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Sample records for all-electron explicitly correlated

  1. Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians

    NASA Astrophysics Data System (ADS)

    Stanke, Monika; Palikot, Ewa; KÈ©dziera, Dariusz; Adamowicz, Ludwik

    2016-12-01

    An algorithm for calculating the first-order electronic orbit-orbit magnetic interaction correction for an electronic wave function expanded in terms of all-electron explicitly correlated molecular Gaussian (ECG) functions with shifted centers is derived and implemented. The algorithm is tested in calculations concerning the H2 molecule. It is also applied in calculations for LiH and H3+ molecular systems. The implementation completes our work on the leading relativistic correction for ECGs and paves the way for very accurate ECG calculations of ground and excited potential energy surfaces (PESs) of small molecules with two and more nuclei and two and more electrons, such as HeH-, H3+, HeH2, and LiH2+. The PESs will be used to determine rovibrational spectra of the systems.

  2. Algorithms for calculating the leading quantum electrodynamics P(1/r 3) correction with all-electron molecular explicitly correlated Gaussians

    NASA Astrophysics Data System (ADS)

    Stanke, Monika; Jurkowski, Jacek; Adamowicz, Ludwik

    2017-03-01

    Algorithms for calculating the quantum electrodynamics Araki–Sucher correction for n-electron explicitly correlated molecular Gaussian functions with shifted centers are derived and implemented. The algorithms are tested in calculations concerning the H2 molecule and applied in ground-state calculations of LiH and {{{H}}}3+ molecules. The implementation will significantly increase the accuracy of the calculations of potential energy surfaces of small diatomic and triatomic molecules and their rovibrational spectra.

  3. 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

    2014-05-07

    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.

  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

    SciTech Connect

    Sharkey, Keeper L.; Adamowicz, Ludwik

    2014-05-07

    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 {sup 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.

  5. Accurate all-electron correlation energies for the closed-shell atoms from Ar to Rn and their relationship to the corresponding MP2 correlation energies.

    PubMed

    McCarthy, Shane P; Thakkar, Ajit J

    2011-01-28

    All-electron correlation energies E(c) are not very well-known for atoms with more than 18 electrons. Hence, coupled-cluster calculations in carefully designed basis sets are combined with fully converged second-order Møller-Plesset perturbation theory (MP2) computations to obtain fairly accurate, nonrelativistic E(c) values for the 12 closed-shell atoms from Ar to Rn. These energies will be useful for the evaluation and parameterization of density functionals. The results show that MP2 overestimates ∣E(c)∣ for heavy atoms. Spin-component scaling of the MP2 correlation energy is used to provide a simple explanation for this overestimation.

  6. Perspective: Explicitly correlated electronic structure theory for complex systems

    NASA Astrophysics Data System (ADS)

    Grüneis, Andreas; Hirata, So; Ohnishi, Yu-ya; Ten-no, Seiichiro

    2017-02-01

    The explicitly correlated approach is one of the most important breakthroughs in ab initio electronic structure theory, providing arguably the most compact, accurate, and efficient ansatz for describing the correlated motion of electrons. Since Hylleraas first used an explicitly correlated wave function for the He atom in 1929, numerous attempts have been made to tackle the significant challenges involved in constructing practical explicitly correlated methods that are applicable to larger systems. These include identifying suitable mathematical forms of a correlated wave function and an efficient evaluation of many-electron integrals. R12 theory, which employs the resolution of the identity approximation, emerged in 1985, followed by the introduction of novel correlation factors and wave function ansätze, leading to the establishment of F12 theory in the 2000s. Rapid progress in recent years has significantly extended the application range of explicitly correlated theory, offering the potential of an accurate wave-function treatment of complex systems such as photosystems and semiconductors. This perspective surveys explicitly correlated electronic structure theory, with an emphasis on recent stochastic and deterministic approaches that hold significant promise for applications to large and complex systems including solids.

  7. Accurate thermochemistry from explicitly correlated distinguishable cluster approximation.

    PubMed

    Kats, Daniel; Kreplin, David; Werner, Hans-Joachim; Manby, Frederick R

    2015-02-14

    An explicitly correlated version of the distinguishable-cluster approximation is presented and extensively benchmarked. It is shown that the usual F12-type explicitly correlated approaches are applicable to distinguishable-cluster theory with single and double excitations, and the results show a significant improvement compared to coupled-cluster theory with singles and doubles for closed and open-shell systems. The resulting method can be applied in a black-box manner to systems with single- and multireference character. Most noticeably, optimized geometries are of coupled-cluster singles and doubles with perturbative triples quality or even better.

  8. 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.

  9. 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).

  10. 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.

  11. 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.

  12. Explicitly Correlated Methods within the ccCA Methodology.

    PubMed

    Mahler, Andrew; Wilson, Angela K

    2013-03-12

    The prediction of energetic properties within "chemical accuracy" (1 kcal mol(-1) from well-established experiment) can be a major challenge in computational quantum chemistry due to the computational requirements (computer time, memory, and disk space) needed to achieve this level of accuracy. Methodologies such as coupled cluster with single, double, and perturbative triple excitations (CCSD(T)) combined with very large basis sets are often required to reach this level of accuracy. Unfortunately, such calculations quickly become cost prohibitive as system size increases. Our group has developed an ab initio composite method, the correlation consistent Composite Approach (ccCA), which enables such accuracy to be possible, on average, but at reduced computational cost as compared with CCSD(T) in combination with a large basis set. While ccCA has proven quite useful, computational bottlenecks still occur. In this study, the means to reduce the computational cost of ccCA without compromising accuracy by utilizing explicitly correlated methods within ccCA have been considered, and an alternative formulation is described.

  13. Explicitly correlated composite thermochemistry of transition metal species.

    PubMed

    Bross, David H; Hill, J Grant; Werner, H-J; Peterson, Kirk A

    2013-09-07

    Atomization energies were calculated using explicitly correlated coupled cluster methods with correlation consistent basis sets for a series of 19 small molecules containing 3d transition metal atoms. The atomization energies were calculated using a modified Feller-Peterson-Dixon approach in which CCSD(T) complete basis set (CBS) limits were obtained using extrapolations of aVTZ∕aVQZ CCSD(T)-F12b correlation energies, and then a series of additive contributions for relativity, core correlation, higher order correlation, and zero-point vibrations were included. The frozen-core CBS limits calculated with F12 methods closely matched the more computational expensive conventional awCVQZ∕awCV5Z CBS extrapolations, with a mean unsigned deviation of just 0.1 kcal∕mol. In particular, the CCSD(T∗)-F12b∕aVDZ and aVTZ atomization energies were more accurate on average than the conventional CCSD(T)∕aVQZ and aV5Z results, respectively. In several cases the effects of higher order correlation beyond CCSD(T), as judged by CCSDT and CCSDT(Q)Λ calculations, were greater than 1 kcal∕mol, reaching 4.5 kcal∕mol for CrO3. For the 16 molecules of this study with experimental uncertainties of ∼3.5 kcal∕mol or less, the final composite heats of formation have a mean unsigned deviation (MUD) from experiment of just 1.3 kcal∕mol, which is slightly smaller than the average of the experimental uncertainties, 1.8 kcal∕mol. The root mean square deviation (RMS) is only slightly larger at 1.7 kcal∕mol. Without the contributions due to higher order correlation effects, the MUD and RMS rise to 2.1 and 2.8 kcal∕mol, respectively. To facilitate the F12 calculations, new (aug-)cc-pVnZ∕MP2Fit (n = Q, 5) and (aug-)cc-pwCVTZ∕MP2Fit auxiliary basis sets were also developed for the transition metal atoms.

  14. Explicitly correlated composite thermochemistry of transition metal species

    NASA Astrophysics Data System (ADS)

    Bross, David H.; Hill, J. Grant; Werner, H.-J.; Peterson, Kirk A.

    2013-09-01

    Atomization energies were calculated using explicitly correlated coupled cluster methods with correlation consistent basis sets for a series of 19 small molecules containing 3d transition metal atoms. The atomization energies were calculated using a modified Feller-Peterson-Dixon approach in which CCSD(T) complete basis set (CBS) limits were obtained using extrapolations of aVTZ/aVQZ CCSD(T)-F12b correlation energies, and then a series of additive contributions for relativity, core correlation, higher order correlation, and zero-point vibrations were included. The frozen-core CBS limits calculated with F12 methods closely matched the more computational expensive conventional awCVQZ/awCV5Z CBS extrapolations, with a mean unsigned deviation of just 0.1 kcal/mol. In particular, the CCSD(T*)-F12b/aVDZ and aVTZ atomization energies were more accurate on average than the conventional CCSD(T)/aVQZ and aV5Z results, respectively. In several cases the effects of higher order correlation beyond CCSD(T), as judged by CCSDT and CCSDT(Q)Λ calculations, were greater than 1 kcal/mol, reaching 4.5 kcal/mol for CrO3. For the 16 molecules of this study with experimental uncertainties of ˜3.5 kcal/mol or less, the final composite heats of formation have a mean unsigned deviation (MUD) from experiment of just 1.3 kcal/mol, which is slightly smaller than the average of the experimental uncertainties, 1.8 kcal/mol. The root mean square deviation (RMS) is only slightly larger at 1.7 kcal/mol. Without the contributions due to higher order correlation effects, the MUD and RMS rise to 2.1 and 2.8 kcal/mol, respectively. To facilitate the F12 calculations, new (aug-)cc-pVnZ/MP2Fit (n = Q, 5) and (aug-)cc-pwCVTZ/MP2Fit auxiliary basis sets were also developed for the transition metal atoms.

  15. Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: applications to positronic molecular systems.

    PubMed

    Sirjoosingh, Andrew; Pak, Michael V; Swalina, Chet; Hammes-Schiffer, Sharon

    2013-07-21

    In the application of the nuclear-electronic orbital (NEO) method to positronic systems, all electrons and the positron are treated quantum mechanically on the same level. Explicit electron-positron correlation can be included using Gaussian-type geminal functions within the variational self-consistent-field procedure. In this paper, we apply the recently developed reduced explicitly correlated Hartree-Fock (RXCHF) approach to positronic molecular systems. In the application of RXCHF to positronic systems, only a single electronic orbital is explicitly correlated to the positronic orbital. We apply NEO-RXCHF to three systems: positron-lithium, lithium positride, and positron-lithium hydride. For all three of these systems, the RXCHF approach provides accurate two-photon annihilation rates, average contact densities, electronic and positronic single-particle densities, and electron-positron contact densities. Moreover, the RXCHF approach is significantly more accurate than the original XCHF approach, in which all electronic orbitals are explicitly correlated to the positronic orbital in the same manner, because the RXCHF wavefunction is optimized to produce a highly accurate description of the short-ranged electron-positron interaction that dictates the annihilation rates and other local properties. Furthermore, RXCHF methods that neglect or approximate the electronic exchange interactions between the geminal-coupled electronic orbital and the regular electronic orbitals lead to virtually identical annihilation rates and densities as the fully antisymmetric RXCHF method but offer substantial advantages in computational tractability. Thus, NEO-RXCHF is a promising, computationally practical approach for studying larger positron-containing systems.

  16. 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}.

  17. 4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra

    NASA Astrophysics Data System (ADS)

    Amador, Davi H. T.; de Oliveira, Heibbe C. B.; Sambrano, Julio R.; Gargano, Ricardo; de Macedo, Luiz Guilherme M.

    2016-10-01

    A prolapse-free basis set for Eka-Actinium (E121, Z = 121), numerical atomic calculations on E121, spectroscopic constants and accurate analytical form for the potential energy curve of diatomic E121F obtained at 4-component all-electron CCSD(T) level including Gaunt interaction are presented. The results show a strong and polarized bond (≈181 kcal/mol in strength) between E121 and F, the outermost frontier molecular orbitals from E121F should be fairly similar to the ones from AcF and there is no evidence of break of periodic trends. Moreover, the Gaunt interaction, although small, is expected to influence considerably the overall rovibrational spectra.

  18. Explicitly-correlated coupled cluster method for long-range dispersion coefficients

    NASA Astrophysics Data System (ADS)

    Bokhan, Denis; Trubnikov, Dmitrii N.; Perera, Ajith; Bartlett, Rodney J.

    2017-03-01

    A method of calculation of long-range dispersion C6 coefficients with wavefunctions, corresponding to linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] model, has been developed. Designed approach uses CCSD(F12) wave functions for the calculation of dynamic polarizabilities at complex frequencies with further utilization of Casimir-Polder formula. As a part of the algorithm, the explicitly-correlated version of the coupled-perturbed CCSD equations for the case of complex frequencies has also been implemented. Numerical tests, conducted for the set of molecules show good agreement between dispersion coefficients, calculated with developed explicitly-correlated method and corresponding complete basis set results in regular CCSD already at triple- ζ level.

  19. Local explicitly correlated second-order Møller-Plesset perturbation theory with pair natural orbitals.

    PubMed

    Tew, David P; Helmich, Benjamin; Hättig, Christof

    2011-08-21

    We explore using a pair natural orbital analysis of approximate first-order pair functions as means to truncate the space of both virtual and complementary auxiliary orbitals in the context of explicitly correlated F12 methods using localised occupied orbitals. We demonstrate that this offers an attractive procedure and that only 10-40 virtual orbitals per significant pair are required to obtain second-order valence correlation energies to within 1-2% of the basis set limit. Moreover, for this level of virtual truncation, only 10-40 complementary auxiliary orbitals per pair are required for an accurate resolution of the identity in the computation of the three- and four-electron integrals that arise in explicitly correlated methods.

  20. {sup 1}D states of the beryllium atom: Quantum mechanical nonrelativistic calculations employing explicitly correlated Gaussian functions

    SciTech Connect

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

    2011-10-15

    Very accurate finite-nuclear-mass variational nonrelativistic calculations are performed for the lowest five {sup 1}D states (1s{sup 2} 2p{sup 2}, 1s{sup 2} 2s{sup 1} 3d{sup 1}, 1s{sup 2} 2s{sup 1} 4d{sup 1}, 1s{sup 2} 2s{sup 1} 5d{sup 1}, and 1s{sup 2} 2s{sup 1} 6d{sup 1}) of the beryllium atom ({sup 9}Be). The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions. The exponential parameters of the Gaussians are optimized using the variational method with the aid of the analytical energy gradient determined with respect to those parameters. The calculations exemplify the level of accuracy that is now possible with Gaussians in describing bound states of a four-electron system where some of the electrons are excited into higher angular states.

  1. Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals.

    PubMed

    Krause, Christine; Werner, Hans-Joachim

    2012-06-07

    Explicitly correlated local coupled-cluster (LCCSD-F12) methods with pair natural orbitals (PNOs), orbital specific virtual orbitals (OSVs), and projected atomic orbitals (PAOs) are compared. In all cases pair-specific virtual subspaces (domains) are used, and the convergence of the correlation energy as a function of the domain sizes is studied. Furthermore, the performance of the methods for reaction energies of 52 reactions involving 58 small and medium sized molecules is investigated. It is demonstrated that for all choices of virtual orbitals much smaller domains are needed in the explicitly correlated methods than without the explicitly correlated terms, since the latter correct a large part of the domain error, as found previously. For PNO-LCCSD-F12 with VTZ-F12 basis sets on the average only 20 PNOs per pair are needed to obtain reaction energies with a root mean square deviation of less than 1 kJ mol(-1) from complete basis set estimates. With OSVs or PAOs at least 4 times larger domains are needed for the same accuracy. A new hybrid method that combines the advantages of the OSV and PNO methods is proposed and tested. While in the current work the different local methods are only simulated using a conventional CCSD program, the implications for low-order scaling local implementations of the various methods are discussed.

  2. Excited states of boron isoelectronic series from explicitly correlated wave functions.

    PubMed

    Gálvez, F J; Buendía, E; Sarsa, A

    2005-04-15

    The ground state and some low-lying excited states arising from the 1s2 2s2p2 configuration of the boron isoelectronic series are studied starting from explicitly correlated multideterminant wave functions. One- and two-body densities in position space have been calculated and different expectation values such as , , , , , and , where r, r12, and R stand for the electron-nucleus, interelectronic, and two electron center of mass coordinates, respectively, have been obtained. The energetic ordering of the excited states and the fulfillment of the Hund's rules is analyzed systematically along the isoelectronic series in terms of the electron-electron and electron-nucleus potential energies. The effects of electronic correlations have been systematically studied by comparing the correlated results with the corresponding noncorrelated ones. All the calculations have been done by using the variational Monte Carlo method.

  3. Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions.

    PubMed

    Sirianni, Dominic A; Burns, Lori A; Sherrill, C David

    2017-01-10

    The reliability of explicitly correlated methods for providing benchmark-quality noncovalent interaction energies was tested at various levels of theory and compared to estimates of the complete basis set (CBS) limit. For all systems of the A24 test set, computations were performed using both aug-cc-pVXZ (aXZ; X = D, T, Q, 5) basis sets and specialized cc-pVXZ-F12 (XZ-F12; X = D, T, Q, 5) basis sets paired with explicitly correlated coupled cluster singles and doubles [CCSD-F12n (n = a, b, c)] with triple excitations treated by the canonical perturbative method and scaled to compensate for their lack of explicit correlation [(T**)]. Results show that aXZ basis sets produce smaller errors versus the CBS limit than XZ-F12 basis sets. The F12b ansatz results in the lowest average errors for aTZ and larger basis sets, while F12a is best for double-ζ basis sets. When using aXZ basis sets (X ≥ 3), convergence is achieved from above for F12b and F12c ansatzë and from below for F12a. The CCSD(T**)-F12b/aXZ approach converges quicker with respect to basis than any other combination, although the performance of CCSD(T**)-F12c/aXZ is very similar. Both CCSD(T**)-F12b/aTZ and focal point schemes employing density-fitted, frozen natural orbital [DF-FNO] CCSD(T)/aTZ exhibit similar accuracy and computational cost, and both are much more computationally efficient than large-basis conventional CCSD(T) computations of similar accuracy.

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

    PubMed

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

    2013-02-14

    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)]. 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.

  5. Neural correlates of decision making with explicit information about probabilities and incentives in elderly healthy subjects.

    PubMed

    Labudda, Kirsten; Woermann, Friedrich G; Mertens, Markus; Pohlmann-Eden, Bernd; Markowitsch, Hans J; Brand, Matthias

    2008-06-01

    Recent functional neuroimaging and lesion studies demonstrate the involvement of the orbitofrontal/ventromedial prefrontal cortex as a key structure in decision making processes. This region seems to be particularly crucial when contingencies between options and consequences are unknown but have to be learned by the use of feedback following previous decisions (decision making under ambiguity). However, little is known about the neural correlates of decision making under risk conditions in which information about probabilities and potential outcomes is given. In the present study, we used functional magnetic resonance imaging to measure blood-oxygenation-level-dependent (BOLD) responses in 12 subjects during a decision making task. This task provided explicit information about probabilities and associated potential incentives. The responses were compared to BOLD signals in a control condition without information about incentives. In contrast to previous decision making studies, we completely removed the outcome phase following a decision to exclude the potential influence of feedback previously received on current decisions. The results indicate that the integration of information about probabilities and incentives leads to activations within the dorsolateral prefrontal cortex, the posterior parietal lobe, the anterior cingulate and the right lingual gyrus. We assume that this pattern of activation is due to the involvement of executive functions, conflict detection mechanisms and arithmetic operations during the deliberation phase of decisional processes that are based on explicit information.

  6. Density fitting for three-electron integrals in explicitly correlated electronic structure theory

    SciTech Connect

    Womack, James C.; Manby, Frederick R.

    2014-01-28

    The principal challenge in using explicitly correlated wavefunctions for molecules is the evaluation of nonfactorizable integrals over the coordinates of three or more electrons. Immense progress was made in tackling this problem through the introduction of a single-particle resolution of the identity. Decompositions of sufficient accuracy can be achieved, but only with large auxiliary basis sets. Density fitting is an alternative integral approximation scheme, which has proven to be very reliable for two-electron integrals. Here, we extend density fitting to the treatment of all three-electron integrals that appear at the MP2-F12/3*A level of theory. We demonstrate that the convergence of energies with respect to auxiliary basis size is much more rapid with density fitting than with the traditional resolution-of-the-identity approach.

  7. Auxiliary Basis Sets for Density Fitting in Explicitly Correlated Calculations: The Atoms H-Ar.

    PubMed

    Kritikou, Stella; Hill, J Grant

    2015-11-10

    Auxiliary basis sets specifically matched to the correlation consistent cc-pVnZ-F12 and cc-pCVnZ-F12 orbital basis sets for the elements H-Ar have been optimized at the density-fitted second-order Møller-Plesset perturbation theory level of theory for use in explicitly correlated (F12) methods, which utilize density fitting for the evaluation of two-electron integrals. Calculations of the correlation energy for a test set of small to medium sized molecules indicate that the density fitting error when using these auxiliary sets is 2 to 3 orders of magnitude smaller than the F12 orbital basis set incompleteness error. The error introduced by the use of these fitting sets within the resolution-of-the-identity approximation of the many-electron integrals arising in F12 theory has also been assessed and is demonstrated to be negligible and well-controlled. General guidelines are proposed for the optimization of density fitting auxiliary basis sets for use with F12 methods for other elements.

  8. 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.

  9. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2014-06-01

    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.

  11. Fuselage Versus Subcomponent Panel Response Correlation Based on ABAQUS Explicit Progressive Damage Analysis Tools

    NASA Technical Reports Server (NTRS)

    Gould, Kevin E.; Satyanarayana, Arunkumar; Bogert, Philip B.

    2016-01-01

    Analysis performed in this study substantiates the need for high fidelity vehicle level progressive damage analyses (PDA) structural models for use in the verification and validation of proposed sub-scale structural models and to support required full-scale vehicle level testing. PDA results are presented that capture and correlate the responses of sub-scale 3-stringer and 7-stringer panel models and an idealized 8-ft diameter fuselage model, which provides a vehicle level environment for the 7-stringer sub-scale panel model. Two unique skin-stringer attachment assumptions are considered and correlated in the models analyzed: the TIE constraint interface versus the cohesive element (COH3D8) interface. Evaluating different interfaces allows for assessing a range of predicted damage modes, including delamination and crack propagation responses. Damage models considered in this study are the ABAQUS built-in Hashin procedure and the COmplete STress Reduction (COSTR) damage procedure implemented through a VUMAT user subroutine using the ABAQUS/Explicit code.

  12. H2SOLV: Fortran solver for diatomic molecules in explicitly correlated exponential basis

    NASA Astrophysics Data System (ADS)

    Pachucki, K.; Zientkiewicz, M.; Yerokhin, V. A.

    2016-11-01

    We present the Fortran package H2SOLV for an efficient computation of the nonrelativistic energy levels and the wave functions of diatomic two-electron molecules within the Born-Oppenheimer approximation. The wave function is obtained as a linear combination of the explicitly correlated exponential (Kołos-Wolniewicz) functions. The computations of H2SOLV are performed within the arbitrary-precision arithmetics, where the number of working digits can be adjusted by the user. The key part of H2SOLV is the implementation of the algorithm of an efficient computation of the two-center two-electron integrals for arbitrary values of internuclear distances developed by one of us (Pachucki, 2013). This have been one of the long-standing problems of quantum chemistry. The code is parallelized, suitable for large-scale computations limited only by the computer resources available and can produce highly accurate results. As an example, we report several benchmark results obtained with H2SOLV, including the energy value accurate to 18 decimal digits.

  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. Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple

    NASA Astrophysics Data System (ADS)

    Pavošević, Fabijan; Neese, Frank; Valeev, Edward F.

    2014-08-01

    We present a production implementation of reduced-scaling explicitly correlated (F12) coupled-cluster singles and doubles (CCSD) method based on pair-natural orbitals (PNOs). A key feature is the reformulation of the explicitly correlated terms using geminal-spanning orbitals that greatly reduce the truncation errors of the F12 contribution. For the standard S66 benchmark of weak intermolecular interactions, the cc-pVDZ-F12 PNO CCSD F12 interaction energies reproduce the complete basis set CCSD limit with mean absolute error <0.1 kcal/mol, and at a greatly reduced cost compared to the conventional CCSD F12.

  15. Monte Carlo explicitly correlated second-order many-body perturbation theory

    NASA Astrophysics Data System (ADS)

    Johnson, Cole M.; Doran, Alexander E.; Zhang, Jinmei; Valeev, Edward F.; Hirata, So

    2016-10-01

    A stochastic algorithm is proposed and implemented that computes a basis-set-incompleteness (F12) correction to an ab initio second-order many-body perturbation energy as a short sum of 6- to 15-dimensional integrals of Gaussian-type orbitals, an explicit function of the electron-electron distance (geminal), and its associated excitation amplitudes held fixed at the values suggested by Ten-no. The integrals are directly evaluated (without a resolution-of-the-identity approximation or an auxiliary basis set) by the Metropolis Monte Carlo method. Applications of this method to 17 molecular correlation energies and 12 gas-phase reaction energies reveal that both the nonvariational and variational formulas for the correction give reliable correlation energies (98% or higher) and reaction energies (within 2 kJ mol-1 with a smaller statistical uncertainty) near the complete-basis-set limits by using just the aug-cc-pVDZ basis set. The nonvariational formula is found to be 2-10 times less expensive to evaluate than the variational one, though the latter yields energies that are bounded from below and is, therefore, slightly but systematically more accurate for energy differences. Being capable of using virtually any geminal form, the method confirms the best overall performance of the Slater-type geminal among 6 forms satisfying the same cusp conditions. Not having to precompute lower-dimensional integrals analytically, to store them on disk, or to transform them in a nonscalable dense-matrix-multiplication algorithm, the method scales favorably with both system size and computer size; the cost increases only as O(n4) with the number of orbitals (n), and its parallel efficiency reaches 99.9% of the ideal case on going from 16 to 4096 computer processors.

  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. Explicitly-correlated ring-coupled-cluster-doubles theory: Including exchange for computations on closed-shell systems

    NASA Astrophysics Data System (ADS)

    Hehn, Anna-Sophia; Holzer, Christof; Klopper, Wim

    2016-11-01

    Random-phase-approximation (RPA) methods have proven to be powerful tools in electronic-structure theory, being non-empirical, computationally efficient and broadly applicable to a variety of molecular systems including small-gap systems, transition-metal compounds and dispersion-dominated complexes. Applications are however hindered due to the slow basis-set convergence of the electron-correlation energy with the one-electron basis. As a remedy, we present approximate explicitly-correlated RPA approaches based on the ring-coupled-cluster-doubles formulation including exchange contributions. Test calculations demonstrate that the basis-set convergence of correlation energies is drastically accelerated through the explicitly-correlated approach, reaching 99% of the basis-set limit with triple-zeta basis sets. When implemented in close analogy to early work by Szabo and Ostlund [36], the new explicitly-correlated ring-coupled-cluster-doubles approach including exchange has the perspective to become a valuable tool in the framework of symmetry-adapted perturbation theory (SAPT) for the computation of dispersion energies of molecular complexes of weakly interacting closed-shell systems.

  18. Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg.

    PubMed

    Hill, J Grant; Peterson, Kirk A

    2010-09-21

    Correlation consistent basis sets for the alkali and alkaline earth metals Li, Be, Na, and Mg have been optimized for use with explicitly correlated F12 methods. These include orbital basis sets for valence-only (denoted cc-pVnZ-F12) and core-valence (cc-pCVnZ-F12) correlation, along with compact complementary auxiliary basis sets for use in the resolution of the identity approximation. Additional auxiliary basis sets that can be employed in the density fitting of two-electron integrals in both explicitly correlated methods and in more conventional correlated methods, such as density fitted second-order Møller-Plesset perturbation theory (DF-MP2), have also been developed by adding additional diffuse or core-valence functions to the cc-pVnZ/MP2FIT sets of Hättig. Explicitly correlated calculations with the approximate CCSD(T)-F12b method have been carried out with these basis sets on a series of sixteen test molecules to demonstrate their accuracy for optimized geometries, harmonic vibrational frequencies, and atomization energies. Results comparable to conventional CCSD(T) quintuple-zeta, which are near the complete basis set limits for these molecules, are obtained using CCSD(T)-F12b with just triple-zeta quality basis sets. The effects on the spectroscopic constants from correlating the outer core electrons are accurately recovered with just the cc-pCVDZ-F12 basis sets.

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

    NASA Astrophysics Data System (ADS)

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

    2015-06-01

    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- 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+, 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.

  1. 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.

  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. 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

    2016-05-07

    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.

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

    PubMed

    Hill, J Grant; Peterson, Kirk A

    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.

  5. Prediction of {sup 2}D Rydberg energy levels of {sup 6}Li and {sup 7}Li based on very accurate quantum mechanical calculations performed with explicitly correlated Gaussian functions

    SciTech Connect

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

    2013-04-28

    Very accurate variational nonrelativistic finite-nuclear-mass calculations employing all-electron explicitly correlated Gaussian basis functions are carried out for six Rydberg {sup 2}D states (1s{sup 2}nd, n= 6, Horizontal-Ellipsis , 11) of the {sup 7}Li and {sup 6}Li isotopes. The exponential parameters of the Gaussian functions are optimized using the variational method with the aid of the analytical energy gradient determined with respect to these parameters. The experimental results for the lower states (n= 3, Horizontal-Ellipsis , 6) and the calculated results for the higher states (n= 7, Horizontal-Ellipsis , 11) fitted with quantum-defect-like formulas are used to predict the energies of {sup 2}D 1s{sup 2}nd states for {sup 7}Li and {sup 6}Li with n up to 30.

  6. Dispersion interactions in dimers of inert gases: Investigation by means of explicitly correlated coupled clusters CCSD(F12)(T)

    NASA Astrophysics Data System (ADS)

    Belikov, V. V.; Bokhan, D. A.; Trubnikov, D. N.

    2015-06-01

    Dispersion interactions in He2, Ne2, and Ar2 dimers are investigated using the explicitly correlated method CCSD(F12)(T) with numerical quadratures. The obtained energies of interaction agree well with the results from highly accurate CCSD(T) calculations described in works in which sets of bonded functions are used. It is shown that in order to attain high accuracy in estimating energies of interaction, the exponential parameter of Slater-type geminals in the CCSD(F12)(T) method must be optimized. The higher accuracy of the values of C 6 asymptotic coefficients found using the CCSD(F12)(T) method instead of the conventional CCSD(T) approach is established, demonstrating the importance of considering short-range electron correlation effects in asymptotic regions of potential surfaces where the interaction between atoms is of a long-range dispersion nature.

  7. Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework.

    PubMed

    Peng, Chong; Calvin, Justus A; Pavošević, Fabijan; Zhang, Jinmei; Valeev, Edward F

    2016-12-29

    A new distributed-memory massively parallel implementation of standard and explicitly correlated (F12) coupled-cluster singles and doubles (CCSD) with canonical O(N(6)) computational complexity is described. The implementation is based on the TiledArray tensor framework. Novel features of the implementation include (a) all data greater than O(N) is distributed in memory and (b) the mixed use of density fitting and integral-driven formulations that optionally allows to avoid storage of tensors with three and four unoccupied indices. Excellent strong scaling is demonstrated on a multicore shared-memory computer, a commodity distributed-memory computer, and a national-scale supercomputer. The performance on a shared-memory computer is competitive with the popular CCSD implementations in ORCA and Psi4. Moreover, the CCSD performance on a commodity-size cluster significantly improves on the state-of-the-art package NWChem. The large-scale parallel explicitly correlated coupled-cluster implementation makes routine accurate estimation of the coupled-cluster basis set limit for molecules with 20 or more atoms. Thus, it can provide valuable benchmarks for the merging reduced-scaling coupled-cluster approaches. The new implementation allowed us to revisit the basis set limit for the CCSD contribution to the binding energy of π-stacked uracil dimer, a challenging paradigm of π-stacking interactions from the S66 benchmark database. The revised value for the CCSD correlation binding energy obtained with the help of quadruple-ζ CCSD computations, -8.30 ± 0.02 kcal/mol, is significantly different from the S66 reference value, -8.50 kcal/mol, as well as other CBS limit estimates in the recent literature.

  8. Explicit correlation and intermolecular interactions: investigating carbon dioxide complexes with the CCSD(T)-F12 method.

    PubMed

    de Lange, Katrina M; Lane, Joseph R

    2011-01-21

    We have optimized the lowest energy structures and calculated interaction energies for the CO(2)-Ar, CO(2)-N(2), CO(2)-CO, CO(2)-H(2)O, and CO(2)-NH(3) dimers with the recently developed explicitly correlated coupled cluster singles doubles and perturbative triples [CCSD(T)]-F12 methods and the associated VXZ-F12 (where X = D,T,Q) basis sets. For a given cardinal number, we find that results obtained with the CCSD(T)-F12 methods are much closer to the CCSD(T) complete basis set limit than the conventional CCSD(T) results. The relatively modest increase in the computational cost between explicit and conventional CCSD(T) is more than compensated for by the impressive accuracy of the CCSD(T)-F12 method. We recommend use of the CCSD(T)-F12 methods in combination with the VXZ-F12 basis sets for the accurate determination of equilibrium geometries and interaction energies of weakly bound electron donor acceptor complexes.

  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. Calculated photoelectron spectra of isotopomers of the propargyl radical (H 2C 3H): An explicitly correlated coupled cluster study

    NASA Astrophysics Data System (ADS)

    Botschwina, Peter; Oswald, Rainer

    2010-12-01

    Explicitly correlated coupled cluster theory at the (U)CCSD(T∗)-F12a level has been employed to study the vibrational structure of the first two bands of the low-temperature photoelectron spectra of four different isotopomers of the propargyl radical with C 2v symmetry (H 2C 3H, H 2C 3D, D 2C 3H, and D 2C 3D). A five-dimensional anharmonic model is employed to calculate the peak positions and relative intensities. While the first band of the PE spectra of all four isotopomers is dominated by the adiabatic peak, the second band shows a progression in the pseudoantisymmetric CC stretching vibration v3 with relative intensities of 100:68:23:5:1 for n = 0-4 in the case of the most abundant isotopomer.

  11. Local explicitly correlated second- and third-order Møller-Plesset perturbation theory with pair natural orbitals.

    PubMed

    Hättig, Christof; Tew, David P; Helmich, Benjamin

    2012-05-28

    We present an algorithm for computing explicitly correlated second- and third-order Møller-Plesset energies near the basis set limit for large molecules with a cost that scales formally as N(4) with system size N. This is achieved through a hybrid approach where locality is exploited first through orbital specific virtuals (OSVs) and subsequently through pair natural orbitals (PNOs) and integrals are approximated using density fitting. Our method combines the low orbital transformation costs of the OSVs with the compactness of the PNO representation of the doubles amplitude vector. The N(4) scaling does not rely upon the a priori definition of domains, enforced truncation of pair lists, or even screening and the energies converge smoothly to the canonical values with decreasing occupation number thresholds, used in the selection of the PNO basis. For MP2.5 intermolecular interaction energies, we find that 99% of benchmark basis set limit correlation energy contributions are recovered using an aug-cc-pVTZ basis and that on average only 50 PNOs are required to correlate the significant orbital pairs.

  12. Local explicitly correlated second- and third-order Møller-Plesset perturbation theory with pair natural orbitals

    NASA Astrophysics Data System (ADS)

    Hättig, Christof; Tew, David P.; Helmich, Benjamin

    2012-05-01

    We present an algorithm for computing explicitly correlated second- and third-order Møller-Plesset energies near the basis set limit for large molecules with a cost that scales formally as N^4 with system size N. This is achieved through a hybrid approach where locality is exploited first through orbital specific virtuals (OSVs) and subsequently through pair natural orbitals (PNOs) and integrals are approximated using density fitting. Our method combines the low orbital transformation costs of the OSVs with the compactness of the PNO representation of the doubles amplitude vector. The N^4 scaling does not rely upon the a priori definition of domains, enforced truncation of pair lists, or even screening and the energies converge smoothly to the canonical values with decreasing occupation number thresholds, used in the selection of the PNO basis. For MP2.5 intermolecular interaction energies, we find that 99% of benchmark basis set limit correlation energy contributions are recovered using an aug-cc-pVTZ basis and that on average only 50 PNOs are required to correlate the significant orbital pairs.

  13. 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

  14. Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques

    NASA Astrophysics Data System (ADS)

    Schmitz, Gunnar; Hättig, Christof

    2016-12-01

    We present an implementation of pair natural orbital coupled cluster singles and doubles with perturbative triples, PNO-CCSD(T), which avoids the quasi-canonical triples approximation (T0) where couplings due to off-diagonal Fock matrix elements are neglected. A numerical Laplace transformation of the canonical expression for the perturbative (T) triples correction is used to avoid an I/O and storage bottleneck for the triples amplitudes. Results for a test set of reaction energies show that only very few Laplace grid points are needed to obtain converged energy differences and that PNO-CCSD(T) is a more robust approximation than PNO-CCSD(T0) with a reduced mean absolute deviation from canonical CCSD(T) results. We combine the PNO-based (T) triples correction with the explicitly correlated PNO-CCSD(F12*) method and investigate the use of specialized F12-PNOs in the conventional triples correction. We find that no significant additional errors are introduced and that PNO-CCSD(F12*)(T) can be applied in a black box manner.

  15. Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques.

    PubMed

    Schmitz, Gunnar; Hättig, Christof

    2016-12-21

    We present an implementation of pair natural orbital coupled cluster singles and doubles with perturbative triples, PNO-CCSD(T), which avoids the quasi-canonical triples approximation (T0) where couplings due to off-diagonal Fock matrix elements are neglected. A numerical Laplace transformation of the canonical expression for the perturbative (T) triples correction is used to avoid an I/O and storage bottleneck for the triples amplitudes. Results for a test set of reaction energies show that only very few Laplace grid points are needed to obtain converged energy differences and that PNO-CCSD(T) is a more robust approximation than PNO-CCSD(T0) with a reduced mean absolute deviation from canonical CCSD(T) results. We combine the PNO-based (T) triples correction with the explicitly correlated PNO-CCSD(F12*) method and investigate the use of specialized F12-PNOs in the conventional triples correction. We find that no significant additional errors are introduced and that PNO-CCSD(F12*)(T) can be applied in a black box manner.

  16. Alternative wavefunction ansatz for including explicit electron-proton correlation in the nuclear-electronic orbital approach

    NASA Astrophysics Data System (ADS)

    Ko, Chaehyuk; Pak, Michael V.; Swalina, Chet; Hammes-Schiffer, Sharon

    2011-08-01

    The nuclear-electronic orbital (NEO) approach treats specified nuclei quantum mechanically on the same level as the electrons with molecular orbital techniques. The explicitly correlated Hartree-Fock (NEO-XCHF) approach was developed to incorporate electron-nucleus dynamical correlation directly into the variational optimization of the nuclear-electronic wavefunction. In the original version of this approach, the Hartree-Fock wavefunction is multiplied by (1 + hat G), where hat G is a geminal operator expressed as a sum of Gaussian type geminal functions that depend on the electron-proton distance. Herein, a new wavefunction ansatz is proposed to avoid the computation of five- and six-particle integrals and to simplify the computation of the lower dimensional integrals involving the geminal functions. In the new ansatz, denoted NEO-XCHF2, the Hartree-Fock wavefunction is multiplied by √ {1 + hat G} rather than (1 + hat G). Although the NEO-XCHF2 ansatz eliminates the integrals that are quadratic in the geminal functions, it introduces terms in the kinetic energy integrals with no known analytical solution. A truncated expansion scheme is devised to approximate these problematic terms. An alternative hybrid approach, in which the kinetic energy terms are calculated with the original NEO-XCHF ansatz and the potential energy terms are calculated with the NEO-XCHF2 ansatz, is also implemented. Applications to a series of model systems with up to four electrons provide validation for the NEO-XCHF2 approach and the treatments of the kinetic energy terms.

  17. Calculation of the positron annihilation rate in PsH with the positronic extension of the explicitly correlated nuclear-electronic orbital method.

    PubMed

    Pak, Michael V; Chakraborty, Arindam; Hammes-Schiffer, Sharon

    2009-04-23

    The nuclear-electronic orbital explicitly correlated Hartree-Fock (NEO-XCHF) method is modified and extended to study electron-positron quantum systems. The NEO-XCHF method is more computationally efficient than the explicitly correlated methods previously applied to positron systems because only the electron-positron dynamical correlation is treated explicitly in NEO-XCHF. As a result, the form of the wave function is much simpler with fewer parameters, and the variational optimization of the molecular orbital parameters is performed through an iterative scheme rather than a stochastic optimization. The NEO-XCHF approach is used to calculate the positron annihilation rate for positronium hydride (PsH). The resulting annihilation rate for PsH is within 20% of the most accurate values available and is calculated at a fraction of the computational cost. These results suggest that qualitatively accurate positron annihilation rates can be calculated treating only electron-positron correlation explicitly, leading to significant computational savings by neglecting electron-electron dynamical correlation. Thus, the NEO-XCHF approach could potentially enable the calculation of qualitatively accurate positron annihilation rates for larger positron systems.

  18. One- and two-body densities of carbon isoelectronic series in their low-lying multiplet states from explicitly correlated wave functions.

    PubMed

    Gálvez, F J; Buendía, E; Sarsa, A

    2006-01-28

    The (3)P ground state and both the (1)D and (1)S excited states arising from the low-lying 1s(2)2s(2)2p(2) configuration of the carbon isoelectronic series are studied starting from explicitly correlated multiconfigurational wave functions. One- and two-body densities in position space have been calculated and different one- and two-body expectation values have been obtained. The effects of electronic correlations have been systematically studied. All the calculations have been done by means of variational Monte Carlo.

  19. Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems.

    PubMed

    Schmitz, Gunnar; Hättig, Christof; Tew, David P

    2014-10-28

    We present our current progress on the combination of explicit electron correlation with the pair natural orbital (PNO) representation. In particular we show cubic scaling PNO-MP2-F12, and PNO-CCSD[F12] implementations. The PNOs are constructed using a hybrid scheme, where the PNOs are generated in a truncated doubles space, spanned by orbital specific virtuals obtained using an iterative eigenvector algorithm. We demonstrate the performance of our implementation through calculations on a series of glycine chains. The accuracy of the local approximations is assessed using the S66 benchmark set, and we report for the first time explicitly correlated CCSD results for the whole set and improved estimates for the CCSD/CBS limits. For several dimers the PNO-CCSD[F12] calculations are more accurate than the current reference values. Additionally, we present pilot applications of our PNO-CCSD[F12] code to host-guest interactions in a cluster model for zeolite H-ZSM-5 and in a calix[4]arene-water complex.

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

    PubMed Central

    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

  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. Explicit Electron Correlation by a Combined Use of Gaussian-Type Orbitals and Gaussian-Type Geminals

    NASA Astrophysics Data System (ADS)

    Dahle, Pa˚L.; Helgaker, Trygve; Jonsson, Dan; Taylor, Peter R.

    2007-12-01

    In MP2-GGn theory, the second-order Mo/ller-Plesset (MP2) energy is recovered by a combined Gaussian-orbital—Gaussian-geminal (GG) expansion of the first-order wave function. While the restriction of geminals to doubly occupied orbital pairs (MP2-GG0) provides a modest improvement on standard MP2 theory, their inclusion also in all singly-excited (MP2-GG1) and doubly-excited (MP2-GG2) pairs recovers essentially all of the correlation energy in small (double- and triple-zeta) basis sets. For several small systems, our MP2-GGn energies represent the best MP2 energies reported in the literature.

  3. A comparison of two types of explicitly correlated Gaussian functions for non-Born-Oppenheimer molecular calculations using a model potential

    NASA Astrophysics Data System (ADS)

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

    2014-10-01

    A new functional form of the explicitly correlated Gaussian-type functions (later called Gaussians or ECGs) for performing non-Born-Oppenheimer (BO) calculations of molecular systems with an arbitrary number of nuclei is presented. In these functions, the exponential part explicitly depends on all interparticle distances and the preexponential part depends only on the distances between the nuclei. The new Gaussians are called sin/cos-Gaussians and their preexponential part is a product of sin and/or cos factors. The effectiveness of the new Gaussians in describing non-BO pure vibrational states is investigated by comparing them with rm-Gaussians containing preexponential multipliers in the form of non-negative powers of internuclear distances (the internuclear distance in the diatomic case). The testing is performed for a diatomic system with the nuclei interacting through a Morse potential. It shows that the new sin/cos-Gaussian basis set is capable of providing equally accurate results as obtained with the rm-Gaussians. However, especially for lower vibrational states, more sin/cos-Gaussians are needed to reach a similar accuracy level as obtained with the rm-Gaussians. Implementation of the sin/cos-Gaussians in non-BO calculations of diatomic and, in particular, of triatomic systems, which will follow, will provide further assessment of the efficiency of the new functions.

  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. Basis set limit and systematic errors in local-orbital based all-electron DFT

    NASA Astrophysics Data System (ADS)

    Blum, Volker; Behler, Jörg; Gehrke, Ralf; Reuter, Karsten; Scheffler, Matthias

    2006-03-01

    With the advent of efficient integration schemes,^1,2 numeric atom-centered orbitals (NAO's) are an attractive basis choice in practical density functional theory (DFT) calculations of nanostructured systems (surfaces, clusters, molecules). Though all-electron, the efficiency of practical implementations promises to be on par with the best plane-wave pseudopotential codes, while having a noticeably higher accuracy if required: Minimal-sized effective tight-binding like calculations and chemically accurate all-electron calculations are both possible within the same framework; non-periodic and periodic systems can be treated on equal footing; and the localized nature of the basis allows in principle for O(N)-like scaling. However, converging an observable with respect to the basis set is less straightforward than with competing systematic basis choices (e.g., plane waves). We here investigate the basis set limit of optimized NAO basis sets in all-electron calculations, using as examples small molecules and clusters (N2, Cu2, Cu4, Cu10). meV-level total energy convergence is possible using <=50 basis functions per atom in all cases. We also find a clear correlation between the errors which arise from underconverged basis sets, and the system geometry (interatomic distance). ^1 B. Delley, J. Chem. Phys. 92, 508 (1990), ^2 J.M. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002).

  6. 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.

  7. 1s22p3 and 1s22s23l, l = s,p,d, excited states of boron isoelectronic series from explicitly correlated wave functions.

    PubMed

    Gálvez, F J; Buendía, E; Sarsa, A

    2005-07-15

    For some members of the boron isoelectronic series and starting from explicitly correlated wave functions, six low-lying excited states have been studied. Three of them arise from the 1s(2)2p(3) configuration, and the other three from the 1s(2)2s(2)3l, l = s,p,d, configurations. This work follows a previous one on both the 1s(2)2s(2)2p-(2)P ground state and the four excited states coming from the 1s(2)2s2p(2) configuration. Energies, one- and two-body densities in position space and some other two-body properties in position and momentum spaces have been obtained. A systematic analysis of the energetic ordering of the states as a function of the total orbital angular momentum and spin is performed in terms of the electron-nucleus and electron-electron potential energies and the role of the angular correlation is discussed. All calculations have been carried out by using the Monte Carlo algorithm.

  8. Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides.

    PubMed

    Aravena, Daniel; Neese, Frank; Pantazis, Dimitrios A

    2016-03-08

    Improved versions of the segmented all-electron relativistically contracted (SARC) basis sets for the lanthanides are presented. The second-generation SARC2 basis sets maintain efficient construction of their predecessors and their individual adaptation to the DKH2 and ZORA Hamiltonians, but feature exponents optimized with a completely new orbital shape fitting procedure and a slightly expanded f space that results in sizable improvement in CASSCF energies and in significantly more accurate prediction of spin-orbit coupling parameters. Additionally, an extended set of polarization/correlation functions is constructed that is appropriate for multireference correlated calculations and new auxiliary basis sets for use in resolution-of-identity (density-fitting) approximations in combination with both DFT and wave function based treatments. Thus, the SARC2 basis sets extend the applicability of the first-generation DFT-oriented basis sets to routine all-electron wave function-based treatments of lanthanide complexes. The new basis sets are benchmarked with respect to excitation energies, radial distribution functions, optimized geometries, orbital eigenvalues, ionization potentials, and spin-orbit coupling parameters of lanthanide systems and are shown to be suitable for the description of magnetic and spectroscopic properties using both DFT and multireference wave function-based methods.

  9. Linear scaling explicitly correlated MP2-F12 and ONIOM methods for the long-range interactions of the nanoscale clusters in methanol aqueous solutions.

    PubMed

    Li, Wei

    2013-01-07

    A linear scaling quantum chemistry method, generalized energy-based fragmentation (GEBF) approach has been extended to the explicitly correlated second-order Møller-Plesset perturbation theory F12 (MP2-F12) method and own N-layer integrated molecular orbital molecular mechanics (ONIOM) method, in which GEBF-MP2-F12, GEBF-MP2, and conventional density functional tight-binding methods could be used for different layers. Then the long-range interactions in dilute methanol aqueous solutions are studied by computing the binding energies between methanol molecule and water molecules in gas-phase and condensed phase methanol-water clusters with various sizes, which were taken from classic molecular dynamics (MD) snapshots. By comparing with the results of force field methods, including SPC, TIP3P, PCFF, and AMOEBA09, the GEBF-MP2-F12 and GEBF-ONIOM methods are shown to be powerful and efficient for studying the long-range interactions at a high level. With the GEBF-ONIOM(MP2-F12:MP2) and GEBF-ONIOM(MP2-F12:MP2:cDFTB) methods, the diameters of the largest nanoscale clusters under studies are about 2.4 nm (747 atoms and 10 209 basis functions with aug-cc-pVDZ basis set) and 4 nm (3351 atoms), respectively, which are almost impossible to be treated by conventional MP2 or MP2-F12 method. Thus, the GEBF-F12 and GEBF-ONIOM methods are expected to be a practical tool for studying the nanoscale clusters in condensed phase, providing an alternative benchmark for ab initio and density functional theory studies, and developing new force fields by combining with classic MD simulations.

  10. 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.

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

    PubMed

    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.

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

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

    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. Self-consistent GW: All-electron implementation with localized basis functions

    NASA Astrophysics Data System (ADS)

    Caruso, Fabio; Rinke, Patrick; Ren, Xinguo; Rubio, Angel; Scheffler, Matthias

    2013-08-01

    This paper describes an all-electron implementation of the self-consistent GW (sc-GW) approach—i.e., based on the solution of the Dyson equation—in an all-electron numeric atom-centered orbital basis set. We cast Hedin's equations into a matrix form that is suitable for numerical calculations by means of (i) the resolution-of-identity technique to handle four-center integrals and (ii) a basis representation for the imaginary-frequency dependence of dynamical operators. In contrast to perturbative G0W0, sc-GW provides a consistent framework for ground- and excited-state properties and facilitates an unbiased assessment of the GW approximation. For excited states, we benchmark sc-GW for five molecules relevant for organic photovoltaic applications: thiophene, benzothiazole, 1,2,5-thiadiazole, naphthalene, and tetrathiafulvalene. At self-consistency, the quasiparticle energies are found to be in good agreement with experiment and, on average, more accurate than G0W0 based on Hartree-Fock or density-functional theory with the Perdew-Burke-Ernzerhof exchange-correlation functional. Based on the Galitskii-Migdal total energy, structural properties are investigated for a set of diatomic molecules. For binding energies, bond lengths, and vibrational frequencies sc-GW and G0W0 achieve a comparable performance, which is, however, not as good as that of exact-exchange plus correlation in the random-phase approximation and its advancement to renormalized second-order perturbation theory. Finally, the improved description of dipole moments for a small set of diatomic molecules demonstrates the quality of the sc-GW ground-state density.

  14. 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

  15. 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.

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

    PubMed

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

    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 cHF and show that there exists one value of cHF (∼0.32) that reproduces at least semi-quantitatively the optical gap of this material.

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

    NASA Astrophysics Data System (ADS)

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

    2015-06-01

    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 cHF and show that there exists one value of cHF (˜0.32) that reproduces at least semi-quantitatively the optical gap of this material.

  18. All-electron Hybrid Functional Treatment of Oxides using the FLAPW Method

    NASA Astrophysics Data System (ADS)

    Betzinger, Markus; Schlipf, Martin; Friedrich, Christoph; Ležaić, Marjana; Blügel, Stefan

    2010-03-01

    Hybrid functionals are a practical approximation for the exchange-correlation (xc) functional of density-functional theory. They combine a local or semi-local xc functional with nonlocal Hartree-Fock (HF) exchange and improve the band gap for semiconductors and insulators as well as the description of localized states. So far, most implementations for periodic systems employ a pseudopotential planewave approach. We present an efficient all-electron implementation in the context of the FLAPW methodology realized in the FLEUR (www.flapw.de) code. We report on the implementation of the PBE0 and HSE functionals where an auxiliary basis is constructed from products of LAPW basis functions and used to calculate the HF potential. The Coulomb matrix^1 then has a sparse form. Spatial and time-reversal symmetry is exploited in restricting the Brillouin zone sum in the nonlocal potential to an irreducible wedge. We give account on the efficiency of our concept and of the convergence of the self-consistency cycle. Finally we present results for a variety of oxides and compare those to results obtained with functionals based on the generalized gradient approximation. [1] Comput. Phys. Comm. 180, 347 (2009)

  19. 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.

  20. Calculation of Positron Binding Energies and Electron-Positron Annihilation Rates for Atomic Systems with the Reduced Explicitly Correlated Hartree-Fock Method in the Nuclear-Electronic Orbital Framework.

    PubMed

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

    2017-01-19

    Although the binding of a positron to a neutral atom has not been directly observed experimentally, high-level theoretical methods have predicted that a positron will bind to a neutral atom. In the present study, the binding energies of a positron to lithium, sodium, beryllium, and magnesium, as well as the electron-positron annihilation rates for these systems, are calculated using the reduced explicitly correlated Hartree-Fock (RXCHF) method within the nuclear-electronic orbital (NEO) framework. Due to the lack of explicit electron-positron correlation, NEO Hartree-Fock and full configuration interaction calculations with reasonable electronic and positronic basis sets do not predict positron binding to any of these atoms. In contrast, the RXCHF calculations predict positron binding energies and electron-positron annihilation rates in qualitative agreement with previous highly accurate but computationally expensive stochastic variational method calculations. These results illustrate that the RXCHF method can successfully describe the binding of a positron to a neutral species with no dipole moment. Moreover, the RXCHF method will be computationally tractable for calculating positron binding to molecular systems. The RXCHF approach offers a balance of accuracy and computational tractability for studying these types of positronic systems.

  1. Limit distributions of scale-invariant probabilistic models of correlated random variables with the q-Gaussian as an explicit example

    NASA Astrophysics Data System (ADS)

    Hanel, R.; Thurner, S.; Tsallis, C.

    2009-11-01

    Extremization of the Boltzmann-Gibbs (BG) entropy S_{BG}=-kint dx p(x) ln p(x) under appropriate norm and width constraints yields the Gaussian distribution pG(x) ∝e-βx. Also, the basic solutions of the standard Fokker-Planck (FP) equation (related to the Langevin equation with additive noise), as well as the Central Limit Theorem attractors, are Gaussians. The simplest stochastic model with such features is N ↦∞ independent binary random variables, as first proved by de Moivre and Laplace. What happens for strongly correlated random variables? Such correlations are often present in physical situations as e.g. systems with long range interactions or memory. Frequently q-Gaussians, pq(x) ∝[1-(1-q)βx2]1/(1-q) [p1(x)=pG(x)] become observed. This is typically so if the Langevin equation includes multiplicative noise, or the FP equation to be nonlinear. Scale-invariance, e.g. exchangeable binary stochastic processes, allow a systematical analysis of the relation between correlations and non-Gaussian distributions. In particular, a generalized stochastic model yielding q-Gaussians for all (q ≠ 1) was missing. This is achieved here by using the Laplace-de Finetti representation theorem, which embodies strict scale-invariance of interchangeable random variables. We demonstrate that strict scale invariance together with q-Gaussianity mandates the associated extensive entropy to be BG.

  2. Ab initio GW quasiparticle energies of small sodium clusters by an all-electron mixed-basis approach

    NASA Astrophysics Data System (ADS)

    Ishii, Soh; Ohno, Kaoru; Kawazoe, Yoshiyuki; Louie, Steven G.

    2001-04-01

    A state-of-the-art GW calculation is carried out for small sodium clusters, Na2, Na4, Na6, and Na8. The quasiparticle energies are evaluated by employing an ab initio GW code based on an all-electron mixed-basis approach, which uses both plane waves and atomic orbitals as basis functions. The calculated ionization potential and the electron affinity are in excellent agreement with available experimental data. The exchange and correlation parts to the electron self-energy within the GW approximation are presented from the viewpoint of their size dependence. In addition, the effect of the off-diagonal elements of the self-energy corrections to the local-density-approximation exchange-correlation potential is discussed. Na2 and Na8 have a larger energy gap than Na4 and Na6, consistent with the fact that they are magic number clusters.

  3. Construction of explicitly correlated geminal-projected particle-hole creation operators for many-electron systems using the diagrammatic factorization approach

    NASA Astrophysics Data System (ADS)

    Bayne, Michael G.; Uchida, Yuki; Eller, Joshua; Daniels, Carena; Chakraborty, Arindam

    2016-11-01

    The computational cost of performing a configuration interaction (CI) calculation for treating electron-electron correlation is directly proportional to the number of terms in the CI expansion. In this work, we present a diagrammatic projection approach for a priori identification of noncontributing terms in a CI expansion. This method known as the geminal-projected configuration interaction (GP-CI) method is based on using a two-body R12 geminal operator for describing electron-electron correlation in a reference many-electron wave function. The diagrammatic projection procedure was performed by first deriving the Hugenholtz diagrams of the energy expression of the R12 reference wave function and then performing diagrammatic factorization of effective particle-hole creation operators. The projection operation, which is a functional of the geminal function, was defined and used for the construction of the geminal-projected particle-hole creation operators. The form of the two-body R12 geminal operator was derived analytically by imposing an approximate Kato cusp condition. A linear combination of the geminal-projected one-particle one-hole and two-particle two-hole operators were used for the construction of the GP-CI wave function. The applicability and implementation of the diagrammatic projection method was demonstrated by performing proof-of-concept calculations on an isoelectronic series of 10 electron systems: CH4,NH3,H2O ,HF , and Ne . The results from the calculations show that compared to conventional CI calculations, the GP-CI method was able to substantially reduce the size of the CI space (by a factor of 6-9) while maintaining an accuracy of 10-5 Hartrees for the ground-state energies. These results demonstrate the ability of the diagrammatic projection procedure to identify noncontributing states using an analytical form of the R12 geminal correlator operator. The geminal-projection method was also applied to second-order Møller-Plesset perturbation

  4. A study of the effect of attenuation curvature on molecular correlation energies by introducing an explicit cutoff radius into two-electron integrals.

    PubMed

    Dutoi, Anthony D; Head-Gordon, Martin

    2008-03-13

    We present a new attenuator function that can be applied to the Coulomb operator. Similar to the popular erf(omegar) attenuator, the function [erf(omega(r + r0)) + erf(omega(r - r0))]/2 divides the Coulomb potential into a singular short-range piece and a non-singular long-range piece. In our attenuator, omega controls the sharpness of the short-range/long-range division at r0. With r0 = 0, this reduces to erf(omegar), but the additional parameter allows more flexible adjustment of the potential, for physical and/or computational reasons. We present some illustrative results for a truncated MP2 method, where mean field effects are handled exactly and correlation is treated locally. This study indicates, somewhat expectedly, that the slope and curvature of the attenuated potential are more important than its value (a trivial constant may always be added to a potential). However, there are some surprising features of the data that suggest what bounds need to be put on the curvature of the attenuated potential in order to achieve reasonable physics. Conveniently, we find that our attenuator form has the ability to preserve the curvature of the Coulomb potential almost exactly at short range, allowing for the truncation of long-range interactions while preserving the local physics very well. The molecular integrals for the resultant operator can be done analytically over Gaussian basis functions, and the extensive algebraic manipulations necessary to evaluate them stably are shown.

  5. All electronic approach for high-throughput cell trapping and lysis with electrical impedance monitoring.

    PubMed

    Ameri, Shideh Kabiri; Singh, Pramod K; Dokmeci, Mehmet R; Khademhosseini, Ali; Xu, Qiaobing; Sonkusale, Sameer R

    2014-04-15

    We present a portable lab-on-chip device for high-throughput trapping and lysis of single cells with in-situ impedance monitoring in an all-electronic approach. The lab-on-chip device consists of microwell arrays between transparent conducting electrodes within a microfluidic channel to deliver and extract cells using alternating current (AC) dielectrophoresis. Cells are lysed with high efficiency using direct current (DC) electric fields between the electrodes. Results are presented for trapping and lysis of human red blood cells. Impedance spectroscopy is used to estimate the percentage of filled wells with cells and to monitor lysis. The results show impedance between electrodes decreases with increase in the percentage of filled wells with cells and drops to a minimum after lysis. Impedance monitoring provides a reasonably accurate measurement of cell trapping and lysis. Utilizing an all-electronic approach eliminates the need for bulky optical components and cameras for monitoring.

  6. 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.

  7. Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals.

    PubMed

    Viñes, Francesc; Illas, Francesc

    2017-03-30

    The atomic and electronic structure of stoichiometric and reduced ZnO wurtzite has been studied using a periodic relativistic all electron hybrid density functional (PBE0) approach and numeric atom-centered orbital basis set with quality equivalent to aug-cc-pVDZ. To assess the importance of relativistic effects, calculations were carried out without and with explicit inclusion of relativistic effects through the zero order regular approximation. The calculated band gap is ∼0.2 eV smaller than experiment, close to previous PBE0 results including relativistic calculation through the pseudopotential and ∼0.25 eV smaller than equivalent nonrelativistic all electron PBE0 calculations indicating possible sources of error in nonrelativistic all electron density functional calculations for systems containing elements with relatively high atomic number. The oxygen vacancy formation energy converges rather fast with the supercell size, the predicted value agrees with previously hybrid density functional calculations and analysis of the electronic structure evidences the presence of localized electrons at the vacancy site with a concomitant well localized peak in the density of states ∼0.5 eV above the top of the valence band and a significant relaxation of the Zn atoms near to the oxygen vacancy. Finally, present work shows that accurate results can be obtained in systems involving large supercells containing up to ∼450 atoms using a numeric atomic-centered orbital basis set within a full all electron description including scalar relativistic effects at an affordable cost. © 2017 Wiley Periodicals, Inc.

  8. NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

    NASA Astrophysics Data System (ADS)

    de Wijs, G. A.; Laskowski, R.; Blaha, P.; Havenith, R. W. A.; Kresse, G.; Marsman, M.

    2017-02-01

    We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

  9. Near-edge structures from first principles all-electron Bethe-Salpeter equation calculations.

    PubMed

    Olovsson, W; Tanaka, I; Puschnig, P; Ambrosch-Draxl, C

    2009-03-11

    We obtain x-ray absorption near-edge structures (XANES) by solving the equation of motion for the two-particle Green's function for the electron-hole pair, the Bethe-Salpeter equation (BSE), within the all-electron full-potential linearized augmented plane wave method (FPLAPW). The excited states are calculated for the Li K-edge in the insulating solids LiF, Li(2)O and Li(2)S, and absorption spectra are compared with independent particle results using the random phase approximation (RPA), as well as supercell calculations using the core-hole approximation within density functional theory (DFT). The binding energies of strongly bound excitations are determined in the materials, and core-exciton wavefunctions are demonstrated for LiF.

  10. 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 .

  11. Pupil Dilation to Explicit and Non-Explicit Sexual Stimuli.

    PubMed

    Watts, Tuesday M; Holmes, Luke; Savin-Williams, Ritch C; Rieger, Gerulf

    2017-01-01

    Pupil dilation to explicit sexual stimuli (footage of naked and aroused men or women) can elicit sex and sexual orientation differences in sexual response. If similar patterns were replicated with non-explicit sexual stimuli (footage of dressed men and women), then pupil dilation could be indicative of automatic sexual response in fully noninvasive designs. We examined this in 325 men and women with varied sexual orientations to determine whether dilation patterns to non-explicit sexual stimuli resembled those to explicit sexual stimuli depicting the same sex or other sex. Sexual orientation differences in pupil dilation to non-explicit sexual stimuli mirrored those to explicit sexual stimuli. However, the relationship of dilation to non-explicit sexual stimuli with dilation to corresponding explicit sexual stimuli was modest, and effect magnitudes were smaller with non-explicit sexual stimuli than explicit sexual stimuli. The prediction that sexual orientation differences in pupil dilation are larger in men than in women was confirmed with explicit sexual stimuli but not with non-explicit sexual stimuli.

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

    NASA Astrophysics Data System (ADS)

    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.

  13. Large-scale All-electron Density Functional Theory Calculations using Enriched Finite Element Method

    NASA Astrophysics Data System (ADS)

    Kanungo, Bikash; Gavini, Vikram

    We present a computationally efficient method to perform large-scale all-electron density functional theory calculations by enriching the Lagrange polynomial basis in classical finite element (FE) discretization with atom-centered numerical basis functions, which are obtained from the solutions of the Kohn-Sham (KS) problem for single atoms. We term these atom-centered numerical basis functions as enrichment functions. The integrals involved in the construction of the discrete KS Hamiltonian and overlap matrix are computed using an adaptive quadrature grid based on gradients in the enrichment functions. Further, we propose an efficient scheme to invert the overlap matrix by exploiting its LDL factorization and employing spectral finite elements along with Gauss-Lobatto quadrature rules. Finally, we use a Chebyshev polynomial based acceleration technique to compute the occupied eigenspace in each self-consistent iteration. We demonstrate the accuracy, efficiency and scalability of the proposed method on various metallic and insulating benchmark systems, with systems ranging in the order of 10,000 electrons. We observe a 50-100 fold reduction in the overall computational time when compared to classical FE calculations while being commensurate with the desired chemical accuracy. We acknowledge the support of NSF (Grant No. 1053145) and ARO (Grant No. W911NF-15-1-0158) in conducting this work.

  14. 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.

  15. Object-oriented Development of an All-electron Gaussian Basis DFT Code for Periodic Systems

    NASA Astrophysics Data System (ADS)

    Alford, John

    2005-03-01

    We report on the construction of an all-electron Gaussian-basis DFT code for systems periodic in one, two, and three dimensions. This is in part a reimplementation of algorithms in the serial code, GTOFF, which has been successfully applied to the study of crystalline solids, surfaces, and ultra-thin films. The current development is being carried out in an object-oriented parallel framework using C++ and MPI. Some rather special aspects of this code are the use of density fitting methodologies and the implementation of a generalized Ewald technique to do lattice summations of Coulomb integrals, which is typically more accurate than multipole methods. Important modules that have already been created will be described, for example, a flexible input parser and storage class that can parse and store generically tagged data (e.g. XML), an easy to use processor communication mechanism, and the integrals package. Though C++ is generally inferior to F77 in terms of optimization, we show that careful redesigning has allowed us to make up the run-time performance difference in the new code. Timing comparisons and scalability features will be presented. The purpose of this reconstruction is to facilitate the inclusion of new physics. Our goal is to study orbital currents using modified gaussian bases and external magnetic field effects in the weak and ultra-strong ( ˜10^5 T) field regimes. This work is supported by NSF-ITR DMR-0218957.

  16. 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

    2016-10-05

    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.

  17. Brain Networks of Explicit and Implicit Learning

    PubMed Central

    Yang, Jing; Li, Ping

    2012-01-01

    Are explicit versus implicit learning mechanisms reflected in the brain as distinct neural structures, as previous research indicates, or are they distinguished by brain networks that involve overlapping systems with differential connectivity? In this functional MRI study we examined the neural correlates of explicit and implicit learning of artificial grammar sequences. Using effective connectivity analyses we found that brain networks of different connectivity underlie the two types of learning: while both processes involve activation in a set of cortical and subcortical structures, explicit learners engage a network that uses the insula as a key mediator whereas implicit learners evoke a direct frontal-striatal network. Individual differences in working memory also differentially impact the two types of sequence learning. PMID:22952624

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

    NASA Astrophysics Data System (ADS)

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

    2014-09-01

    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 G0W0. 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.

  19. 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.

  20. What Should Be Explicit in Explicit Grammar Instruction?

    ERIC Educational Resources Information Center

    Nagai, Noriko; Ayano, Seiki; Okada, Keiko; Nakanishi, Takayuki

    2015-01-01

    This article proposes an approach to explicit grammar instruction that seeks to develop metalinguistic knowledge of the L2 and raise L2 learners' awareness of their L1, which is crucial for the success of second language acquisition (Ellis 1997, 2002). If explicit instruction is more effective than implicit instruction (Norris and Ortega 2000),…

  1. Psychometric intelligence dissociates implicit and explicit learning.

    PubMed

    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. Under an explicit rule discovery instruction, however, a significant relationship between performance on the learning tasks and intelligence appeared. This finding provides support for Reber's hypothesis that implicit learning, in contrast to explicit learning, is independent of intelligence, and confirms thereby the distinction between the 2 modes of learning. However, because there were virtually no correlations among the 3 learning tasks, the assumption of a unitary ability of implicit learning was not supported.

  2. All-electron density functional theory calculations of the zero-pressure properties of plutonium dioxide

    NASA Astrophysics Data System (ADS)

    Boettger, Jonathan C.; Ray, Asok K.

    2000-07-01

    The fluorite structure light-actinide dioxides, uranium dioxide and plutonium dioxide, are both known to be prototypical Mott-Hubbard insulators, with band gaps produced by strong Coulomb correlation effects that are not adequately accounted for in traditional density functional theory (DFT) calculations. Indeed, DFT electronic structure calculations for these two actinide dioxides have been shown to incorrectly predict metallic behavior. The highly-correlated electron effects exhibited by the actinide dioxides, combined with the large relativistic effects (including spin-orbit coupling) expected for any actinide compound, provide an extreme challenge for electronic structure theorists. For this reason, few fully-self-consistent DFT calculations have been carried out for the actinide dioxides, in general, and only one for plutonium dioxide. In that calculation, the troublesome 5f electrons were treated as core electrons, and spin-orbit coupling was ignored.

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

    NASA Astrophysics Data System (ADS)

    Ishida, Toyokazu

    2008-09-01

    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.

  4. 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.

  5. 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…

  6. 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.

  7. 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.

  8. 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

  9. 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.

  10. All-electron first-principles GW+Bethe-Salpeter calculation for optical absorption spectra of sodium clusters

    SciTech Connect

    Noguchi, Yoshifumi; Ohno, Kaoru

    2010-04-15

    The optical absorption spectra of sodium clusters (Na{sub 2n}, n{<=} 4) are calculated by using an all-electron first-principles GW+Bethe-Salpeter method with the mixed-basis approach within the Tamm-Dancoff approximation. In these small systems, the excitonic effect strongly affects the optical properties due to the confinement of exciton in the small system size. The present state-of-the-art method treats the electron-hole two-particle Green's function by incorporating the ladder diagrams up to the infinite order and therefore takes into account the excitonic effect in a good approximation. We check the accuracy of the present method by comparing the resulting spectra with experiments. In addition, the effect of delocalization in particular in the lowest unoccupied molecular orbital in the GW quasiparticle wave function is also discussed by rediagonalizing the Dyson equation.

  11. A divide and conquer real-space approach for all-electron molecular electrostatic potentials and interaction energies

    NASA Astrophysics Data System (ADS)

    Losilla, S. A.; Sundholm, D.

    2012-06-01

    A computational scheme to perform accurate numerical calculations of electrostatic potentials and interaction energies for molecular systems has been developed and implemented. Molecular electron and energy densities are divided into overlapping atom-centered atomic contributions and a three-dimensional molecular remainder. The steep nuclear cusps are included in the atom-centered functions making the three-dimensional remainder smooth enough to be accurately represented with a tractable amount of grid points. The one-dimensional radial functions of the atom-centered contributions as well as the three-dimensional remainder are expanded using finite element functions. The electrostatic potential is calculated by integrating the Coulomb potential for each separate density contribution, using our tensorial finite element method for the three-dimensional remainder. We also provide algorithms to compute accurate electron-electron and electron-nuclear interactions numerically using the proposed partitioning. The methods have been tested on all-electron densities of 18 reasonable large molecules containing elements up to Zn. The accuracy of the calculated Coulomb interaction energies is in the range of 10-3 to 10-6 Eh when using an equidistant grid with a step length of 0.05 a0.

  12. All electron quantum chemical calculation of the entire enzyme system confirms a collective catalytic device in the chorismate mutase reaction.

    PubMed

    Ishida, Toyokazu; Fedorov, Dmitri G; Kitaura, Kazuo

    2006-01-26

    To elucidate the catalytic power of enzymes, we analyzed the reaction profile of Claisen rearrangement of Bacillus subtilis chorismate mutase (BsCM) by all electron quantum chemical calculations using the fragment molecular orbital (FMO) method. To the best of our knowledge, this is the first report of ab initio-based quantum chemical calculations of the entire enzyme system, where we provide a detailed analysis of the catalytic factors that accomplish transition-state stabilization (TSS). FMO calculations deliver an ab initio-level estimate of the intermolecular interaction between the substrate and the amino acid residues of the enzyme. To clarify the catalytic role of Arg90, we calculated the reaction profile of the wild-type BsCM as well as Lys90 and Cit90 mutant BsCMs. Structural refinement and the reaction path determination were performed at the ab initio QM/MM level, and FMO calculations were applied to the QM/MM refined structures. Comparison between three types of reactions established two collective catalytic factors in the BsCM reaction: (1) the hydrogen bonds connecting the Glu78-Arg90-substrate cooperatively control the stability of TS relative to the ES complex and (2) the positive charge on Arg90 polarizes the substrate in the TS region to gain more electrostatic stabilization.

  13. All-electronic droplet generation on-chip with real-time feedback control for EWOD digital microfluidics.

    PubMed

    Gong, Jian; Kim, Chang-Jin C J

    2008-06-01

    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 fabrication 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).

  14. All-electron and pseudo-potential studies of structural and electronic properties of Si chains and nanowires

    NASA Astrophysics Data System (ADS)

    Li, Jun; Williamson, Andrew

    2005-03-01

    Recent experimentsootnotetextY. Wu, et.al., Nature 430, 61 (2004); and references therein invoke Si nanowires as promising materials for nanoscale electronic and optical devices. We carried out electronic structure calculations of silicon chains and nanowires, by using both the full-potential linearized augmented plane wave (FLAPW) methodootnotetextE.Wimmer, H.Krakauer, M.Weinert, AJ Freeman, PRB 24, 864 (1981) and the pseudopotential plane wave method. We studied two sets of H-terminated one nanometer silicon wires, one oriented along (001) and the other along(111); both show direct band gaps, with the (111) oriented wires showing a smaller gap (˜2.1 eV) than (001) (˜2.5 eV). This trend differs from that reported in the literature ootnotetextF. Buda, et.al., PRL 69, 1272 (1992); A. M. Saitta, et.al., PRB 53, 1446 (1996), but it is the same in both our all-electron and well converged pseudopotential calculations. We also found that structural relaxations induce different effects on the band structure of differently oriented wires; the band gap change is nearly 0.2 eV between the ideal and relaxed models for (001) while it is negligible for (111) wires.

  15. 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

  16. 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.

  17. Bidirectional effect of magnetic field on electronic thermal transport of metals from all-electron first-principles calculations

    NASA Astrophysics Data System (ADS)

    Yang, Jia-Yue; Yue, Sheng-Ying; Hu, Ming

    2016-12-01

    Considerable discussions have occurred about the critical role played by free electrons in the transport of heat in pure metals. In principle, any environment that can influence the dynamical behaviors of electrons would have impact on electronic thermal conductivity (κel) of metals. Over the past decades, significant progress and comprehensive understanding have been gained from theoretical, as well as experimental, investigations by taking into account the effects of various conditions, typically temperature, impurities, strain, dimensionality, interface, etc. However, the effect of external magnetic field has received less attention. In this paper, the magnetic-field dependence of electron-phonon scattering, the electron's lifetime, and κel of representative metals (Al, Ni, and Nb) are investigated within the framework of all-electron spin-density functional theory. For Al and Ni, the induced magnetization vector field and difference in electron density under external magnetic-field aggregate toward the center of unit cell, leading to the enhanced electron-phonon scattering, the damped electron's lifetime, and thus the reduced κel. On the contrary, for Nb with strong intrinsic electron-phonon interaction, the electron's lifetime and κel slightly increase as external magnetic field is enhanced. This is mainly attributed to the separately distributed magnetization vector field and difference in electron density along the corner of unit cell. This paper sheds light on the origin of influence of external magnetic field on κel for pure metals and offers a new route for robust manipulation of electronic thermal transport via applying external magnetic field.

  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. Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations

    NASA Astrophysics Data System (ADS)

    Motamarri, Phani; Gavini, Vikram; Bhattacharya, Kaushik; Ortiz, Michael

    2017-01-01

    We present a spectrum-splitting approach to conduct all-electron Kohn-Sham density functional theory (DFT) calculations by employing Fermi-operator expansion of the Kohn-Sham Hamiltonian. The proposed approach splits the subspace containing the occupied eigenspace into a core subspace, spanned by the core eigenfunctions, and its complement, the valence subspace, and thereby enables an efficient computation of the Fermi-operator expansion by reducing the expansion to the valence-subspace projected Kohn-Sham Hamiltonian. The key ideas used in our approach are as follows: (i) employ Chebyshev filtering to compute a subspace containing the occupied states followed by a localization procedure to generate nonorthogonal localized functions spanning the Chebyshev-filtered subspace; (ii) compute the Kohn-Sham Hamiltonian projected onto the valence subspace; (iii) employ Fermi-operator expansion in terms of the valence-subspace projected Hamiltonian to compute the density matrix, electron density, and band energy. We demonstrate the accuracy and performance of the method on benchmark materials systems involving silicon nanoclusters up to 1330 electrons, a single gold atom, and a six-atom gold nanocluster. The benchmark studies on silicon nanoclusters revealed a staggering fivefold reduction in the Fermi-operator expansion polynomial degree by using the spectrum-splitting approach for accuracies in the ground-state energies of ˜10-4Ha/atom with respect to reference calculations. Further, numerical investigations on gold suggest that spectrum splitting is indispensable to achieve meaningful accuracies, while employing Fermi-operator expansion.

  20. Individual differences in explicit and implicit visuomotor learning and working memory capacity

    PubMed Central

    Christou, Antonios I.; Miall, R. Chris; McNab, Fiona; Galea, Joseph M.

    2016-01-01

    The theoretical basis for the association between high working memory capacity (WMC) and enhanced visuomotor adaptation is unknown. Visuomotor adaptation involves interplay between explicit and implicit systems. We examined whether the positive association between adaptation and WMC is specific to the explicit component of adaptation. Experiment 1 replicated the positive correlation between WMC and adaptation, but revealed this was specific to the explicit component of adaptation, and apparently driven by a sub-group of participants who did not show any explicit adaptation in the correct direction. A negative correlation was observed between WMC and implicit learning. Experiments 2 and 3 showed that when the task restricted the development of an explicit strategy, high WMC was no longer associated with enhanced adaptation. This work reveals that the benefit of high WMC is specifically linked to an individual’s capacity to use an explicit strategy. It also reveals an important contribution of individual differences in determining how adaptation is performed. PMID:27824129

  1. Attitude importance as a moderator of the relationship between implicit and explicit attitude measures.

    PubMed

    Karpinski, Andrew; Steinman, Ross B; Hilton, James L

    2005-07-01

    The authors examined attitude importance as a moderator of the relationship between the Implicit Association Test (IAT) and explicit attitude measures. In Study 1 (N = 194), as ratings of attitude importance regarding the 2000 presidential election increased, the strength of the relationship between a Bush-Gore IAT and explicit attitude measures also increased. Study 2 provided a conceptual replication of these results using attitudes toward Coke and Pepsi (N = 112). In addition, across both studies, explicit attitude measures were better predictors of deliberative behaviors than IAT scores. In Study 3 (N = 77), the authors examined the role of elaboration as a mechanism by which attitude importance may moderate IAT-explicit attitude correlations. As predicted, increased elaboration resulted in stronger IAT-explicit attitude correlations. Other possible mechanisms by which attitude importance may moderate the IAT-explicit attitude relationship also are discussed.

  2. All-electron all-virtual spinor space relativistic coupled-cluster calculations for molecules of heavy elements using contracted basis set: Prediction of atomization energy of PbH4*

    NASA Astrophysics Data System (ADS)

    Malli, Gulzari L.; Siegert, Martin; Turner, David P.

    All-electron all-virtual spinor space (AVSS) relativistic second order Møller-Plesset (RMP2), coupled-cluster singles doubles (RCCSD), RCCSD(T) (RCCSD plus the triple excitation correction included perturbationally) calculations are reported for tetrahedral (Td) PbH4 at various bond lengths using our finite contracted universal Gaussian basis set. Our relativistic calculations predict the RMP2, RCCSD, and RCCD(T) molecular correlation energy for PbH4 as -2.2563, -2.1917, and -2.2311 au, respectively. Ours are the first AVSS RMP2, RCCSD, and RCCSD(T) molecular calculations for electron correlation energy of the heavy element molecule PbH4. All-electron AVSS coupled-cluster calculations for the Pb atom are also reported and these were used (in conjunction with the corresponding molecular electron correlation energy calculations for PbH4) to predict atomization energy (Ae) of PbH4 at various levels of coupled-cluster electron correlation. Our predicted atomization energy for PbH4 (at the optimized bond length of 1.749 Å) with our Dirac-Fock, RMP2, RCCSD, and RCCSD(T) calculations is 5.73, 7.27, 11.24, and 11.62 eV, respectively. Neither such relativistic molecular correlation energy nor atomization energy has been reported so far for heavy polyatomic with 86 electrons. Calculation of relativistic molecular correlation energy is no more a nightmare, and bottlenecks are broken for the calculation of relativistic correlation as well as atomization energy for molecules of heavy elements.

  3. Large-scale all-electron density functional theory calculations using an enriched finite-element basis

    NASA Astrophysics Data System (ADS)

    Kanungo, Bikash; Gavini, Vikram

    2017-01-01

    We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that are constructed from the solution of the Kohn-Sham (KS) problem for single atoms. We term these numerical basis functions as enrichment functions, and the resultant basis as the enriched finite element basis. The compact support for the enrichment functions is obtained by using smooth cutoff functions, which enhances the conditioning and maintains the locality of the enriched finite element basis. The integrals involved in the evaluation of the discrete KS Hamiltonian and overlap matrix in the enriched finite element basis are computed using an adaptive quadrature grid that is constructed based on the characteristics of enrichment functions. Further, we propose an efficient scheme to invert the overlap matrix by using a blockwise matrix inversion in conjunction with special reduced-order quadrature rules, which is required to transform the discrete Kohn-Sham problem to a standard eigenvalue problem. Finally, we solve the resulting standard eigenvalue problem, in each self-consistent field iteration, by using a Chebyshev polynomial based filtering technique to compute the relevant eigenspectrum. We demonstrate the accuracy, efficiency, and parallel scalability of the proposed method on semiconducting and heavy-metallic systems of various sizes, with the largest system containing 8694 electrons. We obtain accuracies in the ground-state energies that are ˜1 mHa with reference ground-state energies employing classical finite element as well as Gaussian basis sets. Using the proposed formulation based on enriched finite element basis, for accuracies commensurate with chemical accuracy, we observe a staggering 50 -300 -fold reduction in the overall computational time when compared to classical finite element basis. Further, we find a

  4. Development of Implicit and Explicit Category Learning

    ERIC Educational Resources Information Center

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

    2011-01-01

    We present two studies that examined developmental differences in the implicit and explicit acquisition of category knowledge. College-attending adults consistently outperformed school-age children on two separate information-integration paradigms due to children's more frequent use of an explicit rule-based strategy. Accuracy rates were also…

  5. 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…

  6. 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)…

  7. 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…

  8. Quasi-explicit algebraic turbulence closures for compressible reacting flows

    NASA Astrophysics Data System (ADS)

    Adumitroaie, Virgil

    A consistent and complete set of quasi-explicit algebraic closures for turbulent reacting flows is proposed as approximate solutions to the full second order moment equations. Quasi-explicit algebraic scalar flux models that are valid for three-dimensional turbulent flows are derived from a hierarchy of second-order moment closures. The mathematical procedure is based on the Cayley-Hamilton theorem and is an extension of the scheme developed by Taulbee (1992). Several closures for the pressure-scalar gradient correlations are considered and explicit algebraic relations are provided for the velocity-scalar correlations in both non-reacting and reacting flows. In the latter, the role of the Damkohler number is exhibited in isothermal turbulent flows with nonpremixed reactants. The relationship between these closures and traditional models based on the linear gradient diffusion approximation is theoretically established. The results of model predictions are assessed via comparison with available laboratory data in turbulent jet flows. The development of the quasi-explicit algebraic models for Reynolds stresses, temperature fluxes and reacting scalar fluxes is extended to high-speed turbulent reacting flows under a density weighted average formalism. New closures are proposed for the pressure-strain and the pressure-scalar gradient correlations. These accommodate compressibility corrections subject to the magnitude of the turbulent Mach number, the density gradient, the pressure gradient and the mean dilatation effects. Non-reacting and reacting flows with heat release are considered. In the latter, a second-order irreversible chemical reactions in turbulent flows with initially segregated reactants is considered. The models are tested in simple compressible free-shear flows. Comparisons are made between the full second order moment computations and the algebraic closure predictions. For a mixing layer, experimental data are used to validate the predicted results.

  9. When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1-6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations.

    PubMed

    Lamiel-Garcia, Oriol; Ko, Kyoung Chul; Lee, Jin Yong; Bromley, Stefan T; Illas, Francesc

    2017-03-10

    All electron relativistic density functional theory (DFT) based calculations using numerical atom-centered orbitals have been carried out to explore the relative stability, atomic, and electronic structure of a series of stoichiometric TiO2 anatase nanoparticles explicitly containing up to 1365 atoms as a function of size and morphology. The nanoparticles under scrutiny exhibit octahedral or truncated octahedral structures and span the 1-6 nm diameter size range. Initial structures were obtained using the Wulff construction, thus exhibiting the most stable (101) and (001) anatase surfaces. Final structures were obtained from geometry optimization with full relaxation of all structural parameters using both generalized gradient approximation (GGA) and hybrid density functionals. Results show that, for nanoparticles of a similar size, octahedral and truncated octahedral morphologies have comparable energetic stabilities. The electronic structure properties exhibit a clear trend converging to the bulk values as the size of the nanoparticles increases but with a marked influence of the density functional employed. Our results suggest that electronic structure properties, and hence reactivity, for the largest anatase nanoparticles considered in this study will be similar to those exhibited by even larger mesoscale particles or by bulk systems. Finally, we present compelling evidence that anatase nanoparticles become effectively bulklike when reaching a size of ∼20 nm diameter.

  10. Implicit sequence learning with competing explicit cues.

    PubMed

    Jiménez, L; Méndez, C

    2001-05-01

    Previous research has shown that the expression of implicit sequence learning is eliminated in a choice reaction time task when an explicit cue allows participants to accurately predict the next stimulus (Cleeremans, 1997), but that two contingencies predicting the same outcome can be learned and expressed simultaneously when both of them remain implicit (Jiménez & Méndez, 1999). Two experiments tested the hypothesis that it is the deliberate use of explicit knowledge that produces the inhibitory effects over the expression of implicit sequence learning. However, the results of these experiments do not support this hypothesis, rather showing that implicit learning is acquired and expressed regardless of the influence of explicit knowledge. These results are interpreted as reinforcing the thesis about the automatic nature of both the acquisition and the expression of implicit sequence learning. The contradictory results reported by Cleeremans are attributed to a floor effect derived from the use of a special type of explicit cue.

  11. An Explicit Nonlinear Mapping for Manifold Learning.

    PubMed

    Qiao, Hong; Zhang, Peng; Wang, Di; Zhang, Bo

    2013-02-01

    Manifold learning is a hot research topic in the held of computer science and has many applications in the real world. A main drawback of manifold learning methods is, however, that there are no explicit mappings from the input data manifold to the output embedding. This prohibits the application of manifold learning methods in many practical problems such as classification and target detection. Previously, in order to provide explicit mappings for manifold learning methods, many methods have been proposed to get an approximate explicit representation mapping with the assumption that there exists a linear projection between the high-dimensional data samples and their low-dimensional embedding. However, this linearity assumption may be too restrictive. In this paper, an explicit nonlinear mapping is proposed for manifold learning, based on the assumption that there exists a polynomial mapping between the high-dimensional data samples and their low-dimensional representations. As far as we know, this is the hrst time that an explicit nonlinear mapping for manifold learning is given. In particular, we apply this to the method of locally linear embedding and derive an explicit nonlinear manifold learning algorithm, which is named neighborhood preserving polynomial embedding. Experimental results on both synthetic and real-world data show that the proposed mapping is much more effective in preserving the local neighborhood information and the nonlinear geometry of the high-dimensional data samples than previous work.

  12. Sleep enhances explicit recollection in recognition memory.

    PubMed

    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 an acontextual sense of familiarity. Both types of memory supposedly rely on distinct memory systems. Sleep is known to enhance the consolidation of memories, with the different sleep stages affecting different types of memory. In the present study, we used the process-dissociation procedure to compare the effects of sleep on estimates of explicit (recollection) and implicit (familiarity) memory formation on a word-list discrimination task. Subjects studied two lists of words before a 3-h retention interval of sleep or wakefulness, and recognition was tested afterward. The retention intervals were positioned either in the early night when sleep is dominated by slow-wave sleep (SWS), or in the late night, when sleep is dominated by REM sleep. Sleep enhanced explicit recognition memory, as compared with wakefulness (P < 0.05), whereas familiarity was not affected by sleep. Moreover, explicit recognition was particularly enhanced after sleep in the early-night retention interval, and especially when the words were presented with the same contextual features as during learning, i.e., in the same font (P < 0.05). The data indicate that in a task that allows separating the contribution of explicit and implicit memory, sleep particularly supports explicit memory formation. The mechanism of this effect appears to be linked to SWS.

  13. Probing protein environment in an enzymatic process: All-electron quantum chemical analysis combined with ab initio quantum mechanical/molecular mechanical modeling of chorismate mutase

    NASA Astrophysics Data System (ADS)

    Ishida, Toyokazu

    2008-09-01

    In this study, we investigated the electronic character of protein environment in enzymatic processes by performing all-electron QM calculations based on the fragment molecular orbital (FMO) method. By introducing a new computational strategy combining all-electron QM analysis with ab initio QM/MM modeling, we investigated the details of molecular interaction energy between a reactive substrate and amino acid residues at a catalytic site. For a practical application, we selected the chorismate mutase catalyzed reaction as an example. Because the computational time required to perform all-electron QM reaction path searches was very large, we employed the ab initio QM/MM modeling technique to construct reliable reaction profiles and performed all-electron FMO calculations for the selected geometries. The main focus of the paper is to analyze the details of electrostatic stabilization, which is considered to be the major feature of enzymatic catalyses, and to clarify how the electronic structure of proteins is polarized in response to the change in electron distribution of the substrate. By performing interaction energy decomposition analysis from a quantum chemical viewpoint, we clarified the relationship between the location of amino acid residues on the protein domain and the degree of electronic polarization of each residue. In particular, in the enzymatic transition state, Arg7, Glu78, and Arg90 are highly polarized in response to the delocalized electronic character of the substrate, and as a result, a large amount of electrostatic stabilization energy is stored in the molecular interaction between the enzyme and the substrate and supplied for transition state stabilization.

  14. Probing protein environment in an enzymatic process: All-electron quantum chemical analysis combined with ab initio quantum mechanical/molecular mechanical modeling of chorismate mutase.

    PubMed

    Ishida, Toyokazu

    2008-09-28

    In this study, we investigated the electronic character of protein environment in enzymatic processes by performing all-electron QM calculations based on the fragment molecular orbital (FMO) method. By introducing a new computational strategy combining all-electron QM analysis with ab initio QM/MM modeling, we investigated the details of molecular interaction energy between a reactive substrate and amino acid residues at a catalytic site. For a practical application, we selected the chorismate mutase catalyzed reaction as an example. Because the computational time required to perform all-electron QM reaction path searches was very large, we employed the ab initio QM/MM modeling technique to construct reliable reaction profiles and performed all-electron FMO calculations for the selected geometries. The main focus of the paper is to analyze the details of electrostatic stabilization, which is considered to be the major feature of enzymatic catalyses, and to clarify how the electronic structure of proteins is polarized in response to the change in electron distribution of the substrate. By performing interaction energy decomposition analysis from a quantum chemical viewpoint, we clarified the relationship between the location of amino acid residues on the protein domain and the degree of electronic polarization of each residue. In particular, in the enzymatic transition state, Arg7, Glu78, and Arg90 are highly polarized in response to the delocalized electronic character of the substrate, and as a result, a large amount of electrostatic stabilization energy is stored in the molecular interaction between the enzyme and the substrate and supplied for transition state stabilization.

  15. 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.

  16. Spatially explicit analyses unveil density dependence.

    PubMed Central

    Veldtman, Ruan; McGeoch, Melodie A.

    2004-01-01

    Density-dependent processes are fundamental in the understanding of species population dynamics. Whereas the benefits of considering the spatial dimension in population biology are widely acknowledged, the implications of doing so for the statistical detection of spatial density dependence have not been examined. The outcome of traditional tests may therefore differ from those that include ecologically relevant locational information on both the prey species and natural enemy. Here, we explicitly incorporate spatial information on individual counts when testing for density dependence between an insect herbivore and its parasitoids. The spatially explicit approach used identified significant density dependence more frequently and in different instances than traditional methods. The form of density dependence detected also differed between methods. These results demonstrate that the explicit consideration of patch location in density-dependence analyses is likely to significantly alter current understanding of the prevalence and form of spatial density dependence in natural populations. PMID:15590593

  17. Does explicit expectation really affect preparation?

    PubMed

    Umbach, Valentin J; Schwager, Sabine; Frensch, Peter A; Gaschler, Robert

    2012-01-01

    Expectation enables preparation for an upcoming event and supports performance if the anticipated situation occurs, as manifested in behavioral effects (e.g., decreased RT). However, demonstrating coincidence between expectation and preparation is not sufficient for attributing a causal role to the former. The content of explicit expectation may simply reflect the present preparation state. We targeted this issue by experimentally teasing apart demands for preparation and explicit expectations. Expectations often originate from our experience: we expect that events occurring with a high frequency in the past are more likely to occur again. In addition to expectation, other task demands can feed into action preparation. In four experiments, frequency-based expectation was pitted against a selective response deadline. In a three-choice reaction time task, participants responded to stimuli that appeared with varying frequency (60, 30, 10%). Trial-by-trial stimulus expectations were either captured via verbal predictions or induced by visual cues. Predictions as well as response times quickly conformed to the variation in stimulus frequency. After two (of five) experimental blocks we forced participants by selective time pressure to respond faster to a less frequent stimulus. Therefore, participants had to prepare for one stimulus (medium frequency) while often explicitly expecting a different one (high frequency). Response times for the less frequent stimulus decreased immediately, while explicit expectations continued to indicate the (unchanged) presentation frequencies. Explicit expectations were thus not just reflecting preparation. In fact, participants responded faster when the stimulus matched the trial-wise expectations, even when task demands discouraged their use. In conclusion, we argue that explicit expectation feeds into preparatory processes instead of being a mere by-product.

  18. 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…

  19. A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set

    NASA Astrophysics Data System (ADS)

    Rangel, T.; Caliste, D.; Genovese, L.; Torrent, M.

    2016-11-01

    We present a Projector Augmented-Wave (PAW) method based on a wavelet basis set. We implemented our wavelet-PAW method as a PAW library in the ABINIT package [http://www.abinit.org] and into BigDFT [http://www.bigdft.org]. We test our implementation in prototypical systems to illustrate the potential usage of our code. By using the wavelet-PAW method, we can simulate charged and special boundary condition systems with frozen-core all-electron precision. Furthermore, our work paves the way to large-scale and potentially order- N simulations within a PAW method.

  20. Why Explicit Knowledge Cannot Become Implicit Knowledge

    ERIC Educational Resources Information Center

    VanPatten, Bill

    2016-01-01

    In this essay, I review one of the conclusions in Lindseth (2016) published in "Foreign Language Annals." That conclusion suggests that explicit learning and practice (what she called form-focused instruction) somehow help the development of implicit knowledge (or might even become implicit knowledge). I argue for a different…

  1. Children's Tacit and Explicit Understandings of Dinosaurs.

    ERIC Educational Resources Information Center

    Barba, Robertta H.

    The purpose of this cross-age study was to investigate elementary students' (N=120) tacit and explicit understandings of dinosaurs. Detailed analysis of audiotaped interviews of children's performance during a Piagetian-type clinical interview suggests that children's conceptual understandings of dinosaurs are first developed at a tacit level from…

  2. 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…

  3. 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…

  4. 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…

  5. Uncertainty in spatially explicit animal dispersal models

    USGS Publications Warehouse

    Mooij, Wolf M.; DeAngelis, Donald L.

    2003-01-01

    Uncertainty in estimates of survival of dispersing animals is a vexing difficulty in conservation biology. The current notion is that this uncertainty decreases the usefulness of spatially explicit population models in particular. We examined this problem by comparing dispersal models of three levels of complexity: (1) an event-based binomial model that considers only the occurrence of mortality or arrival, (2) a temporally explicit exponential model that employs mortality and arrival rates, and (3) a spatially explicit grid-walk model that simulates the movement of animals through an artificial landscape. Each model was fitted to the same set of field data. A first objective of the paper is to illustrate how the maximum-likelihood method can be used in all three cases to estimate the means and confidence limits for the relevant model parameters, given a particular set of data on dispersal survival. Using this framework we show that the structure of the uncertainty for all three models is strikingly similar. In fact, the results of our unified approach imply that spatially explicit dispersal models, which take advantage of information on landscape details, suffer less from uncertainly than do simpler models. Moreover, we show that the proposed strategy of model development safeguards one from error propagation in these more complex models. Finally, our approach shows that all models related to animal dispersal, ranging from simple to complex, can be related in a hierarchical fashion, so that the various approaches to modeling such dispersal can be viewed from a unified perspective.

  6. How localized is ``local?'' Efficiency vs. accuracy of O(N) domain decomposition in local orbital based all-electron electronic structure theory

    NASA Astrophysics Data System (ADS)

    Havu, Vile; Blum, Volker; Scheffler, Matthias

    2007-03-01

    Numeric atom-centered local orbitals (NAO) are efficient basis sets for all-electron electronic structure theory. The locality of NAO's can be exploited to render (in principle) all operations of the self-consistency cycle O(N). This is straightforward for 3D integrals using domain decomposition into spatially close subsets of integration points, enabling critical computational savings that are effective from ˜tens of atoms (no significant overhead for smaller systems) and make large systems (100s of atoms) computationally feasible. Using a new all-electron NAO-based code,^1 we investigate the quantitative impact of exploiting this locality on two distinct classes of systems: Large light-element molecules [Alanine-based polypeptide chains (Ala)n], and compact transition metal clusters. Strict NAO locality is achieved by imposing a cutoff potential with an onset radius rc, and exploited by appropriately shaped integration domains (subsets of integration points). Conventional tight rc<= 3å have no measurable accuracy impact in (Ala)n, but introduce inaccuracies of 20-30 meV/atom in Cun. The domain shape impacts the computational effort by only 10-20 % for reasonable rc. ^1 V. Blum, R. Gehrke, P. Havu, V. Havu, M. Scheffler, The FHI Ab Initio Molecular Simulations (aims) Project, Fritz-Haber-Institut, Berlin (2006).

  7. Cognitive conflict without explicit conflict monitoring in a dynamical agent.

    PubMed

    Ward, Robert; Ward, Ronnie

    2006-11-01

    We examine mechanisms for resolving cognitive conflict in an embodied, situated, and dynamic agent, developed through an evolutionary learning process. The agent was required to solve problems of response conflict in a dual-target "catching" task, focusing response on one of the targets while ignoring the other. Conflict in the agent was revealed at the behavioral level in terms of increased latencies to the second target. This behavioral interference was correlated to peak violations of the network's stable state equation. At the level of the agent's neural network, peak violations were also correlated to periods of disagreement in source inputs to the agent's motor effectors. Despite observing conflict at these numerous levels, we did not find any explicit conflict monitoring mechanisms within the agent. We instead found evidence of a distributed conflict management system, characterized by competitive sources within the network. In contrast to the conflict monitoring hypothesis [Botvinick, M. M., Braver, T. S., Barch, D. M., Carter, C. S., & Cohen, J. D. (2001). Conflict monitoring and cognitive control. Psychological Review, 108(3), 624-652], this agent demonstrates that resolution of cognitive conflict does not require explicit conflict monitoring. We consider the implications of our results for the conflict monitoring hypothesis.

  8. Teleoperations with shared explicit contact force control

    NASA Astrophysics Data System (ADS)

    Caiti, Andrea; Cannata, Giorgio; Casalino, Giuseppe; Reto, Simone

    1997-12-01

    In this paper the development of a master-slave robotics system is presented. This development is part of a research project devoted to the intelligent automation of in-service inspection of welded seams in nuclear plants using non- destructive ultrasonic based techniques. The main feature of the system is a shared explicit control scheme of the contact force during the interaction of the end-effector with the remote environment. This unilateral master-slave operational scheme does not suffer from the drawbacks of the bilateral force reflection based implementation. Moreover it avoids the operator from damaging the remote manipulator during wrong maneuvers due to imperfect video feedback. The paper describes the control structure applied (belonging to the class of explicit force control) and the hardware-software architecture of the system. Experimental results are given on the Ansaldo Olasand manipulator.

  9. Extrapolated stabilized explicit Runge-Kutta methods

    NASA Astrophysics Data System (ADS)

    Martín-Vaquero, J.; Kleefeld, B.

    2016-12-01

    Extrapolated Stabilized Explicit Runge-Kutta methods (ESERK) are proposed to solve multi-dimensional nonlinear partial differential equations (PDEs). In such methods it is necessary to evaluate the function nt times per step, but the stability region is O (nt2). Hence, the computational cost is O (nt) times lower than for a traditional explicit algorithm. In that way stiff problems can be integrated by the use of simple explicit evaluations in which case implicit methods usually had to be used. Therefore, they are especially well-suited for the method of lines (MOL) discretizations of parabolic nonlinear multi-dimensional PDEs. In this work, first s-stages first-order methods with extended stability along the negative real axis are obtained. They have slightly shorter stability regions than other traditional first-order stabilized explicit Runge-Kutta algorithms (also called Runge-Kutta-Chebyshev codes). Later, they are used to derive nt-stages second- and fourth-order schemes using Richardson extrapolation. The stability regions of these fourth-order codes include the interval [ - 0.01nt2, 0 ] (nt being the number of total functions evaluations), which are shorter than stability regions of ROCK4 methods, for example. However, the new algorithms neither suffer from propagation of errors (as other Runge-Kutta-Chebyshev codes as ROCK4 or DUMKA) nor internal instabilities. Additionally, many other types of higher-order (and also lower-order) methods can be obtained easily in a similar way. These methods also allow adaptation of the length step with no extra cost. Hence, the stability domain is adapted precisely to the spectrum of the problem at the current time of integration in an optimal way, i.e., with minimal number of additional stages. We compare the new techniques with other well-known algorithms with good results in very stiff diffusion or reaction-diffusion multi-dimensional nonlinear equations.

  10. Design of lattice proteins with explicit solvent

    NASA Astrophysics Data System (ADS)

    Salvi, G.; Mölbert, S.; de Los Rios, P.

    2002-12-01

    Protein design is important to develop new drugs. As such, a knowledge of the correct model to use to design novel proteins is of the utmost importance. Here we show that a simple model where the solvent degrees of freedom are (semi)explicitly taken into account performs better than other existing models when compared to real data. Some consequences on the criteria to be used for protein design are discussed.

  11. 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

  12. 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.

    1993-01-01

    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.

  13. 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.

  14. 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

  15. Sleep promotes offline enhancement of an explicitly learned discrete but not an explicitly learned continuous task

    PubMed Central

    Siengsukon, Catherine F; Al-Sharman, Alham

    2011-01-01

    Background Healthy young individuals benefit from sleep to promote offline enhancement of a variety of explicitly learned discrete motor tasks. It remains unknown if sleep will promote learning of other types of explicit tasks. The purpose of this study is to verify the role of sleep in learning an explicitly instructed discrete motor task and to determine if participants who practice an explicitly instructed continuous tracking task demonstrate sleep-dependent offline learning of this task. Methods In experiment 1, 28 healthy young adults (mean age 25.6 ± 3.8 years) practiced a serial reaction time (SRT) task at either 8 am (SRT no-sleep group) or 8 pm (SRT sleep group) and underwent retention testing 12 ± 1 hours later. In experiment 2, 20 healthy young individuals (mean age 25.6 ± 3.3 years) practiced a continuous tracking task and were similarly divided into a no-sleep (continuous tracking no-sleep group) or sleep group (continuous tracking sleep group). Individuals in both experiments were provided with explicit instruction on the presence of a sequence in their respective task prior to practice. Results Individuals in the SRT sleep group demonstrated a significant offline reduction in reaction time whereas the SRT no-sleep group did not. Results for experiment 1 provide concurrent evidence that explicitly learned discrete tasks undergo sleep-dependent offline enhancement. Individuals in the continuous tracking sleep group failed to demonstrate a significant offline reduction in tracking error. However, the continuous tracking no-sleep group did demonstrate a significant offline improvement in performance. Results for experiment 2 indicate that sleep is not critical for offline enhancement of an explicit learned continuous task. Conclusion The findings that individuals who practiced an explicitly instructed discrete task experienced sleep-dependent offline learning while those individuals who practiced an explicitly instructed continuous task did not may be

  16. Explicit field realizations of W algebras

    NASA Astrophysics Data System (ADS)

    Wei, Shao-Wen; Liu, Yu-Xiao; Zhang, Li-Jie; Ren, Ji-Rong

    2009-06-01

    The fact that certain nonlinear W2,s algebras can be linearized by the inclusion of a spin-1 current can provide a simple way to realize W2,s algebras from linear W1,2,s algebras. In this paper, we first construct the explicit field realizations of linear W1,2,s algebras with double scalar and double spinor, respectively. Then, after a change of basis, the realizations of W2,s algebras are presented. The results show that all these realizations are Romans-type realizations.

  17. 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.

  18. 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

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

    PubMed

    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.

  20. 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.

  1. 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.

  2. 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.

  3. 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…

  4. 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…

  5. Making explicit the contention in hospice care.

    PubMed

    Moon, Paul J

    At the core of hospice remains the defining nature of mortals tending to other mortals facing diagnosed terminality. Such situations are pregnant with meanings. As mortals are subjective beings, social engagements become inundated with meaning differences. This alludes to the inescapable occurrence of collisions and conflicts in meaning. It would behoove us to make explicit the contention that exists in hospice care, given that death is the nonnegotiable outcome to be diversely faced by all involved persons whose lived approaches related to death issues may characteristically lack unanimity. Toward elucidating the inherently contentious nature of hospice care, the dynamical influence of external forces that overlie thanatological matters in society and the complex human dynamic in hospice care situations are discussed. Practice suggestions for hospice staff are offered.

  6. Explicit 2-D Hydrodynamic FEM Program

    SciTech Connect

    Lin, Jerry

    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. The 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.

  7. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2014-08-01

    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.

  9. Measuring Mentalizing Ability: A Within-Subject Comparison between an Explicit and Implicit Version of a Ball Detection Task

    PubMed Central

    Nijhof, Annabel D.; Brass, Marcel; Bardi, Lara; Wiersema, Jan R.

    2016-01-01

    The concept of mentalizing has been widely studied, but almost exclusively through tasks with explicit instructions. Recent studies suggest that people also mentalize on a more implicit level. However, to our knowledge, no study to date has directly contrasted the effects of implicit and explicit mentalizing processes on an implicit dependent measure within-subjects. We implemented this by using two versions of an object detection task, differing only on secondary catch questions. We hypothesized that if explicit mentalizing relies on complementary processes beyond those underlying implicit mentalizing, this would be reflected in enhanced belief effects in the explicit version. Twenty-eight healthy adults watched movies in which, during the first phase, both they themselves and another agent formed a belief about the location of a ball, and although irrelevant, these beliefs could influence their ball detection reaction times in the second phase. After this response phase, there were occasional catch questions that were different for the explicit and implicit task version. Finally, self-report measures of autism spectrum disorder (ASD) symptomatology were included, as the literature suggests that ASD is related to a specific deficit in implicit mentalizing. Both in the explicit and implicit version, belief conditions had a significant effect on reaction times, with responses being slower when neither the participant nor the other agent expected the ball to be present compared to all other conditions. Importantly, after the implicit version, participants reported no explicit mentalizing awareness. In our neurotypical sample, ASD symptoms were not found to correlate with either explicit or implicit mentalizing. In conclusion, the reaction time patterns in the explicit and implicit version of the task show strikingly similar effects of mentalizing, indicating that participants processed beliefs to the same extent regardless of whether they mentalized explicitly or

  10. Positive associations among interpersonal contact, motivation, and implicit and explicit attitudes toward gay men.

    PubMed

    Lemm, Kristi M

    2006-01-01

    A correlational study explored the role of intergroup contact and motivation to respond without prejudice on heterosexuals' expression of explicit and implicit (unconscious) bias against gay men. Participants who reported having more relationships and closer relationships with gay, lesbian, or bisexual people tended to exhibit more favorable attitudes toward gay men on implicit as well as explicit attitude measures. Attitudes were also related to self-reported motivation to be non-prejudiced, including motivation stemming from sources internal as well as external to the individual. Multiple regression analyses showed that contact and motivation explain unique variance in attitude but that motivation is a relatively stronger predictor. The results are interpreted to suggest that implicit and explicit prejudice may be reduced through motivation coupled with positive contact experiences.

  11. Mapping explicit social motives of achievement, power, and affiliation onto the five-factor model of personality.

    PubMed

    Engeser, Stefan; Langens, Thomas

    2010-08-01

    Previous research has shown that explicit motives are meaningfully related to the five-factor model of personality. The present study extends this research by using different measures of the explicit social motives of achievement, power and affiliation, and by employing measures of both approach and avoidance of these motives. Correlational and factor analyses demonstrated that explicit motives of achievement, power, and affiliation, both approach and avoidance components of these motives, can be consistently mapped onto personality trait measures of the five-factor model. Implications of this general finding, along with some exceptions, are discussed with regard to further research.

  12. Reactive Force Fields via Explicit Valency

    NASA Astrophysics Data System (ADS)

    Kale, Seyit

    Computational simulations are invaluable in elucidating the dynamics of biological macromolecules. Unfortunately, reactions present a fundamental challenge. Calculations based on quantum mechanics can predict bond formation and rupture; however they suffer from severe length- and time-limitations. At the other extreme, classical approaches provide orders of magnitude faster simulations; however they regard chemical bonds as immutable entities. A few exceptions exist, but these are not always trivial to adopt for routine use. We bridge this gap by providing a novel, pseudo-classical approach, based on explicit valency. We unpack molecules into valence electron pairs and atomic cores. Particles bear ionic charges and interact via pairwise-only potentials. The potentials are informed of quantum effects in the short-range and obey dissociation limits in the long-range. They are trained against a small set of isolated species, including geometries and thermodynamics of small hydrides and of dimers formed by them. The resulting force field captures the essentials of reactivity, polarizability and flexibility in a simple, seamless setting. We call this model LEWIS, after the chemical theory that inspired the use of valence pairs. Following the introduction in Chapter 1, we initially focus on the properties of water. Chapter 2 considers gas phase clusters. To transition to the liquid phase, Chapter 3 describes a novel pairwise long-range compensation that performs comparably to infinite lattice summations. The approach is suited to ionic solutions in general. In Chapters 4 and 5, LEWIS is shown to correctly predict the dipolar and quadrupolar response in bulk liquid, and can accommodate proton transfers in both acid and base. Efficiency permits the study of proton defects at dilutions not accessible to experiment or quantum mechanics. Chapter 6 discusses explicit valency approaches in other hydrides, forming the basis of a reactive organic force field. Examples of simple

  13. Refinement of protein structures in explicit solvent.

    PubMed

    Linge, Jens P; Williams, Mark A; Spronk, Christian A E M; Bonvin, Alexandre M J J; Nilges, Michael

    2003-02-15

    We present a CPU efficient protocol for refinement of protein structures in a thin layer of explicit solvent and energy parameters with completely revised dihedral angle terms. Our approach is suitable for protein structures determined by theoretical (e.g., homology modeling or threading) or experimental methods (e.g., NMR). In contrast to other recently proposed refinement protocols, we put a strong emphasis on consistency with widely accepted covalent parameters and computational efficiency. We illustrate the method for NMR structure calculations of three proteins: interleukin-4, ubiquitin, and crambin. We show a comparison of their structure ensembles before and after refinement in water with and without a force field energy term for the dihedral angles; crambin was also refined in DMSO. Our results demonstrate the significant improvement of structure quality by a short refinement in a thin layer of solvent. Further, they show that a dihedral angle energy term in the force field is beneficial for structure calculation and refinement. We discuss the optimal weight for the energy constant for the backbone angle omega and include an extensive discussion of meaning and relevance of the calculated validation criteria, in particular root mean square Z scores for covalent parameters such as bond lengths.

  14. Development of explicit criteria for cholecystectomy

    PubMed Central

    Quintana, J; Cabriada, J; d Lopez; Varona, M; Oribe, V; Barrios, B; Arostegui, I; Bilbao, A

    2002-01-01

    Objective: Consensus development techniques were used in the late 1980s to create explicit criteria for the appropriateness of cholecystectomy. New diagnostic and treatment techniques have been developed in the last decade, so an updated appropriateness of indications tool was developed for cholecystectomy in patients with non-malignant diseases. The validity and reliability of panel results using this tool were tested. Methods: Criteria were developed using a modified Delphi panel judgement process. The level of agreement between the panellists (six gastroenterologists and six surgeons) was analysed and the ratings were compared with those of a second different panel using weighted kappa statistics. Results: The results of the main panel were presented as a decision tree. Of the 210 scenarios evaluated by the main panel in the second round, 51% were found appropriate, 26% uncertain, and 23% inappropriate. Agreement was achieved in 54% of the scenarios and disagreement in 3%. Although the gastroenterologists tended to score fewer scenarios as appropriate, as a group they did not differ from the surgeons. Comparison of the ratings of the main panel with those of a second panel resulted in a weighted kappa statistic of 0.75. Conclusions: The parameters tested showed acceptable validity and reliability results for an evaluation tool. These results support the use of this algorithm as a screening tool for assessing the appropriateness of cholecystectomy. PMID:12468691

  15. 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.…

  16. Spatially explicit modeling in ecology: A review

    USGS Publications Warehouse

    DeAngelis, Donald L.; Yurek, Simeon

    2017-01-01

    The use of spatially explicit models (SEMs) in ecology has grown enormously in the past two decades. One major advancement has been that fine-scale details of landscapes, and of spatially dependent biological processes, such as dispersal and invasion, can now be simulated with great precision, due to improvements in computer technology. Many areas of modeling have shifted toward a focus on capturing these fine-scale details, to improve mechanistic understanding of ecosystems. However, spatially implicit models (SIMs) have played a dominant role in ecology, and arguments have been made that SIMs, which account for the effects of space without specifying spatial positions, have an advantage of being simpler and more broadly applicable, perhaps contributing more to understanding. We address this debate by comparing SEMs and SIMs in examples from the past few decades of modeling research. We argue that, although SIMs have been the dominant approach in the incorporation of space in theoretical ecology, SEMs have unique advantages for addressing pragmatic questions concerning species populations or communities in specific places, because local conditions, such as spatial heterogeneities, organism behaviors, and other contingencies, produce dynamics and patterns that usually cannot be incorporated into simpler SIMs. SEMs are also able to describe mechanisms at the local scale that can create amplifying positive feedbacks at that scale, creating emergent patterns at larger scales, and therefore are important to basic ecological theory. We review the use of SEMs at the level of populations, interacting populations, food webs, and ecosystems and argue that SEMs are not only essential in pragmatic issues, but must play a role in the understanding of causal relationships on landscapes.

  17. Explicit results for the anomalous three point function and non-renormalization theorems

    NASA Astrophysics Data System (ADS)

    Jegerlehner, F.; Tarasov, O. V.

    2006-08-01

    Two-loop corrections for the < VVA > correlator of the singlet axial and vector currents in QCD are calculated in the chiral limit for arbitrary momenta. Explicit calculations confirm the non-renormalization theorems derived recently by Vainshtein [A. Vainshtein, Phys. Lett. B 569 (2003) 187] and Knecht et al. [M. Knecht, S. Peris, M. Perrottet, E. de Rafael, JHEP 0403 (2004) 035]. We find that as in the one-loop case also at two loops the < VVA > correlator has only three independent form-factors instead of four. From the explicit results we observe that the two-loop correction to the correlator is equal to the one-loop result times the constant factor C2 (R)αs / π in the MSbar scheme. This holds for the full correlator, for the anomalous longitudinal as well as for the non-anomalous transversal amplitudes. The finite overall αs dependent constant has to be normalized away by renormalizing the axial current according to Witten's algebraic/geometrical constraint on the anomalous Ward identity [ < VV ∂ A > correlator]. Our observations, together with known facts, suggest that in perturbation theory the < VVA > correlator is proportional to the one-loop term to all orders and that the non-renormalization theorem of the Adler-Bell-Jackiw anomaly carries over to the full correlator.

  18. 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

  19. Explicit inertial range renormalization theory in a model for turbulent diffusion

    NASA Astrophysics Data System (ADS)

    Majda, Andrew J.

    1993-11-01

    The inertial range for a statistical turbulent velocity field consists of those scales that are larger than the dissipation scale but smaller than the integral scale. Here the complete scale-invariant explicit inertial range renormalization theory for all the higher-order statistics of a diffusing passive scalar is developed in a model which, despite its simplicity, involves turbulent diffusion by statistical velocity fields with arbitrarily many scales, infrared divergence, long-range spatial correlations, and rapid fluctuations in time-such velocity fields retain several characteristic features of those in fully developed turbulence. The main tool in the development of this explicit renormalization theory for the model is an exact quantum mechanical analogy which relates higher-order statistics of the diffusing scalar to the properties of solutions of a family of N- body parabolic quantum problems. The canonical inertial range renormalized statistical fixed point is developed explicitly here as a function of the velocity spectral parameter ɛ, which measures the strength of the infrared divergence: for ɛ<2, mean-field behavior in the inertial range occurs with Gaussian statistical behavior for the scalar and standard diffusive scaling laws; for ɛ>2 a phase transition occurs to a fixed point with anomalous inertial range scaling laws and a non-Gaussian renormalized statistical fixed point. Several explicit connections between the renormalization theory in the model and intermediate asymptotics are developed explicitly as well as links between anomalous turbulent decay and explicit spectral properties of Schrödinger operators. The differences between this inertial range renormalization theory and the earlier theories for large-scale eddy diffusivity developed by Avellaneda and the author in such models are also discussed here.

  20. 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.

  1. 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.

  2. 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.

  3. 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…

  4. "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…

  5. 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;…

  6. 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…

  7. 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,…

  8. Functional differences between statistical learning with and without explicit training

    PubMed Central

    Reber, Paul J.; Paller, Ken A.

    2015-01-01

    Humans are capable of rapidly extracting regularities from environmental input, a process known as statistical learning. This type of learning typically occurs automatically, through passive exposure to environmental input. The presumed function of statistical learning is to optimize processing, allowing the brain to more accurately predict and prepare for incoming input. In this study, we ask whether the function of statistical learning may be enhanced through supplementary explicit training, in which underlying regularities are explicitly taught rather than simply abstracted through exposure. Learners were randomly assigned either to an explicit group or an implicit group. All learners were exposed to a continuous stream of repeating nonsense words. Prior to this implicit training, learners in the explicit group received supplementary explicit training on the nonsense words. Statistical learning was assessed through a speeded reaction-time (RT) task, which measured the extent to which learners used acquired statistical knowledge to optimize online processing. Both RTs and brain potentials revealed significant differences in online processing as a function of training condition. RTs showed a crossover interaction; responses in the explicit group were faster to predictable targets and marginally slower to less predictable targets relative to responses in the implicit group. P300 potentials to predictable targets were larger in the explicit group than in the implicit group, suggesting greater recruitment of controlled, effortful processes. Taken together, these results suggest that information abstracted through passive exposure during statistical learning may be processed more automatically and with less effort than information that is acquired explicitly. PMID:26472644

  9. Thalamic volume deficit contributes to procedural and explicit memory impairment in HIV infection with primary alcoholism comorbidity.

    PubMed

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

    2014-12-01

    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.

  10. Density functional study on a light-harvesting carotenoid-porphyrin-C60 molecular triad in explicit solvent

    NASA Astrophysics Data System (ADS)

    Diaz, Carlos; Baruah, Tunna; Zope, Rajendra

    We investigate the effect of solvent on the electronic structure of a biomimetic molecular triad that shows photoinduced charge transfer in laboratory. The supramolecular triad contains three different units - C60, porphyrin, and beta-carotenoid. We have performed classical molecular dynamics simulation of the triad surrounded by 15000 water molecules using NAMD for 20 nanoseconds. Subsequently, we performed an all-electron density functional calculations (DFT) using large basis sets on the 50 snap-shots taken from the molecular dynamics simulation. The solvent effects in the DFT calculations are treated using both the explicit water molecules as well as using the point charge representation of water. The excitation energies and absorption spectra show that the polar solvent induces significant changes in the electronic structure of the triad.

  11. 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)

  12. The effect of explicit financial incentives on physician behavior.

    PubMed

    Armour, B S; Pitts, M M; Maclean, R; Cangialose, C; Kishel, M; Imai, H; Etchason, J

    2001-05-28

    Managed care organizations use explicit financial incentives to influence physicians' use of resources. This has contributed to concerns regarding conflicts of interest for physicians and adverse effects on the quality of patient care. In light of recent publicized legislative and legal battles about this issue, we reviewed the literature and analyzed studies that examine the effect of these explicit financial incentives on the behavior of physicians. The method used to undertake the literature review followed the approach set forth in the Cochrane Collaboration handbook. Our literature review revealed a paucity of data on the effect of explicit financial incentives. Based on this limited evidence, explicit incentives that place individual physicians at financial risk appear to be effective in reducing physician resource use. However, the empirical evidence regarding the effectiveness of bonus payments on physician resource use is mixed. Similarly, our review revealed mixed effects of the influence of explicit financial incentives on the quality of patient care. The effect of explicit financial incentives on physician behavior is complicated by a lack of understanding of the incentive structure by the managed care organization and the physician. The lack of a universally acceptable definition of quality renders it important that future researchers identify the term explicitly.

  13. 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

  14. 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

  15. Automatic brain response to facial emotion as a function of implicitly and explicitly measured extraversion.

    PubMed

    Suslow, T; Kugel, H; Reber, H; Bauer, J; Dannlowski, U; Kersting, A; Arolt, V; Heindel, W; Ohrmann, P; Egloff, B

    2010-04-28

    Extraversion/introversion is a basic dimension of personality that describes individual differences in social behavior and sensory sensitivity. Previous neuroimaging research exclusively relied on self reports for assessing personality traits. In recent years, implicit measures of personality have been developed that aim at assessing the implicit self-concept of personality and complement self report instruments which are thought to measure aspects of the explicit self-concept of personality. In the present study functional magnetic resonance imaging was used to examine automatic brain reactivity to facial expression as a function of both implicitly and explicitly measured extraversion in 30 healthy women. Sad, happy, and neutral faces were presented for 33 ms masked by neutral faces beside a no face control condition. Subjects evaluated the briefly shown neutral mask faces. The Implicit Association Test (IAT) and the NEO Five-Factor Inventory (NEO-FFI) were applied as measures of extraversion which were not correlated in our sample. IAT extraversion was negatively correlated with automatic reactivity of the caudate head, thalamus, and inferior frontal cortex to sad faces. NEO-FFI extraversion was negatively correlated with response of the inferior frontal cortex and putamen to sad faces. For masked happy faces, an inverse correlation of the IAT effect for extraversion with activation of the caudate head and superior parietal lobule was observed. NEO-FFI extraversion was inversely correlated with the response of the thalamus to happy faces. Neither NEO-FFI extraversion nor IAT effect were significantly related to brain response to masked neutral faces (compared to the no face condition). Taken together, a specific heightened responsivity of the fronto-striatal-thalamic circuit to facial emotions which are arousing stimuli might underlie introverts' preference for avoiding social interactions. Research on the neurobiology of extraversion could benefit from the

  16. Abnormalities in gray and white matter volumes associated with explicit memory dysfunction in patients with generalized anxiety disorder.

    PubMed

    Moon, Chung-Man; Jeong, Gwang-Woo

    2017-03-01

    Background The neuroanatomical abnormalities associated with behavioral dysfunction on explicit memory in patients generalized anxiety disorder (GAD) have not yet been clearly identified. Purpose To investigate the regional gray matter (GM) and white matter (WM) volume alterations over the whole brain in patients with GAD, as well as the correlation between the brain structural abnormality and explicit memory dysfunction. Material and Methods Twenty patients with GAD and 20 healthy controls matched for age, sex, and education level underwent high-resolution T1-weighted magnetic resonance imaging (MRI). The participants performed the explicit memory tasks with the neutral and anxiety-inducing words. Results Patients with GAD showed significantly reduced GM volumes in the midbrain (MB), thalamus, hippocampus (Hip), insula, and superior temporal gyrus (STG); and reduced WM volumes in the MB, anterior limb of the internal capsule (ALIC), dorsolateral prefrontal cortex (DLPFC), and precentral gyrus (PrG). It is important to note that the GM volume of the Hip and the WM volume of the DLPFC were positively correlated with the recognition accuracy (%) in the explicit memory tasks with neutral and anxiety-inducing words, respectively. On the other hand, the WM volume of the PrG was negatively correlated with the reaction time in the same memory tasks. Conclusion This study demonstrated the regional volume changes on whole-brain GM and WM and the correlation between the brain structural alteration and explicit memory dysfunction in GAD patients. These findings would be helpful to understand the association between the brain structure abnormality and the functional deficit in the explicit memory in GAD.

  17. 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.

  18. Dopamine D2 receptor density in the limbic striatum is related to implicit but not explicit movement sequence learning.

    PubMed

    Karabanov, Anke; Cervenka, Simon; de Manzano, Orjan; Forssberg, Hans; Farde, Lars; Ullén, Fredrik

    2010-04-20

    A large body of literature suggests that motor sequence learning involves dopamine-modulated plastic processes in the basal ganglia. Sequence learning can occur both implicitly, without conscious awareness and intention to learn, and explicitly, i.e., under conscious control. Here, we investigated whether individual differences in implicit and explicit sequence learning of movement sequences in a group of 15 healthy participants are related to dopamine D2 receptor densities in functional subregions of the striatum. Sequence learning was assessed using the serial reaction time task, and measures of implicit and explicit knowledge were estimated using a process dissociation procedure. Correlation analyses were performed between these measures and D2 receptor densities, which had been measured previously with positron emission tomography. Striatal D2 densities were negatively related to measures of sequence learning. In the limbic subregion, D2 densities were specifically related to implicit but not explicit learning. These findings suggest that individual differences in striatal DA function underlie differences in sequence learning ability and support that implicit and explicit sequence learning depend on partly distinct neural circuitry. The findings are also in line with the general view that implicit learning systems are evolutionarily primitive and tend to rely more on phylogenetically old neural circuitry than does explicit learning and cognition.

  19. Implicit and explicit second language training recruit common neural mechanisms for syntactic processing.

    PubMed

    Batterink, Laura; Neville, Helen

    2013-06-01

    In contrast to native language acquisition, adult second-language (L2) acquisition occurs under highly variable learning conditions. Although 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. This study investigated this issue by comparing the ERP 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.

  20. 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

  1. 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

  2. Implicit and explicit learning in individuals with agrammatic aphasia.

    PubMed

    Schuchard, Julia; Thompson, Cynthia K

    2014-06-01

    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.

  3. 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.

  4. 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.

  5. Explicit category learning in Parkinson's disease: deficits related to impaired rule generation and selection processes.

    PubMed

    Price, Amanda L

    2006-03-01

    The present study examined the source of explicit category learning deficits previously noted in patients with Parkinson's disease (PD). Task stimuli consisted of 4 binary-valued cues that together determined category assignment, although some cues were more important for the categorization decision. Participants verbalized the hypotheses being tested to provide several measures of the hypothesis testing. Analyses of these verbal protocols indicated that PD patients were impaired on rule generation and selection but not rule shifting. Patients had particular difficulty noting the relative importance of the cues. Specific aspects of performance were differently correlated with neuropsychological measures of working memory and hypothesis testing ability. Together, the results suggest that the cognitive processes required for explicit category learning are mediated by partially distinct neural mechanisms.

  6. Implicit and explicit representations of hand position in tool use.

    PubMed

    Rand, Miya K; Heuer, Herbert

    2013-01-01

    Understanding the interactions of visual and proprioceptive information in tool use is important as it is the basis for learning of the tool's kinematic transformation and thus skilled performance. This study investigated how the CNS combines seen cursor positions and felt hand positions under a visuo-motor rotation paradigm. Young and older adult participants performed aiming movements on a digitizer while looking at rotated visual feedback on a monitor. After each movement, they judged either the proprioceptively sensed hand direction or the visually sensed cursor direction. We identified asymmetric mutual biases with a strong visual dominance. Furthermore, we found a number of differences between explicit and implicit judgments of hand directions. The explicit judgments had considerably larger variability than the implicit judgments. The bias toward the cursor direction for the explicit judgments was about twice as strong as for the implicit judgments. The individual biases of explicit and implicit judgments were uncorrelated. Biases of these judgments exhibited opposite sequential effects. Moreover, age-related changes were also different between these judgments. The judgment variability was decreased and the bias toward the cursor direction was increased with increasing age only for the explicit judgments. These results indicate distinct explicit and implicit neural representations of hand direction, similar to the notion of distinct visual systems.

  7. Explicit solution of the Lindblad equation for nearly isotropic boundary driven XY spin 1/2 chain

    NASA Astrophysics Data System (ADS)

    Žunkovič, Bojan; Prosen, Tomaž

    2010-08-01

    Explicit solution for the two-point correlation function in a non-equilibrium steady state of a nearly isotropic boundary driven open XY spin 1/2 chain in the Lindblad formulation is provided. A non-equilibrium quantum phase transition from exponentially decaying correlations to long range order is discussed analytically. In the regime of long range order a new phenomenon of correlation resonances is reported, where the correlation response of the system is unusually high for certain discrete values of the external bulk parameter, e.g. the magnetic field.

  8. Factors influencing university students' explicit and implicit sexual double standards.

    PubMed

    Sakaluk, John K; Milhausen, Robin R

    2012-01-01

    Quantitative research has resulted in inconsistent evidence for the existence of a sexual double standard, leading Crawford and Popp ( 2003 ) to issue a call for methodological innovation. The implicit association test (IAT; Greenwald, McGhee, & Schwartz, 1998 ) is a measure that may provide a means to examine the double standard without the contamination of the demand characteristics and social desirability biases that plague self-report research (Marks & Fraley, 2005 ). The purpose of this study was to examine the factors influencing explicit and implicit double standards, and to examine the relationship between these explicit and implicit double standards, and levels of socially desirable responding. One hundred and three university students completed a sexual double standard IAT, an explicit measure of the double standard, and measures of socially desirable responding. Hierarchical regression analysis indicated that levels of socially desirable responding were not related to implicit or explicit double standards. Men endorsed a stronger explicit traditional double standard than women, whereas for implicit sexual standards, men demonstrated a relatively gender-neutral evaluation and women demonstrated a strong reverse double standard. These results suggest the existence of a complex double standard, and indicate that more research of sexual attitudes should include implicit measures.

  9. Explicit infiltration equations and the Lambert W-function

    NASA Astrophysics Data System (ADS)

    Parlange, J.-Y.; Barry, D. A.; Haverkamp, R.

    The Green and Ampt infiltration formula, as well as the Talsma and Parlange formula, are two-parameter equations that are both expressible in terms of Lambert W-functions. These representations are used to derive explicit, simple and accurate approximations for each case. The two infiltration formulas are limiting cases that can be deduced from an existing three-parameter infiltration equation, the third parameter allowing for interpolation between the limiting cases. Besides the limiting cases, there is another case for which the three-parameter infiltration equation yields an exact solution. The three-parameter equation can be solved by fixed-point iteration, a scheme which can be exploited to obtain a sequence of increasingly complex explicit infiltration equations. For routine use, a simple, explicit approximation to the three-parameter infiltration equation is derived. This approximation eliminates the need to iterate for most practical circumstances.

  10. 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.

  11. 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.

  12. Comment on ``Analysis of optimal velocity model with explicit delay''

    NASA Astrophysics Data System (ADS)

    Davis, L. C.

    2002-09-01

    The effect of including an explicit delay time (due to driver reaction) on the optimal velocity model is studied. For a platoon of vehicles to avoid collisions, many-vehicle simulations demonstrate that delay times must be well below the critical delay time determined by a linear analysis for the response of a single vehicle. Safe platoons require rather small delay times, substantially smaller than typical reaction times of drivers. The present results do not support the conclusion of Bando et al. [M. Bando, K. Hasebe, K. Nakanishi, and A. Nakayama, Phys. Rev. E 58, 5429 (1998)] that explicit delay plays no essential role.

  13. Comment on "Analysis of optimal velocity model with explicit delay".

    PubMed

    Davis, L C

    2002-09-01

    The effect of including an explicit delay time (due to driver reaction) on the optimal velocity model is studied. For a platoon of vehicles to avoid collisions, many-vehicle simulations demonstrate that delay times must be well below the critical delay time determined by a linear analysis for the response of a single vehicle. Safe platoons require rather small delay times, substantially smaller than typical reaction times of drivers. The present results do not support the conclusion of Bando et al. [M. Bando, K. Hasebe, K. Nakanishi, and A. Nakayama, Phys. Rev. E 58, 5429 (1998)] that explicit delay plays no essential role.

  14. Explicit solution for Raman fiber laser using Lambert W function.

    PubMed

    Huang, Chaohong; Cai, Zhiping; Ye, Chenchun; Xu, Huiying

    2007-04-16

    In this paper, an approximate explicit solution for the first-order Raman fiber laser is obtained by using Lambert W function. Good agreement between the explicit solution and numerical simulation is demonstrated. Furthermore, the optimal design of Raman fiber laser is discussed using the proposed solution. The optimal values of fiber length, reflectivity of output fiber Bragg grating and power transfer efficiency are obtained under different pump power. There exists a certain tolerance of the optimal parameters, in which the output power decreases only slightly. The optimal fiber length and reflectivity of output FBG decrease with increasing pump power.

  15. Explicit solution for Raman fiber laser using Lambert W function

    NASA Astrophysics Data System (ADS)

    Huang, Chaohong; Cai, Zhiping; Ye, Chenchun; Xu, Huiying

    2007-04-01

    In this paper, an approximate explicit solution for the first-order Raman fiber laser is obtained by using Lambert W function. Good agreement between the explicit solution and numerical simulation is demonstrated. Furthermore, the optimal design of Raman fiber laser is discussed using the proposed solution. The optimal values of fiber length, reflectivity of output fiber Bragg grating and power transfer efficiency are obtained under different pump power. There exists a certain tolerance of the optimal parameters, in which the output power decreases only slightly. The optimal fiber length and reflectivity of output FBG decrease with increasing pump power.

  16. Common molecular mechanisms in explicit and implicit memory.

    PubMed

    Barco, Angel; Bailey, Craig H; Kandel, Eric R

    2006-06-01

    Cellular and molecular studies of both implicit and explicit memory suggest that experience-dependent modulation of synaptic strength and structure is a fundamental mechanism by which these memories are encoded and stored within the brain. In this review, we focus on recent advances in our understanding of two types of memory storage: (i) sensitization in Aplysia, a simple form of implicit memory, and (ii) formation of explicit spatial memories in the mouse hippocampus. These two processes share common molecular mechanisms that have been highly conserved through evolution.

  17. 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.

  18. Multivariate Sampling with Explicit Correlation Induction for Simulation and Optimization Studies

    DTIC Science & Technology

    1996-01-01

    Multiconstraint Zero - One Knapsack Problem . Naval...Procedure for the Multiconstraint Zero - One Knapsack Problem . Naval Research Logistics, 34(2), 161-172. [36] Pollock, G.A. 1992. Evaluation of...Programming. Management Science 26(1): 86-96. Balas, E. and E. Zemel. 1980. An algorithm for large zero - one knapsack problems . Operations Research

  19. Methylene singlet-triplet separation. An explicit variational treatment of many-body correlation effects

    SciTech Connect

    Saxe, Paul; Schaefer, III, Henry F.; Handy, Nicholas C.

    1981-04-01

    The electronic structure of CH2 has been addressed in this study using theoretical techniques which allow for the variational inclusion of large classes of excitions differing by more than two electrons from the Hartree-Fock description. Specifically, a natural orbital transformation has been used to define orbitals for a full configuration interaction (CI) within the valence electron space. In addition, these full valence CI's include 56 configurations for 1A1 methylene and 51 configurations for 3B1 CH2. Subsequently all single and double excitations with respect to all configurations in the full valence are included in the final variation treatments, which involved 57,684 configurations (1A1) and 84,536 configurations (3B1).

  20. Modeling trends from North American breeding bird survey data: a spatially explicit approach.

    PubMed

    Bled, Florent; Sauer, John; Pardieck, Keith; Doherty, Paul; Royle, J Andrew

    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.

  1. 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.

  2. 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…

  3. 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…

  4. 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

  5. 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.

  6. 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…

  7. 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…

  8. 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…

  9. 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…

  10. 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.

  11. 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…

  12. An Explicit Formula for the Berezin Star Product

    NASA Astrophysics Data System (ADS)

    Xu, Hao

    2012-09-01

    We prove an explicit formula of the Berezin star product on Kähler manifolds. The formula is expressed as a summation over certain strongly connected digraphs. The proof relies on a combinatorial interpretation of Engliš' work on the asymptotic expansion of the Laplace integral.

  13. Qualitative Differences between Implicit and Explicit Sequence Learning

    ERIC Educational Resources Information Center

    Jimenez, Luis; Vaquero, Joaquin M. M.; Lupianez, Juan

    2006-01-01

    Four experiments investigate the differences between implicit and explicit sequence learning concerning their resilience to structural and superficial task changes. A superficial change that embedded the SRT task in the context of a selection task, while maintaining the sequence, did selectively hinder the expression of implicit learning. In…

  14. 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.

  15. 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…

  16. 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 types of…

  17. 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…

  18. 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…

  19. Implicit and Explicit Learning in Young Adults with Mental Retardation.

    ERIC Educational Resources Information Center

    Atwell, Julie A.; Conners, Frances A.; Merrill, Edward C.

    2003-01-01

    Young adults with (n=34) and without (n=41) mental retardation completed a sequence-learning and identification task. For some, sequences were constructed following an artificial grammar. Explicit learning was determined by ability to learn and identify random sequences, implicit learning by the tendency to identify incorrectly new grammatical…

  20. 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…

  1. 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…

  2. Implicit and Explicit Attitudes Toward Sex and Romance in Asexuals.

    PubMed

    Bulmer, Maria; Izuma, Keise

    2017-03-31

    Despite the recent surge of interest in sexuality, asexuality has remained relatively underresearched. Distinct from abstinence or chastity, asexuality refers to a lack of sexual attraction toward others. Past research suggests asexuals have negative attitudes toward sex, though no research has examined implicit attitudes. While preliminary evidence suggests that many asexuals are interested in engaging in romantic relationships, these attitudes have yet to be examined thoroughly, implicitly, or compared with a control group. This study investigated explicit and implicit attitudes toward sex and romance in a group of asexuals (N = 18, age M = 21.11) and a group of controls (N = 27, age M = 21.81), using the Asexuality Identification Scale (AIS), the Triangular Love Scale (TLS), semantic differentials, an Implicit Association Task (IAT), and two Single Category IATs. It was found that asexuals exhibited more negative explicit and implicit attitudes toward sex, as well as more negative explicit attitudes toward romance, relative to controls. There was no significant difference between groups on implicit romantic attitudes. Moreover, aromantic asexuals demonstrated significantly more negative explicit attitudes toward romance than romantic asexuals, though there was no significant difference between groups on implicit measures. Explanations and implications of these findings are discussed.

  3. Resolving ambiguities of MVPA using explicit models of representation

    PubMed Central

    Naselaris, Thomas; Kay, Kendrick N.

    2015-01-01

    We advocate a shift in emphasis within cognitive neuroscience from multivariate pattern analysis (MVPA) to the design and testing of explicit models of neural representation. With such models it becomes possible to identify the specific representations encoded in patterns of brain activity and to map them across the brain. PMID:26412094

  4. Revisiting the Role of Explicit Genre Instruction in the Classroom

    ERIC Educational Resources Information Center

    Frankel, Katherine K.

    2013-01-01

    At the end of the twentieth century, genre theorists and practitioners debated the possibility of explicitly teaching genres in classrooms. Though the debate is decades old, it continues to be relevant to contemporary discussions about literacy instruction because it addresses questions about how to provide all students with access to genres of…

  5. 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.

  6. Presenting Lexical Bundles for Explicit Noticing with Schematic Linguistic Representation

    ERIC Educational Resources Information Center

    Thomson, Haidee Elizabeth

    2016-01-01

    Lexical bundles are essential for fluency, but their incompleteness is a stumbling block for learners. In this study, two presentation methods to increase awareness of lexical bundles through explicit noticing are explored and compared with incidental exposure. The three conditions in this study were as follows: noticing with schematic linguistic…

  7. 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…

  8. The Order of Explicit Information in Processing Instruction

    ERIC Educational Resources Information Center

    McNulty Diaz, Erin

    2017-01-01

    The two main components of Processing Instruction (PI) are Explicit Information (EI) and Structured Input (SI). Most researchers have concluded that the SI is more responsible for learner gains than the EI (Benati, 2004a, 2004b; VanPatten & Oikennon, 1996; Wong, 2004). However, some researchers have found that EI does significantly impact…

  9. "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…

  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. 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…

  12. Explicit-Implicit Distinction: A Review of Related Literature

    ERIC Educational Resources Information Center

    Jarrah, Marwan A.

    2016-01-01

    This paper sketches out the main views of the major pragmatic approaches (i.e., Grice's theory of conversation, Relevance Theory, and Neo-Gricean pragmatic theory) on explicit-implicit distinction. It makes clear how this distinction has been differently drawn for utterance interpretation. Additionally, it highlights several corresponding problems…

  13. 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…

  14. 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…

  15. 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

  16. The importance of explicitly mapping instructional analogies in science education

    NASA Astrophysics Data System (ADS)

    Asay, Loretta Johnson

    Analogies are ubiquitous during instruction in science classrooms, yet research about the effectiveness of using analogies has produced mixed results. An aspect seldom studied is a model of instruction when using analogies. The few existing models for instruction with analogies have not often been examined quantitatively. The Teaching With Analogies (TWA) model (Glynn, 1991) is one of the models frequently cited in the variety of research about analogies. The TWA model outlines steps for instruction, including the step of explicitly mapping the features of the source to the target. An experimental study was conducted to examine the effects of explicitly mapping the features of the source and target in an analogy during computer-based instruction about electrical circuits. Explicit mapping was compared to no mapping and to a control with no analogy. Participants were ninth- and tenth-grade biology students who were each randomly assigned to one of three conditions (no analogy module, analogy module, or explicitly mapped analogy module) for computer-based instruction. Subjects took a pre-test before the instruction, which was used to assign them to a level of previous knowledge about electrical circuits for analysis of any differential effects. After the instruction modules, students took a post-test about electrical circuits. Two weeks later, they took a delayed post-test. No advantage was found for explicitly mapping the analogy. Learning patterns were the same, regardless of the type of instruction. Those who knew the least about electrical circuits, based on the pre-test, made the most gains. After the two-week delay, this group maintained the largest amount of their gain. Implications exist for science education classrooms, as analogy use should be based on research about effective practices. Further studies are suggested to foster the building of research-based models for classroom instruction with analogies.

  17. Explicit and implicit self-evaluations in social anxiety disorder.

    PubMed

    Gilboa-Schechtman, Eva; Keshet, Hadar; Livne, Tamar; Berger, Uri; Zabag, Reut; Hermesh, Haggai; Marom, Sofi

    2017-04-01

    Cognitive models of social anxiety disorder (SAD) emphasize the role of explicit and implicit self-evaluations (SEs) in the etiology and maintenance of this condition. Whereas individuals with SAD consistently report lower explicit SEs as compared with nonanxious individuals, findings concerning implicit SEs are mixed. To gain a more nuanced understanding of the nature of SEs in SAD, we examined explicit and implicit SEs in two significant interpersonal domains: social rank and affiliation. Consistent with cognitive theorizing, we predicted that, compared to nonclinical controls (NCCs), individuals with SAD would exhibit lower explicit and implicit SEs in both domains. Guided by evolutionary theories we also predicted that the differences in SEs between the groups would be greater in the social rank, as compared to the affiliation, domain. Individuals diagnosed with SAD (n = 38) and NCCs) n = 40) performed two variants of the Self Implicit Association Test: one concerning social rank, and the other concerning affiliation. They also rated themselves on social-rank and affiliation traits. We found that, as compared to NCCs, individuals with SAD exhibited lower social-rank and affiliation SEs. Moreover, differences between the groups in social-rank SEs were greater than in affiliation SEs. Importantly, this pattern was evident in implicit SEs, as much as in explicit SEs. Our findings dovetail with evolutionary accounts highlighting the centrality of the social-rank system in SAD, and refine central tenets of cognitive theories of SAD. A multidomain, multimethod approach to the understanding of the self may broaden our conceptualization of SAD and related disorders. (PsycINFO Database Record

  18. [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.

  19. Generalizing Levins metapopulation model in explicit space: models of intermediate complexity.

    PubMed

    Roy, Manojit; Harding, Karin; Holt, Robert D

    2008-11-07

    A recent study [Harding and McNamara, 2002. A unifying framework for metapopulation dynamics. Am. Nat. 160, 173-185] presented a unifying framework for the classic Levins metapopulation model by incorporating several realistic biological processes, such as the Allee effect, the Rescue effect and the Anti-rescue effect, via appropriate modifications of the two basic functions of colonization and extinction rates. Here we embed these model extensions on a spatially explicit framework. We consider population dynamics on a regular grid, each site of which represents a patch that is either occupied or empty, and with spatial coupling by neighborhood dispersal. While broad qualitative similarities exist between the spatially explicit models and their spatially implicit (mean-field) counterparts, there are also important differences that result from the details of local processes. Because of localized dispersal, spatial correlation develops among the dynamics of neighboring populations that decays with distance between patches. The extent of this correlation at equilibrium differs among the metapopulation types, depending on which processes prevail in the colonization and extinction dynamics. These differences among dynamical processes become manifest in the spatial pattern and distribution of "clusters" of occupied patches. Moreover, metapopulation dynamics along a smooth gradient of habitat availability show significant differences in the spatial pattern at the range limit. The relevance of these results to the dynamics of disease spread in metapopulations is discussed.

  20. Dissociable effects of the implicit and explicit memory systems on learning control of reaching.

    PubMed

    Hwang, Eun Jung; Smith, Maurice A; Shadmehr, Reza

    2006-08-01

    Adaptive control of reaching depends on internal models that associate states in which the limb experienced a force perturbation with motor commands that can compensate for it. Limb state can be sensed via both vision and proprioception. However, adaptation of reaching in novel dynamics results in generalization in the intrinsic coordinates of the limb, suggesting that the proprioceptive states in which the limb was perturbed dominate representation of limb state. To test this hypothesis, we considered a task where position of the hand during a reach was correlated with patterns of force perturbation. This correlation could be sensed via vision, proprioception, or both. As predicted, when the correlations could be sensed only via proprioception, learning was significantly better as compared to when the correlations could only be sensed through vision. We found that learning with visual correlations resulted in subjects who could verbally describe the patterns of perturbations but this awareness was never observed in subjects who learned the task with only proprioceptive correlations. We manipulated the relative values of the visual and proprioceptive parameters and found that the probability of becoming aware strongly depended on the correlations that subjects could visually observe. In all conditions, aware subjects demonstrated a small but significant advantage in their ability to adapt their motor commands. Proprioceptive correlations produced an internal model that strongly influenced reaching performance yet did not lead to awareness. Visual correlations strongly increased the probability of becoming aware, yet had a much smaller but still significant effect on reaching performance. Therefore, practice resulted in acquisition of both implicit and explicit internal models.

  1. Is insight a godsend? Explicit knowledge in the serial response-time task has precursors in EEG potentials already at task onset.

    PubMed

    Verleger, Rolf; Seitz, Annemarie; Yordanova, Juliana; Kolev, Vasil

    2015-11-01

    Whether, and how, explicit knowledge about some regularity arises from implicit sensorimotor learning by practice has been a matter of long-standing debate. Previously, we had found in the number reduction task that participants who will acquire explicit knowledge differ from other participants in their event-related potentials (ERPs) already at task onset. In the present study, we investigated such ERP precursors and correlates both of explicit and of sensorimotor knowledge (response speeding) about the regular sequence in a large sample of participants (n≈100) in the serial response time task. Already when perceiving random sequences at task onset, those participants had largest P3 amplitudes who would later gain explicit knowledge but whose responses were not speeded. Later in the task, sensorimotor knowledge was reflected in increased fronto-central negativity in irregular blocks, overlapping the early part of P3, and participants with later explicit knowledge generally had increased P3 amplitudes. These results support the notion that explicit knowledge about covert regularities is acquired in two ways: on the one hand by a particular subgroup of participants possibly independently of sequence-specific response speeding, and on the other hand by transforming such sensorimotor to explicit knowledge through practice.

  2. 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

  3. 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.

  4. Highly stable explicit technique for stiff reaction-transport PDEs

    SciTech Connect

    Aro, C. J., LLNL

    1996-12-01

    The numerical simulation of chemically reacting flows is a topic that has attracted a great deal of current research. At the heart of numerical reactive flow simulations are large sets of coupled, nonlinear partial differential equations (PDEs). Due to the stiffness that is usually present, explicit time differencing schemes are not used despite their inherent simplicity and efficiency on parallel and vector machines, since these schemes require prohibitively small numerical stepsizes. Implicit time differencing schemes, although possessing good stability characteristics, introduce a great deal of computational overhead necessary to solve the simultaneous algebraic system at each timestep. This paper proposes an algorithm based on a preconditioned time differencing scheme. The algorithm is explicit and permits a large stable time step. A study of the algorithm's performance on a parallel architecture is presented.

  5. Alcohol affects goal commitment by explicitly and implicitly induced myopia.

    PubMed

    Sevincer, A Timur; Oettingen, Gabriele; Lerner, Tobias

    2012-05-01

    Alcohol commits people to personally important goals even if expectations of reaching the goals are low. To illuminate this effect, we used alcohol myopia theory, stating that alcohol intoxicated people disproportionally attend to the most salient aspects of a situation and ignore peripheral aspects. When low expectations of reaching an important goal were activated students who consumed alcohol were less committed than students who consumed a placebo. We observed less commitment regardless of whether low expectations were explicitly activated in a questionnaire (Study 1) or implicitly activated through subliminal priming (Study 2). The results imply that, intoxicated people commit to goals according to what aspects of a goal are activated either explicitly or implicitly.

  6. 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.

  7. 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.

  8. Toward an explicit analysis of generalization: A stimulus control interpretation

    PubMed Central

    Kirby, Kimberly C.; Bickel, Warren K.

    1988-01-01

    Producing generality of treatment effects to new settings has been a critical concern for applied behavior analysts, but a systematic and reliable means of producing generality has yet to be provided. We argue that the principles of stimulus control and reinforcement underlie the production of most generalized effects; therefore, we suggest interpreting generalization programming in terms of stimulus control. The generalization programming procedures identified by Stokes and Baer (1977) are discussed in terms of both the stimulus control tactics explicitly identified and those that may be operating but are not explicitly identified. Our interpretation clarifies the critical components of Stokes and Baer's procedures and places greater emphasis on planning for generalization as a part of training procedures. PMID:22478006

  9. The use of explicit building blocks in evolutionary computation

    NASA Astrophysics Data System (ADS)

    Sangkavichitr, Chalermsub; Chongstitvatana, Prabhas

    2016-02-01

    This paper proposes a new algorithm to identify and compose building blocks. Building blocks are interpreted as common subsequences between good individuals. The proposed algorithm can extract building blocks from a population explicitly. Explicit building blocks are identified from shared alleles among multiple chromosomes. These building blocks are stored in an archive. They are recombined to generate offspring. The additively decomposable problems and hierarchical decomposable problems are used to validate the algorithm. The results are compared with the Bayesian optimisation algorithm, the hierarchical Bayesian optimisation algorithm, and the chi-square matrix. This proposed algorithm is simple, effective, and fast. The experimental results confirm that building block identification is an important process that guides the recombination procedure to improve the solutions. In addition, the method efficiently solves hard problems.

  10. 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.

  11. LETTER TO THE EDITOR: Explicit finite inverse Hilbert transforms

    NASA Astrophysics Data System (ADS)

    You, Jiangsheng; Zeng, Gengsheng L.

    2006-06-01

    Recently, Noo and coworkers discovered an explicit inversion formula for the finite Hilbert transform, which is very important to accurate reconstruction from truncated projections. This letter presents two formulae for the finite inverse Hilbert transform using some elementary complex variable analysis. The new formulae do not contain the constant C and the singular endpoints that exist in the formula in Noo et al (2004 Phys. Med. Biol. 49 3903-23).

  12. An explicit André-Oort type result for

    NASA Astrophysics Data System (ADS)

    Paulin, Roland

    2015-07-01

    Using class field theory we prove an explicit result of Andr\\'e-Oort type for $\\mathbb{P}^1(\\mathbb{C}) \\times \\mathbb{G}_m(\\mathbb{C})$. In this variation the special points of $\\mathbb{P}^1(\\mathbb{C})$ are the singular moduli, while the special points of $\\mathbb{G}_m(\\mathbb{C})$ are defined to be the roots of unity.

  13. On the explicit solutions of the elliptic Calogero system

    NASA Astrophysics Data System (ADS)

    Gavrilov, L.; Perelomov, A. M.

    1999-12-01

    Let q1,q2,…,qN be the coordinates of N particles on the circle, interacting with the integrable potential ∑jexplicit formulas for these functions in terms of genus N-1 theta functions.

  14. 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.

  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. Explicitly covariant dispersion relations and self-induced transparency

    NASA Astrophysics Data System (ADS)

    Mahajan, S. M.; Asenjo, Felipe A.

    2017-02-01

    Explicitly covariant dispersion relations for a variety of plasma waves in unmagnetized and magnetized plasmas are derived in a systematic manner from a fully covariant plasma formulation. One needs to invoke relatively little known invariant combinations constructed from the ambient electromagnetic fields and the wave vector to accomplish the program. The implication of this work applied to the self-induced transparency effect is discussed. Some problems arising from the inconsistent use of relativity are pointed out.

  17. 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.

  18. Stability of explicit advection schemes. The balance point location rule

    NASA Astrophysics Data System (ADS)

    Leonard, B. P.

    2002-02-01

    This paper introduces the balance point location rule, providing specific necessary and sufficient conditions for constructing unconditionally stable explicit advection schemes, in both semi-Lagrangian and flux-form Eulerian formulations. The rule determines how the spatial stencil is placed on the computational grid. It requires the balance point (the center of the stencil in index space) to be located in the same patch as the departure point for semi-Lagrangian schemes or the same cell as the sweep point for Eulerian schemes. Centering the stencil in this way guarantees stability, regardless of the size of the time step. In contrast, the original Courant-Friedrichs-Lewy (CFL) condition requiring the stencil merely to include the departure (sweep) point, although necessary, is not sufficient for guaranteeing stability. The CFL condition is of limited practical value, whereas the balance point location rule always gives precise and easily implemented prescriptions for constructing stable algorithms. The rule is also helpful in correcting a number of misconceptions that have arisen concerning explicit advection schemes. In particular, explicit Eulerian schemes are widely believed to be inefficient because of stability constraints on the time step, dictated by a narrow interpretation of the CFL condition requiring the Courant number to be less than or equal to one. However, such constraints apply only to a particular class of advection schemes resulting for centering the stencil on the arrival point, when in fact the sole function of the stencil is to estimate the departure (sweep) point value - the arrival point has no relevance in determining the placement of the stencil. Unconditionally stable explicit Eulerian advection schemes are efficient and accurate, comparable in operation count to semi-Lagrangian schemes of the same order, but because of their flux-based formulation, they have the added advantage of being inherently conservative. Copyright

  19. 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.

  20. 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

  1. Depth migration in transversely isotropic media with explicit operators

    SciTech Connect

    Uzcategui, Omar

    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.

  2. Explicit Formula for the Three-Parameter Infiltration Equation

    NASA Astrophysics Data System (ADS)

    Barry, D. A.; Parlange, J.; Haverkamp, R.

    2002-05-01

    The two-parameter (i.e., sorptivity and maximum hydraulic conductivity) Green-Ampt (GA) and Talsma-Parlange (TP) infiltration equations bracket the range of possible responses for cumulative water inflow into initially dry or uniformly moist soil profiles. We show that these implicit equations can be represented in explicit form (infiltration as a function of time) using the Lambert W function. Of these formulas, TP has been shown to be closest to measured data. The three-parameter equation was introduced to interpolate between these limits, with α as the interpolating parameter. The GA case corresponds to α = 0 whereas TP results for α = 1. Besides the limiting cases, another exact explicit solution is available for α = 1/2. Guided by the behaviour of the Lambert W function, an analytical iteration scheme is presented for solution of the three-parameter equation. However, by constructing an accurate explicit approximation (maximum relative error less than 0.05%), we show that iteration is not needed in most circumstances. An exception is the one-dimensional intercept, for which one iteration of the analytical approximation might be needed.

  3. Wakimoto realizations of current algebras: an explicit construction

    SciTech Connect

    de Boer, Jan; Feher, Laszlo

    1996-11-12

    A generalized Wakimoto realization of $\\widehat\\cal G_K$ can be associated with each parabolic subalgebra $\\cal P=(\\cal G_0 +\\cal G_+)$ of a simple Lie algebra $\\cal G$ according to an earlier proposal by Feigin and Frenkel. In this paper the proposal is made explicit by developing the construction of Wakimoto realizations from a simple but unconventional viewpoint. An explicit formula is derived for the Wakimoto current first at the Poisson bracket level by Hamiltonian symmetry reduction of the WZNW model. The quantization is then performed by normal ordering the classical formula and determining the required quantum correction for it to generate $\\widehat\\cal G_K$ by means of commutators. The affine-Sugawara stress-energy tensor is verified to have the expected quadratic form in the constituents, which are symplectic bosons belonging to $\\cal G_+$ and a current belonging to $\\cal G_0$. The quantization requires a choice of special polynomial coordinates on the big cell of the flag manifold $P\\backslash G$. The effect of this choice is investigated in detail by constructing quantum coordinate transformations. Finally, the explicit form of the screening charges for each generalized Wakimoto realization is determined, and some applications are briefly discussed.

  4. Implicit and explicit attitude dissociation in spontaneous deceptive behavior.

    PubMed

    Jung, Kyu Hee; Lee, Jang-Han

    2009-09-01

    Society considers deception to be an improper act but at the same time, people deceive each other surprisingly often during interpersonal interactions. In our study, this hypocrisy was assumed to be derived from ambivalent attitudes stemming from different sources, which we divided into implicit and explicit. Using a simulated racing task in a virtual environment, we identified participants who chose to be deceptive. Twenty two of the 60 subjects spontaneously decided to cheat in order to gain monetary compensation, while the other 38 subjects chose to be honest. We compared these two groups' implicit beliefs about deception using the Implicit Association Test (Deception-IAT), as well as their explicit attitudes about deception and their personalities using self-report questionnaires. There was no difference between the two groups in explicit attitude or personality; however, the group who cheated on the racing task showed their implicit preference for deception more than that of the group who acted honestly as measured by the Deception-IAT.

  5. Explicit mentalizing mechanisms and their adaptive role in memory conformity.

    PubMed

    Wheeler, Rebecca; Allan, Kevin; Tsivilis, Dimitris; Martin, Douglas; Gabbert, Fiona

    2013-01-01

    Memory conformity occurs when an individual endorses what other individuals remember about past events. Research on memory conformity is currently dominated by a 'forensic' perspective, which views the phenomenon as inherently undesirable. This is because conformity not only distorts the accuracy of an individual's memory, but also produces false corroboration between individuals, effects that act to undermine criminal justice systems. There is growing awareness, however, that memory conformity may be interpreted more generally as an adaptive social behavior regulated by explicit mentalizing mechanisms. Here, we provide novel evidence in support of this emerging alternative theoretical perspective. We carried out a memory conformity experiment which revealed that explicit belief-simulation (i.e. using one's own beliefs to model what other people believe) systematically biases conformity towards like-minded individuals, even when there is no objective evidence that they have a more accurate memory than dissimilar individuals. We suggest that this bias is functional, i.e. adaptive, to the extent that it fosters trust, and hence cooperation, between in-group versus out-group individuals. We conclude that memory conformity is, in more fundamental terms, a highly desirable product of explicit mentalizing mechanisms that promote adaptive forms of social learning and cooperation.

  6. The role of implicit wanting in relation to explicit liking and wanting for food: implications for appetite control.

    PubMed

    Finlayson, Graham; King, Neil; Blundell, John

    2008-01-01

    Eating is an action open to awareness by the individual; however, it cannot be claimed that processes that control the expression of eating habits are necessarily explicit. This distinction between implicit and explicit processes may enhance understanding of the expression of food reward (particularly the concepts of liking and wanting [Berridge, K. C., & Robinson, T. E. (2003). Parsing reward. Trends in Neurosciences, 26, 507-513] and its importance for human appetite control [Finlayson, G. S., King, N. A., & Blundell, J. E. (2007b). Liking vs. wanting food: Importance for human appetite control and weight regulation. Neuroscience and Biobehavioural Reviews, in press]. The present study investigated the effect of meal-induced satiation on implicit and explicit processes of liking (L) and wanting (W) by developing a computer-based procedure to measure L and W in hungry and satiated states. Explicit measures were derived from analogue ratings whilst an implicit W measure was derived from reaction time in a forced-choice procedure, which also identified food preferences. Seventy subjects (21.8+/-0.9 years, BMI: 22.2+/-0.5 kg/m2) completed the procedure before and immediately following consumption of a savoury test meal. Satiation caused explicit ratings of L and W to decrease in all food categories (p<0.01); but with a more marked decrease for savoury foods compared with sweet foods (p<0.01). Implicit W was increased for sweet categories (p<0.01), but not for savoury. Implicit and explicit measures of L and W independently correlated with preference for sweet foods. This study provides support that implicit and explicit processes of food reward can be simultaneously measured and dissociated using a test meal. Adjustments in hunger were linked to changes in explicit L and W in a manner consistent with sensory specific satiety, while a relationship between hunger and implicit W was absent. We suggest that implicit W is not systematically downregulated by the

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

    PubMed

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

    2014-03-14

    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.

  8. 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.

  9. 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.

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

    PubMed Central

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

    2016-01-01

    Abstract. 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

  11. 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.

  12. 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.

  13. 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.

  14. Explicit K-symplectic algorithms for charged particle dynamics

    NASA Astrophysics Data System (ADS)

    He, Yang; Zhou, Zhaoqi; Sun, Yajuan; Liu, Jian; Qin, Hong

    2017-02-01

    We study the Lorentz force equation of charged particle dynamics by considering its K-symplectic structure. As the Hamiltonian of the system can be decomposed as four parts, we are able to construct the numerical methods that preserve the K-symplectic structure based on Hamiltonian splitting technique. The newly derived numerical methods are explicit, and are shown in numerical experiments to be stable over long-term simulation. The error convergency as well as the long term energy conservation of the numerical solutions is also analyzed by means of the Darboux transformation.

  15. Controlling of explicit internal signal stochastic resonance by external signal

    NASA Astrophysics Data System (ADS)

    Li, Ya Ping; Wang, Pin; Li, Qian Shu

    2004-09-01

    Explicit internal signal stochastic resonance (EISSR) is investigated in a model of energy transduction of molecular machinery when noise is added to the region of oscillation in the presence of external signal (ES). It is found that EISSR could be controlled, i.e., enhanced or suppressed by adjusting frequency (ωe) and amplitude (A) of ES, and that there exits an optimal frequency for ES, which makes EISSR strength reach the maximum. Meanwhile, a critical amplitude (Ac) is found, which is a threshold of occurrence of EISSR. Finally, the difference and similarity between EISSR and IISSR (implicit internal signal stochastic resonance) are discussed.

  16. An explicit mixed numerical method for mesoscale model

    NASA Technical Reports Server (NTRS)

    Hsu, H.-M.

    1981-01-01

    A mixed numerical method has been developed for mesoscale models. The technique consists of a forward difference scheme for time tendency terms, an upstream scheme for advective terms, and a central scheme for the other terms in a physical system. It is shown that the mixed method is conditionally stable and highly accurate for approximating the system of either shallow-water equations in one dimension or primitive equations in three dimensions. Since the technique is explicit and two time level, it conserves computer and programming resources.

  17. Immediate IPTV channel leave by explicit user tracking in PON

    NASA Astrophysics Data System (ADS)

    Zhu, Peng; Yoshiuchi, Hideya; Yoshizawa, Satoshi

    2007-11-01

    In this paper, we propose a novel IPTV channel leave mechanism for Passive Optical Network (PON). By explicit user tracking and automatic differentiation of IGMP v2 and v3 users, the proposed mechanism can realize immediate channel leave in both Optical Line Terminal (OLT) and Optical Network Unit (ONU) while avoiding removing the channel which still has users. Simulation results show that the proposed mechanism can significantly save the bandwidth consumption during "channel surf" by users, compared to the standard IGMP timeout mechanism.

  18. Explicit Krawtchouk moment invariants for invariant image recognition

    NASA Astrophysics Data System (ADS)

    Xiao, Bin; Zhang, Yanhong; Li, Linping; Li, Weisheng; Wang, Guoyin

    2016-03-01

    The existing Krawtchouk moment invariants are derived by a linear combination of geometric moment invariants. This indirect method cannot achieve perfect performance in rotation, scale, and translation (RST) invariant image recognition since the derivation of these invariants are not built on Krawtchouk polynomials. A direct method to derive RST invariants from Krawtchouk moments, named explicit Krawtchouk moment invariants, is proposed. The proposed method drives Krawtchouk moment invariants by algebraically eliminating the distorted (i.e., rotated, scaled, and translated) factor contained in the Krawtchouk moments of distorted image. Experimental results show that, compared with the indirect methods, the proposed approach can significantly improve the performance in terms of recognition accuracy and noise robustness.

  19. The impact of fluency on explicit memory tasks in amnesia.

    PubMed

    Hayes, Scott M; Verfaellie, Mieke

    2012-01-01

    Abstract Distinguishing implicit and explicit memory and delineating their relationship has haunted memory researchers for decades, and Voss et al. provide an impressive overview of their work examining these issues. We briefly comment on the following: (1) There is evidence indicating that implicit memory impacts cued recall, in addition to recognition; (2) Fluency can manifest as priming in implicit memory or it can be experienced as familiarity (in association with attribution processes) in recognition tasks; and (3) The impact of fluency on accuracy of "guess" responses during recognition memory in normal subjects is reminiscent of similar effects on recognition in amnesia.

  20. 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

  1. 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.

  2. Predicting dislocation climb and creep from explicit atomistic details.

    PubMed

    Kabir, Mukul; Lau, Timothy T; Rodney, David; Yip, Sidney; Van Vliet, Krystyn J

    2010-08-27

    Here we report kinetic Monte Carlo simulations of dislocation climb in heavily deformed, body-centered cubic iron comprising a supersaturation of vacancies. This approach explicitly incorporates the effect of nonlinear vacancy-dislocation interaction on vacancy migration barriers as determined from atomistic calculations, and enables observations of diffusivity and climb over time scales and temperatures relevant to power-law creep. By capturing the underlying microscopic physics, the calculated stress exponents for steady-state creep rates agree quantitatively with the experimentally measured range, and qualitatively with the stress dependence of creep activation energies.

  3. 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

  4. 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.

  5. 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.

  6. "If I Can't Have You Nobody Will": Explicit Threats in the Context of Coercive Control.

    PubMed

    Logan, T K

    2017-02-01

    Physical assault is only one tool in partner abuse characterized by coercive control. Coercive control creates an ongoing state of fear and chronic stress. Explicit threats are an important component of coercive control yet have received limited research attention. This study examined 210 women with protective orders (POs) against abusive (ex)partners and their experiences of explicit threats including threats of harm and death, threats about harming friends and family, and actual threats to friends and family. There are 4 main findings from this study: (a) explicit threats of harm and death, threats about harming others, and actual threats to others are common both in the history of the abusive relationship as well as within 6 months prior to obtaining a PO but are only moderately correlated with each other; (b) the high-frequency threats of harm group had the highest rates of concurrent abuse, violence, distress, and fear; (c) the prevalence and frequency of threats changed over time for all 3 types of threats examined in this study; and (d) understanding the variety of threats partner abuse victims experience, especially threats of third-party harm, may be important in understanding the larger context and consequences of partner abuse. This study is an interim step toward a better understanding of the role of explicit threats in abusive relationships. Future research is needed to examine the prevalence, frequency, trajectory, features, context, and types of explicit threats that victims of partner abuse experience. This information may be especially key to understanding more about future risk of harm, risk of harm to others, victim distress and fear, and safety planning.

  7. 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.

  8. A spatially explicit Bayesian framework for cognitive schooling behaviours

    PubMed Central

    Grünbaum, Daniel

    2012-01-01

    Social aggregations such as schools, swarms, flocks and herds occur across a broad diversity of animal species, strongly impacting ecological and evolutionary dynamics of these species and their predators, prey and competitors. The mechanisms through which individual-level responses to neighbours generate group-level characteristics have been extensively investigated both experimentally and using mathematical models. Models of social groups typically adopt a ‘zone’ approach, in which individuals’ movement responses to neighbours are functions of instantaneous relative position. Empirical studies have demonstrated that most social animals such as fish exhibit well-developed spatial memory and other advanced cognitive capabilities. However, most models of social grouping do not explicitly include spatial memory, largely because a tractable framework for modelling acquisition of and response to historical spatial information has been lacking. Using fish schooling as a focal example, this study presents a framework for including cognitive responses to spatial memory in models of social aggregation. The framework utilizes Bayesian estimation parameters that are continuously distributed in time and space as proxies for animals’ spatial memory. The result is a hybrid Lagrangian–Eulerian model in which the effects of cognitive state and behavioural responses to historical spatial data on individual-, group- and population-level distributions of social animals can be explicitly investigated. PMID:24312727

  9. Aerosol activation: parameterised versus explicit calculation for global models

    NASA Astrophysics Data System (ADS)

    Tost, H.; Pringle, K.; Metzger, S.; Lelieveld, J.

    2009-04-01

    A key process in studies of the aerosol indirect effects on clouds is the activation of particles into droplets at 100% relative humidity. To model this process in cloud, meteorological and climate models is a difficult undertaking because of the wide range of scales involved. The chemical composition of the atmospheric aerosol, originating from both air pollution and natural sources, substantially impacts the aerosol water uptake and growth due to its hygroscopicity. In this study a comparison of aerosol activation, using state-of-the-art aerosol activation parameterisations, and explicit activation due to hygroscopic growth is performed.For that purpose we apply the GMXe aerosol model - treating both dynamic and thermodynamic aerosol properties - within the EMAC (ECHAM5/MESSy Atmospheric chemistry, an atmospheric chemistry general circulation) model. This new aerosol model can explicitely calculate the water uptake of aerosols due to hygroscopicity, allowing the growth of aerosol particles into the regimes of cloud droplets in case of sufficient water vapour availability. Global model simulations using both activation schemes will be presented and compared, elucidating the advantages of each approach.

  10. Explicit analytic formulas for Newtonian Taylor-Couette primary instabilities.

    PubMed

    Dutcher, C S; Muller, S J

    2007-04-01

    In this study, existing primary stability boundary data for flow between concentric cylinders, for the broad range of radius and rotation ratios examined, were found to be self-similar in a properly chosen parameter space. The experimental results for the primary transitions to both Taylor vortex flow and spiral vortex flow collapsed onto a single curve using a combination of variables technique, for both counter-rotating and co-rotating cylinders. The curves were then empirically fit, yielding explicit analytic formulas for the critical Reynolds number for any radius ratio (eta) and rotation ratio (micro) . For counter-rotating flows, the primary critical Reynolds number is determined by a single variable: the ratio of the nodal gap fraction to a known function of the radius ratio. The existence and influence of a nodal surface is shown experimentally for micro approximately equal -1.7. For co-rotating flows, the important scaled variable was found to be the radius ratio divided by the nodal radius ratio. Comparisons of the resulting explicit stability formulas were made to existing analytic stability expressions and experimental data. Excellent quantitative agreement was found with data across the entire parameter space.

  11. 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

  12. Baryon Masses and Hadronic Decay Widths with Explicit Pionic Contributions

    NASA Astrophysics Data System (ADS)

    Schmidt, R. A.; Canton, L.; Plessas, W.; Schweiger, W.

    2017-03-01

    We report results from studies of baryon ground and resonant states by taking explicit mesonic degrees of freedom into account. We are following a relativistic coupled-channels approach relying on a Poincaré-invariant mass operator in matrix form. Generally, it corresponds to a bare particle that is coupled to a number of further mesonic channels. Here we present results, where the bare particle is either a bare nucleon or a bare Delta coupled to pion-nucleon and pion-Delta channels, respectively. For the pion-baryon vertices we employ coupling constants and form factors from different models in the literature. From the mass-operator eigenvalue equation we obtain the pion-dressing effects on the nucleon mass as well as the mass and pion-decay width of the Delta. The dressed masses become smaller than the bare ones, and a finite width of the Delta is naturally generated. The results are relevant for the construction of constituent-quark models for baryons, which have so far not included explicit mesonic degrees of freedom, but have rather relied on three-quark configurations only.

  13. 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

  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.

  15. Explicit analytic equations for multimolecular thermal melting curves.

    PubMed

    Böttcher, Albrecht; Kowerko, Danny; Sigel, Roland K O

    2015-07-01

    The analysis of thermal melting curves requires the knowledge of equations for the temperature dependence of the relative fraction of folded and unfolded components. To implement these equations as standard tools for curve fitting, they should be as explicit as possible. From the van't Hoff formalism it is known that the equilibrium constant and hence the folded fraction is a function of the absolute temperature, the van't Hoff transition enthalpy, and the melting temperature. The work presented here is devoted to the mathematically self-contained derivation and the listing of explicit equations for the folded fraction as a function of the thermodynamic parameters in the case of arbitrary molecularities. Part of the results are known, others are new. It is in particular shown for the first time that the folded fraction is the composition of a universal function which depends solely on the molecularity and a dimensionless function which is governed by the concrete thermodynamic regime but is independent of the molecularity. The results will prove useful for extracting the thermodynamic parameters from experimental data on the basis of regression analysis. As supporting information, open-source Matlab scripts for the computer implementation of the equations are provided.

  16. Super-resolution without explicit subpixel motion estimation.

    PubMed

    Takeda, Hiroyuki; Milanfar, Peyman; Protter, Matan; Elad, Michael

    2009-09-01

    The need for precise (subpixel accuracy) motion estimates in conventional super-resolution has limited its applicability to only video sequences with relatively simple motions such as global translational or affine displacements. In this paper, we introduce a novel framework for adaptive enhancement and spatiotemporal upscaling of videos containing complex activities without explicit need for accurate motion estimation. Our approach is based on multidimensional kernel regression, where each pixel in the video sequence is approximated with a 3-D local (Taylor) series, capturing the essential local behavior of its spatiotemporal neighborhood. The coefficients of this series are estimated by solving a local weighted least-squares problem, where the weights are a function of the 3-D space-time orientation in the neighborhood. As this framework is fundamentally based upon the comparison of neighboring pixels in both space and time, it implicitly contains information about the local motion of the pixels across time, therefore rendering unnecessary an explicit computation of motions of modest size. The proposed approach not only significantly widens the applicability of super-resolution methods to a broad variety of video sequences containing complex motions, but also yields improved overall performance. Using several examples, we illustrate that the developed algorithm has super-resolution capabilities that provide improved optical resolution in the output, while being able to work on general input video with essentially arbitrary motion.

  17. Differential Age Effects for Implicit and Explicit Conceptual Associative Memory

    PubMed Central

    Dew, Ilana T. Z.; Giovanello, Kelly S.

    2010-01-01

    Older adults show disproportionate declines in explicit memory for associative relative to item information. However, the source of these declines is still uncertain. One explanation is a generalized impairment in the processing of associative information. A second explanation is a more specialized impairment in the strategic, effortful recollection of associative information, leaving less effortful forms of associative retrieval preserved. Assessing implicit memory of new associations is a way to distinguish between these viewpoints. To date, mixed findings have emerged from studies of associative priming in aging. One factor that may account for the variability is whether the manipulations inadvertently involve strategic, explicit processes. In 2 experiments we present a novel paradigm of conceptual associative priming in which subjects make speeded associative judgments about unrelated objects. Using a size classification task, Experiment 1 showed equivalent associative priming between young and older adults. Experiment 2 generalized the results of Experiment 1 to an inside/outside classification task, while replicating the typical age-related impairment in associative but not item recognition. Taken together, the findings support the viewpoint that older adults can incidentally encode and retrieve new meaningful associations despite difficulty with the intentional recollection of the same information. PMID:21077717

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

    SciTech Connect

    Chen, Shouxin; Gibbons, Gary W.; Yang, Yisong E-mail: gwg1@damtp.cam.ac.uk

    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.

  19. 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

  20. Logistic Mixed Models to Investigate Implicit and Explicit Belief Tracking

    PubMed Central

    Lages, Martin; Scheel, Anne

    2016-01-01

    We investigated the proposition of a two-systems Theory of Mind in adults’ belief tracking. A sample of N = 45 participants predicted the choice of one of two opponent players after observing several rounds in an animated card game. Three matches of this card game were played and initial gaze direction on target and subsequent choice predictions were recorded for each belief task and participant. We conducted logistic regressions with mixed effects on the binary data and developed Bayesian logistic mixed models to infer implicit and explicit mentalizing in true belief and false belief tasks. Although logistic regressions with mixed effects predicted the data well a Bayesian logistic mixed model with latent task- and subject-specific parameters gave a better account of the data. As expected explicit choice predictions suggested a clear understanding of true and false beliefs (TB/FB). Surprisingly, however, model parameters for initial gaze direction also indicated belief tracking. We discuss why task-specific parameters for initial gaze directions are different from choice predictions yet reflect second-order perspective taking. PMID:27853440

  1. 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.

  2. Distinguishing three levels in explicit self-awareness.

    PubMed

    Legrain, L; Cleeremans, A; Destrebecqz, A

    2011-09-01

    This paper focuses on the development of explicit self-awareness in children. Mirror self-recognition has been the most popular paradigm used to assess this ability in children. Nevertheless, according to Rochat (2003), there are, at least, three different levels of explicit self-awareness. We therefore designed three different self-recognition tasks, each corresponding to one of these levels (a mirror self-recognition task, a picture self-recognition task and a masked self-recognition task). We observed a decrease in performance across the three tasks. This supports a developmental scale in self-awareness. Besides, the masked self-recognition performance makes it possible to assess the final and the most sophisticated level of self-awareness, i.e. the external self. To our best knowledge, this task is the first attempt to evaluate the external self in preverbal children. Our results indicate that 22-month old children show awareness of their external self or, at least, that this ability is in the process of being acquired.

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

    PubMed

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

    2015-08-25

    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.

  4. Simulations of peptide-graphene interactions in explicit water.

    PubMed

    Camden, Aerial N; Barr, Stephen A; Berry, Rajiv J

    2013-09-19

    The interaction of graphene with biomolecules has a variety of useful applications. In particular, graphitic surfaces decorated with peptides are being considered for high performance biochemical sensors. The interaction of peptides with graphene can also provide insight into the binding behavior of larger biomolecules. In this investigation, we have computed the binding enthalpies of a series of GXG tripeptides with graphene using classical molecular dynamics. Explicit water molecules were included to capture the effect of solvent. Of the twenty amino acid residues examined (X in GXG), arginine, glutamine, and asparagine exhibit the strongest interactions with graphene. Analysis of the trajectories shows that the presence of graphene affects the peptide conformation relative to its conformation in solution. We also find that the peptides favor the graphene interface predominantly due to the influence of the solvent, with hydrophilic residues binding more strongly than hydrophobic residues. These results demonstrate the need to include explicit solvent atoms when modeling peptide-graphene systems to mimic experimental conditions. Furthermore, the scheme outlined herein may be widely applicable for the determination and validation of surface interaction parameters for a host of molecular fragments using a variety of techniques, ranging from coarse-grained models to quantum mechanical methods.

  5. Enabling personal genomics with an explicit test of epistasis.

    PubMed

    Greene, Casey S; Himmelstein, Daniel S; Nelson, Heather H; Kelsey, Karl T; Williams, Scott M; Andrew, Angeline S; Karagas, Margaret R; Moore, Jason H

    2010-01-01

    One goal of personal genomics is to use information about genomic variation to predict who is at risk for various common diseases. Technological advances in genotyping have spawned several personal genetic testing services that market genotyping services directly to the consumer. An important goal of consumer genetic testing is to provide health information along with the genotyping results. This has the potential to integrate detailed personal genetic and genomic information into healthcare decision making. Despite the potential importance of these advances, there are some important limitations. One concern is that much of the literature that is used to formulate personal genetics reports is based on genetic association studies that consider each genetic variant independently of the others. It is our working hypothesis that the true value of personal genomics will only be realized when the complexity of the genotype-to-phenotype mapping relationship is embraced, rather than ignored. We focus here on complexity in genetic architecture due to epistasis or nonlinear gene-gene interaction. We have previously developed a multifactor dimensionality reduction (MDR) algorithm and software package for detecting nonlinear interactions in genetic association studies. In most prior MDR analyses, the permutation testing strategy used to assess statistical significance was unable to differentiate MDR models that captured only interaction effects from those that also detected independent main effects. Statistical interpretation of MDR models required post-hoc analysis using entropy-based measures of interaction information. We introduce here a novel permutation test that allows the effects of nonlinear interactions between multiple genetic variants to be specifically tested in a manner that is not confounded by linear additive effects. We show using simulated nonlinear interactions that the power using the explicit test of epistasis is no different than a standard permutation

  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. An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc-Zn.

    PubMed

    Gutsev, G L; Weatherford, C W; Belay, K G; Ramachandran, B R; Jena, P

    2013-04-28

    The electronic and geometrical structures of the M12 and M13 clusters where M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn along with their singly negatively and positively charged ions are studied using all-electron density functional theory within the generalized gradient approximation. The geometries corresponding to the lowest total energy states of singly and negatively charged ions of V13, Mn12, Co12, Ni13, Cu13, Zn12, and Zn13 are found to be different from the geometries of the corresponding neutral parents. The computed ionization energies of the neutrals, vertical electron detachment energies from the anions, and energies required to remove a single atom from the M13 and M13(+) clusters are in good agreement with experiment. The change in a total spin magnetic moment of the cation or anion with respect to a total spin magnetic moment of the corresponding neutral is consistent with the one-electron model in most cases, i.e., they differ by ±1.0 μ(B). Exceptions are found only for Sc12(-), Ti12(+), Mn12(-), Mn12(+), Fe12(-), Fe13(+), and Co12(+).

  8. 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.

  9. Explicit 3D continuum fracture modeling with smooth particle hydrodynamics

    NASA Technical Reports Server (NTRS)

    Benz, W.; Asphaug, E.

    1993-01-01

    Impact phenomena shaped our solar system. As usual for most solar system processes, the scales are far different than we can address directly in the laboratory. Impact velocities are often much higher than we can achieve, sizes are often vastly larger, and most impacts take place in an environment where the only gravitational force is the mutual pull of the impactors. The Smooth Particle Hydrodynamics (SPH) technique has been applied in the past to the simulations of giant impacts. In these simulations, the colliding objects were so massive (at least a sizeable fraction of the Earth's mass) that material strength was negligible compared to gravity. This assumption can no longer be made when the bodies are much smaller. To this end, we have developed a 3D SPH code that includes a strength model to which we have added a von Mises yielding relation for stresses beyond the Hugoniot Elastic Limit. At the lower stresses associated with brittle failure, we use a rate-dependent strength based on the nucleation of incipient flaws whose number density is given by a Weibull distribution. Following Grady and Kipp and Melosh et al., we introduce a state variable D ('damage'), 0 less than D less than 1, which expresses the local reduction in strength due to crack growth under tensile loading. Unfortunately for the hydrodynamics, Grady and Kipp's model predicts which fragments are the most probable ones and not the ones that are really formed. This means, for example, that if a given laboratory experiment is modeled, the fragment distribution obtained from the Grady-Kipp theory would be equivalent to a ensemble average over many realizations of the experiment. On the other hand, the hydrodynamics itself is explicit and evolves not an ensemble average but very specific fragments. Hence, there is a clear incompatibility with the deterministic nature of the hydrodynamics equations and the statistical approach of the Grady-Kipp dynamical fracture model. We remedy these shortcomings

  10. 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…

  11. 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…

  12. Propagating wave correlations in complex systems

    NASA Astrophysics Data System (ADS)

    Creagh, Stephen C.; Gradoni, Gabriele; Hartmann, Timo; Tanner, Gregor

    2017-01-01

    We describe a novel approach for computing wave correlation functions inside finite spatial domains driven by complex and statistical sources. By exploiting semiclassical approximations, we provide explicit algorithms to calculate the local mean of these correlation functions in terms of the underlying classical dynamics. By defining appropriate ensemble averages, we show that fluctuations about the mean can be characterised in terms of classical correlations. We give in particular an explicit expression relating fluctuations of diagonal contributions to those of the full wave correlation function. The methods have a wide range of applications both in quantum mechanics and for classical wave problems such as in vibro-acoustics and electromagnetism. We apply the methods here to simple quantum systems, so-called quantum maps, which model the behaviour of generic problems on Poincaré sections. Although low-dimensional, these models exhibit a chaotic classical limit and share common characteristics with wave propagation in complex structures.

  13. 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.

  14. Explicit guidance of drag modulated aeroassisted transfer between elliptical orbits

    NASA Technical Reports Server (NTRS)

    Vinh, N. X.; Mease, K. D.; Hanson, J. M.; Johannesen, J. R.

    1984-01-01

    This paper presents the complete analysis of the problem of minimum-fuel aeroassisted transfer between coplanar elliptical orbits in the case where the orientation of the final orbit is free for selection in the optimization process. The comparison between the optimal pure propulsive transfer and the idealized aeroassisted transfer, by several passages through the atmosphere, is made. In the case where aeroassisted transfer provides fuel saving, a practical scheme for its realization by one passage is proposed. The maneuver consists of three phases: a deorbit phase for nonzero entry angle, followed by an atmospheric fly-through with variable drag control and completed by a postatmospheric phase. An explicit guidance formula for drag control is derived and it is shown that the required exit speed for ascent to the final orbit can be obtained with a very high degree of accuracy.

  15. Explicit solvent models in protein pKa calculations.

    PubMed

    Gibas, C J; Subramaniam, S

    1996-07-01

    Continuum methods for calculation of protein electrostatics treat buried and ordered water molecules by one of two approximations; either the dielectric constant of regions containing ordered water molecules is equal to the bulk solvent dielectric constant, or it is equal to the protein dielectric constant though no fixed atoms are used to represent water molecules. A method for calculating the titration behavior of individual residues in proteins has been tested on models of hen egg white lysozyme containing various numbers of explicit water molecules. Water molecules were included based on hydrogen bonding, solvent accessibility, and/or proximity to titrating groups in the protein. Inclusion of water molecules significantly alters the calculated titration behavior of individual titrating sites, shifting calculated pKa values by up to 0.5 pH unit. Our results suggest that approximately one water molecule within hydrogen-bonding distance of each charged group should be included in protein electrostatics calculations.

  16. 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

  17. An explicit solution for static unbounded helical dynamos

    NASA Astrophysics Data System (ADS)

    Chen, Pisin; Milovich, Jose L.

    The Lortz dynamo with helical symmetry is re-examined. It is shown that by imposing appropriate boundary conditions the set of possible solutions can be broken down into various classes characterized by the behavior of the mean magnetic field. It is found that, as the cylindrical radius, s, tends to zero, 0(sj), const + 0(sj-i), where j>5. It is proved that the azimuthal wavenumber associated with the j=5 class is necessarily equal to 2. The existence of at least one cylindrical surface inside which the dynamo is self-sustained is demonstrated. A new simple explicit solution is obtained. The topology the magnetic field is studied and three-dimensional pictures of the magnetic field lines are exhibited. Finally, a criterion for reversal of the magnetic field as a function of radius is ohtained and is applied to our solution.

  18. Explicit integration with GPU acceleration for large kinetic networks

    DOE PAGES

    Brock, Benjamin; Belt, Andrew; Billings, Jay Jay; ...

    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

  19. 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.

  20. 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.

  1. Explicit integration with GPU acceleration for large kinetic networks

    SciTech Connect

    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.

  2. Explicit Associative Learning and Memory in Synesthetes and Nonsynesthetes

    PubMed Central

    Aslin, Richard N.

    2016-01-01

    Most current theories regarding the development of synesthesia focus on cross-modal neural connections and genetic underpinnings, but recent evidence has revitalized the potential role of associative learning. In the present study, we compared synesthetes’ and controls’ ability to explicitly learn shape-color pairings. Using a continuous measure of accuracy and multiple testing blocks, we found that synesthetes learned these pairings faster than controls. In a delayed retest, synesthetes outperformed controls, demonstrating enhanced long-term memory for shape–color associations. Following this retest, participants learned shuffled associations, and we found little evidence for group differences in subsequent learning ability. Overall, our findings support the hypothesis that synesthetes have exceptional associative learning abilities and further specify that this advantage pertains to the initial learning rate and long-term retention of associations. PMID:27698986

  3. Anterior cingulate activity and level of cognitive conflict: explicit comparisons.

    PubMed

    Mitchell, Rachel L C

    2006-12-01

    The role of anterior cingulate cortex (ACC) in attention is a matter of debate. One hypothesis suggests that its role is to monitor response-level conflict, but explicit evidence is somewhat lacking. In this study, the activation of ACC was compared in (a) color and number standard Stroop tasks in which response preparation and interference shared modality (response-level conflict) and (b) color and number matching Stroop tasks in which response preparation and interference did not share modality (non-response-level conflict). In the congruent conditions, there was no effect of task type. In the interference conditions, anterior cingulate activity in the matching tasks was less than that in the standard tasks. These results support the hypothesis that ACC specifically mediates generalized modality-independent selection processes invoked by response competition.

  4. Explicit densities of multidimensional ballistic Lévy walks

    NASA Astrophysics Data System (ADS)

    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.

  5. Phase behavior of a lattice hydrophobic oligomer in explicit water.

    PubMed

    Romero-Vargas Castrillón, Santiago; Matysiak, Silvina; Stillinger, Frank H; Rossky, Peter J; Debenedetti, Pablo G

    2012-08-09

    We investigate the thermodynamics of hydrophobic oligomer collapse using a water-explicit, three-dimensional lattice model. The model captures several aspects of protein thermodynamics, including the emergence of cold- and thermal-unfolding, as well as unfolding at high solvent density (a phenomenon akin to pressure-induced denaturation). We show that over a range of conditions spanning a ≈14% increase in solvent density, the oligomer transforms into a compact, strongly water-penetrated conformation at low temperature. This contrasts with thermal unfolding at high temperature, where the system "denatures" into an extended random coil conformation. We report a phase diagram for hydrophobic collapse that correctly captures qualitative aspects of cold and thermal unfolding at low to intermediate solvent densities.

  6. 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.

  7. 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.

  8. 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

  9. Explicit schemes for time propagating many-body wave functions

    NASA Astrophysics Data System (ADS)

    Frapiccini, Ana Laura; Hamido, Aliou; Schröter, Sebastian; Pyke, Dean; Mota-Furtado, Francisca; O'Mahony, Patrick F.; Madroñero, Javier; Eiglsperger, Johannes; Piraux, Bernard

    2014-02-01

    Accurate theoretical data on many time-dependent processes in atomic and molecular physics and in chemistry require the direct numerical ab initio solution of the time-dependent Schrödinger equation, thereby motivating the development of very efficient time propagators. These usually involve the solution of very large systems of first-order differential equations that are characterized by a high degree of stiffness. In this contribution, we analyze and compare the performance of the explicit one-step algorithms of Fatunla and Arnoldi. Both algorithms have exactly the same stability function, therefore sharing the same stability properties that turn out to be optimum. Their respective accuracy, however, differs significantly and depends on the physical situation involved. In order to test this accuracy, we use a predictor-corrector scheme in which the predictor is either Fatunla's or Arnoldi's algorithm and the corrector, a fully implicit four-stage Radau IIA method of order 7. In this contribution, we consider two physical processes. The first one is the ionization of an atomic system by a short and intense electromagnetic pulse; the atomic systems include a one-dimensional Gaussian model potential as well as atomic hydrogen and helium, both in full dimensionality. The second process is the decoherence of two-electron quantum states when a time-independent perturbation is applied to a planar two-electron quantum dot where both electrons are confined in an anharmonic potential. Even though the Hamiltonian of this system is time independent the corresponding differential equation shows a striking stiffness which makes the time integration extremely difficult. In the case of the one-dimensional Gaussian potential we discuss in detail the possibility of monitoring the time step for both explicit algorithms. In the other physical situations that are much more demanding in term of computations, we show that the accuracy of both algorithms depends strongly on the degree

  10. Explicit shape descriptors: Novel morphologic features for histopathology classification

    PubMed Central

    Sparks, Rachel; Madabhushi, Anant

    2013-01-01

    Object morphology, defined as shape and size characteristics, observed on medical imagery is often an important marker for disease presence and/or aggressiveness. In the context of prostate cancer histopathology, gland morphology is an integral component of the Gleason grading system which enables discrimination between low and high grade disease. However, clinicians are often unable to distinguish between subtle differences in object morphology, as evidenced by high inter-observer variability in Gleason grading. Boundary-based morphologic descriptors, such as the variance in the distance from points on the boundary of an object to its center, may not have the requisite discriminability to separate objects with subtle shape differences. In this paper, we present a set of novel explicit shape descriptors (ESDs) which are capable of distinguishing subtle shape differences between prostate glands of intermediate Gleason grades (grades 3 and 4) on prostate cancer histopathology. Calculation of ESDs involves: (1) representing object morphology using an explicit shape model (e.g. medial axis); (2) aligning the shape models via a non-rigid registration scheme with a diffeomorphic constraint and quantifying shape model dissimilarity; and (3) applying a non-linear dimensionality reduction scheme (e.g. Graph Embedding) to learn a low dimensional projection encoding the shape differences between objects. ESDs are hence the principal eigenvectors in the reduced embedding space. In this work we demonstrate that ESDs in conjunction with a Support Vector Machine classifier are able to correctly distinguish between 888 prostate glands corresponding to different Gleason grades (benign, grade 3, or grade 4) of prostate cancer from 58 needle biopsy specimens with a maximum accuracy of 0.89 and corresponding area under the receiver operating characteristic curve of 0.78. PMID:23850744

  11. 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

  12. Improvement, Verification, and Refinement of Spatially-Explicit Exposure Models in Risk Assessment - FishRand Spatially-Explicit Bioaccumulation Model Demonstration

    DTIC Science & Technology

    2015-08-01

    Germany.  von Stackelberg, K., 2010. Spatially-Explicit Bioaccumulation Modeling. Presented at the Society for Environmental Toxicology and Chemistry ...Explicit Bioaccumulation Modeling. Presented at the Society for Environmental Toxicology and Chemistry Annual Meeting, November 2010, Portland, OR... Environmental Response, Compensation, and Liability Act CERCLIS Comprehensive Environmental Response, Compensation, and Liability Information System

  13. 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

  14. Optical Correlation

    NASA Technical Reports Server (NTRS)

    Cotariu, Steven S.

    1991-01-01

    Pattern recognition may supplement or replace certain navigational aids on spacecraft in docking or landing activities. The need to correctly identify terrain features remains critical in preparation of autonomous planetary landing. One technique that may solve this problem is optical correlation. Correlation has been successfully demonstrated under ideal conditions; however, noise significantly affects the ability of the correlator to accurately identify input signals. Optical correlation in the presence of noise must be successfully demonstrated before this technology can be incorporated into system design. An optical correlator is designed and constructed using a modified 2f configuration. Liquid crystal televisions (LCTV) are used as the spatial light modulators (SLM) for both the input and filter devices. The filter LCTV is characterized and an operating curve is developed. Determination of this operating curve is critical for reduction of input noise. Correlation of live input with a programmable filter is demonstrated.

  15. Comparison of explicit finite element and mechanical simulation of the proximal femur during dynamic drop-tower testing.

    PubMed

    Ariza, O; Gilchrist, S; Widmer, R P; Guy, P; Ferguson, S J; Cripton, P A; Helgason, B

    2015-01-21

    Current screening techniques based on areal bone mineral density (aBMD) measurements are unable to identify the majority of people who sustain hip fractures. Biomechanical examination of such events may help determine what predisposes a hip to be susceptible to fracture. Recently, drop-tower simulations of in-vitro sideways falls have allowed the study of the mechanical response of the proximal human femur at realistic impact speeds. This technique has created an opportunity to validate explicit finite element (FE) models against dynamic test data. This study compared the outcomes of 15 human femoral specimens fractured using a drop tower with complementary specimen-specific explicit FE analysis. Correlation coefficient and root mean square error (RMSE) were found to be moderate for whole bone stiffness comparison (R(2)=0.3476 and 22.85% respectively). No correlation was found between experimentally and computationally predicted peak force, however, energy absorption comparison produced moderate correlation and RMSE (R(2)=0.4781 and 29.14% respectively). By comparing predicted strain maps to high speed video data we demonstrated the ability of the FE models to detect vulnerable portions of the bones. Based on our observations, we conclude that there exists a need to extend the current apparent level material models for bone to cover higher strain rates than previously tested experimentally.

  16. 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.

  17. Convergence and sampling efficiency in replica exchange simulations of peptide folding in explicit solvent.

    PubMed

    Periole, Xavier; Mark, Alan E

    2007-01-07

    Replica exchange methods (REMs) are increasingly used to improve sampling in molecular dynamics (MD) simulations of biomolecular systems. However, despite having been shown to be very effective on model systems, the application of REM in complex systems such as for the simulation of protein and peptide folding in explicit solvent has not been objectively tested in detail. Here we present a comparison of conventional MD and temperature replica exchange MD (T-REMD) simulations of a beta-heptapeptide in explicit solvent. This system has previously been shown to undergo reversible folding on the time scales accessible to MD simulation and thus allows a direct one-to-one comparison of efficiency. The primary properties compared are the free energy of folding and the relative populations of different conformers as a function of temperature. It is found that to achieve a similar degree of precision T-REMD simulations starting from a random set of initial configurations were approximately an order of magnitude more computationally efficient than a single 800 ns conventional MD simulation for this system at the lowest temperature investigated (275 K). However, whereas it was found that T-REMD simulations are more than four times more efficient than multiple independent MD simulations at one temperature (300 K) the actual increase in conformation sampling was only twofold. The overall gain in efficiency using REMD resulted primarily from the ordering of different conformational states over temperature, as opposed to a large increase of conformational sampling. It is also shown that in this system exchanges are accepted primarily based on (random) fluctuations within the solvent and are not strongly correlated with the instantaneous peptide conformation raising questions in regard to the efficiency of T-REMD in larger systems.

  18. 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.

  19. Numerical homogenization of concrete microstructures without explicit meshes

    SciTech Connect

    Sanahuja, Julien Toulemonde, Charles

    2011-12-15

    Life management of electric hydro or nuclear power plants requires to estimate long-term concrete properties on facilities, for obvious safety and serviceability reasons. Decades-old structures are foreseen to be operational for several more decades. As a large number of different concrete formulations are found in EDF facilities, empirical models based on many experiments cannot be an option for a large fleet of power plant buildings. To build predictive models, homogenization techniques offer an appealing alternative. To properly upscale creep, especially at long term, a rather precise description of the microstructure is required. However, the complexity of the morphology of concrete poses several challenges. In particular, concrete is formulated to maximize the packing density of the granular skeleton, leading to aggregates spanning several length scales with small inter particle spacings. Thus, explicit meshing of realistic concrete microstructures is either out of reach of current meshing algorithms or would produce a number of degrees of freedom far higher than the current generic FEM codes capabilities. This paper proposes a method to deal with complex matrix-inclusions microstructures such as the ones encountered at the mortar or concrete scales, without explicitly meshing them. The microstructure is superimposed to an independent mesh, which is a regular Cartesian grid. This inevitably yields so called 'gray elements', spanning across multiple phases. As the reliability of the estimate of the effective properties highly depends on the behavior affected to these gray elements, special attention is paid to them. As far as the question of the solvers is concerned, generic FEM codes are found to lack efficiency: they cannot reach high enough levels of discretization with classical free meshes, and they do not take advantage of the regular structure of the mesh. Thus, a specific finite differences/finite volumes solver has been developed. At first, generic off

  20. Impairment in explicit visuomotor sequence learning is related to loss of microstructural integrity of the corpus callosum in multiple sclerosis patients with minimal disability.

    PubMed

    Bonzano, L; Tacchino, A; Roccatagliata, L; Sormani, M P; Mancardi, G L; Bove, M

    2011-07-15

    Sequence learning can be investigated by serial reaction-time (SRT) paradigms. Explicit learning occurs when subjects have to recognize a test sequence and has been shown to activate the frontoparietal network in both contralateral and ipsilateral hemispheres. Thus, the left and right superior longitudinal fasciculi (SLF), connecting the intra-hemispheric frontoparietal circuits, could have a role in explicit unimanual visuomotor learning. Also, as both hemispheres are involved, we could hypothesize that the corpus callosum (CC) has a role in this process. Pathological damage in both SLF and CC has been detected in patients with Multiple Sclerosis (PwMS), and microstructural alterations can be quantified by Diffusion Tensor Imaging (DTI). In light of these findings, we inquired whether PwMS with minimal disability showed impairments in explicit visuomotor sequence learning and whether this could be due to loss of white matter integrity in these intra- and inter-hemispheric white matter pathways. Thus, we combined DTI analysis with a modified version of SRT task based on finger opposition movements in a group of PwMS with minimal disability. We found that the performance in explicit sequence learning was significantly reduced in these patients with respect to healthy subjects; the amount of sequence-specific learning was found to be more strongly correlated with fractional anisotropy (FA) in the CC (r=0.93) than in the left (r=0.28) and right SLF (r=0.27) (p for interaction=0.005 and 0.04 respectively). This finding suggests that an inter-hemispheric information exchange between the homologous areas is required to successfully accomplish the task and indirectly supports the role of the right (ipsilateral) hemisphere in explicit visuomotor learning. On the other hand, we found no significant correlation of the FA in the CC and in the SLFs with nonspecific learning (assessed when stimuli are randomly presented), supporting the hypothesis that inter

  1. Explicit inclusion of nonlocality in (d,p) transfer reactions

    DOE PAGES

    Titus, L. J.; Nunes, F. M.; Potel, G.

    2016-01-06

    Traditionally, nucleon-nucleus optical potentials are made local for convenience. In recent work we studied the effects of including nonlocal interactions explicitly in the final state for (d,p) reactions, within the distorted wave Born approximation. Our goal in this work is to develop an improved formalism for nonlocal interactions that includes deuteron breakup and to use it to study the effects of including nonlocal interactions in transfer (d,p) reactions, in both the deuteron and the proton channel. We extend the finite-range adiabatic distorted wave approximation to include nonlocal nucleon optical potentials. We apply our method to (d,p) reactions on 16O, 40Ca,more » 48Ca, 126Sn, 132Sn, and 208Pb at 10, 20 and 50 MeV. Here, we find that nonlocality in the deuteron scattering state reduces the amplitude of the wave function in the nuclear interior, and shifts the wave function outward. In many cases, this has the effect of increasing the transfer cross section at the first peak of the angular distributions. This increase was most significant for heavy targets and for reactions at high energies. Lastly, our systematic study shows that, if only local optical potentials are used in the analysis of experimental (d, p) transfer cross sections, the extracted spectroscopic factors may be incorrect by up to 40% due to the local approximation.« less

  2. 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

  3. Spatially explicit assessment of estuarine fish after Deepwater ...

    EPA Pesticide Factsheets

    Evaluating long- term contaminant effects on wildlife populations depends on spatial information about habitat quality, heterogeneity in contaminant exposure, and sensitivities and distributions of species integrated into a systems modeling approach. Rarely is this information readily available, making it difficult to determine the applicability of realistic models to quantify population- level risks. To evaluate the trade- offs between data demands and increased specificity of spatially explicit models for population- level risk assessments, we developed a model for a standard toxicity test species, the sheepshead minnow (Cyprinodon variegatus), exposed to oil contamination following the Deepwater Horizon oil spill and compared the output with various levels of model complexity to a standard risk quotient approach. The model uses habitat and fish occupancy data collected over five sampling periods throughout 2008–2010 in Pensacola and Choctawhatchee Bays, Florida, USA, to predict species distribution, field- collected and publically available data on oil distribution and concentration, and chronic toxicity data from laboratory assays applied to a matrix population model. The habitat suitability model established distribution of fish within Barataria Bay, Louisiana, USA, and the population model projected the dynamics of the species in the study area over a 5- yr period (October 2009–September 2014). Vital rates were modified according to estimated co

  4. Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Gottwald, Fabian; Karsten, Sven; Ivanov, Sergei D.; Kühn, Oliver

    2015-06-01

    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.

  5. 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

    2016-02-02

    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.

  6. Spatially-explicit models of global tree density

    NASA Astrophysics Data System (ADS)

    Glick, Henry B.; Bettigole, Charlie; Maynard, Daniel S.; Covey, Kristofer R.; Smith, Jeffrey R.; Crowther, Thomas W.

    2016-08-01

    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.

  7. Enforcing realizability in explicit multi-component species transport

    PubMed Central

    McDermott, Randall J.; Floyd, Jason E.

    2015-01-01

    We propose a strategy to guarantee realizability of species mass fractions in explicit time integration of the partial differential equations governing fire dynamics, which is a multi-component transport problem (realizability requires all mass fractions are greater than or equal to zero and that the sum equals unity). For a mixture of n species, the conventional strategy is to solve for n − 1 species mass fractions and to obtain the nth (or “background”) species mass fraction from one minus the sum of the others. The numerical difficulties inherent in the background species approach are discussed and the potential for realizability violations is illustrated. The new strategy solves all n species transport equations and obtains density from the sum of the species mass densities. To guarantee realizability the species mass densities must remain positive (semidefinite). A scalar boundedness correction is proposed that is based on a minimal diffusion operator. The overall scheme is implemented in a publicly available large-eddy simulation code called the Fire Dynamics Simulator. A set of test cases is presented to verify that the new strategy enforces realizability, does not generate spurious mass, and maintains second-order accuracy for transport. PMID:26692634

  8. Conformation of a Lennard-Jones polymer in explicit solvent

    NASA Astrophysics Data System (ADS)

    Ye, Yuting; Taylor, Mark

    2012-04-01

    The conformation of a polymer chain is solution is coupled to the local structure of the surrounding solvent and can undergo large changes in response to variations in solvent density and temperature. The many-body effects of solvent on the structure of an n-mer chain can be formally mapped to an exact n-body solvation potential. These potentials map the chain-solvent system to a single chain, thereby dramatically reducing the computational complexity of the polymer chain-in-solvent problem. We have recently shown that a pair-decomposition of this n-body potential is valid for short Lennard-Jones (LJ) chains in explicit LJ solvent [1]. Here we use these short chain results to construct solvation potentials for long chains. We present results for the size and intramolecular structure of LJ chains up to length n=400 in LJ solvent at state points spanning the solvent phase diagram (including vapor, liquid, and super-critical regions). In comparison with simulation results for the corresponding full chain-in-solvent system, our solvation potential approach is found to be quantitatively accurate for a wide range of solvent conditions and chain lengths.[4pt] [1] M.P. Taylor and S.R. Adhikari, J. Chem. Phys. 135, 044903 (2011).

  9. Conformation of a Lennard-Jones polymer in explicit solvent

    NASA Astrophysics Data System (ADS)

    Ye, Yuting; Taylor, Mark

    2011-10-01

    The conformation of a polymer chain is solution is coupled to the local structure of the surrounding solvent and can undergo large changes in response to variations in solvent density and temperature. The many-body effects of solvent on the structure of an n-mer chain can be formally mapped to an exact n-body solvation potential. These potentials map the chain-solvent system to a single chain, thereby dramatically reducing the computational complexity of the polymer chain-in-solvent problem. We have recently shown that a pair-decomposition of this n-body potential is valid for short Lennard-Jones (LJ) chains in explicit LJ solvent [1]. Here we use these short chain results to construct solvation potentials for long chains. We present results for the size and intramolecular structure of LJ chains up to length n=400 in LJ solvent at state points spanning the solvent phase diagram (including vapor, liquid, and super-critical regions). In comparison with simulation results for the corresponding full chain-in-solvent system, our solvation potential approach is found to be quantitatively accurate for a wide range of solvent conditions and chain lengths.[4pt] [1] M.P. Taylor and S.R. Adhikari, J. Chem. Phys. 135, 044903 (2011).

  10. 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.

  11. Calibration of piezoelectric RL shunts with explicit residual mode correction

    NASA Astrophysics Data System (ADS)

    Høgsberg, Jan; Krenk, Steen

    2017-01-01

    Piezoelectric RL (resistive-inductive) shunts are passive resonant devices used for damping of dominant vibration modes of a flexible structure and their efficiency relies on the precise calibration of the shunt components. In the present paper improved calibration accuracy is attained by an extension of the local piezoelectric transducer displacement by two additional terms, representing the flexibility and inertia contributions from the residual vibration modes not directly addressed by the shunt damping. This results in an augmented dynamic model for the targeted resonant vibration mode, in which the residual contributions, represented by two correction factors, modify both the apparent transducer capacitance and the shunt circuit impedance. Explicit expressions for the correction of the shunt circuit inductance and resistance are presented in a form that is generally applicable to calibration formulae derived on the basis of an assumed single-mode structure, where modal interaction has been neglected. A design procedure is devised and subsequently verified by a numerical example, which demonstrates that effective mitigation can be obtained for an arbitrary vibration mode when the residual mode correction is included in the calibration of the RL shunt.

  12. Maximum sustainable yields from a spatially-explicit harvest model.

    PubMed

    Takashina, Nao; Mougi, Akihiko

    2015-10-21

    Spatial heterogeneity plays an important role in complex ecosystem dynamics, and therefore is also an important consideration in sustainable resource management. However, little is known about how spatial effects can influence management targets derived from a non-spatial harvest model. Here, we extended the Schaefer model, a conventional non-spatial harvest model that is widely used in resource management, to a spatially-explicit harvest model by integrating environmental heterogeneities, as well as species exchange between patches. By comparing the maximum sustainable yields (MSY), one of the central management targets in resource management, obtained from the spatially extended model with that of the conventional model, we examined the effect of spatial heterogeneity. When spatial heterogeneity exists, we found that the Schaefer model tends to overestimate the MSY, implying potential for causing overharvesting. In addition, by assuming a well-mixed population in the heterogeneous environment, we showed analytically that the Schaefer model always overestimate the MSY, regardless of the number of patches existing. The degree of overestimation becomes significant when spatial heterogeneity is marked. Collectively, these results highlight the importance of integrating the spatial structure to conduct sustainable resource management.

  13. Explicit B-spline regularization in diffeomorphic image registration.

    PubMed

    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.

  14. An explicit expression of supremum of bounded quantum observables

    SciTech Connect

    Xu Xiaoming; Du Hongke; Fang Xiaochun

    2009-03-15

    Bounded observables corresponding to a quantum system are usually represented by S(H), the set of all bounded linear self-adjoint operators on a Hilbert space H. In 2006, Gudder introduced a logic order, prcue, on S(H). For A,B(set-membership sign)S(H), A prcue B if and only if there exists C(set-membership sign)S(H) such that AC=0 and A+C=B. Given A,B(set-membership sign)S(H), let A or B be the least upper bound (supremum) for A and B with respect to the Gudder order. In 2007, Pulmannova and Vincenkova proved that A or B exists if and only if A and B have an upper bound for the Gudder order. In this paper, we present some new necessary and sufficient conditions for which A or B exists and give an explicit representation of A or B (if A or B exists).0.

  15. 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.

  16. 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.

  17. An implicit-explicit flow solver for complex unsteady flows

    NASA Astrophysics Data System (ADS)

    Hsu, John Ming-Jey

    2005-12-01

    Current calculations of complex unsteady flows are prohibitively expensive for use in real engineering applications. Typical flow solvers for unsteady integration employ a fully implicit time stepping scheme, in which the equations are solved by an inner iteration. In order to achieve convergence within each physical time step, a substantial number of pseudo-time steps (typically between 30--100, depending on the case) are required. Another unfavorable characteristic of the dual time stepping method is that there are no available error estimates for time accuracy available unless the inner iterations are fully converged, although numerical experiments have demonstrated second order accuracy in time. The approach in this thesis is to construct hybrid type schemes by combining implicit and explicit schemes in a manner that guarantees second order accuracy in time. An initial time accurate ADI step is introduced, followed by a small number of cycles of the dual-time stepping scheme augmented by multigrid. The formal second order accuracy in time should be retained without the need for large numbers of inner iterations. The number of inner iterations required for convergence can thus be reduced while maintaining the same overall error levels. To investigate the effectiveness of the proposed scheme, several pitching airfoil test cases were examined, offering a close look at possible reductions in computational cost by adopting the present approach.

  18. 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

  19. 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.

  20. Numerical simulation of phase transition problems with explicit interface tracking

    DOE PAGES

    Hu, Yijing; Shi, Qiangqiang; de Almeida, Valmor F.; ...

    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

  1. 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.

  2. Explicit Generation of Orthogonal Grids for Ocean Models

    NASA Astrophysics Data System (ADS)

    Murray, Ross J.

    1996-07-01

    Several explicit methods are proposed for generating global orthogonal curvilinear grids for ocean modelling. The methods are based on the conformal properties of stereographic and Mercator map projections and have been developed with the specific object of removing the North Pole from the ocean domain. Some of the configurations, in addition to overcoming the pole problem, have very attractive resolution properties in the polar regions. Two of the constructions are geometrical in nature, while a third is based on the superposition of potential fields generated by discrete coordinate poles. The methods described here differ from those commonly employed in engineering problems in that grid line control is exercised by the placement of a finite number of singularities, and no specific condition is placed upon the fitting of coordinate lines to physical boundaries. The grids produced are accordingly of global construction and have smooth variations in grid size. Being of analytical or semi-analytical formulation, the grids may be generated quickly and without the need for advanced software.

  3. Are implicit and explicit motive measures statistically independent? A fair and balanced test using the picture story exercise and a cue- and response-matched questionnaire measure.

    PubMed

    Schultheiss, Oliver C; Yankova, Diana; Dirlikov, Benjamin; Schad, Daniel J

    2009-01-01

    Previous studies that have examined the relationship between implicit and explicit motive measures have consistently found little variance overlap between both types of measures regardless of thematic content domain (i.e., power, achievement, affiliation). However, this independence may be artifactual because the primary means of measuring implicit motives--content-coding stories people write about picture cues--are incommensurable with the primary means of measuring explicit motives: having individuals fill out self-report scales. To provide a better test of the presumed independence between both types of measures, we measured implicit motives with a Picture Story Exercise (PSE; McClelland, Koestner, & Weinberger, 1989) and explicit motives with a cue- and response-matched questionnaire version of the PSE (PSE-Q) and a traditional measure of explicit motives, the Personality Research Form (PRF; Jackson, 1984) in 190 research participants. Correlations between the PSE and the PSE-Q were small and mostly nonsignificant, whereas the PSE-Q showed significant variance overlap with the PRF within and across thematic domains. We conclude that the independence postulate holds even when more commensurable measures of implicit and explicit motives are used.

  4. Flexible explicit but rigid implicit learning in a visuomotor adaptation task.

    PubMed

    Bond, Krista M; Taylor, Jordan A

    2015-06-01

    There is mounting evidence for the idea that performance in a visuomotor rotation task can be supported by both implicit and explicit forms of learning. The implicit component of learning has been well characterized in previous experiments and is thought to arise from the adaptation of an internal model driven by sensorimotor prediction errors. However, the role of explicit learning is less clear, and previous investigations aimed at characterizing the explicit component have relied on indirect measures such as dual-task manipulations, posttests, and descriptive computational models. To address this problem, we developed a new method for directly assaying explicit learning by having participants verbally report their intended aiming direction on each trial. While our previous research employing this method has demonstrated the possibility of measuring explicit learning over the course of training, it was only tested over a limited scope of manipulations common to visuomotor rotation tasks. In the present study, we sought to better characterize explicit and implicit learning over a wider range of task conditions. We tested how explicit and implicit learning change as a function of the specific visual landmarks used to probe explicit learning, the number of training targets, and the size of the rotation. We found that explicit learning was remarkably flexible, responding appropriately to task demands. In contrast, implicit learning was strikingly rigid, with each task condition producing a similar degree of implicit learning. These results suggest that explicit learning is a fundamental component of motor learning and has been overlooked or conflated in previous visuomotor tasks.

  5. Correlation dynamics of Green functions

    NASA Astrophysics Data System (ADS)

    Shun-Jin, Wang; Wei, Zuo; Wolfgang, Cassing

    1994-06-01

    We generalize the methods used in the theory of correlation dynamics and establish a set of equations of motion for many-body correlation Green functions in the nonrelativistic case. These nonlinear and coupled equations of motion describe the dynamical evolution of correlation Green functions of different order and transparently show how many-body correlations are generated by the different interaction terms in a genuine nonperturbative framework. The nonperturbative results of the conventional Green function theory are included in the present formalism as two limiting cases (the so-called ladder-diagram summation and ring-diagram summation) as well as the familiar correlation dynamics of density matrices in the equal-time limit. We present explicit expressions for three- and four-body correlation functions that can be used to dynamically restore the trace relations for spin-symmetric Fermi systems and study numerically the relative importance of two-, three- and four-body correlations for nuclear configurations close to the ground state.

  6. Hexagonalization of correlation functions

    NASA Astrophysics Data System (ADS)

    Fleury, Thiago; Komatsu, Shota

    2017-01-01

    We propose a nonperturbative framework to study general correlation functions of single-trace operators in N = 4 supersymmetric Yang-Mills theory at large N . The basic strategy is to decompose them into fundamental building blocks called the hexagon form factors, which were introduced earlier to study structure constants using integrability. The decomposition is akin to a triangulation of a Riemann surface, and we thus call it hexagonalization. We propose a set of rules to glue the hexagons together based on symmetry, which naturally incorporate the dependence on the conformal and the R-symmetry cross ratios. Our method is conceptually different from the conventional operator product expansion and automatically takes into account multi-trace operators exchanged in OPE channels. To illustrate the idea in simple set-ups, we compute four-point functions of BPS operators of arbitrary lengths and correlation functions of one Konishi operator and three short BPS operators, all at one loop. In all cases, the results are in perfect agreement with the perturbative data. We also suggest that our method can be a useful tool to study conformal integrals, and show it explicitly for the case of ladder integrals.

  7. 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.

  8. 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

  9. Explicit contact modeling for surgical computer guidance and simulation

    NASA Astrophysics Data System (ADS)

    Johnsen, S. F.; Taylor, Z. A.; Clarkson, M.; Thompson, S.; Hu, M.; Gurusamy, K.; Davidson, B.; Hawkes, D. J.; Ourselin, S.

    2012-02-01

    Realistic modelling of mechanical interactions between tissues is an important part of surgical simulation, and may become a valuable asset in surgical computer guidance. Unfortunately, it is also computationally very demanding. Explicit matrix-free FEM solvers have been shown to be a good choice for fast tissue simulation, however little work has been done on contact algorithms for such FEM solvers. This work introduces such an algorithm that is capable of handling both deformable-deformable (soft-tissue interacting with soft-tissue) and deformable-rigid (e.g. soft-tissue interacting with surgical instruments) contacts. The proposed algorithm employs responses computed with a fully matrix-free, virtual node-based version of the model first used by Taylor and Flanagan in PRONTO3D. For contact detection, a bounding-volume hierarchy (BVH) capable of identifying self collisions is introduced. The proposed BVH generation and update strategies comprise novel heuristics to minimise the number of bounding volumes visited in hierarchy update and collision detection. Aside from speed, stability was a major objective in the development of the algorithm, hence a novel method for computation of response forces from C0-continuous normals, and a gradual application of response forces from rate constraints has been devised and incorporated in the scheme. The continuity of the surface normals has advantages particularly in applications such as sliding over irregular surfaces, which occurs, e.g., in simulated breathing. The effectiveness of the scheme is demonstrated on a number of meshes derived from medical image data and artificial test cases.

  10. 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

  11. 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.

  12. Diffusive Models of Membrane Permeation with Explicit Orientational Freedom.

    PubMed

    Comer, Jeffrey; Schulten, Klaus; Chipot, Christophe

    2014-07-08

    Accurate calculation of permeabilities from first-principles has been a long-standing challenge for computer simulations, notably in the context of drug discovery, as a route to predict the propensity of small, organic molecules to spontaneously translocate biological membranes. Of equal importance is the understanding of the permeation process and the pathway followed by the permeant from the aqueous medium to the interior of the lipid bilayer, and back out again. A convenient framework for the computation of permeabilities is provided by the solubility-diffusion model, which requires knowledge of the underlying free-energy and diffusivity landscapes. Here, we develop a formalism that includes an explicit description of the orientational motion of the solute as it diffuses across the membrane. Toward this end, we have generalized a recently proposed method that reconciles thermodynamics and kinetics in importance-sampling simulations by means of a Bayesian-inference scheme to reverse-solve the underlying Smoluchowski equation. Performance of the proposed formalism is examined in the model cases of a water and an ethanol molecule crossing a fully hydrated lipid bilayer. Our analysis reveals a conspicuous dependence of the free-energy and rotational diffusivity on the orientation of ethanol when it lies within the headgroup region of the bilayer. Specifically, orientations for which the hydroxyl group lies among the polar lipid head groups, while the ethyl group recedes toward the hydrophobic interior are associated with free-energy minima ∼2kBT deep, as well as significantly slower orientational kinetics compared to the bulk solution or the core of the bilayer. The conspicuous orientational anisotropy of ethanol at the aqueous interface is suggestive of a complete rotation of the permeant as it crosses the hydrophobic interior of the membrane.

  13. 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

  14. Quantum mechanical force field for water with explicit electronic polarization.

    PubMed

    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(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 across

  15. 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.

  16. 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.

  17. Explicit Not Implicit Preferences Predict Conservation Intentions for Endangered Species and Biomes.

    PubMed

    Echeverri, Alejandra; Callahan, Megan M; Chan, Kai M A; Satterfield, Terre; Zhao, Jiaying

    2017-01-01

    Conservation of biodiversity is determined in part by human preferences. Preferences relevant to conservation have been examined largely via explicit measures (e.g., a self-reported degree of liking), with implicit measures (e.g., preconscious, automatic evaluations) receiving relatively less attention. This is the case despite psychological evidence from other contexts that implicit preferences are more informative of behavior. Thus, the type of measure that predicts conservation intentions for biodiversity is unknown. We conducted three studies to examine conservation intentions in light of people's explicit and implicit preferences toward four endangered species (sea otter, American badger, caribou, yellow-breasted chat) and four biomes (forest, ocean, grassland, tundra). In Study 1 (n = 55), we found that people implicitly preferred caribou most, but explicitly preferred sea otter most, with a significant multiple regression where participants' explicit preferences dictated their stated intended donations for conservation of each species. In Study 2 (n = 57) we found that people implicitly and explicitly preferred forest and ocean over grassland and tundra. Explicit rather than implicit preferences predicted the intended donation for conservation of the ocean biome. Study 3 involved a broader online sample of participants (n = 463) and also found that explicit preferences dictated the intended donations for conservation of biomes and species. Our findings reveal discrepancies between implicit and explicit preferences toward species, but not toward biomes. Importantly, the results demonstrate that explicit rather than implicit preferences predict conservation intentions for biodiversity. The current findings have several implications for conservation and the communication of biodiversity initiatives.

  18. A Comparison of Singlet Oxygen Explicit Dosimetry (SOED) and Singlet Oxygen Luminescence Dosimetry (SOLD) for Photofrin-Mediated Photodynamic Therapy

    PubMed Central

    Kim, Michele M.; Penjweini, Rozhin; Gemmell, Nathan R.; Veilleux, Israel; McCarthy, Aongus; Buller, Gerald S.; Hadfield, Robert H.; Wilson, Brian C.; Zhu, Timothy C.

    2016-01-01

    Accurate photodynamic therapy (PDT) dosimetry is critical for the use of PDT in the treatment of malignant and nonmalignant localized diseases. A singlet oxygen explicit dosimetry (SOED) model has been developed for in vivo purposes. It involves the measurement of the key components in PDT—light fluence (rate), photosensitizer concentration, and ground-state oxygen concentration ([3O2])—to calculate the amount of reacted singlet oxygen ([1O2]rx), the main cytotoxic component in type II PDT. Experiments were performed in phantoms with the photosensitizer Photofrin and in solution using phosphorescence-based singlet oxygen luminescence dosimetry (SOLD) to validate the SOED model. Oxygen concentration and photosensitizer photobleaching versus time were measured during PDT, along with direct SOLD measurements of singlet oxygen and triplet state lifetime (τΔ and τt), for various photosensitizer concentrations to determine necessary photophysical parameters. SOLD-determined cumulative [1O2]rx was compared to SOED-calculated [1O2]rx for various photosensitizer concentrations to show a clear correlation between the two methods. This illustrates that explicit dosimetry can be used when phosphorescence-based dosimetry is not feasible. Using SOED modeling, we have also shown evidence that SOLD-measured [1O2]rx using a 523 nm pulsed laser can be used to correlate to singlet oxygen generated by a 630 nm laser during a clinical malignant pleural mesothelioma (MPM) PDT protocol by using a conversion formula. PMID:27929427

  19. 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

  20. Nonglobal correlations in collider physics

    DOE PAGES

    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

  1. Nonglobal correlations in collider physics

    SciTech Connect

    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 it 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.

  2. 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

  3. 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.

  4. Hopping and diffusion of ultrasoft particles in cluster crystals in the explicit presence of a solvent

    NASA Astrophysics Data System (ADS)

    Montes-Saralegui, Marta; Nikoubashman, Arash; Kahl, Gerhard

    2013-05-01

    We have investigated diffusion and hopping processes in a cluster crystal formed from mesoscopic, ultrasoft particles. In contrast to previous contributions we have explicitly included in our investigations the microscopic solvent by using a simulation scheme that takes the induced hydrodynamic interactions into account as faithfully as possible. In our investigations we first focused on the processes of migration of the ultrasoft particles. By evaluating dynamical correlation functions we were able to demonstrate that the presence of the solvent does indeed have an important impact on the diffusion and hopping processes of the particles: this applies in particular to the diffusive behaviour, to the angular orientation of the jump events and to the spatial extents of these events. In a second set-up we have added non-cluster-forming ultrasoft particles to the system, investigating thus the impact of the solvent and that of the mutual interaction of the two species of ultrasoft particles on their respective dynamic behaviours. Our investigations clearly demonstrate, beside the expected significant role that the solvent plays in this set-up, that diffusion and the jump processes show distinct differences for the two particle species.

  5. 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

  6. 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.

  7. 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.

  8. 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

  9. A relative humidity profile retrieval from Megha-Tropiques observations without explicit thermodynamical constraints

    NASA Astrophysics Data System (ADS)

    Sivira, R. G.; Brogniez, H.; Mallet, C.; Oussar, Y.

    2014-09-01

    A statistical method trained and optimized to retrieve relative humidity (RH) profiles is presented and evaluated with measurements from radiosoundings. The method makes use of the microwave payload of the Megha-Tropiques plateform, namely the SAPHIR sounder and the MADRAS imager. The approach, based on a Generalized Additive Model (GAM), embeds both the physical and statistical characteritics of the inverse problem in the training phase and no explicit thermodynamical constraint, such as a temperature profile or an integrated water vapor content, is provided to the model at the stage of retrieval. The model is built for cloud-free conditions in order to avoid the cases of scattering of the microwave radiation in the 18.7-183.31 GHz range covered by the payload. Two instrumental configurations are tested: a SAPHIR-MADRAS scheme and a SAPHIR-only scheme, to deal with the stop of data acquisition of MADRAS in January 2013 for technical reasons. A comparison to retrievals based on the Multi-Layer Perceptron (MLP) technique and on the Least Square-Support Vector Machines (LS-SVM) shows equivalent performance over a large realistic set, promising low errors (bias < 2.2%) and scatters (correlation > 0.8) throughout the troposphere (150-900 hPa). A comparison to radiosounding measurements performed during the international field experiment CINDY/DYNAMO/AMIE of winter 2011-2012 confirms these results for the mid-tropospheric layers (correlation between 0.6 and 0.92), with an expected degradation of the quality of the estimates at the surface and top layers. Finally a rapid insight of the large-scale RH field from Megha-Tropiques is discussed and compared to ERA-Interim.

  10. 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…

  11. 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

  12. 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…

  13. 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…

  14. 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.

  15. 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…

  16. 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,…

  17. 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…

  18. Effect of Explicit Language Learning Strategy Instruction on Language-Test and Self-Assessment Scores

    ERIC Educational Resources Information Center

    Jurkovic, Violeta

    2010-01-01

    The present article reports on the findings of a study that explored the effect of explicit language learning strategy instruction on the development of English as a foreign language within a higher education setting in mixed language ability groups. The research results indicate that explicit language learning strategy instruction that aimed at…

  19. Implicit and Explicit Memory Performance in Children with Attention Deficit/Hyperactivity Disorder

    ERIC Educational Resources Information Center

    Aloisi, Bruno A.; McKone, Elinor; Heubeck, Bernd G.

    2004-01-01

    The present investigation examined implicit and explicit memory in 20 children diagnosed with attention deficit/hyperactivity disorder (AD/HD) and 20 matched controls. Consistent with previous research, children with AD/HD performed more poorly than controls on an explicit test of long-term memory for pictures. New results were that (a) there was…

  20. 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…

  1. 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.

  2. 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)…

  3. 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…

  4. 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,…

  5. The Effects of Explicit Instruction on French-Speaking Kindergarteners' Understanding of Stories

    ERIC Educational Resources Information Center

    Pesco, Diane; Devlin, Christine

    2015-01-01

    The study examines the effects of a short period of explicit instruction on the narrative comprehension of French-speaking kindergarteners, as measured by story retell and comprehension questions. A group of kindergarteners that received explicit instruction (n = 15) was compared to a control group that was exposed to the same storybooks and…

  6. 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…

  7. 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…

  8. 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).

  9. 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.…

  10. A spatial explicit strategy reduces error but interferes with sensorimotor adaptation

    PubMed Central

    Benson, Bryan L.; Anguera, Joaquin A.

    2011-01-01

    Although sensorimotor adaptation is typically thought of as an implicit form of learning, it has been shown that participants who gain explicit awareness of the nature of the perturbation during adaptation exhibit more learning than those who do not. With rare exceptions, however, explicit awareness is typically polled at the end of the study. Here, we provided participants with either an explicit spatial strategy or no instructions before learning. Early in learning, explicit instructions greatly reduced movement errors but also resulted in increased trial-to-trial variability and longer reaction times. Late in adaptation, performance was indistinguishable between the explicit and implicit groups, but the mechanisms underlying performance improvements remained fundamentally different, as revealed by catch trials. The progression of implicit recalibration in the explicit group was modulated by the use of an explicit strategy: these participants showed a lower level of recalibration as well as decreased aftereffects. This phenomenon may be due to the reduced magnitude of errors made to the target during adaptation or inhibition of implicit learning mechanisms by explicit processing. PMID:21451054

  11. Implicit Knowledge, Explicit Knowledge, and Achievement in Second Language (L2) Spanish

    ERIC Educational Resources Information Center

    Gutierrez, Xavier

    2012-01-01

    Implicit and explicit knowledge of the second language (L2) are two central constructs in the field of second language acquisition (SLA). In recent years, there has been a renewed interest in obtaining valid and reliable measures of L2 learners' implicit and explicit knowledge (e.g., Bowles, 2011; R. Ellis, 2005). The purpose of the present study…

  12. Implementation of alternating direction explicit methods for higher dimensional Black-Scholes equations

    NASA Astrophysics Data System (ADS)

    Bučková, Z.; Pólvora, P.; Ehrhardt, M.; Günther, M.

    2016-10-01

    In this work we propose Alternating Direction Explicit (ADE) schemes for the two and three dimensional linear Black-Scholes pricing model. Our implemented methodology can be easily extended to higher dimensions. The main advantage of ADE schemes is that they are explicit and exhibit good stability properties. Results concerning the experimental order of convergence are included.

  13. 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…

  14. 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…

  15. 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.

  16. Providing Explicit Information Disrupts Implicit Motor Learning after Basal Ganglia Stroke

    ERIC Educational Resources Information Center

    Boyd, Lara A.; Winstein, Carolee J.

    2004-01-01

    Despite their purported neuroanatomic and functional isolation, empirical evidence suggests that sometimes conscious explicit processes can influence implicit motor skill learning. Our goal was to determine if the provision of explicit information affected implicit motor-sequence learning after damage to the basal ganglia. Individuals with stroke…

  17. Measuring Implicit and Explicit Linguistic Knowledge: What Can Heritage Language Learners Contribute?

    ERIC Educational Resources Information Center

    Bowles, Melissa A.

    2011-01-01

    Although claims about explicit and implicit language knowledge are central to many debates in SLA, little research has been dedicated to measuring the two knowledge types (R. Ellis, 2004, 2005). The purpose of this study was to validate the use of the battery of tests reported in Ellis (2005) to measure implicit and explicit language knowledge.…

  18. A rift between implicit and explicit conditioned valence in human pain relief learning

    PubMed Central

    Andreatta, Marta; Mühlberger, Andreas; Yarali, Ayse; Gerber, Bertram; Pauli, Paul

    2010-01-01

    Pain is aversive, but does the cessation of pain (‘relief’) have a reward-like effect? Indeed, fruitflies avoid an odour previously presented before a painful event, but approach an odour previously presented after a painful event. Thus, event-timing may turn punishment to reward. However, is event-timing also crucial in humans who can have explicit cognitions about associations? Here, we show that stimuli associated with pain-relief acquire positive implicit valence but are explicitly rated as aversive. Specifically, the startle response, an evolutionarily conserved defence reflex, is attenuated by stimuli that had previously followed a painful event, indicating implicit positive valence of the conditioned stimulus; nevertheless, participants explicitly evaluate these stimuli as ‘emotionally negative’. These results demonstrate a rift between the implicit and explicit conditioned valence induced by pain relief. They might explain why humans in some cases are attracted by conditioned stimuli despite explicitly judging them as negative. PMID:20356893

  19. Implicit and explicit stigma of mental illness: links to clinical care.

    PubMed

    Peris, Tara S; Teachman, Bethany A; Nosek, Brian A

    2008-10-01

    This study examined implicit and explicit measures of bias toward mental illness among people with different levels of mental health training, and investigated the influence of stigma on clinically-relevant decision-making. Participants (N = 1539) comprised of (1) mental health professionals and clinical graduate students, (2) other health care/social services specialists, (3) undergraduate students, and (4) the general public self-reported their attitudes toward people with mental illness, and completed implicit measures to assess mental illness evaluations that exist outside of awareness or control. In addition, participants predicted patient prognoses and assigned diagnoses after clinical vignettes. Compared with people without mental health training, individuals with mental health training demonstrated more positive implicit and explicit evaluations of people with mental illness. Further, explicit (but not implicit) biases predicted more negative patient prognoses, but implicit (and not explicit) biases predicted over-diagnosis, underscoring the value of using both implicit and explicit measures.

  20. A metacognitive approach to "implicit" and "explicit" evaluations: comment on Gawronski and Bodenhausen (2006).

    PubMed

    Petty, Richard E; Briñol, Pablo

    2006-09-01

    A metacognitive model (MCM) is presented to describe how automatic (implicit) and deliberative (explicit) measures of attitudes respond to change attempts. The model assumes that contemporary implicit measures tap quick evaluative associations, whereas explicit measures also consider the perceived validity of these associations (and other factors). Change in explicit measures is greater than implicit measures when new evaluative associations are formed and old associations are rejected. Implicit measure change is greater than explicit when newly formed evaluative associations are rejected. When implicit and explicit evaluations conflict, implicit ambivalence can occur. The authors relate the MCM to the associative-propositional evaluation model and explain how the MCM builds on the attitude strength assumptions of the elaboration likelihood model of persuasion.

  1. First thought, best thought: positive mood maintains and negative mood degrades implicit-explicit attitude correspondence.

    PubMed

    Huntsinger, Jeffrey R; Smith, Colin Tucker

    2009-02-01

    Two studies investigate the effect of mood on the relationship between implicit and explicit attitudes toward African Americans (Experiment 1) and implicit and explicit academic attitudes (Experiment 2). Because explicit and implicit attitudes are more related when people validate their automatic attitudes as true (the associative-propositional evaluation model) and because people tend to validate their immediate reactions when they are in positive rather than negative moods (the affect-as-information model), the authors predicted a stronger implicit-explicit attitude correspondence among positive versus negative mood participants. As predicted, in both studies, participants exhibited a significant correspondence between implicit and explicit attitudes when in positive moods but not when in negative moods.

  2. Implicit versus Explicit Rejection Self-Perceptions and Adolescents' Interpersonal Functioning.

    PubMed

    Mikami, Amori Yee; Schad, Megan M; Teachman, Bethany A; Chango, Joanna M; Allen, Joseph P

    2015-11-01

    We investigated associations between implicit and explicit self-perceptions of rejection with interpersonal functioning in close relationships. Adolescents (N=124) reported their explicit rejection self-perceptions on a questionnaire and completed the Implicit Association Test to assess their implicit rejection self-perceptions. After controlling for implicit self-perceptions, adolescents' explicit rejection self-perceptions were associated with the adolescents self-reporting more negative relationship quality with close friends and self-reporting more negative behaviors with romantic partners. After controlling for explicit self-perceptions, adolescents' implicit rejection self-perceptions were associated with their romantic partners reporting more negative relationship quality with them, and observations of adolescents displaying more negative behaviors with romantic partners. Implicit and explicit rejection self-perceptions uniquely explain individual differences in interpersonal behaviors.

  3. Implicit versus Explicit Rejection Self-Perceptions and Adolescents’ Interpersonal Functioning

    PubMed Central

    Teachman, Bethany A.; Chango, Joanna M.; Allen, Joseph P.

    2015-01-01

    We investigated associations between implicit and explicit self-perceptions of rejection with interpersonal functioning in close relationships. Adolescents (N=124) reported their explicit rejection self-perceptions on a questionnaire and completed the Implicit Association Test to assess their implicit rejection self-perceptions. After controlling for implicit self-perceptions, adolescents’ explicit rejection self-perceptions were associated with the adolescents self-reporting more negative relationship quality with close friends and self-reporting more negative behaviors with romantic partners. After controlling for explicit self-perceptions, adolescents’ implicit rejection self-perceptions were associated with their romantic partners reporting more negative relationship quality with them, and observations of adolescents displaying more negative behaviors with romantic partners. Implicit and explicit rejection self-perceptions uniquely explain individual differences in interpersonal behaviors. PMID:26478646

  4. Rough dependence upon initial data exemplified by explicit solutions and the effect of viscosity

    NASA Astrophysics Data System (ADS)

    Li, Y. Charles

    2017-03-01

    In this article, we present some interesting non-steady explicit solutions to the 2D Euler and Navier–Stokes equations. Explicit calculations on the explicit solutions show that Navier–Stokes (and Euler) equations have the novel property of rough dependence upon initial data in contrast to the sensitive dependence upon initial data found in chaos. Through the explicit calculations, we are able to obtain a lower bound on the norm of the Fréchet derivative of the solution operator at the explicit solutions to the Navier–Stokes equations. The lower bound approaches infinity as the Reynolds number approaches infinity. For Euler equations, this lower bound is indeed infinity. The rough dependence property in the inviscid case is closely related to the theorem of Cauchy. The viscous effect on the theorem of Cauchy and the rough dependence property is also studied.

  5. 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

  6. Explicit modeling of abiotic and landscape factors reveals precipitation and forests associated with aphid abundance.

    PubMed

    Stack Whitney, Kaitlin; Meehan, Timothy D; Kucharik, Christopher J; Zhu, Jun; Townsend, Philip A; Hamilton, Krista; Gratton, Claudio

    2016-12-01

    Increases in natural or noncrop habitat surrounding agricultural fields have been shown to be correlated with declines in insect crop pests. However, these patterns are highly variable across studies suggesting other important factors, such as abiotic drivers, which are rarely included in landscape models, may also contribute to variability in insect population abundance. The objective of this study was to explicitly account for the contribution of temperature and precipitation, in addition to landscape composition, on the abundance of a widespread insect crop pest, the soybean aphid (Aphis glycines Matsumura), in Wisconsin soybean fields. We hypothesized that higher soybean aphid abundance would be associated with higher heat accumulation (e.g., growing degree days) and increasing noncrop habitat in the surrounding landscape, due to the presence of the overwintering primary hosts of soybean aphid. To evaluate these hypotheses, we used an ecoinformatics approach that relied on a large dataset collected across Wisconsin over a 9-year period (2003-2011), for an average of 235 sites per year (n = 2,110 fields total). We determined surrounding landscape composition (1.5-km radius) using publicly available satellite-derived land cover imagery and interpolated daily temperature and precipitation information from the National Weather Service COOP weather station network. We constructed linear mixed models for soybean aphid abundance based on abiotic and landscape explanatory variables and applied model averaging for prediction using an information theoretic framework. Over this broad spatial and temporal extent in Wisconsin, we found that variation in growing season precipitation was positively related to soybean aphid abundance, while higher precipitation during the nongrowing season had a negative effect on aphid populations. Additionally, we found that aphid populations were higher in areas with proportionally more forest but were lower in areas where minor crops

  7. 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

  8. Exploring Tripartite Quantum Correlations: Entanglement Witness and Quantum Discord

    NASA Astrophysics Data System (ADS)

    Jafarizadeh, M. A.; Karimi, N.; Heshmati, A.; Amidi, D.

    2016-12-01

    In this study, we explore the tripartite quantum correlations by employing the quantum relative entropy as a distance measure. First, we evaluate the explicit expression for nonlinear entanglement witness (EW) of tripartite systems in the four dimensional space that lends itself to a straightforward algorithm for finding closest separable state (CSS) to the generic state. Then using nonlinear EW with specific feasible regions (FRs), quantum discord is derived analytically for the three-qubit and tripartite systems in the four dimensional space. Furthermore, we explicitly figure out the additivity relation of quantum correlations in tripartite systems.

  9. Exploring Tripartite Quantum Correlations: Entanglement Witness and Quantum Discord

    NASA Astrophysics Data System (ADS)

    Jafarizadeh, M. A.; Karimi, N.; Heshmati, A.; Amidi, D.

    2017-04-01

    In this study, we explore the tripartite quantum correlations by employing the quantum relative entropy as a distance measure. First, we evaluate the explicit expression for nonlinear entanglement witness (EW) of tripartite systems in the four dimensional space that lends itself to a straightforward algorithm for finding closest separable state (CSS) to the generic state. Then using nonlinear EW with specific feasible regions (FRs), quantum discord is derived analytically for the three-qubit and tripartite systems in the four dimensional space. Furthermore, we explicitly figure out the additivity relation of quantum correlations in tripartite systems.

  10. 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.

  11. 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

  12. Explicit Teaching of the Nature of Science: A Study of the Impact of Two Variations of Explicit Instruction on Student Learning

    NASA Astrophysics Data System (ADS)

    Melville, Melissa

    The nature of science (NOS) is included in the National Science Education Standards and is described as a critical component in the development of scientifically literate students. Despite the significance of NOS in science education reform, research shows that many students continue to possess naive views of NOS. Explicit and reflective discussion as an instructional approach is relatively new in the field of research in NOS. When compared to other approaches, explicit instruction has been identified as more effective in promoting informed views of NOS, but gaps in student understanding still exist. The purpose of this study was to deepen the understanding of student learning of NOS through the investigation of two variations of explicit instruction. The subjects of the study were two seventh grade classes taught by the same classroom teacher. One class received explicit instruction of NOS within a plate tectonics unit and the second class received explicit instruction of NOS within a plate tectonics unit plus supporting activities focused on specific aspects of NOS. The instruction time for both classes was equalized and took place over a three week time period. The intention of this study was to see if the additional NOS activities helped students build a deeper understanding of NOS, or if a deep understanding could be formed solely through explicit and reflective discussion within content instruction. The results of the study showed that both classes progressed in their understanding of NOS. When the results of the two groups were compared, the group with the additional activities showed statistically significant gains on two of the four aspects of NOS assessed. These results suggest that the activities may have been valuable in promoting informed views, but more research is needed in this area.

  13. Dynamical correlations after a quantum quench.

    PubMed

    Essler, Fabian H L; Evangelisti, Stefano; Fagotti, Maurizio

    2012-12-14

    We consider dynamic (non-equal-time) correlation functions of local observables after a quantum quench. We show that, in the absence of long-range interactions in the final Hamiltonian, the dynamics is determined by the same ensemble that describes static (equal-time) correlations. For many integrable models, static correlation functions of local observables after a quantum quench relax to stationary values, which are described by a generalized Gibbs ensemble. The same generalized Gibbs ensemble then determines dynamic correlation functions, and the basic form of the fluctuation dissipation theorem holds, although the absorption and emission spectra are not simply related as in the thermal case. For quenches in the transverse field Ising chain, we derive explicit expressions for the time evolution of dynamic order parameter correlators after a quench.

  14. 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...

  15. 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

  16. 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

  17. 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

  18. Narcissistic Traits and Explicit Self-Esteem: The Moderating Role of Implicit Self-View

    PubMed Central

    Di Pierro, Rossella; Mattavelli, Simone; Gallucci, Marcello

    2016-01-01

    Objective: Whilst the relationship between narcissism and self-esteem has been studied for a long time, findings are still controversial. The majority of studies investigated narcissistic grandiosity (NG), neglecting the existence of vulnerable manifestations of narcissism. Moreover, recent studies have shown that grandiosity traits are not always associated with inflated explicit self-esteem. The aim of the present study is to investigate the relationship between narcissistic traits and explicit self-esteem, distinguishing between grandiosity and vulnerability. Moreover, we consider the role of implicit self-esteem in qualifying these associations. Method: Narcissistic traits, explicit and implicit self-esteem measures were assessed among 120 university students (55.8% women, Mage = 22.55, SD = 3.03). Results: Results showed different patterns of association between narcissistic traits and explicit self-esteem, depending on phenotypic manifestations of narcissism. Narcissistic vulnerability (NV) was linked to low explicit self-evaluations regardless of one’s levels of implicit self-esteem. On the other hand, the link between NG and explicit self-esteem was qualified by levels of implicit self-views, such that grandiosity was significantly associated with inflated explicit self-evaluations only at either high or medium levels of implicit self-views. Discussion: These findings showed that the relationship between narcissistic traits and explicit self-esteem is not univocal, highlighting the importance of distinguishing between NG and NV. Finally, the study suggested that both researchers and clinicians should consider the relevant role of implicit self-views in conditioning self-esteem levels reported explicitly by individuals with grandiose narcissistic traits. PMID:27920739

  19. A new heterogeneous asynchronous explicit-implicit time integrator for nonsmooth dynamics

    NASA Astrophysics Data System (ADS)

    Fekak, Fatima-Ezzahra; Brun, Michael; Gravouil, Anthony; Depale, Bruno

    2017-03-01

    In computational structural dynamics, particularly in the presence of nonsmooth behavior, the choice of the time-step and the time integrator has a critical impact on the feasibility of the simulation. Furthermore, in some cases, as in the case of a bridge crane under seismic loading, multiple time-scales coexist in the same problem. In that case, the use of multi-time scale methods is suitable. Here, we propose a new explicit-implicit heterogeneous asynchronous time integrator (HATI) for nonsmooth transient dynamics with frictionless unilateral contacts and impacts. Furthermore, we present a new explicit time integrator for contact/impact problems where the contact constraints are enforced using a Lagrange multiplier method. In other words, the aim of this paper consists in using an explicit time integrator with a fine time scale in the contact area for reproducing high frequency phenomena, while an implicit time integrator is adopted in the other parts in order to reproduce much low frequency phenomena and to optimize the CPU time. In a first step, the explicit time integrator is tested on a one-dimensional example and compared to Moreau-Jean's event-capturing schemes. The explicit algorithm is found to be very accurate and the scheme has generally a higher order of convergence than Moreau-Jean's schemes and provides also an excellent energy behavior. Then, the two time scales explicit-implicit HATI is applied to the numerical example of a bridge crane under seismic loading. The results are validated in comparison to a fine scale full explicit computation. The energy dissipated in the implicit-explicit interface is well controlled and the computational time is lower than a full-explicit simulation.

  20. Explicit Not Implicit Preferences Predict Conservation Intentions for Endangered Species and Biomes

    PubMed Central

    Chan, Kai M. A.; Satterfield, Terre; Zhao, Jiaying

    2017-01-01

    Conservation of biodiversity is determined in part by human preferences. Preferences relevant to conservation have been examined largely via explicit measures (e.g., a self-reported degree of liking), with implicit measures (e.g., preconscious, automatic evaluations) receiving relatively less attention. This is the case despite psychological evidence from other contexts that implicit preferences are more informative of behavior. Thus, the type of measure that predicts conservation intentions for biodiversity is unknown. We conducted three studies to examine conservation intentions in light of people’s explicit and implicit preferences toward four endangered species (sea otter, American badger, caribou, yellow-breasted chat) and four biomes (forest, ocean, grassland, tundra). In Study 1 (n = 55), we found that people implicitly preferred caribou most, but explicitly preferred sea otter most, with a significant multiple regression where participants’ explicit preferences dictated their stated intended donations for conservation of each species. In Study 2 (n = 57) we found that people implicitly and explicitly preferred forest and ocean over grassland and tundra. Explicit rather than implicit preferences predicted the intended donation for conservation of the ocean biome. Study 3 involved a broader online sample of participants (n = 463) and also found that explicit preferences dictated the intended donations for conservation of biomes and species. Our findings reveal discrepancies between implicit and explicit preferences toward species, but not toward biomes. Importantly, the results demonstrate that explicit rather than implicit preferences predict conservation intentions for biodiversity. The current findings have several implications for conservation and the communication of biodiversity initiatives. PMID:28135298

  1. Narcissistic Traits and Explicit Self-Esteem: The Moderating Role of Implicit Self-View.

    PubMed

    Di Pierro, Rossella; Mattavelli, Simone; Gallucci, Marcello

    2016-01-01

    Objective: Whilst the relationship between narcissism and self-esteem has been studied for a long time, findings are still controversial. The majority of studies investigated narcissistic grandiosity (NG), neglecting the existence of vulnerable manifestations of narcissism. Moreover, recent studies have shown that grandiosity traits are not always associated with inflated explicit self-esteem. The aim of the present study is to investigate the relationship between narcissistic traits and explicit self-esteem, distinguishing between grandiosity and vulnerability. Moreover, we consider the role of implicit self-esteem in qualifying these associations. Method: Narcissistic traits, explicit and implicit self-esteem measures were assessed among 120 university students (55.8% women, Mage = 22.55, SD = 3.03). Results: Results showed different patterns of association between narcissistic traits and explicit self-esteem, depending on phenotypic manifestations of narcissism. Narcissistic vulnerability (NV) was linked to low explicit self-evaluations regardless of one's levels of implicit self-esteem. On the other hand, the link between NG and explicit self-esteem was qualified by levels of implicit self-views, such that grandiosity was significantly associated with inflated explicit self-evaluations only at either high or medium levels of implicit self-views. Discussion: These findings showed that the relationship between narcissistic traits and explicit self-esteem is not univocal, highlighting the importance of distinguishing between NG and NV. Finally, the study suggested that both researchers and clinicians should consider the relevant role of implicit self-views in conditioning self-esteem levels reported explicitly by individuals with grandiose narcissistic traits.

  2. 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.

  3. Correlation of isocurvature perturbation and non-Gaussianity

    SciTech Connect

    Gong, Jinn-Ouk; Leung, Godfrey E-mail: godfrey.leung@apctp.org

    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 f{sub NL} ∼ 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 f{sub NL} itself does depend heavily on the axion parameters.

  4. Explicit robust schemes for implementation of general principal value-based constitutive models

    NASA Technical Reports Server (NTRS)

    Arnold, S. M.; Saleeb, A. F.; Tan, H. Q.; Zhang, Y.

    1993-01-01

    The issue of developing effective and robust schemes to implement general hyperelastic constitutive models is addressed. To this end, special purpose functions are used to symbolically derive, evaluate, and automatically generate the associated FORTRAN code for the explicit forms of the corresponding stress function and material tangent stiffness tensors. These explicit forms are valid for the entire deformation range. The analytical form of these explicit expressions is given here for the case in which the strain-energy potential is taken as a nonseparable polynomial function of the principle stretches.

  5. 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

  6. Spatially explicit simulation of peatland hydrology and carbon dioxide exchange: Influence of mesoscale topography

    NASA Astrophysics Data System (ADS)

    Sonnentag, O.; Chen, J. M.; Roulet, N. T.; Ju, W.; Govind, A.

    2008-06-01

    Carbon dynamics in peatlands are controlled, in large part, by their wetness as defined by water table depth and volumetric liquid soil moisture content. A common type of peatland is raised bogs that typically have a multiple-layer canopy of vascular plants over a Sphagnum moss ground cover. Their convex form restricts water supply to precipitation and water is shed toward the margins, usually by lateral subsurface flow. The hydraulic gradient for lateral subsurface flow is governed by the peat surface topography at the mesoscale (˜200 m to 5 km). To investigate the influence of mesoscale topography on wetness, evapotranspiration (ET), and gross primary productivity (GPP) in a bog during the snow-free period, we compare the outputs of a further developed version of the daily Boreal Ecosystem Productivity Simulator (BEPS) with observations made at the Mer Bleue peatland, located near Ottawa, Canada. Explicitly considering mesoscale topography, simulated total ET and GPP correlate well with measured ET (r = 0.91) and derived gross ecosystem productivity (GEP; r = 0.92). Both measured ET and derived GEP are simulated similarly well when mesoscale topography is neglected, but daily simulated values are systematically underestimated by about 10% and 12% on average, respectively, due to greater wetness resulting from the lack of lateral subsurface flow. Owing to the differences in moss surface conductances of water vapor and carbon dioxide with increasing moss water content, the differences in the spatial patterns of simulated total ET and GPP are controlled by the mesotopographic position of the moss ground cover.

  7. 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

  8. Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob's ladder

    NASA Astrophysics Data System (ADS)

    de Silva, Piotr; Corminboeuf, Clémence

    2015-09-01

    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.

  9. 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.

  10. Brain response to masked and unmasked facial emotions as a function of implicit and explicit personality self-concept of extraversion.

    PubMed

    Suslow, Thomas; Kugel, Harald; Lindner, Christian; Dannlowski, Udo; Egloff, Boris

    2017-01-06

    Extraversion-introversion is a personality dimension referring to individual differences in social behavior. In the past, neurobiological research on extraversion was almost entirely based upon questionnaires which inform about the explicit self-concept. Today, indirect measures are available that tap into the implicit self-concept of extraversion which is assumed to result from automatic processing functions. In our study, brain activation while viewing facial expression of affiliation relevant (i.e., happiness, and disgust) and irrelevant (i.e., fear) emotions was examined as a function of the implicit and explicit self-concept of extraversion and processing mode (automatic vs. controlled). 40 healthy volunteers watched blocks of masked and unmasked emotional faces while undergoing functional magnetic resonance imaging. The Implicit Association Test and the NEO Five-Factor Inventory were applied as implicit and explicit measures of extraversion which were uncorrelated in our sample. Implicit extraversion was found to be positively associated with neural response to masked happy faces in the thalamus and temporo-parietal regions and to masked disgust faces in cerebellar areas. Moreover, it was positively correlated with brain response to unmasked disgust faces in the amygdala and cortical areas. Explicit extraversion was not related to brain response to facial emotions when controlling trait anxiety. The implicit compared to the explicit self-concept of extraversion seems to be more strongly associated with brain activation not only during automatic but also during controlled processing of affiliation relevant facial emotions. Enhanced neural response to facial disgust could reflect high sensitivity to signals of interpersonal rejection in extraverts (i.e., individuals with affiliative tendencies).

  11. 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

  12. 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.

  13. Testing the semi-explicit assembly solvation model in the SAMPL3 community blind test

    NASA Astrophysics Data System (ADS)

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

    2012-05-01

    We report here a test of the Semi-Explicit Assembly (SEA) model in the solvation free energy category of the SAMPL3 blind prediction event (summer 2011). We tested how dependent the SEA results are on the chosen force field by performing calculations with both the General Amber and OPLS force fields. We compared our SEA results with full molecular dynamics simulations in explicit solvent. Of the 20 submissions, our SEA/OPLS results gave the second smallest RMS errors in free energies compared to experiments. SEA gives results that are very similar to those of its underlying force field and explicit solvent model. Hence, while the SEA water modeling approach is much faster than explicit solvent simulations, its predictions appear to be just as accurate.

  14. Implicit and explicit attitudes toward rape are associated with sexual aggression.

    PubMed

    Nunes, Kevin L; Hermann, Chantal A; Ratcliffe, Katie

    2013-09-01

    We examined the relationship between self-reported sexual aggression and implicit and explicit attitudes towards rape in a sample of 86 male heterosexual university students. Large, significant group differences were found between the most sexually aggressive participants and the nonaggressive participants, with the most sexually aggressive group showing less negative implicit and explicit attitudes towards rape (Cohen's d=0.76-1.20). Implicit and explicit attitudes provided complementary information such that together they were more strongly associated with sexual aggression than on their own. The current findings suggest that implicit and explicit attitudes towards rape are associated with sexual aggression. In addition to the broader set of cognitions that appear to be assessed by most self-report measures, the narrower construct of attitudes towards rape may be a fruitful avenue of further exploration for research, assessment, and treatment of sexual aggression.

  15. On Korn's first inequality for tangential or normal boundary conditions with explicit constants

    NASA Astrophysics Data System (ADS)

    Bauer, Sebastian; Pauly, Dirk

    2016-12-01

    We will prove that for piecewise smooth and concave domains Korn's first inequality holds for vector fields satisfying homogeneous normal or tangential boundary conditions with explicit Korn constant square root of 2.

  16. Implicit and explicit attitudes toward gay males and lesbians among heterosexual males and females.

    PubMed

    Breen, Amanda B; Karpinski, Andrew

    2013-01-01

    In this article, we examined explicit and implicit attitudes toward gay males and lesbians using the Single Category IAT (SC-IAT). In Study 1, we examined attitudes toward gay people in general. Participants reported positive explicit attitudes and neutral implicit attitudes toward gay people. In Study 2, we examined implicit and explicit attitudes toward gay men and lesbians separately. Participants rated gay men and lesbians positively on explicit attitude measures. Analysis of SC-IAT scores revealed neutral associations with gay men and positive associations with lesbians. As a secondary goal, we also tested the Balanced Identity Theory in both studies and did not find evidence of balance between implicit sexual orientation attitudes, implicit sexual identity, and implicit self-esteem using the SC-IAT.

  17. Explicit solutions to the intrinsic generalization for the wave and sine-Gordon equations

    NASA Astrophysics Data System (ADS)

    Gu, Chaohao; Hu, Hesheng

    1993-09-01

    The Darboux matrix method is used to study intrinsic generalized wave equation and intrinsic generalized sine-Gordon equation which have been studied by Beals and Tenenblat. Explicit formulas for exact solutions are obtained.

  18. Brief Report: Effects of Subtle and Explicit Health Messages on Food Choice

    PubMed Central

    Wagner, Heather; Howland, Maryhope; Mann, Traci

    2014-01-01

    Objective Explicitly—as opposed to subtly—labeling a food healthy may inadvertently license people to indulge, imply that the food tastes bad, or lead to reactance. We investigated the effects of explicit and subtle health messages on individuals’ food selection in two field studies. Methods We manipulated the signs on healthy foods such that they explicitly stated that the food was healthy, subtly suggested it with an image, or did not mention health. As participants, attendees at academic conferences, approached registration tables, research assistants recorded the number and type of snacks individuals chose. Results Participants were more likely to choose the healthy food when it was labeled with the subtle health message than when it was labeled with the explicit health message, which itself was not more effective than the control message. Conclusion Subtle messages may be more useful than explicit health messages in encouraging individuals to make a healthy snack choice. PMID:24467259

  19. Sport fans: evaluating the consistency between implicit and explicit attitudes toward favorite and rival teams.

    PubMed

    Wenger, Jay L; Brown, Roderick O

    2014-04-01

    Sport fans often foster very positive attitudes for their favorite teams and less favorable attitudes for opponents. The current research was designed to evaluate the consistency that might exist between implicit and explicit measures of those attitudes. College students (24 women, 16 men) performed a version of the Implicit Association Test related to their favorite and rival teams. Participants also reported their attitudes for these teams explicitly, via self-report instruments. When responding to the IAT, participants' responses were faster when they paired positive words with concepts related to favorite teams and negative words with rival teams, indicating implicit favorability for favorite teams and implicit negativity for rival teams. This pattern of implicit favorability and negativity was consistent with what participants reported explicitly via self-report. The importance of evaluating implicit attitudes and the corresponding consistency with explicit attitudes are discussed.

  20. Associative and propositional processes in evaluation: an integrative review of implicit and explicit attitude change.

    PubMed

    Gawronski, Bertram; Bodenhausen, Galen V

    2006-09-01

    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. Whereas associative processes are characterized by mere activation independent of subjective truth or falsity, propositional reasoning is concerned with the validation of evaluations and beliefs. The proposed associative-propositional evaluation (APE) model makes specific assumptions about the mutual interplay of the 2 processes, implying several mechanisms that lead to symmetric or asymmetric changes in implicit and explicit attitudes. The model integrates a broad range of empirical evidence and implies several new predictions for implicit and explicit attitude change.

  1. [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.

  2. 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.

  3. 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.

  4. Explicit symplectic algorithms based on generating functions for charged particle dynamics.

    PubMed

    Zhang, Ruili; Qin, Hong; Tang, Yifa; Liu, Jian; He, Yang; Xiao, Jianyuan

    2016-07-01

    Dynamics of a charged particle in the canonical coordinates is a Hamiltonian system, and the well-known symplectic algorithm has been regarded as the de facto method for numerical integration of Hamiltonian systems due to its long-term accuracy and fidelity. For long-term simulations with high efficiency, explicit symplectic algorithms are desirable. However, it is generally believed that explicit symplectic algorithms are only available for sum-separable Hamiltonians, and this restriction limits the application of explicit symplectic algorithms to charged particle dynamics. To overcome this difficulty, we combine the familiar sum-split method and a generating function method to construct second- and third-order explicit symplectic algorithms for dynamics of charged particle. The generating function method is designed to generate explicit symplectic algorithms for product-separable Hamiltonian with form of H(x,p)=p_{i}f(x) or H(x,p)=x_{i}g(p). Applied to the simulations of charged particle dynamics, the explicit symplectic algorithms based on generating functions demonstrate superiorities in conservation and efficiency.

  5. The continued influence of implied and explicitly stated misinformation in news reports.

    PubMed

    Rich, Patrick R; Zaragoza, Maria S

    2016-01-01

    The piecemeal reporting of unfolding news events can lead to the reporting of mistaken information (or misinformation) about the cause of the newsworthy event, which later needs to be corrected. Studies of the continued influence effect have shown, however, that corrections are not entirely effective in reversing the effects of initial misinformation. Instead, participants continue to rely on the discredited misinformation when asked to draw inferences and make judgments about the news story. Most prior studies have employed misinformation that explicitly states the likely cause of an outcome. However, news stories do not always provide misinformation explicitly, but instead merely imply that something or someone might be the cause of an adverse outcome. Two experiments employing both direct and indirect measures of misinformation reliance were conducted to assess whether implied misinformation is more resistant to correction than explicitly stated misinformation. The results supported this prediction. Experiment 1 showed that corrections reduced misinformation reliance in both the explicit and implied conditions, but the correction was much less effective following implied misinformation. Experiment 2 showed that implied misinformation was more resistant to correction than explicit misinformation, even when the correction was paired with an alternative explanation. Finally, Experiment 3 showed that greater resistance to correction in the implied misinformation condition did not reflect greater disbelief in the correction. Potential reasons why implied misinformation is more difficult to correct than explicitly provided misinformation are discussed. (PsycINFO Database Record

  6. Increasing Explicit Sequence Knowledge by Odor Cueing during Sleep in Men but not Women.

    PubMed

    Diekelmann, Susanne; Born, Jan; Rasch, Björn

    2016-01-01

    Sleep consolidates newly acquired memories. Beyond stabilizing memories, sleep is thought to reorganize memory representations such that invariant structures, statistical regularities and even new explicit knowledge are extracted. Whereas increasing evidence suggests that the stabilization of memories during sleep can be facilitated by cueing with learning-associated stimuli, the effect of cueing on memory reorganization is less well understood. Here we asked whether olfactory cueing during sleep enhances the generation of explicit knowledge about an implicitly learned procedural memory task. Subjects were trained on a serial reaction time task (SRTT) containing a hidden 12-element sequence in the presence of an odor. During subsequent sleep, half of the subjects were re-exposed to the odor during periods of slow wave sleep (SWS), while the other half received odorless vehicle. In the next morning, subjects were tested on their explicit knowledge about the underlying sequence in a free recall test and a generation task. Although odor cueing did not significantly affect overall explicit knowledge, differential effects were evident when analyzing male and female subjects separately. Explicit sequence knowledge, both in free recall and the generation task, was enhanced by odor cueing in men, whereas women showed no cueing effect. Procedural skill in the SRTT was not affected by cueing, neither in men nor in women. These findings suggest that olfactory memory reactivation can increase explicit knowledge about implicitly learned information, but only in men. Hormonal differences due to menstrual cycle phase and/or hormonal contraceptives might explain the lacking effect in women.

  7. Increasing Explicit Sequence Knowledge by Odor Cueing during Sleep in Men but not Women

    PubMed Central

    Diekelmann, Susanne; Born, Jan; Rasch, Björn

    2016-01-01

    Sleep consolidates newly acquired memories. Beyond stabilizing memories, sleep is thought to reorganize memory representations such that invariant structures, statistical regularities and even new explicit knowledge are extracted. Whereas increasing evidence suggests that the stabilization of memories during sleep can be facilitated by cueing with learning-associated stimuli, the effect of cueing on memory reorganization is less well understood. Here we asked whether olfactory cueing during sleep enhances the generation of explicit knowledge about an implicitly learned procedural memory task. Subjects were trained on a serial reaction time task (SRTT) containing a hidden 12-element sequence in the presence of an odor. During subsequent sleep, half of the subjects were re-exposed to the odor during periods of slow wave sleep (SWS), while the other half received odorless vehicle. In the next morning, subjects were tested on their explicit knowledge about the underlying sequence in a free recall test and a generation task. Although odor cueing did not significantly affect overall explicit knowledge, differential effects were evident when analyzing male and female subjects separately. Explicit sequence knowledge, both in free recall and the generation task, was enhanced by odor cueing in men, whereas women showed no cueing effect. Procedural skill in the SRTT was not affected by cueing, neither in men nor in women. These findings suggest that olfactory memory reactivation can increase explicit knowledge about implicitly learned information, but only in men. Hormonal differences due to menstrual cycle phase and/or hormonal contraceptives might explain the lacking effect in women. PMID:27147995

  8. Explicit symplectic algorithms based on generating functions for charged particle dynamics

    NASA Astrophysics Data System (ADS)

    Zhang, Ruili; Qin, Hong; Tang, Yifa; Liu, Jian; He, Yang; Xiao, Jianyuan

    2016-07-01

    Dynamics of a charged particle in the canonical coordinates is a Hamiltonian system, and the well-known symplectic algorithm has been regarded as the de facto method for numerical integration of Hamiltonian systems due to its long-term accuracy and fidelity. For long-term simulations with high efficiency, explicit symplectic algorithms are desirable. However, it is generally believed that explicit symplectic algorithms are only available for sum-separable Hamiltonians, and this restriction limits the application of explicit symplectic algorithms to charged particle dynamics. To overcome this difficulty, we combine the familiar sum-split method and a generating function method to construct second- and third-order explicit symplectic algorithms for dynamics of charged particle. The generating function method is designed to generate explicit symplectic algorithms for product-separable Hamiltonian with form of H (x ,p ) =pif (x ) or H (x ,p ) =xig (p ) . Applied to the simulations of charged particle dynamics, the explicit symplectic algorithms based on generating functions demonstrate superiorities in conservation and efficiency.

  9. Electron correlation dynamics in atoms and molecules.

    PubMed

    Nest, M; Ludwig, M; Ulusoy, I; Klamroth, T; Saalfrank, P

    2013-04-28

    In this paper, we present quantum dynamical calculations on electron correlation dynamics in atoms and molecules using explicitly time-dependent ab initio configuration interaction theory. The goals are (i) to show that in which cases it is possible to switch off the electronic correlation by ultrashort laser pulses, and (ii) to understand the temporal evolution and the time scale on which it reappears. We characterize the appearance of correlation through electron-electron scattering when starting from an uncorrelated state, and we identify pathways for the preparation of a Hartree-Fock state from the correlated, true ground state. Exemplary results for noble gases, alkaline earth elements, and selected molecules are provided. For Mg we show that the uncorrelated state can be prepared using a shaped ultrashort laser pulse.

  10. On the measurability of quantum correlation functions

    NASA Astrophysics Data System (ADS)

    de Lima Bernardo, Bertúlio; Azevedo, Sérgio; Rosas, Alexandre

    2015-05-01

    The concept of correlation function is widely used in classical statistical mechanics to characterize how two or more variables depend on each other. In quantum mechanics, on the other hand, there are observables that cannot be measured at the same time; the so-called incompatible observables. This prospect imposes a limitation on the definition of a quantum analog for the correlation function in terms of a sequence of measurements. Here, based on the notion of sequential weak measurements, we circumvent this limitation by introducing a framework to measure general quantum correlation functions, in principle, independently of the state of the system and the operators involved. To illustrate, we propose an experimental configuration to obtain explicitly the quantum correlation function between two Pauli operators, in which the input state is an arbitrary mixed qubit state encoded on the polarization of photons.

  11. On the measurability of quantum correlation functions

    SciTech Connect

    Lima Bernardo, Bertúlio de Azevedo, Sérgio; Rosas, Alexandre

    2015-05-15

    The concept of correlation function is widely used in classical statistical mechanics to characterize how two or more variables depend on each other. In quantum mechanics, on the other hand, there are observables that cannot be measured at the same time; the so-called incompatible observables. This prospect imposes a limitation on the definition of a quantum analog for the correlation function in terms of a sequence of measurements. Here, based on the notion of sequential weak measurements, we circumvent this limitation by introducing a framework to measure general quantum correlation functions, in principle, independently of the state of the system and the operators involved. To illustrate, we propose an experimental configuration to obtain explicitly the quantum correlation function between two Pauli operators, in which the input state is an arbitrary mixed qubit state encoded on the polarization of photons.

  12. The Case for Explicit Teaching: Why What You Don't Know Won't Help You.

    ERIC Educational Resources Information Center

    Williams, Joseph M.; Colomb, Gregory G.

    1993-01-01

    Responds to Aviva Freedman's article on explicit instruction of genre in the same issue of the journal. Reviews Freedman's argument. Disagrees with Freedman's conclusion that explicit instruction is not useful. Argues that research indicates that explicit instruction of genres can be beneficial to students. (HB)

  13. Physiological correlates of mental workload

    NASA Technical Reports Server (NTRS)

    Zacharias, G. L.

    1980-01-01

    A literature review was conducted to assess the basis of and techniques for physiological assessment of mental workload. The study findings reviewed had shortcomings involving one or more of the following basic problems: (1) physiologic arousal can be easily driven by nonworkload factors, confounding any proposed metric; (2) the profound absence of underlying physiologic models has promulgated a multiplicity of seemingly arbitrary signal processing techniques; (3) the unspecified multidimensional nature of physiological "state" has given rise to a broad spectrum of competing noncommensurate metrics; and (4) the lack of an adequate definition of workload compels physiologic correlations to suffer either from the vagueness of implicit workload measures or from the variance of explicit subjective assessments. Using specific studies as examples, two basic signal processing/data reduction techniques in current use, time and ensemble averaging are discussed.

  14. Shifting from implicit to explicit knowledge: different roles of early- and late-night sleep.

    PubMed

    Yordanova, Juliana; Kolev, Vasil; Verleger, Rolf; Bataghva, Zhamak; Born, Jan; Wagner, Ullrich

    2008-07-01

    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) sleep in this process. Implicit and explicit knowledge (insight) related to a hidden regularity were assessed in an associative motor-learning task (number reduction task, NRT), which was performed in two sessions (initial practice and retest) separated by 3 h of either early-night sleep, rich in SWS, or of late-night sleep, rich in REM sleep. About half of the participants developed signs of implicit rule knowledge (i.e., speeded reaction times for responses determined by the hidden regularity) at initial practice preceding early or late sleep. Of these, half developed explicit knowledge across early-night sleep, significantly more than across late-night sleep. In contrast, late-night subjects preferentially remained on the level of implicit rule knowledge after sleep. Participants who did not develop implicit knowledge before sleep had comparable rates of transition to implicit or explicit knowledge across early and late sleep. If subjects gained explicit knowledge across sleep, this was associated with lower amounts of REM sleep, specifically in the late-night group. SWS predominant during the early night may restructure implicit memory representations in a way that allows creating an explicit representation afterward, whereas REM sleep in the late night appears to stabilize them in their implicit form.

  15. Correlated states of a quantum oscillator acted by short pulses

    NASA Technical Reports Server (NTRS)

    Manko, O. V.

    1993-01-01

    Correlated squeezed states for a quantum oscillator are constructed based on the method of quantum integrals of motion. The quantum oscillator is acted upon by short duration pulses. Three delta-kickings of frequency are used to model the pulses' dependence upon the time aspects of the frequency of the oscillator. Additionally, the correlation coefficient and quantum variances of operations of coordinates and momenta are written in explicit form.

  16. Spin entanglement loss by local correlation transfer to the momentum

    SciTech Connect

    Lamata, Lucas; Leon, Juan; Salgado, David

    2006-05-15

    We show the decrease of spin-spin entanglement between two s=(1/2) fermions or two photons due to local transfer of correlations from the spin to the momentum degree of freedom of one of the two particles. We explicitly show how this phenomenon operates in the case where one of the two fermions (photons) passes through a local homogeneous magnetic field (optically active medium), losing its spin correlations with the other particle.

  17. Are mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? A comparative study of continuum, explicit and mixed solvation models.

    SciTech Connect

    Kamerlin, Shina C. L.; Haranczyk, Maciej; Warshel, Arieh

    2009-05-01

    Phosphate hydrolysis is ubiquitous in biology. However, despite intensive research on this class of reactions, the precise nature of the reaction mechanism remains controversial. In this work, we have examined the hydrolysis of three homologous phosphate diesters. The solvation free energy was simulated by means of either an implicit solvation model (COSMO), hybrid quantum mechanical / molecular mechanical free energy perturbation (QM/MM-FEP) or a mixed solvation model in which N water molecules were explicitly included in the ab initio description of the reacting system (where N=1-3), with the remainder of the solvent being implicitly modelled as a continuum. Here, both COSMO and QM/MM-FEP reproduce Delta Gobs within an error of about 2kcal/mol. However, we demonstrate that in order to obtain any form of reliable results from a mixed model, it is essential to carefully select the explicit water molecules from short QM/MM runs that act as a model for the true infinite system. Additionally, the mixed models tend to be increasingly inaccurate the more explicit water molecules are placed into the system. Thus, our analysis indicates that this approach provides an unreliable way for modelling phosphate hydrolysis in solution.

  18. The Effects of Obesity-Related Health Messages on Explicit and Implicit Weight Bias.

    PubMed

    Rudolph, Almut; Hilbert, Anja

    2016-01-01

    The pervasiveness of explicit and implicit weight bias (WB) defined as negative stereotypes and prejudice regarding one's weight has been observed among individuals of all weight categories. As a source of WB, health messages have been discussed due to reinforcing stigmatizing notions. The present study sought to investigate whether health messages (i.e., eat healthy, become physically active) have the potential to increase explicit and implicit WB. Participants (N = 144) from the community were randomized to either an experimental group (EG) or a control group (CG). While the EG was presented with health messages, the CG was presented with neutral information. Before and after manipulation, participants completed measures of explicit and implicit WB. Paired samples t-test revealed no differences in explicit WB after manipulation, however, a small effect decrease of implicit WB in the EG but not in the CG was found. This study provided evidence that health messages might have differential impact to change WB. According to dual-model approaches, explicit and implicit WB tap into two different information processing systems, and thus were differentially affected by health messages. Brief exposure to health messages might have the potential to contribute to health behavior and to mitigate implicit WB.

  19. The Effects of Obesity-Related Health Messages on Explicit and Implicit Weight Bias

    PubMed Central

    Rudolph, Almut; Hilbert, Anja

    2017-01-01

    The pervasiveness of explicit and implicit weight bias (WB) defined as negative stereotypes and prejudice regarding one’s weight has been observed among individuals of all weight categories. As a source of WB, health messages have been discussed due to reinforcing stigmatizing notions. The present study sought to investigate whether health messages (i.e., eat healthy, become physically active) have the potential to increase explicit and implicit WB. Participants (N = 144) from the community were randomized to either an experimental group (EG) or a control group (CG). While the EG was presented with health messages, the CG was presented with neutral information. Before and after manipulation, participants completed measures of explicit and implicit WB. Paired samples t-test revealed no differences in explicit WB after manipulation, however, a small effect decrease of implicit WB in the EG but not in the CG was found. This study provided evidence that health messages might have differential impact to change WB. According to dual-model approaches, explicit and implicit WB tap into two different information processing systems, and thus were differentially affected by health messages. Brief exposure to health messages might have the potential to contribute to health behavior and to mitigate implicit WB. PMID:28123375

  20. An explicit expression for determining cometabolism kinetics using progress curve analysis.

    PubMed

    Goudar, Chetan T

    2012-05-31

    We present an explicit expression for describing the kinetics of cometabolic biotransformation of environmental pollutants. This expression is based on the Lambert W function and explicitly relates the substrate concentration, S, to time, t, the two experimentally measured variables. This explicit relationship simplifies kinetic parameter estimation as differential equation solution and iterative estimation of the substrate concentration are eliminated. The applicability of this new expression for nonlinear kinetic parameter estimation was first demonstrated using noise containing synthetic data where final estimates of the kinetic parameters were very close to their actual values. Subsequently 1.1.1-trichloroethane degradation data at initial concentrations of 750 and 375 μM were described using the explicit expression resulting in r and K(s) estimates of 0.26 μM/mg d and 28.08 μM and 0.30 μM/mg d and 28.70 μM, respectively, very similar to 0.276 μM/mg d and 31.2 μM, respectively, that were reported in the original study. The new explicit expression presented in this study simplifies estimation of cometabolic kinetic parameters and can be easily used across all computational platforms thereby providing an attractive alternative for progress curve analysis.