PDT to compare with other PDT dose metrics, such as PDT dose or total light fluence. Mice with radiation-induced fibrosarcoma (RIF) tumors were treated with different light fluence and fluence rate conditions. Explicit measurements of photosensitizer drug concentration and tissue optical properties via fluorescence and absorption measurement with a contact probe before and after PDT were taken to then quantify total light fluence, PDT dose, and [1O2]rx based on a macroscopic model of singlet oxygen. In addition, photobleaching of photosenitizer were measured during PDT as a second check of the model. Changes in tumor volume were tracked following treatment and compared to the three calculated dose metrics. The correlations between total light fluence, PDT dose, reacted [1O2]rx and tumor growth demonstrate that [1O2]rx serves as a better dosimetric quantity for predicting treatment outcome and a clinically relevant tumor growth endpoint.

  1. Production of stream habitat gradients by montane watersheds: Hypothesis tests based on spatially explicit path analyses

    USGS Publications Warehouse

    Isaak, D.J.; Hubert, W.A.

    2001-01-01

    We studied how the features of mountain watersheds interact to cause gradients in three stream attributes: baseflow stream widths, total alkalinity, and stream slope. A priori hypotheses were developed before being tested in a series of path analyses using data from 90 stream reaches on 24 second- to fourth-order streams across a fifth-order Rocky Mountain watershed. Because most of the conventional least squares regressions initially calculated for the path analyses had spatially correlated residuals (13 of 15 regressions), spatially explicit regressions were often used to derive more accurate parameter estimates and significance tests. Our final working hypotheses accounted for most of the variation in baseflow stream width (73%), total alkalinity (74%), and stream slope (78%) and provide systemic views of watershed function by depicting interactions that occur between geomorphology, land surface features, and stream attributes. Stream gradients originated mainly from the unidirectional changes in geomorphic features that occur over the lengths of streams. Land surface features were of secondary importance and, because they change less predictably relative to the stream, appear to modify the rate at which stream gradients change.

  2. Array-based evolution of DNA aptamers allows modelling of an explicit sequence-fitness landscape

    PubMed Central

    Knight, Christopher G.; Platt, Mark; Rowe, William; Wedge, David C.; Khan, Farid; Day, Philip J. R.; McShea, Andy; Knowles, Joshua; Kell, Douglas B.

    2009-01-01

    Mapping the landscape of possible macromolecular polymer sequences to their fitness in performing biological functions is a challenge across the biosciences. A paradigm is the case of aptamers, nucleic acids that can be selected to bind particular target molecules. We have characterized the sequence-fitness landscape for aptamers binding allophycocyanin (APC) protein via a novel Closed Loop Aptameric Directed Evolution (CLADE) approach. In contrast to the conventional SELEX methodology, selection and mutation of aptamer sequences was carried out in silico, with explicit fitness assays for 44 131 aptamers of known sequence using DNA microarrays in vitro. We capture the landscape using a predictive machine learning model linking sequence features and function and validate this model using 5500 entirely separate test sequences, which give a very high observed versus predicted correlation of 0.87. This approach reveals a complex sequence-fitness mapping, and hypotheses for the physical basis of aptameric binding; it also enables rapid design of novel aptamers with desired binding properties. We demonstrate an extension to the approach by incorporating prior knowledge into CLADE, resulting in some of the tightest binding sequences. PMID:19029139

  3. Effects of Intravenous Ketamine on Explicit and Implicit Measures of Suicidality in Treatment-Resistant Depression

    PubMed Central

    Price, Rebecca B.; Nock, Matthew K.; Charney, Dennis S.; Mathew, Sanjay J.

    2010-01-01

    Background Intravenous ketamine has shown rapid antidepressant effects in early trials, making it a potentially attractive candidate for depressed patients at imminent risk of suicide. The Implicit Association Test (IAT), a performance-based measure of association between two concepts, may have utility in suicide assessment. Methods Twenty-six patients with treatment-resistant depression were assessed for suicidality 2 hours prior to, and 24 hours following, a single subanesthetic dose of intravenous ketamine using the suicidality item of the Montgomery-Asberg Depression Rating Scale (MADRS-SI). Ten patients also completed IATs assessing implicit suicidal associations at comparable time points. In a second study, 9 patients received thrice-weekly ketamine infusions over a 12-day period. Results 24-hours after a single infusion, MADRS-SI scores were reduced by an average of 2.08 points on a 0–6 scale (p<.001; d=1.37), and 81% of patients received a rating of 0 or 1 post-infusion. Implicit associations between self- and escape-related words were also reduced following ketamine (p=.003; d=1.36), with reductions correlated across implicit and explicit measures. MADRS-SI reductions were sustained for 12 days by repeated-dose ketamine (2.9-point mean reduction; p<.001; d=2.42). Conclusions These preliminary findings support the premise that ketamine has rapid beneficial effects on suicidal cognition and warrants further study. PMID:19545857

  4. Explicit Nonlinear Finite Element Geometric Analysis of Parabolic Leaf Springs under Various Loads

    PubMed Central

    Kong, Y. S.; Omar, M. Z.; Chua, L. B.; Abdullah, S.

    2013-01-01

    This study describes the effects of bounce, brake, and roll behavior of a bus toward its leaf spring suspension systems. Parabolic leaf springs are designed based on vertical deflection and stress; however, loads are practically derived from various modes especially under harsh road drives or emergency braking. Parabolic leaf springs must sustain these loads without failing to ensure bus and passenger safety. In this study, the explicit nonlinear dynamic finite element (FE) method is implemented because of the complexity of experimental testing A series of load cases; namely, vertical push, wind-up, and suspension roll are introduced for the simulations. The vertical stiffness of the parabolic leaf springs is related to the vehicle load-carrying capability, whereas the wind-up stiffness is associated with vehicle braking. The roll stiffness of the parabolic leaf springs is correlated with the vehicle roll stability. To obtain a better bus performance, two new parabolic leaf spring designs are proposed and simulated. The stress level during the loadings is observed and compared with its design limit. Results indicate that the newly designed high vertical stiffness parabolic spring provides the bus a greater roll stability and a lower stress value compared with the original design. Bus safety and stability is promoted, as well as the load carrying capability. PMID:24298209

  5. Graph theory as a proxy for spatially explicit population models in conservation planning.

    PubMed

    Minor, Emily S; Urban, Dean L

    2007-09-01

    Spatially explicit population models (SEPMs) are often considered the best way to predict and manage species distributions in spatially heterogeneous landscapes. However, they are computationally intensive and require extensive knowledge of species' biology and behavior, limiting their application in many cases. An alternative to SEPMs is graph theory, which has minimal data requirements and efficient algorithms. Although only recently introduced to landscape ecology, graph theory is well suited to ecological applications concerned with connectivity or movement. This paper compares the performance of graph theory to a SEPM in selecting important habitat patches for Wood Thrush (Hylocichla mustelina) conservation. We use both models to identify habitat patches that act as population sources and persistent patches and also use graph theory to identify patches that act as stepping stones for dispersal. Correlations of patch rankings were very high between the two models. In addition, graph theory offers the ability to identify patches that are very important to habitat connectivity and thus long-term population persistence across the landscape. We show that graph theory makes very similar predictions in most cases and in other cases offers insight not available from the SEPM, and we conclude that graph theory is a suitable and possibly preferable alternative to SEPMs for species conservation in heterogeneous landscapes. PMID:17913139

  6. ERP evidence for hemispheric asymmetries in exemplar-specific explicit memory access.

    PubMed

    Küper, Kristina; Zimmer, Hubert D

    2015-11-01

    The right cerebral hemisphere (RH) appears to be more effective in representing visual objects as distinct exemplars than the left hemisphere (LH) which is presumably biased towards coding objects at the level of abstract prototypes. As of yet, relatively little is known about the role that asymmetries in exemplar-specificity play at the level of explicit memory retrieval. In the present study, we addressed this issue by examining hemispheric asymmetries in the putative event-related potential (ERP) correlates of familiarity (FN400) and recollection (LPC). In an incidental study phase, pictures of familiar objects were presented centrally. At test, participants performed a memory inclusion task on identical repetitions and different exemplars of study items as well as new items which were presented in only one visual hemifield using the divided visual field technique. With respect to familiarity, we observed exemplar-specific FN400 old/new effects that were more pronounced for identical repetitions than different exemplars, irrespective of the hemisphere governing initial stimulus processing. In contrast, LPC old/new effects were subject to some hemispheric asymmetries indicating that exemplar-specific recollection was more extensive in the RH than in the LH. This further corroborates the idea that hemispheric asymmetries should not be generalized but need to be distinguished not only in different domains but also at different levels of processing. PMID:26279112

  7. Explicit Consideration of Water Molecules to Study Vibrational Circular DICHROÎSM of Monosaccharide's

    NASA Astrophysics Data System (ADS)

    Moussi, Sofiane; Ouamerali, Ourida

    2014-06-01

    Carbohydrates have multiples roles in biological systems. It has been found that the glycoside bond is fundamentally important in many aspects of chemistry and biology and forms the basis of carbohydrate chemistry. That means the stereochemical information, namely, glycosidic linkages α or β, gives an significant features of the carbohydrate glycosidation position of the glycosylic acceptor. For these reasons, much effort was made for the synthesis and analysis of the glycoside bond. Vibrational circular dichroism VCD has some advantages over conventional electronic circular dichroism (ECD) due to the applicability to all organic molecules and the reliability of ab initio quantum calculation. However, for a molecule with many chiral centers such as carbohydrates, determination of the absolute configuration tends to be difficult because the information from each stereochemical center is mixed and averaged over the spectrum. In the CH stretching region, only two VCD studies on carbohydrates have been reported and spectra--structure correlation, as determined for the glycoside band, remains to be investigated. T. Taniguchi and collaborators report that methyl glycosides exhibit a characteristic VCD peak, the sign of which solely reflects the C-1 absolute configuration. This work is a theoretical contribution to study the behaviour of VCD spectrum's of the monosaccharides when the water molecules are taken explicitly. This study is focused on six different monosaccharides in theirs absolute configuration R and S. We used the method of density functional theory DFT by means of the B3LYP hybrid functional and 6-31G * basis set.

  8. Global quantum correlations in tripartite nonorthogonal states and monogamy properties

    NASA Astrophysics Data System (ADS)

    Daoud, M.; Ahl Laamara, R.; Essaber, R.; Kaydi, W.

    2014-06-01

    A global measure of quantum correlations for tripartite nonorthogonal states is presented. It is introduced as the overall average of the pairwise correlations existing in all possible partitions. The explicit expressions for the global measure are derived for squared concurrence, entanglement of formation, quantum discord and its geometric variant. As illustration, we consider even and odd three-mode Schrödinger cat states based on Glauber coherent states. We also discuss limitations to sharing quantum correlations known as monogamy relations.

  9. Explicit-solvent molecular dynamics simulations of the polysaccharide schizophyllan in water.

    PubMed

    Kony, David B; Damm, Wolfgang; Stoll, Serge; van Gunsteren, Wilfred F; Hünenberger, Philippe H

    2007-07-15

    Schizophyllan is a beta(1-->3)-D-glucan polysaccharide with beta(1-->6)-branched lateral glucose residues that presents a very stiff triple-helical structure under most experimental conditions. Despite the remarkable stability of this structure (which persists up to 120 degrees C in aqueous solution), schizophyllan undergoes a major change of state around 7 degrees C in water that has been hypothesized to result from an order-disorder transition in the lateral residues. This hypothesis is only supported by indirect experimental evidence and detailed knowledge (at the atomic level) concerning hydrogen-bonding networks, interactions with the solvent molecules, orientational freedom of the lateral residues, and orientational correlations among them is still lacking. In this study explicit-solvent molecular dynamics simulations of a schizophyllan fragment (complemented by simulations of its tetrasaccharide monomer) are performed at three different temperatures (273 K, 350 K, and 450 K) and with two different types of boundary conditions (finite nonperiodic or infinite periodic fragment) as an attempt to provide detailed structural and dynamical information about the triple-helical conformation in solution and the mechanism of the low-temperature transition. These simulations suggest that three important driving forces for the high stability of the triple helix are i), the limited conformational work involved in its formation; ii), the formation of a dense hydrogen-bonding network at its center; and iii), the formation of interchain hydrogen bonds between main-chain and lateral glucose residues. However, these simulations evidence a moderate and continuous variation of the simulated observables upon increasing the temperature, rather than a sharp transition between the two lowest temperatures (that could be associated with the state transition). Although water-mediated hydrogen-bonded association of neighboring lateral residues is observed, this interaction is not

  10. Neural correlates of HIV risk feelings.

    PubMed

    Häcker, Frank E K; Schmälzle, Ralf; Renner, Britta; Schupp, Harald T

    2015-04-01

    Field studies on HIV risk perception suggest that people rely on impressions they have about the safety of their partner. The present fMRI study investigated the neural correlates of the intuitive perception of risk. First, during an implicit condition, participants viewed a series of unacquainted persons and performed a task unrelated to HIV risk. In the following explicit condition, participants evaluated the HIV risk for each presented person. Contrasting responses for high and low HIV risk revealed that risky stimuli evoked enhanced activity in the anterior insula and medial prefrontal regions, which are involved in salience processing and frequently activated by threatening and negative affect-related stimuli. Importantly, neural regions responding to explicit HIV risk judgments were also enhanced in the implicit condition, suggesting a neural mechanism for intuitive impressions of riskiness. Overall, these findings suggest the saliency network as neural correlate for the intuitive sensing of risk. PMID:24982263

  11. Neural correlates of HIV risk feelings

    PubMed Central

    Schmälzle, Ralf; Renner, Britta; Schupp, Harald T.

    2015-01-01

    Field studies on HIV risk perception suggest that people rely on impressions they have about the safety of their partner. The present fMRI study investigated the neural correlates of the intuitive perception of risk. First, during an implicit condition, participants viewed a series of unacquainted persons and performed a task unrelated to HIV risk. In the following explicit condition, participants evaluated the HIV risk for each presented person. Contrasting responses for high and low HIV risk revealed that risky stimuli evoked enhanced activity in the anterior insula and medial prefrontal regions, which are involved in salience processing and frequently activated by threatening and negative affect-related stimuli. Importantly, neural regions responding to explicit HIV risk judgments were also enhanced in the implicit condition, suggesting a neural mechanism for intuitive impressions of riskiness. Overall, these findings suggest the saliency network as neural correlate for the intuitive sensing of risk. PMID:24982263

  12. Community Detection for Correlation Matrices

    NASA Astrophysics Data System (ADS)

    MacMahon, Mel; Garlaschelli, Diego

    2015-04-01

    A challenging problem in the study of complex systems is that of resolving, without prior information, the emergent, mesoscopic organization determined by groups of units whose dynamical activity is more strongly correlated internally than with the rest of the system. The existing techniques to filter correlations are not explicitly oriented towards identifying such modules and can suffer from an unavoidable information loss. A promising alternative is that of employing community detection techniques developed in network theory. Unfortunately, this approach has focused predominantly on replacing network data with correlation matrices, a procedure that we show to be intrinsically biased because of its inconsistency with the null hypotheses underlying the existing algorithms. Here, we introduce, via a consistent redefinition of null models based on random matrix theory, the appropriate correlation-based counterparts of the most popular community detection techniques. Our methods can filter out both unit-specific noise and system-wide dependencies, and the resulting communities are internally correlated and mutually anticorrelated. We also implement multiresolution and multifrequency approaches revealing hierarchically nested subcommunities with "hard" cores and "soft" peripheries. We apply our techniques to several financial time series and identify mesoscopic groups of stocks which are irreducible to a standard, sectorial taxonomy; detect "soft stocks" that alternate between communities; and discuss implications for portfolio optimization and risk management.

  13. Sexually Explicit Material on the Internet: Implications for Family Life Educators.

    ERIC Educational Resources Information Center

    Sanders, Gregory; Deal, James; Myers-Bowman, Karen

    1999-01-01

    Describes a content analysis of sexually explicit Internet material at three times (1995, 1996, and 1998), which found that material became more explicit between 1995 and 1996 but declined somewhat between 1996 and 1998 and that these sites had no barriers to access. Addresses implications for family-life educators. (SK)

  14. Measuring Implicit and Explicit Knowledge of a Second Language: A Psychometric Study

    ERIC Educational Resources Information Center

    Ellis, Rod

    2005-01-01

    A problem facing investigations of implicit and explicit learning is the lack of valid measures of second language implicit and explicit knowledge. This paper attempts to establish operational definitions of these two constructs and reports a psychometric study of a battery of tests designed to provide relatively independent measures of them.…

  15. The Effects of Explicit Spelling Instruction in the Spanish EFL Classroom: Diagnosis, Development and Durability

    ERIC Educational Resources Information Center

    Canado, Maria Luisa Perez

    2006-01-01

    This paper aims to shed light on the explicit-implicit paradigm contention in connection with the foreign language area of English spelling. To this end, it frames the subject against the backdrop of the prolonged dispute between implicit, whole language, top-down, or whole-to-part approaches and explicit, traditional, bottom-up, or part-to-whole…

  16. Late positive potential to explicit sexual images associated with the number of sexual intercourse partners

    PubMed Central

    Steele, Vaughn R.; Staley, Cameron; Sabatinelli, Dean

    2015-01-01

    Risky sexual behaviors typically occur when a person is sexually motivated by potent, sexual reward cues. Yet, individual differences in sensitivity to sexual cues have not been examined with respect to sexual risk behaviors. A greater responsiveness to sexual cues might provide greater motivation for a person to act sexually; a lower responsiveness to sexual cues might lead a person to seek more intense, novel, possibly risky, sexual acts. In this study, event-related potentials were recorded in 64 men and women while they viewed a series of emotional, including explicit sexual, photographs. The motivational salience of the sexual cues was varied by including more and less explicit sexual images. Indeed, the more explicit sexual stimuli resulted in enhanced late positive potentials (LPP) relative to the less explicit sexual images. Participants with fewer sexual intercourse partners in the last year had reduced LPP amplitude to the less explicit sexual images than the more explicit sexual images, whereas participants with more partners responded similarly to the more and less explicit sexual images. This pattern of results is consistent with a greater responsivity model. Those who engage in more sexual behaviors consistent with risk are also more responsive to less explicit sexual cues. PMID:24526189

  17. At the Interface: Dynamic Interactions of Explicit and Implicit Language Knowledge

    ERIC Educational Resources Information Center

    Ellis, Nick C.

    2005-01-01

    This paper considers how implicit and explicit knowledge are dissociable but cooperative. It reviews various psychological and neurobiological processes by which explicit knowledge of form-meaning associations impacts upon implicit language learning. The interface is dynamic: It happens transiently during conscious processing, but the influence…

  18. Eleventh-Grade High School Students' Accounts of Mathematical Metacognitive Knowledge: Explicitness and Systematicity

    ERIC Educational Resources Information Center

    van Velzen, Joke H.

    2016-01-01

    Theoretically, it has been argued that a conscious understanding of metacognitive knowledge requires that this knowledge is explicit and systematic. The purpose of this descriptive study was to obtain a better understanding of explicitness and systematicity in knowledge of the mathematical problem-solving process. Eighteen 11th-grade…

  19. Meta-Analysis of Explicit Memory Studies in Populations with Intellectual Disability

    ERIC Educational Resources Information Center

    Lifshitz, Hefziba; Shtein, Sarit; Weiss, Izhak; Vakil, Eli

    2011-01-01

    This meta-analysis combines the effect size (ES) of 40 explicit memory experiments in populations with intellectual disability (ID). Eight meta-analyses were performed, as well as contrast tests between ES. The explicit memory of participants with ID was inferior to that of participants with typical development (TD). Relatively preserved explicit…

  20. Corrective Feedback and Second Language Acquisition: Differential Contributions of Implicit and Explicit Knowledge

    ERIC Educational Resources Information Center

    Ebadi, Mandana Rohollahzadeh; Saad, Mohd Rashid Mohd; Abedalaziz, Nabil

    2014-01-01

    The issue of error correction remains controversial in recent years due to the different positions of interface toward implicit and explicit knowledge of ESL learners. This study looks at the impacts of implicit corrective feedback in the form of recast on implicit and explicit knowledge of adult ESL learners. In an experimental study,…

  1. Examining the Association between Explicit Mathematics Instruction and Student Mathematics Achievement

    ERIC Educational Resources Information Center

    Doabler, Christian T.; Baker, Scott K.; Kosty, Derek B.; Smolkowski, Keith; Clarke, Ben; Miller, Saralyn J.; Fien, Hank

    2015-01-01

    Explicit instruction is a systematic instructional approach that facilitates frequent and meaningful instructional interactions between teachers and students around critical academic content. This study examined the relationship between student mathematics outcomes and the rate and quality of explicit instructional interactions that occur during…

  2. How Explicit Knowledge Affects Online L2 Processing: Evidence from Differential Object Marking Acquisition

    ERIC Educational Resources Information Center

    Andringa, Sible; Curcic, Maja

    2015-01-01

    Form-focused instruction studies generally report larger gains for explicit types of instruction over implicit types on measures of controlled production. Studies that used online processing measures--which do not readily allow for the application of explicit knowledge--however, suggest that this advantage occurs primarily when the target…

  3. Investigation the Relationship among Language Learning Strategies, English Self-Efficacy, and Explicit Strategy Instructions

    ERIC Educational Resources Information Center

    Yang, Pei-Ling; Wang, Ai-Ling

    2015-01-01

    The present study aims to investigate the relationship among EFL college learners' language learning strategies, English self-efficacy, and explicit strategy instruction from the perspectives of Social Cognitive Theory. Three constructs, namely language learning strategies, English learning self-efficacy, and explicit strategy instruction, were…

  4. Implicit and Explicit Attitudes of Educators toward the Emotional Disturbance Label

    ERIC Educational Resources Information Center

    Jones, James Patrick

    2009-01-01

    This study examined implicit and explicit attitudes of teachers toward the Emotional Disturbance (ED) label, the strength of association between implicit and explicit ratings, and the variance in attitudes between different types of teachers or among teachers in different settings. Ninety-eight teachers (52 regular education and 46 special…

  5. Pre-Service Teachers' Implicit and Explicit Attitudes toward Obesity Influence Their Judgments of Students

    ERIC Educational Resources Information Center

    Glock, Sabine; Beverborg, Arnoud Oude Groote; Müller, Barbara C. N.

    2016-01-01

    Obese children experience disadvantages in school and discrimination from their teachers. Teachers' implicit and explicit attitudes have been identified as contributing to these disadvantages. Drawing on dual process models, we investigated the nature of pre-service teachers' implicit and explicit attitudes, their motivation to respond without…

  6. Late positive potential to explicit sexual images associated with the number of sexual intercourse partners.

    PubMed

    Prause, Nicole; Steele, Vaughn R; Staley, Cameron; Sabatinelli, Dean

    2015-01-01

    Risky sexual behaviors typically occur when a person is sexually motivated by potent, sexual reward cues. Yet, individual differences in sensitivity to sexual cues have not been examined with respect to sexual risk behaviors. A greater responsiveness to sexual cues might provide greater motivation for a person to act sexually; a lower responsiveness to sexual cues might lead a person to seek more intense, novel, possibly risky, sexual acts. In this study, event-related potentials were recorded in 64 men and women while they viewed a series of emotional, including explicit sexual, photographs. The motivational salience of the sexual cues was varied by including more and less explicit sexual images. Indeed, the more explicit sexual stimuli resulted in enhanced late positive potentials (LPP) relative to the less explicit sexual images. Participants with fewer sexual intercourse partners in the last year had reduced LPP amplitude to the less explicit sexual images than the more explicit sexual images, whereas participants with more partners responded similarly to the more and less explicit sexual images. This pattern of results is consistent with a greater responsivity model. Those who engage in more sexual behaviors consistent with risk are also more responsive to less explicit sexual cues. PMID:24526189

  7. Effect of Explicit and Implicit Instruction on Free Written Response Task Performance

    ERIC Educational Resources Information Center

    Andringa, Sible; de Glopper, Kees; Hacquebord, Hilde

    2011-01-01

    A classroom study was designed to test the hypothesis that explicit knowledge is used by second-language (L2) learners in a free written response task if that knowledge is present. Eighty-one 12-18-year-old learners of Dutch as an L2 took part in a computer-assisted language learning experiment receiving either explicit or implicit instruction…

  8. Implicit and Explicit Theory of Mind Reasoning in Autism Spectrum Disorders: The Impact of Experience

    ERIC Educational Resources Information Center

    Schuwerk, Tobias; Vuori, Maria; Sodian, Beate

    2015-01-01

    This study aimed to investigate the relationship between explicit and implicit forms of Theory of Mind reasoning and to test the influence of experience on implicit Theory of Mind reasoning in individuals with autism spectrum disorders and in neurotypical adults. Results from two standard explicit Theory of Mind tasks are mixed: Individuals with…

  9. The Neglected Combination: A Case for Explicit-Inductive Instruction in Teaching Pragmatics in ESL

    ERIC Educational Resources Information Center

    Glaser, Karen

    2013-01-01

    A substantial part of interlanguage pragmatics (ILP) research has contrasted explicit and implicit teaching designs, generally finding that explicit approaches--those featuring metapragmatic rule provision--are more effective than their implicit counterparts, which are characterized by the absence of metapragmatic information. A second dichotomy…

  10. Repetition Priming in Adults with Williams Syndrome: Age-Related Dissociation between Implicit and Explicit Memory

    ERIC Educational Resources Information Center

    Krinsky-McHale, Sharon J.; Kittler, Phyllis; Brown, W. Ted; Jenkins, Edmund C.; Devenny, Darlynne A.

    2005-01-01

    We examined implicit and explicit memory in adults with Williams syndrome. An age-related dissociation was found; repetition priming (reflecting implicit memory) did not show change with age, but free recall (reflecting explicit memory) was markedly reduced. We also compared the performance of adults with Williams syndrome to adults with Down…

  11. Shifting from Implicit to Explicit Knowledge: Different Roles of Early- and Late-Night Sleep

    ERIC Educational Resources Information Center

    Yordanova, Juliana; Kolev, Vasil; Verleger, Rolf; Bataghva, Zhamak; Born, Jan; Wagner, Ullrich

    2008-01-01

    Sleep has been shown to promote the generation of explicit knowledge as indicated by the gain of insight into previously unrecognized task regularities. Here, we explored whether this generation of explicit knowledge depends on pre-sleep implicit knowledge, and specified the differential roles of slow-wave sleep (SWS) vs. rapid eye movement (REM)…

  12. An efficient, explicit finite-rate algorithm to compute flows in chemical nonequilibrium

    NASA Technical Reports Server (NTRS)

    Palmer, Grant

    1989-01-01

    An explicit finite-rate code was developed to compute hypersonic viscous chemically reacting flows about three-dimensional bodies. Equations describing the finite-rate chemical reactions were fully coupled to the gas dynamic equations using a new coupling technique. The new technique maintains stability in the explicit finite-rate formulation while permitting relatively large global time steps.

  13. Effective Reading Instruction for Struggling Readers: The Role of Direct/Explicit Teaching

    ERIC Educational Resources Information Center

    Rupley, William H.; Blair, Timothy R.; Nichols, William D.

    2009-01-01

    Struggling readers are more likely to learn essential reading skills and strategies if the direct or explicit model of instruction is part of the teacher's repertoire of teaching methods. Directly/explicitly teaching reading means imparting new information to students through meaningful teacher-student interactions and teacher guidance of student…

  14. Implicit and Explicit Memory for Affective Passages in Temporal Lobectomy Patients

    ERIC Educational Resources Information Center

    Burton, Leslie A.; Rabin, Laura; Vardy, Susan Bernstein; Frohlich, Jonathan; Porter, Gwinne Wyatt; Dimitri, Diana; Cofer, Lucas; Labar, Douglas

    2008-01-01

    Eighteen temporal lobectomy patients (9 left, LTL; 9 right, RTL) were administered four verbal tasks, an Affective Implicit Task, a Neutral Implicit Task, an Affective Explicit Task, and a Neutral Explicit Task. For the Affective and Neutral Implicit Tasks, participants were timed while reading aloud passages with affective or neutral content,…

  15. ESL Elementary Teachers' Use of Children's Picture Books to Initiate Explicit Instruction of Reading Comprehension Strategies

    ERIC Educational Resources Information Center

    Al Khaiyali, Al Tiyb S.

    2014-01-01

    Reading comprehension instruction has been recognized as a key factor in developing any reading and literacy program. Therefore, many attempts were devoted to improve explicit comprehension strategy instruction at different school levels and fields including EFL and ESL. Despite these efforts, explicit comprehension instruction is still drought…

  16. Associative and Propositional Processes in Evaluation: An Integrative Review of Implicit and Explicit Attitude Change

    ERIC Educational Resources Information Center

    Gawronski, Bertram; Bodenhausen, Galen V.

    2006-01-01

    A central theme in recent research on attitudes is the distinction between deliberate, "explicit" attitudes and automatic, "implicit" attitudes. The present article provides an integrative review of the available evidence on implicit and explicit attitude change that is guided by a distinction between associative and propositional processes.…

  17. Explicit Mathematics Instruction: What Teachers Can Do for Teaching Students With Mathematics Difficulties

    ERIC Educational Resources Information Center

    Doabler, Christian T.; Fien, Hank

    2013-01-01

    This article describes the essential instructional elements necessary for delivering explicit mathematics instruction to students with mathematics difficulties. Mathematics intervention research indicates that explicit instruction is one of the most effective instructional approaches for teaching students with or at risk for math difficulties.…

  18. Implicit and Explicit Knowledge of Linear and Exponential Growth in 5- and 9-Year-Olds

    ERIC Educational Resources Information Center

    Ebersbach, Mirjam; Resing, Wilma C. M.

    2008-01-01

    The present study examined children's implicit and explicit knowledge of linear and non-linear processes. Five- and nine-year-olds (N = 60) were asked to forecast linear and exponential growth by providing the corresponding number of beads. Implicit knowledge was assessed via the magnitudes of the forecasts; explicit knowledge was investigated…

  19. An explicit three-dimensional nonhydrostatic numerical simulation of a tropical cyclone

    NASA Technical Reports Server (NTRS)

    Tripoli, G. J.

    1992-01-01

    A nonhydrostatic numerical simulation of a tropical cyclone is performed with explicit representation of cumulus on a meso-beta scale grid and for a brief period on a meso-gamma scale grid. Individual cumulus plumes are represented by a combination of explicit resolution and a 1.5 level closure predicting turbulent kinetic energy (TKE).

  20. CORI: Explicit Reading Instruction to Enhance Informational Text Comprehension and Reading Engagement for Thai EFL Students

    ERIC Educational Resources Information Center

    Vongkrachang, Salila; Chinwonno, Apasara

    2015-01-01

    The study aimed to examine the effect of explicit reading instruction as an approach to Concept-Oriented Reading Instruction (CORI) framework on EFL students' informational text comprehension and engagement. The explicit reading instruction was implemented with 39 first-year Thai undergraduate students over a 10-week period. It was found that the…

  1. The Effect of Explicit Instruction on Strategic Reading in a Literacy Methods Course

    ERIC Educational Resources Information Center

    Iwai, Yuko

    2016-01-01

    This study examined the impact of explicit instruction on metacognitive reading strategies among 18 K-8 teacher candidates in a literacy methods course. They received weekly explicit intervention about these strategies over one semester. Collected data included pre- and post-scores of the Metacognitive Awareness of Reading Strategies Inventory…

  2. Everyday Conceptions of Object Fall: Explicit and Tacit Understanding during Middle Childhood

    ERIC Educational Resources Information Center

    Howe, Christine; Tavares, Joana Taylor; Devine, Amy

    2012-01-01

    Adults make erroneous predictions about object fall despite recognizing when observed displays are correct or incorrect. Prediction requires explicit engagement with conceptual knowledge, whereas recognition can be achieved through tacit processing. Therefore, it has been suggested that the greater challenge imposed by explicit engagement leads to…

  3. Modeling Task Switching without Switching Tasks: A Short-Term Priming Account of Explicitly Cued Performance

    ERIC Educational Resources Information Center

    Schneider, Darryl W.; Logan, Gordon D.

    2005-01-01

    Switch costs in task switching are commonly attributed to an executive control process of task-set reconfiguration, particularly in studies involving the explicit task-cuing procedure. The authors propose an alternative account of explicitly cued performance that is based on 2 mechanisms: priming of cue encoding from residual activation of cues in…

  4. Teaching Nature of Science to Pre-Service Early Childhood Teachers through an Explicit Reflective Approach

    ERIC Educational Resources Information Center

    Cil, Emine

    2014-01-01

    In this study, fifteen pre-service early childhood teachers' views of nature of science (NOS) were analysed. The student teachers took a course where NOS was taught via explicit reflective approach. The explicit reflective approach advocates that goal of improving students' NOS views should be planned for instead of being anticipated as…

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

    ERIC Educational Resources Information Center

    Hwu, Fenfang; Pan, Wei; Sun, Shuyan

    2014-01-01

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

  6. Dissociation between implicit and explicit expectancies of cannabis use in adolescence.

    PubMed

    Schmits, Emilie; Maurage, Pierre; Thirion, Romain; Quertemont, Etienne

    2015-12-30

    Cannabis is one of the most commonly drugs used by teenagers. Expectancies about its effects play a crucial role in cannabis consumption. Various tools have been used to assess expectancies, mainly self-report questionnaires measuring explicit expectancies, but implicit measures based on experimental tasks have also been developed, measuring implicit expectancies. The aim of this study was to simultaneously assess implicit/explicit expectancies related to cannabis among adolescent users and non-users. 130 teenagers attending school (55 girls) were enrolled (Age: M=16.40 years); 43.84% had never used cannabis ("non-users") and 56.16% had used cannabis ("users"). They completed self-report questionnaires evaluating cannabis use, cannabis-related problems, effect expectancies (explicit expectancies), alcohol use, social and trait anxiety, depression, as well as three Implicit Association Tests (IAT) assessing implicit expectancies. Adolescents manifested more implicit affective associations (relaxation, excitation, negative) than neutral ones regarding cannabis. These were not related to explicit expectancies. Cannabis users reported more implicit relaxation expectancies and less negative explicit expectancies than non-users. The frequency of use and related problems were positively associated with the explicit expectancies regarding relaxation and enhancement, and were negatively associated with negative explicit expectancies and negative implicit expectancies. Findings indicate that implicit and explicit expectancies play different roles in cannabis use by adolescents. The implications for experimentation and prevention are discussed. PMID:26575651

  7. Moderators of implicit and explicit drinking identity in a large US adult sample.

    PubMed

    Lindgren, Kristen P; Gasser, Melissa L; Werntz, Alexandra; Namaky, Nauder; Baldwin, Scott A; Teachman, Bethany A

    2016-09-01

    Drinking identity (viewing oneself as a drinker) is a potential risk factor for problematic drinking in US undergraduate samples. Whether that risk extends to a broader, more general US sample is unknown. Additionally, there are critical, unanswered questions with respect to moderators of the drinking identity-problematic drinking relationship; an important issue for designing prevention efforts. Study aims were to assess the unique associations and interactive effects of implicit and explicit measures of drinking identity on problematic drinking, and to evaluate age and sex as potential moderators of the drinking identity-problematic drinking relationship. A sample of 11,320 adults aged 18-98 completed measures of implicit and explicit drinking identity and problematic drinking (the Alcohol Use Disorder Identification Test; AUDIT). Implicit and explicit drinking identity had positive, significant associations with AUDIT scores, as expected. Moderation analyses indicated small, but significant, interactions. There was an implicit by explicit identity interaction consistent with a synergistic effect: lower implicit and explicit identity was linked to a greater probability of being a non-drinker. Age moderated explicit but not implicit identity: lower drinking identity appeared to be more protective for younger individuals. Sex moderated implicit but not explicit identity: a weaker positive association with implicit identity and AUDIT scores was observed among men, potentially reflecting stigma against women's drinking. Findings suggest that drinking identity's potential as a risk factor for problematic drinking extends to a more general US sample and that both implicit and explicit identity should be targeted in prevention efforts. PMID:27156218

  8. Explicit polarization: a quantum mechanical framework for developing next generation force fields.

    PubMed

    Gao, Jiali; Truhlar, Donald G; Wang, Yingjie; Mazack, Michael J M; Löffler, Patrick; Provorse, Makenzie R; Rehak, Pavel

    2014-09-16

    Conspectus Molecular mechanical force fields have been successfully used to model condensed-phase and biological systems for a half century. By means of careful parametrization, such classical force fields can be used to provide useful interpretations of experimental findings and predictions of certain properties. Yet, there is a need to further improve computational accuracy for the quantitative prediction of biomolecular interactions and to model properties that depend on the wave functions and not just the energy terms. A new strategy called explicit polarization (X-Pol) has been developed to construct the potential energy surface and wave functions for macromolecular and liquid-phase simulations on the basis of quantum mechanics rather than only using quantum mechanical results to fit analytic force fields. In this spirit, this approach is called a quantum mechanical force field (QMFF). X-Pol is a general fragment method for electronic structure calculations based on the partition of a condensed-phase or macromolecular system into subsystems ("fragments") to achieve computational efficiency. Here, intrafragment energy and the mutual electronic polarization of interfragment interactions are treated explicitly using quantum mechanics. X-Pol can be used as a general, multilevel electronic structure model for macromolecular systems, and it can also serve as a new-generation force field. As a quantum chemical model, a variational many-body (VMB) expansion approach is used to systematically improve interfragment interactions, including exchange repulsion, charge delocalization, dispersion, and other correlation energies. As a quantum mechanical force field, these energy terms are approximated by empirical functions in the spirit of conventional molecular mechanics. This Account first reviews the formulation of X-Pol, in the full variationally correct version, in the faster embedded version, and with systematic many-body improvements. We discuss illustrative examples

  9. Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields

    PubMed Central

    2015-01-01

    Conspectus Molecular mechanical force fields have been successfully used to model condensed-phase and biological systems for a half century. By means of careful parametrization, such classical force fields can be used to provide useful interpretations of experimental findings and predictions of certain properties. Yet, there is a need to further improve computational accuracy for the quantitative prediction of biomolecular interactions and to model properties that depend on the wave functions and not just the energy terms. A new strategy called explicit polarization (X-Pol) has been developed to construct the potential energy surface and wave functions for macromolecular and liquid-phase simulations on the basis of quantum mechanics rather than only using quantum mechanical results to fit analytic force fields. In this spirit, this approach is called a quantum mechanical force field (QMFF). X-Pol is a general fragment method for electronic structure calculations based on the partition of a condensed-phase or macromolecular system into subsystems (“fragments”) to achieve computational efficiency. Here, intrafragment energy and the mutual electronic polarization of interfragment interactions are treated explicitly using quantum mechanics. X-Pol can be used as a general, multilevel electronic structure model for macromolecular systems, and it can also serve as a new-generation force field. As a quantum chemical model, a variational many-body (VMB) expansion approach is used to systematically improve interfragment interactions, including exchange repulsion, charge delocalization, dispersion, and other correlation energies. As a quantum mechanical force field, these energy terms are approximated by empirical functions in the spirit of conventional molecular mechanics. This Account first reviews the formulation of X-Pol, in the full variationally correct version, in the faster embedded version, and with systematic many-body improvements. We discuss illustrative

  10. Patterns of exposure to sexually explicit material among sex offenders, child molesters, and controls.

    PubMed

    Nutter, D E; Kearns, M E

    1993-01-01

    The Meese Commission Report claimed exposure to sexually explicit material leads to sex offenses and recommended examining developmental patterns and pornography experiences of offenders. This second phase of our study examines developmental patterns and sexually explicit material experiences of sex offenders, a subgroup of child molesters, and controls. Results indicate sex offenders (but not the child molester subgroup) began masturbating at a significantly younger age than controls. Sexually explicit material was used during the first masturbatory experience of 33.3% of sex offenders and 14% of controls. Child molesters were significantly older than controls when exposed to sexually explicit material. Frequency of adult use of sexually explicit material does not differ significantly among groups. PMID:8468712

  11. A Second-Order Iterative Implicit Explicit Hybrid Scheme for Hyperbolic Systems of Conservation Laws

    NASA Astrophysics Data System (ADS)

    Dai, Wenlong; Woodward, Paul R.

    1996-10-01

    An iterative implicit-explicit hybrid scheme is proposed for hyperbolic systems of conservation laws. Each wave in a system may be implicitly, or explicitly, or partially implicitly and partially explicitly treated depending on its associated Courant number in each numerical cell, and the scheme is able to smoothly switch between implicit and explicit calculations. The scheme is of Godunov-type in both explicit and implicit regimes, is in a strict conservation form, and is accurate to second-order in both space and time for all Courant numbers. The computer code for the scheme is easy to vectorize. Multicolors proposed in this paper may reduce the number of iterations required to reach a converged solution by several orders for a large time step. The feature of the scheme is shown through numerical examples.

  12. Correlation monitor materials

    SciTech Connect

    Corwin, W.R.

    1995-10-01

    This task has been established with the explicit purpose of ensuring the continued availability of the pedigreed and extremely well-characterized material now required for inclusion in all additional and future surveillance capsules in commercial light-water reactors. During this reporting period, concrete was poured and pallets storage racks were installed to provide adequate room for the storage of the correlation monitor material being transferred from its location at the Y-12 Plant to its archival storage location at ORNL. The racks came from surplus material storage at ORNL and hence were obtained at no cost to the HSSI Program. Inquiries into cost-effective means of sheltering the blocks of correlation monitor materials from further weather-related deteriorization were initiated. The most likely approach would be to procure a turn-key sheet metal building installed over the storage racks by an outside contractor to minimize costs. Most of the material has now been transferred from Y-12 to the ORNL storage area. It has been repositioned on new storage pallets and placed into the storage racks, An update of the detailed material inventory was initiated to ascertain the revised location of all blocks. Pieces of HSST plate O3 were distributed to participants in the ASTM cross-comparison exercise on subsize specimen testing technology. The use of the HSST O3 will provide for data from the many varieties of tests to be performed to be compared with the standardized data previously developed. The testing techniques will focus on ways to measure transition temperature and fracture toughness.

  13. Correlative microscopy.

    PubMed

    Loussert Fonta, Céline; Humbel, Bruno M

    2015-09-01

    In recent years correlative microscopy, combining the power and advantages of different imaging system, e.g., light, electrons, X-ray, NMR, etc., has become an important tool for biomedical research. Among all the possible combinations of techniques, light and electron microscopy, have made an especially big step forward and are being implemented in more and more research labs. Electron microscopy profits from the high spatial resolution, the direct recognition of the cellular ultrastructure and identification of the organelles. It, however, has two severe limitations: the restricted field of view and the fact that no live imaging can be done. On the other hand light microscopy has the advantage of live imaging, following a fluorescently tagged molecule in real time and at lower magnifications the large field of view facilitates the identification and location of sparse individual cells in a large context, e.g., tissue. The combination of these two imaging techniques appears to be a valuable approach to dissect biological events at a submicrometer level. Light microscopy can be used to follow a labelled protein of interest, or a visible organelle such as mitochondria, in time, then the sample is fixed and the exactly same region is investigated by electron microscopy. The time resolution is dependent on the speed of penetration and fixation when chemical fixatives are used and on the reaction time of the operator for cryo-fixation. Light microscopy can also be used to identify cells of interest, e.g., a special cell type in tissue or cells that have been modified by either transfections or RNAi, in a large population of non-modified cells. A further application is to find fluorescence labels in cells on a large section to reduce searching time in the electron microscope. Multiple fluorescence labelling of a series of sections can be correlated with the ultrastructure of the individual sections to get 3D information of the distribution of the marked proteins: array

  14. Correlation spectrometer

    DOEpatents

    Sinclair, Michael B.; Pfeifer, Kent B.; Flemming, Jeb H.; Jones, Gary D.; Tigges, Chris P.

    2010-04-13

    A correlation spectrometer can detect a large number of gaseous compounds, or chemical species, with a species-specific mask wheel. In this mode, the spectrometer is optimized for the direct measurement of individual target compounds. Additionally, the spectrometer can measure the transmission spectrum from a given sample of gas. In this mode, infrared light is passed through a gas sample and the infrared transmission signature of the gasses present is recorded and measured using Hadamard encoding techniques. The spectrometer can detect the transmission or emission spectra in any system where multiple species are present in a generally known volume.

  15. Deciphering the Adjustment between Environment and Life History in Annuals: Lessons from a Geographically-Explicit Approach in Arabidopsis thaliana

    PubMed Central

    Manzano-Piedras, Esperanza; Marcer, Arnald; Alonso-Blanco, Carlos; Picó, F. Xavier

    2014-01-01

    The role that different life-history traits may have in the process of adaptation caused by divergent selection can be assessed by using extensive collections of geographically-explicit populations. This is because adaptive phenotypic variation shifts gradually across space as a result of the geographic patterns of variation in environmental selective pressures. Hence, large-scale experiments are needed to identify relevant adaptive life-history traits as well as their relationships with putative selective agents. We conducted a field experiment with 279 geo-referenced accessions of the annual plant Arabidopsis thaliana collected across a native region of its distribution range, the Iberian Peninsula. We quantified variation in life-history traits throughout the entire life cycle. We built a geographic information system to generate an environmental data set encompassing climate, vegetation and soil data. We analysed the spatial autocorrelation patterns of environmental variables and life-history traits, as well as the relationship between environmental and phenotypic data. Almost all environmental variables were significantly spatially autocorrelated. By contrast, only two life-history traits, seed weight and flowering time, exhibited significant spatial autocorrelation. Flowering time, and to a lower extent seed weight, were the life-history traits with the highest significant correlation coefficients with environmental factors, in particular with annual mean temperature. In general, individual fitness was higher for accessions with more vigorous seed germination, higher recruitment and later flowering times. Variation in flowering time mediated by temperature appears to be the main life-history trait by which A. thaliana adjusts its life history to the varying Iberian environmental conditions. The use of extensive geographically-explicit data sets obtained from field experiments represents a powerful approach to unravel adaptive patterns of variation. In a

  16. USE OF HABITAT-CONTAMINATION SPATIAL CORRELATION TO DETERMINE WHEN TO PERFORM A SPATIALLY EXPLICIT ECOLOGICAL RISK ASSESSMENT

    EPA Science Inventory

    Anthropogenic contamination is typically distributed heterogeneously through space. This spatial structure can have different effects on the cumulative doses of individuals exposed to contamination within the environment. These effects are accentuated when individuals pursue di...

  17. Very accurate variational non-relativistic non-Born-Oppenheimer atomic & molecular spectra predictions employing explicitly correlated Gaussian basis functions

    NASA Astrophysics Data System (ADS)

    Sharkey, Keeper

    2015-03-01

    Due to the fast increasing capabilities of modern computers it now becomes feasible to calculate spectra of small atom and molecules with accuracy which matches the accuracy of high-resolution measurements. The algorithms for the calculations are directly derived from the first principles of quantum mechanics. The Hamiltonian operator used in the approach is called the internal Hamiltonian and is obtained by rigorously separating out the center-of-mass motion from the laboratory-frame Hamiltonian. Algorithms for determining the isotopic energy shifts of L=0 and M=0 states of atoms were implemented and tested in the calculations of the ground 4S state of the nitrogen atom. Bound states of diatomic molecules corresponding to the total angular momentum quantum number equal to one (N=1) was derived and implemented and was tested in the calculations of the N=1, v=0, . . . , 22 states of the HD+ ion and in the calculations of the ortho-para spin isomerization of the hydrogen molecule in its all bound vibrational states. This has lead to the development of a new studying of muonic molecules (dp μ, tp μ and td μ). The algorithms for calculating rovibrational states of small molecules is currently being extended to H3+using sin and cos ECGs. National Science Foundation.

  18. The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies

    NASA Astrophysics Data System (ADS)

    Rasmussen, Troels Hels; Wang, Yang Min; Kjærgaard, Thomas; Kristensen, Kasper

    2016-05-01

    We augment the recently introduced same number of optimized parameters (SNOOP) scheme [K. Kristensen et al., J. Chem. Phys. 142, 114116 (2015)] for calculating interaction energies of molecular dimers with an F12 correction and generalize the method to enable the determination of interaction energies of general molecular clusters. The SNOOP, uncorrected (UC), and counterpoise (CP) schemes with/without an F12 correction are compared for the S22 test set of Jurečka et al. [Phys. Chem. Chem. Phys. 8, 1985 (2006)]—which consists of 22 molecular dimers of biological importance—and for water and methane molecular clusters. The calculations have been performed using the Resolution of the Identity second-order Møller-Plesset perturbation theory method. We conclude from the results that the SNOOP scheme generally yields interaction energies closer to the complete basis set limit value than the UC and CP approaches, regardless of whether the F12 correction is applied or not. Specifically, using the SNOOP scheme with an F12 correction yields the computationally most efficient way of achieving accurate results at low basis set levels. These conclusions hold both for molecular dimers and more general molecular clusters.

  19. Correlation of isocurvature perturbation and non-Gaussianity

    NASA Astrophysics Data System (ADS)

    Gong, Jinn-Ouk; Leung, Godfrey

    2015-12-01

    We explore the correlations between primordial non-Gaussianity and isocurvature perturbation. We sketch the generic relation between the bispectrum of the curvature perturbation and the cross-correlation power spectrum in the presence of explicit couplings between the inflaton and another light field which gives rise to isocurvature perturbation. Using a concrete model of a Peccei-Quinn type field with generic gravitational couplings, we illustrate explicitly how the primordial bispectrum correlates with the cross-correlation power spectrum. Assuming the resulting fNL ~ Script O(1), we find that the form of the correlation depends mostly upon the inflation model but only weakly on the axion parameters, even though fNL itself does depend heavily on the axion parameters.

  20. Spatially explicit models for inference about density in unmarked or partially marked populations

    USGS Publications Warehouse

    Chandler, Richard B.; Royle, J. Andrew

    2013-01-01

    Recently developed spatial capture–recapture (SCR) models represent a major advance over traditional capture–recapture (CR) models because they yield explicit estimates of animal density instead of population size within an unknown area. Furthermore, unlike nonspatial CR methods, SCR models account for heterogeneity in capture probability arising from the juxtaposition of animal activity centers and sample locations. Although the utility of SCR methods is gaining recognition, the requirement that all individuals can be uniquely identified excludes their use in many contexts. In this paper, we develop models for situations in which individual recognition is not possible, thereby allowing SCR concepts to be applied in studies of unmarked or partially marked populations. The data required for our model are spatially referenced counts made on one or more sample occasions at a collection of closely spaced sample units such that individuals can be encountered at multiple locations. Our approach includes a spatial point process for the animal activity centers and uses the spatial correlation in counts as information about the number and location of the activity centers. Camera-traps, hair snares, track plates, sound recordings, and even point counts can yield spatially correlated count data, and thus our model is widely applicable. A simulation study demonstrated that while the posterior mean exhibits frequentist bias on the order of 5–10% in small samples, the posterior mode is an accurate point estimator as long as adequate spatial correlation is present. Marking a subset of the population substantially increases posterior precision and is recommended whenever possible. We applied our model to avian point count data collected on an unmarked population of the northern parula (Parula americana) and obtained a density estimate (posterior mode) of 0.38 (95% CI: 0.19–1.64) birds/ha. Our paper challenges sampling and analytical conventions in ecology by demonstrating

  1. Remote Sensing of Vegetation Nitrogen Content for Spatially Explicit Carbon and Water Cycle Estimation

    NASA Astrophysics Data System (ADS)

    Zhang, Y. L.; Miller, J. R.; Chen, J. M.

    2009-05-01

    Foliage nitrogen concentration is a determinant of photosynthetic capacity of leaves, thereby an important input to ecological models for estimating terrestrial carbon and water budgets. Recently, spectrally continuous airborne hyperspectral remote sensing imagery has proven to be useful for retrieving an important related parameter, total chlorophyll content at both leaf and canopy scales. Thus remote sensing of vegetation biochemical parameters has promising potential for improving the prediction of global carbon and water balance patterns. In this research, we explored the feasibility of estimating leaf nitrogen content using hyperspectral remote sensing data for spatially explicit estimation of carbon and water budgets. Multi-year measurements of leaf biochemical contents of seven major boreal forest species were carried out in northeastern Ontario, Canada. The variation of leaf chlorophyll and nitrogen content in response to various growth conditions, and the relationship between them,were investigated. Despite differences in plant type (deciduous and evergreen), leaf age, stand growth conditions and developmental stages, leaf nitrogen content was strongly correlated with leaf chlorophyll content on a mass basis during the active growing season (r2=0.78). With this general correlation, leaf nitrogen content was estimated from leaf chlorophyll content at an accuracy of RMSE=2.2 mg/g, equivalent to 20.5% of the average measured leaf nitrogen content. Based on this correlation and a hyperspectral remote sensing algorithm for leaf chlorophyll content retrieval, the spatial variation of leaf nitrogen content was inferred from the airborne hyperspectral remote sensing imagery acquired by Compact Airborne Spectrographic Imager (CASI). A process-based ecological model Boreal Ecosystem Productivity Simulator (BEPS) was used for estimating terrestrial carbon and water budgets. In contrast to the scenario with leaf nitrogen content assigned as a constant value without

  2. A test of the survival processing advantage in implicit and explicit memory tests.

    PubMed

    McBride, Dawn M; Thomas, Brandon J; Zimmerman, Corinne

    2013-08-01

    The present study was designed to investigate the survival processing effect (Nairne, Thompson, & Pandeirada, Journal of Experimental Psychology: Learning, Memory, and Cognition, 33, 263-273, 2007) in cued implicit and explicit memory tests. The survival effect has been well established in explicit free recall and recognition tests, but has not been evident in implicit memory tests or in cued explicit tests. In Experiment 1 of the present study, we tested implicit and explicit memory for words studied in survival, moving, or pleasantness contexts in stem completion tests. In Experiment 2, we further tested these effects in implicit and explicit category production tests. Across the two experiments, with four separate memory tasks that included a total of 525 subjects, no survival processing advantage was found, replicating the results from implicit tests reported by Tse and Altarriba (Memory & Cognition, 38, 1110-1121, 2010). Thus, although the survival effect appears to be quite robust in free recall and recognition tests, it has not been replicated in cued implicit and explicit memory tests. The similar results found for the implicit and explicit tests in the present study do not support encoding elaboration explanations of the survival processing effect. PMID:23456303

  3. Echoes in correlated neural systems

    NASA Astrophysics Data System (ADS)

    Helias, M.; Tetzlaff, T.; Diesmann, M.

    2013-02-01

    Correlations are employed in modern physics to explain microscopic and macroscopic phenomena, like the fractional quantum Hall effect and the Mott insulator state in high temperature superconductors and ultracold atoms. Simultaneously probed neurons in the intact brain reveal correlations between their activity, an important measure to study information processing in the brain that also influences the macroscopic signals of neural activity, like the electroencephalogram (EEG). Networks of spiking neurons differ from most physical systems: the interaction between elements is directed, time delayed, mediated by short pulses and each neuron receives events from thousands of neurons. Even the stationary state of the network cannot be described by equilibrium statistical mechanics. Here we develop a quantitative theory of pairwise correlations in finite-sized random networks of spiking neurons. We derive explicit analytic expressions for the population-averaged cross correlation functions. Our theory explains why the intuitive mean field description fails, how the echo of single action potentials causes an apparent lag of inhibition with respect to excitation and how the size of the network can be scaled while maintaining its dynamical state. Finally, we derive a new criterion for the emergence of collective oscillations from the spectrum of the time-evolution propagator.

  4. Explicit pre-training instruction does not improve implicit perceptual-motor sequence learning

    PubMed Central

    Sanchez, Daniel J.; Reber, Paul J.

    2012-01-01

    Memory systems theory argues for separate neural systems supporting implicit and explicit memory in the human brain. Neuropsychological studies support this dissociation, but empirical studies of cognitively healthy participants generally observe that both kinds of memory are acquired to at least some extent, even in implicit learning tasks. A key question is whether this observation reflects parallel intact memory systems or an integrated representation of memory in healthy participants. Learning of complex tasks in which both explicit instruction and practice is used depends on both kinds of memory, and how these systems interact will be an important component of the learning process. Theories that posit an integrated, or single, memory system for both types of memory predict that explicit instruction should contribute directly to strengthening task knowledge. In contrast, if the two types of memory are independent and acquired in parallel, explicit knowledge should have no direct impact and may serve in a “scaffolding” role in complex learning. Using an implicit perceptual-motor sequence learning task, the effect of explicit pre-training instruction on skill learning and performance was assessed. Explicit pre-training instruction led to robust explicit knowledge, but sequence learning did not benefit from the contribution of pre-training sequence memorization. The lack of an instruction benefit suggests that during skill learning, implicit and explicit memory operate independently. While healthy participants will generally accrue parallel implicit and explicit knowledge in complex tasks, these types of information appear to be separately represented in the human brain consistent with multiple memory systems theory. PMID:23280147

  5. Implicit and explicit memory formation: influence of gender and cultural habits.

    PubMed

    Lorenzi, I; Giunta, F; Di Stefano, M

    2006-02-01

    The study was aimed to investigate whether impending surgery, considered as a stressful life event, might interfere with memory formation like other stress and anxiety conditions do. Results do not support the hypothesis. Implicit and explicit memory performance are both unaffected by presurgery condition and seem influenced, rather, by subjects gender, education and cultural habits. Females perform generally better than males and, regardless of age and sex, higher educated individuals score higher on the explicit memory task. The habits of reading books and doing crosswords are associated to best performance on explicit and implicit memory task respectively. PMID:16425615

  6. Explicit numerical solutions of a microbial survival model under nonisothermal conditions.

    PubMed

    Zhu, Si; Chen, Guibing

    2016-03-01

    Differential equations used to describe the original and modified Geeraerd models were, respectively, simplified into an explicit equation in which the integration of the specific inactivation rate with respect to time was numerically approximated using the Simpson's rule. The explicit numerical solutions were then used to simulate microbial survival curves and fit nonisothermal survival data for identifying model parameters in Microsoft Excel. The results showed that the explicit numerical solutions provided an easy way to accurately simulate microbial survival and estimate model parameters from nonisothermal survival data using the Geeraerd models. PMID:27004117

  7. Some explicit solutions for a class of one-phase Stefan problems

    NASA Astrophysics Data System (ADS)

    Layeni, Olawanle P.; Johnson, Jesse V.

    2012-09-01

    Salva and Tarzia, [N.N. Salva, D.A. Tarzia, J. Math. Anal. Appl. 379 (2011) 240 - 244], gave explicit solutions of a similarity type for a class of free boundary problem for a semi-infinite material. In this paper, through an elementary approach and less stringent assumption on data, we obtain more general results than those given by their central result, and thereby construct explicit solutions for a wider class of Stefan problems with a type of variable heat flux boundary conditions. Further, explicit solutions of certain forced one-phase Stefan problems are given.

  8. Sexually Explicit Cell Phone Messaging Associated With Sexual Risk Among Adolescents

    PubMed Central

    Rhoades, Harmony; Winetrobe, Hailey; Sanchez, Monica; Montoya, Jorge; Plant, Aaron; Kordic, Timothy

    2012-01-01

    OBJECTIVES: Sexting (sending/receiving sexually explicit texts and images via cell phone) may be associated with sexual health consequences among adolescents. However, to date, no published data from a probability-based sample has examined associations between sexting and sexual activity. METHODS: A probability sample of 1839 students was collected alongside the 2011 Youth Risk Behavior Survey in Los Angeles high schools. Logistic regressions were used to assess the correlates of sexting behavior and associations between sexting and sexual risk-taking. RESULTS: Fifteen percent of adolescents with cell phone access reported sexting, and 54% reported knowing someone who had sent a sext. Adolescents whose peers sexted were more likely to sext themselves (odds ratio [OR] = 16.87, 95% confidence interval [CI]: 9.62–29.59). Adolescents who themselves sexted were more likely to report being sexually active (OR = 7.17, 95% CI: 5.01–10.25). Nonheterosexual students were more likely to report sexting (OR = 2.74, 95% CI: 1.86–4.04), sexual activity (OR = 1.52, 95% CI: 1.07–2.15), and unprotected sex at last sexual encounter (OR = 1.84, 95% CI: 1.17–2.89). CONCLUSIONS: Sexting, rather than functioning as an alternative to “real world” sexual risk behavior, appears to be part of a cluster of risky sexual behaviors among adolescents. We recommend that clinicians discuss sexting as an adolescent-friendly way of engaging patients in conversations about sexual activity, prevention of sexually transmitted infections, and unwanted pregnancy. We further recommend that discussion about sexting and its associated risk behavior be included in school-based sexual health curricula. PMID:22987882

  9. Anthropogenic Aerosol Effects on Sea Surface Temperatures: Mixed-Layer Ocean Experiments with Explicit Aerosol Representation

    NASA Astrophysics Data System (ADS)

    Dallafior, Tanja; Folini, Doris; Wild, Martin; Knutti, Reto

    2014-05-01

    Anthropogenic aerosols affect the Earth's radiative balance both through direct and indirect effects. These effects can lead to a reduction of the incoming solar radiation at the surface, i.e. dimming, which may lead to a change in sea surface temperatures (SST) or SST pattern. This, in turn, may affect precipitation patterns. The goal of the present work is to achieve an estimate of the equilibrium SST changes under anthropogenic aerosol forcing since industrialisation. We show preliminary results from mixed-layer ocean (MLO) experiments with explicit aerosol representation performed with ECHAM6-HAM. The (fixed) MLO heat flux into the deep ocean was derived from atmosphere only runs with fixed climatological SSTs (1961-1990 average) and present day (year 2000) aerosols and GHG burdens. Some experiments we repeated with an alternative MLO deep ocean heat flux (based on pre-industrial conditions) to test the robustness of our results with regard to this boundary condition. The maximum surface temperature responses towards anthropogenic aerosol and GHG forcing (separately and combined) were derived on a global and regional scale. The same set of experiments was performed with aerosol and GHG forcings representative of different decades over the past one and a half centuries. This allows to assess how SST patterns at equilibrium changed with changing aerosol (and GHG) forcing. Correlating SST responses with the change in downward clear-sky and all-sky shortwave radiation provides a first estimate of the response to anthropogenic aerosols. Our results show a clear contrast in hemispheric surface temperature response, as expected from the inter-hemispheric asymmetry of aerosol forcing The presented work is part of a project aiming at quantifying the effect of anthropogenic aerosol forcing on SSTs and the consequences for global precipitation patterns. Results from this study will serve as a starting point for further experiments involving a dynamic ocean model, which

  10. Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob’s ladder

    SciTech Connect

    Silva, Piotr de Corminboeuf, Clémence

    2015-09-21

    We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional, which depends explicitly on density through the density overlap regions indicator [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10, 3745 (2014)]. The functional does not depend on either the kinetic energy density or the density Laplacian; therefore, it opens a new class of meta-GGA functionals. By construction, our meta-GGA yields exact exchange and correlation energy for the hydrogen atom and recovers the second order gradient expansion for exchange in the slowly varying limit. We show that for molecular systems, overall performance is better than non-empirical GGAs. For atomization energies, performance is on par with revTPSS, without any dependence on Kohn-Sham orbitals.

  11. Hybrid, explicit-implicit, finite-volume schemes on unstructured grids for unsteady compressible flows

    NASA Astrophysics Data System (ADS)

    Timofeev, Evgeny; Norouzi, Farhang

    2016-06-01

    The motivation for using hybrid, explicit-implicit, schemes rather than fully implicit or explicit methods for some unsteady high-speed compressible flows with shocks is firstly discussed. A number of such schemes proposed in the past are briefly overviewed. A recently proposed hybridization approach is then introduced and used for the development of a hybrid, explicit-implicit, TVD (Total Variation Diminishing) scheme of the second order in space and time on smooth solutions in both, explicit and implicit, modes for the linear advection equation. Further generalizations of this finite-volume method for the Burgers, Euler and Navier-Stokes equations discretized on unstructured grids are mentioned in the concluding remarks.

  12. Implicit motives, explicit traits, and task and contextual performance at work.

    PubMed

    Lang, Jonas W B; Zettler, Ingo; Ewen, Christian; Hülsheger, Ute R

    2012-11-01

    Personality psychologists have long argued that explicit traits (as measured by questionnaires) channel the expression of implicit motives (as measured by coding imaginative verbal behavior) such that both interact in the prediction of relevant life outcome variables. In the present research, we apply these ideas in the context of industrial and organizational psychology and propose that 2 explicit traits work as channels for the expression of 3 core implicit motives in task and contextual job performance (extraversion for implicit affiliation and implicit power; explicit achievement for implicit achievement). As a test of these theoretical ideas, we report a study in which employees (N = 241) filled out a questionnaire booklet and worked on an improved modern implicit motive measure, the operant motive test. Their supervisors rated their task and contextual performance. Results support 4 of the 6 theoretical predictions and show that interactions between implicit motives and explicit traits increase the explained criterion variance in both task and contextual performance. PMID:22867444

  13. Exploring the factor structure of implicit and explicit cognitions associated with depression.

    PubMed

    Phillips, Wendy J; Hine, Donald W

    2013-08-01

    Dual-process models of cognitive vulnerability to depression propose that implicit (automatic) and explicit (effortful) processes are involved in depression. The current study investigated the underlying structure of four implicit and four explicit cognitive biases associated with depression in an undergraduate sample (N = 355). An exploratory principal-axis factor analysis of implicit and explicit measures of self-esteem, dysfunctional beliefs, and memory for positive and negative stimuli produced a three-factor solution that was inconsistent with the dual process (two factor) account. Subsequent confirmatory factor analyses of biases exhibited by a hold-out sample also failed to support the hypothesized dual-process model and supported a three-factor solution. Overall, the results indicate that the latent structure of measures investigated in this study is not characterized by a clear differentiation between implicit and explicit cognition and that alternative models and measurement strategies should be investigated. PMID:22357697

  14. A longitudinal study of implicit and explicit memory in old persons.

    PubMed

    Fleischman, Debra A; Wilson, Robert S; Gabrieli, John D E; Bienias, Julia L; Bennett, David A

    2004-12-01

    Decline in explicit memory with advancing age is a common finding, but it is unclear whether implicit memory (repetition priming) declines or remains stable. Meta-analyses of studies that examined differences between extreme groups (young-old), typically at a single point in time and on a single test, suggest that a mild reduction in priming occurs with advancing age. The authors examined explicit memory and priming, on multiple tests over 4 annual data-collection waves, in a large group of older persons without dementia at baseline. Explicit memory declined significantly, but priming remained stable. Findings indicate that explicit memory and priming are dissociable on the basis of age-related change and that mildly reduced priming is not an inevitable consequence of growing older. PMID:15584787

  15. Implicit and explicit social mentalizing: dual processes driven by a shared neural network

    PubMed Central

    Van Overwalle, Frank; Vandekerckhove, Marie

    2013-01-01

    Recent social neuroscientific evidence indicates that implicit and explicit inferences on the mind of another person (i.e., intentions, attributions or traits), are subserved by a shared mentalizing network. Under both implicit and explicit instructions, ERP studies reveal that early inferences occur at about the same time, and fMRI studies demonstrate an overlap in core mentalizing areas, including the temporo-parietal junction (TPJ) and the medial prefrontal cortex (mPFC). These results suggest a rapid shared implicit intuition followed by a slower explicit verification processes (as revealed by additional brain activation during explicit vs. implicit inferences). These data provide support for a default-adjustment dual-process framework of social mentalizing. PMID:24062663

  16. A comparison of iterative explicit guidance algorithms for space launch vehicles

    NASA Astrophysics Data System (ADS)

    Song, Eun-Jung; Cho, Sangbum; Roh, Woong-Rae

    2015-01-01

    This paper analyzes and compares the performance of two prominent explicit guidance algorithms: the iterative guidance mode and the powered explicit guidance. We performed a series of numerical simulations of a space launch vehicle model for both nominal and off-nominal conditions. One of our findings is that if we take into account the originally ignored higher-order terms from the guidance parameters of the iterative guidance mode for a long-range flight, the guidance performance can be enhanced to a level comparable to that of the powered explicit guidance. These higher-order terms can be included by employing an iterative predictor-corrector method like the powered explicit guidance. Also we proposed a remedy of preventing relatively earlier divergence of the guidance commands with the predictor-corrector iteration than that of the linear differential corrector approach by making a better initial guess.

  17. [Explicit and implicit attitudes toward standard-Japanese and Osaka-dialect language use].

    PubMed

    Watanabe, Takumi; Karasawa, Kaori

    2013-04-01

    This article examines the effects of language use on explicit and implicit attitudes. We employed the matched-guise technique to measure participants' impressions of standard-Japanese and Osaka-dialect speakers. Implicit attitudes were assessed by the Implicit Association Test (IAT). The Osaka-dialect speaker was evaluated as warmer than the standard-Japanese speaker, suggesting that explicit attitudes toward the Osaka dialect have changed positively. On the other hand, the results for the impression of intelligence were consistent with the previous literature that the standard-Japanese speaker was seen as more intelligent than the Osaka-dialect speaker. Compared with explicit attitudes, the analyses of implicit attitudes revealed that participants showed a consistent implicit bias favoring standard-Japanese language use. The changing processes and relationships of explicit and implicit attitudes were discussed. PMID:23705230

  18. Implicit and Explicit Stigma of Mental Illness: Attitudes in an Evidence-Based Practice

    PubMed Central

    Stull, Laura G.; McGrew, John H.; Salyers, Michelle P.; Ashburn-Nardo, Leslie

    2014-01-01

    The extent to which explicit and implicit stigma are endorsed by mental health practitioners utilizing evidence-based practices is unknown. The purposes of the current study were to 1) examine implicit and explicit biases among Assertive Community Treatment (ACT) staff and 2) explore the extent to which biases predicted the use of treatment control mechanisms. Participants were 154 ACT staff from nine states. Overall, participants exhibited positive explicit and implicit attitudes towards people with mental illness. When modeled using latent factors, greater implicit, but not explicit, bias significantly predicted greater endorsement of restrictive or controlling clinical interventions. Thus, despite overall positive attitudes toward those with mental illness for the sample as a whole, individual differences in provider stigma were related to clinical care. Mental health professionals, and specifically ACT clinicians, should be educated on types of bias and ways in which biases influence clinical interventions. PMID:24284643

  19. Explicit synchronisation of heterogeneous dynamics networks via three-layer communication framework

    NASA Astrophysics Data System (ADS)

    Wang, Bohui; Wang, Jingcheng; Zhang, Langwen; Zhang, Bin

    2016-06-01

    This paper addresses the explicit synchronisation of heterogeneous dynamics networks via three-layer communication framework. The main contribution is to propose an explicit synchronisation algorithm, in which the synchronisation errors of all the agents are decoupled. By constructing a three-layer node model, the proposed algorithm removes the assumptions that the topology is fixed and the synchronisation process is coupled. By introducing appropriate assumptions, the algorithm leads to a class of explicit synchronisation protocols based on the states of agents in different layers. It is proved in the sense of Lyapunov that, if the dwell time is larger than a threshold, the explicit synchronisation can be achieved for closed-loop heterogeneous dynamics networks under switching topologies. The results are further extended to the cases in which the switching topologies are only frequently but not always connected. Simulation results are presented with four single-link manipulators to verify the theoretical analysis.

  20. The influence of vertical motor responses on explicit and incidental processing of power words.

    PubMed

    Jiang, Tianjiao; Sun, Lining; Zhu, Lei

    2015-07-01

    There is increasing evidence demonstrating that power judgment is affected by vertical information. Such interaction between vertical space and power (i.e., response facilitation under space-power congruent conditions) is generally elicited in paradigms that require participants to explicitly evaluate the power of the presented words. The current research explored the possibility that explicit evaluative processing is not a prerequisite for the emergence of this effect. Here we compared the influence of vertical information on a standard explicit power evaluation task with influence on a task that linked power with stimuli in a more incidental manner, requiring participants to report whether the words represented people or animals or the font of the words. The results revealed that although the effect is more modest, the interaction between responses and power is also evident in an incidental task. Furthermore, we also found that explicit semantic processing is a prerequisite to ensure such an effect. PMID:25840358