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Sample records for potential theory

  1. Potential theory of radiation

    NASA Technical Reports Server (NTRS)

    Chiu, Huei-Huang

    1989-01-01

    A theoretical method is being developed by which the structure of a radiation field can be predicted by a radiation potential theory, similar to a classical potential theory. The introduction of a scalar potential is justified on the grounds that the spectral intensity vector is irrotational. The vector is also solenoidal in the limits of a radiation field in complete radiative equilibrium or in a vacuum. This method provides an exact, elliptic type equation that will upgrade the accuracy and the efficiency of the current CFD programs required for the prediction of radiation and flow fields. A number of interesting results emerge from the present study. First, a steady state radiation field exhibits an optically modulated inverse square law distribution character. Secondly, the unsteady radiation field is structured with two conjugate scalar potentials. Each is governed by a Klein-Gordon equation with a frictional force and a restoring force. This steady potential field structure and the propagation of radiation potentials are consistent with the well known results of classical electromagnetic theory. The extension of the radiation potential theory for spray combustion and hypersonic flow is also recommended.

  2. Scattering theory for arbitrary potentials

    SciTech Connect

    Kadyrov, A.S.; Bray, I.; Stelbovics, A.T.; Mukhamedzhanov, A.M.

    2005-09-15

    The fundamental quantities of potential scattering theory are generalized to accommodate long-range interactions. Definitions for the scattering amplitude and wave operators valid for arbitrary interactions including potentials with a Coulomb tail are presented. It is shown that for the Coulomb potential the generalized amplitude gives the physical on-shell amplitude without recourse to a renormalization procedure.

  3. Noncommutative potential theory: A survey

    NASA Astrophysics Data System (ADS)

    Cipriani, Fabio

    2016-07-01

    The aim of these notes is to provide an introduction to Noncommutative Potential Theory as given at I.N.D.A.M.-C.N.R.S. "Noncommutative Geometry and Applications" Lectures, Villa Mondragone-Frascati June 2014.

  4. Full potential multiple scattering theory

    SciTech Connect

    MacLaren, J.M.

    1994-10-20

    A practical method for performing self-consistent electronic structure calculations based upon full-potential multiple-scattering theory is presented. Solutions to the single site Schroedinger equation are obtained by solving coupled channel integral equations for a potential which is analytically continued out to the circumscribing sphere. This potential coincides with the full cell potential inside each atomic cell. Scattering matrices and wavefunctions for the full cell potential are obtained from surface Wronskian relations. The charge density is obtained from the single particle Green`s function. This Green`s function is computed using the cell scattering matrices and wavefunctions using the layer multiple scattering theory. Self consistent solutions require a solution at each iteration to the Poisson equation. The Poisson equation is solved using a variational cellular method. In the approach a local solution to each cell is augmented by adding a series of regular harmonics (solutions to Laplace`s equation). Minimizing the coulomb energy, subject to continuity of the potential across all cell boundary provides an expression for the coefficients of the regular harmonics. This method is applied to BCC Nb. Calculated properties converge well in angular momentum and show comparable accuracy to full potential linearized muffin-tin orbital calculations.

  5. Potential Theory for Directed Networks

    PubMed Central

    Zhang, Qian-Ming; Lü, Linyuan; Wang, Wen-Qiang; Zhou, Tao

    2013-01-01

    Uncovering factors underlying the network formation is a long-standing challenge for data mining and network analysis. In particular, the microscopic organizing principles of directed networks are less understood than those of undirected networks. This article proposes a hypothesis named potential theory, which assumes that every directed link corresponds to a decrease of a unit potential and subgraphs with definable potential values for all nodes are preferred. Combining the potential theory with the clustering and homophily mechanisms, it is deduced that the Bi-fan structure consisting of 4 nodes and 4 directed links is the most favored local structure in directed networks. Our hypothesis receives strongly positive supports from extensive experiments on 15 directed networks drawn from disparate fields, as indicated by the most accurate and robust performance of Bi-fan predictor within the link prediction framework. In summary, our main contribution is twofold: (i) We propose a new mechanism for the local organization of directed networks; (ii) We design the corresponding link prediction algorithm, which can not only testify our hypothesis, but also find out direct applications in missing link prediction and friendship recommendation. PMID:23408979

  6. Perturbation Theory for Superfluid in Nonuniform Potential

    NASA Astrophysics Data System (ADS)

    Koshida, Shinji; Kato, Yusuke

    2016-05-01

    Perturbation theory of superfluid fraction in terms of nonuniform potential is constructed. We find that the coefficient of the leading term is determined by the dynamical structure factor or density fluctuation of the system. The results for the ideal Bose gas and the interacting Bose system with linear dispersion are consistent to implications from Landau's criterion. We also find that the superfluidity of Tomonaga-Luttinger liquid with K>2 is shown to be stable against nonuniform potential.

  7. General Potential Theory of Arbitrary Wing Sections

    NASA Technical Reports Server (NTRS)

    Theodorsen, T.; Garrick, I. E.

    1979-01-01

    The problem of determining the two dimensional potential flow around wing sections of any shape is examined. The problem is condensed into the compact form of an integral equation capable of yielding numerical solutions by a direct process. An attempt is made to analyze and coordinate the results of earlier studies relating to properties of wing sections. The existing approximate theory of thin wing sections and the Joukowski theory with its numerous generalizations are reduced to special cases of the general theory of arbitrary sections, permitting a clearer perspective of the entire field. The method which permits the determination of the velocity at any point of an arbitrary section and the associated lift and moments is described. The method is also discussed in terms for developing new shapes of preassigned aerodynamical properties.

  8. Multiple scattering theory for space filling potentials

    SciTech Connect

    Butler, W.H. ); Brown, R.G. . Dept. of Physics); Nesbet, R.K. . Almaden Research Center)

    1990-01-01

    Multiple scattering theory (MST) provides an efficient technique for solving the wave equation for the special case of muffin-tin potentials. Here MST is extended to treat space filling non-muffin tin potentials and its validity, accuracy and efficiency are tested by application of the two dimensional empty lattice test. For this test it is found that the traditional formulation of MST does not coverage as the number of partial waves is increased. A simple modification of MST, however, allows this problem to be solved exactly and efficiently. 15 refs., 3 tabs.

  9. Aerodynamic preliminary analysis system. Part 1: Theory. [linearized potential theory

    NASA Technical Reports Server (NTRS)

    Bonner, E.; Clever, W.; Dunn, K.

    1978-01-01

    A comprehensive aerodynamic analysis program based on linearized potential theory is described. The solution treats thickness and attitude problems at subsonic and supersonic speeds. Three dimensional configurations with or without jet flaps having multiple non-planar surfaces of arbitrary planform and open or closed slender bodies of non-circular contour may be analyzed. Longitudinal and lateral-directional static and rotary derivative solutions may be generated. The analysis was implemented on a time sharing system in conjunction with an input tablet digitizer and an interactive graphics input/output display and editing terminal to maximize its responsiveness to the preliminary analysis problem. Nominal case computation time of 45 CPU seconds on the CDC 175 for a 200 panel simulation indicates the program provides an efficient analysis for systematically performing various aerodynamic configuration tradeoff and evaluation studies.

  10. Theory of scattering by complex potentials

    SciTech Connect

    Thylwe, K.; Froeman, N.

    1983-10-15

    The scattering problem for a non-relativistic spinless particle under the influence of a complex effective potential, which is spherically symmetric and tends to zero faster than 1/r at infinity, is considered. Certain general relations, which illuminate the influence of the imaginary part of the potential on the scattering process, are derived with the use of the expression for the probability current density. The rigorous phase-integral method developed by N. Froeman and P. O. Froeman is used for obtaining an exact, general formula for the scattering matrix, or equivalently, for the phase shift. The formula is expressed in terms of phase-integral approximations of an arbitrary order and certain quantities defined by convergent series. Estimating the latter quantities and omitting small corrections, an approximate formula is derived for the phase shift, valid for the case that only one complex turning point contributes essentially to the phase shift. Criteria for classifying a scattering problem as such a one-turning-point problem are given. The treatment is made general enough to also cover situations of interest in Regge-pole or complex angular momentum theory.

  11. Nucleon Optical Potential in Brueckner Theory

    SciTech Connect

    Haider, Wasi

    2008-10-13

    Recent results of g-matrix calculation of the nucleon optical potential are presented and their predictions are compared with experimental data for Sn-isotopes. Corrections to spin-orbit part of the potential are discussed. Extension of Bethe's method to calculate three nucleon interaction effects in the nucleon optical potential is presented.

  12. CAI in Music Theory: Paradigms: Potential: Problems.

    ERIC Educational Resources Information Center

    Hultberg, W. Earle; Hultberg, Mary Lou

    Computer-assisted instructional programs have been developed at the State University College at Potsdam, New York, to teach basic concepts of music theory. The Computer-based Learning Experiences in Music Fundamentals (CLEF) project has spawned computer assisted instruction (CAI) programs which use an IBM 360/30 configuration with 2741 terminals…

  13. Effective potential in density matrix functional theory.

    PubMed

    Nagy, A; Amovilli, C

    2004-10-01

    In the previous paper it was shown that in the ground state the diagonal of the spin independent second-order density matrix n can be determined by solving a single auxiliary equation of a two-particle problem. Thus the problem of an arbitrary system with even electrons can be reduced to a two-particle problem. The effective potential of the two-particle equation contains a term v(p) of completely kinetic origin. Virial theorem and hierarchy of equations are derived for v(p) and simple approximations are proposed. A relationship between the effective potential u(p) of the shape function equation and the potential v(p) is established.

  14. Effective potential in density matrix functional theory.

    PubMed

    Nagy, A; Amovilli, C

    2004-10-01

    In the previous paper it was shown that in the ground state the diagonal of the spin independent second-order density matrix n can be determined by solving a single auxiliary equation of a two-particle problem. Thus the problem of an arbitrary system with even electrons can be reduced to a two-particle problem. The effective potential of the two-particle equation contains a term v(p) of completely kinetic origin. Virial theorem and hierarchy of equations are derived for v(p) and simple approximations are proposed. A relationship between the effective potential u(p) of the shape function equation and the potential v(p) is established. PMID:15473719

  15. General Potential Theory of Arbitrary Wing Section

    NASA Technical Reports Server (NTRS)

    Theodorsen, T; Garrick, I E

    1934-01-01

    This report gives the exact treatment of the problem of determining the 2-dimensional potential flow around wing sections of any type. The treatment is based directly on the solution of this problem as advanced by Theodorsen in NACA-TR-411. The problem condenses into the compact form of an integral equation capable of yielding numerical solutions by a direct process.

  16. Thermal density functional theory, ensemble density functional theory, and potential functional theory for warm dense matter

    NASA Astrophysics Data System (ADS)

    Pribram-Jones, Aurora

    Warm dense matter (WDM) is a high energy phase between solids and plasmas, with characteristics of both. It is present in the centers of giant planets, within the earth's core, and on the path to ignition of inertial confinement fusion. The high temperatures and pressures of warm dense matter lead to complications in its simulation, as both classical and quantum effects must be included. One of the most successful simulation methods is density functional theory-molecular dynamics (DFT-MD). Despite great success in a diverse array of applications, DFT-MD remains computationally expensive and it neglects the explicit temperature dependence of electron-electron interactions known to exist within exact DFT. Finite-temperature density functional theory (FT DFT) is an extension of the wildly successful ground-state DFT formalism via thermal ensembles, broadening its quantum mechanical treatment of electrons to include systems at non-zero temperatures. Exact mathematical conditions have been used to predict the behavior of approximations in limiting conditions and to connect FT DFT to the ground-state theory. An introduction to FT DFT is given within the context of ensemble DFT and the larger field of DFT is discussed for context. Ensemble DFT is used to describe ensembles of ground-state and excited systems. Exact conditions in ensemble DFT and the performance of approximations depend on ensemble weights. Using an inversion method, exact Kohn-Sham ensemble potentials are found and compared to approximations. The symmetry eigenstate Hartree-exchange approximation is in good agreement with exact calculations because of its inclusion of an ensemble derivative discontinuity. Since ensemble weights in FT DFT are temperature-dependent Fermi weights, this insight may help develop approximations well-suited to both ground-state and FT DFT. A novel, highly efficient approach to free energy calculations, finite-temperature potential functional theory, is derived, which has the

  17. Conformally invariant fractals and potential theory

    PubMed

    Duplantier

    2000-02-14

    The multifractal (MF) distribution of the electrostatic potential near any conformally invariant fractal boundary, like a critical O(N) loop or a Q-state Potts cluster, is solved in two dimensions. The dimension &fcirc;(straight theta) of the boundary set with local wedge angle straight theta is &fcirc;(straight theta) = pi / straight theta-25-c / 12 (pi-straight theta)(2) / straight theta(2pi-straight theta), with c the central charge of the model. As a corollary, the dimensions D(EP) of the external perimeter and D(H) of the hull of a Potts cluster obey the duality equation (D(EP)-1) (D(H)-1) = 1 / 4. A related covariant MF spectrum is obtained for self-avoiding walks anchored at cluster boundaries.

  18. Inter-Meson Potentials in Dual Ginzburg-Landau Theory

    NASA Astrophysics Data System (ADS)

    Kodama, H.; Matsubara, Y.; Ohno, S.; Suzuki, T.

    1997-12-01

    We calculate inter-meson potentials numerically by solving classical equations of motion derived from dual Ginzburg-Landau (DGL) theory. Inter-meson potentials in DGL theory are shown to be similar to those of the string-flip model and reproduce behavior of the short-range interaction quite well at the classical level. We also compare our results with those from lattice QCD Monte Carlo calculations in the SU(2) case.

  19. Quantum mechanical embedding theory based on a unique embedding potential

    SciTech Connect

    Chen Huang; Pavone, Michele; Carter, Emily A.

    2011-04-21

    We remove the nonuniqueness of the embedding potential that exists in most previous quantum mechanical embedding schemes by letting the environment and embedded region share a common embedding (interaction) potential. To efficiently solve for the embedding potential, an optimized effective potential method is derived. This embedding potential, which eschews use of approximate kinetic energy density functionals, is then used to describe the environment while a correlated wavefunction (CW) treatment of the embedded region is employed. We first demonstrate the accuracy of this new embedded CW (ECW) method by calculating the van der Waals binding energy curve between a hydrogen molecule and a hydrogen chain. We then examine the prototypical adsorption of CO on a metal surface, here the Cu(111) surface. In addition to obtaining proper site ordering (top site most stable) and binding energies within this theory, the ECW exhibits dramatic changes in the p-character of the CO 4{sigma} and 5{sigma} orbitals upon adsorption that agree very well with x-ray emission spectra, providing further validation of the theory. Finally, we generalize our embedding theory to spin-polarized quantum systems and discuss the connection between our theory and partition density functional theory.

  20. Nonisentropic unsteady three dimensional small disturbance potential theory

    NASA Technical Reports Server (NTRS)

    Gibbons, M. D.; Whitlow, W., Jr.; Williams, M. H.

    1986-01-01

    Modifications that allow for more accurate modeling of flow fields when strong shocks are present were made into three dimensional transonic small disturbance (TSD) potential theory. The Engquist-Osher type-dependent differencing was incorporated into the solution algorithm. The modified theory was implemented in the XTRAN3S computer code. Steady flows over a rectangular wing with a constant NACA 0012 airfoil section and an aspect ratio of 12 were calculated for freestream Mach numbers (M) of 0.82, 0.84, and 0.86. The obtained results are compared using the modified and unmodified TSD theories and the results from a three dimensional Euler code are presented. Nonunique solutions in three dimensions are shown to appear for the rectangular wing as aspect ratio increases. Steady and unsteady results are shown for the RAE tailplane model at M = 0.90. Calculations using unmodified theory, modified theory and experimental data are compared.

  1. Microscopic Theory of Heavy-Ion Interaction Potentials.

    NASA Astrophysics Data System (ADS)

    Katoot, Mohammad Walid

    Heavy-ion interaction potentials are calculated in a realistic, fully microscopic theory. The theory is based on the nonrelativistic quantum theory of many-body systems and is formulated in the language of second quantization; it utilizes a molecular set of basis states (two-center shell model) rather than selfconsistent wavefunctions. These basis states depend on two collective parameters: internuclear distance and fragment deformation. In constructing the ground state of the interacting many-body system, we assume, for simplicity, that the nucleons remain in the lowest possible molecular energy levels throughout the reaction. This adiabaticity assumption appears to be justified at bombarding energies near the Coulomb barrier. For computational reasons, the effective nucleon -nucleon interaction is described by a Skyrme force without spin-orbit coupling. The 5 parameters of the Skyrme interaction are fitted to measured binding energies. Heavy-ion interaction potentials are calculated for the following systems: ('28)Si + ('28)Si, ('40)Ca + ('40)Ca, ('90)Zr + ('90)Zr and ('238)U + ('238)U. At large internuclear distances, our theory approaches the double -folding model, which reproduces elastic and inelastic scattering data. However, at smaller distances, it is much more realistic than these phenomenological models, because (a) exchange energy and kinetic energy contributions are calculated consistently and (b) shell effects are taken into account. Possible improvements of the theory are discussed in the last chapter.

  2. Time-dependent potential-functional embedding theory.

    PubMed

    Huang, Chen; Libisch, Florian; Peng, Qing; Carter, Emily A

    2014-03-28

    We introduce a time-dependent potential-functional embedding theory (TD-PFET), in which atoms are grouped into subsystems. In TD-PFET, subsystems can be propagated by different suitable time-dependent quantum mechanical methods and their interactions can be treated in a seamless, first-principles manner. TD-PFET is formulated based on the time-dependent quantum mechanics variational principle. The action of the total quantum system is written as a functional of the time-dependent embedding potential, i.e., a potential-functional formulation. By exploiting the Runge-Gross theorem, we prove the uniqueness of the time-dependent embedding potential under the constraint that all subsystems share a common embedding potential. We derive the integral equation that such an embedding potential needs to satisfy. As proof-of-principle, we demonstrate TD-PFET for a Na4 cluster, in which each Na atom is treated as one subsystem and propagated by time-dependent Kohn-Sham density functional theory (TDDFT) using the adiabatic local density approximation (ALDA). Our results agree well with a direct TDDFT calculation on the whole Na4 cluster using ALDA. We envision that TD-PFET will ultimately be useful for studying ultrafast quantum dynamics in condensed matter, where key regions are solved by highly accurate time-dependent quantum mechanics methods, and unimportant regions are solved by faster, less accurate methods.

  3. Time-dependent potential-functional embedding theory

    SciTech Connect

    Huang, Chen; Libisch, Florian; Carter, Emily A.

    2014-03-28

    We introduce a time-dependent potential-functional embedding theory (TD-PFET), in which atoms are grouped into subsystems. In TD-PFET, subsystems can be propagated by different suitable time-dependent quantum mechanical methods and their interactions can be treated in a seamless, first-principles manner. TD-PFET is formulated based on the time-dependent quantum mechanics variational principle. The action of the total quantum system is written as a functional of the time-dependent embedding potential, i.e., a potential-functional formulation. By exploiting the Runge-Gross theorem, we prove the uniqueness of the time-dependent embedding potential under the constraint that all subsystems share a common embedding potential. We derive the integral equation that such an embedding potential needs to satisfy. As proof-of-principle, we demonstrate TD-PFET for a Na{sub 4} cluster, in which each Na atom is treated as one subsystem and propagated by time-dependent Kohn-Sham density functional theory (TDDFT) using the adiabatic local density approximation (ALDA). Our results agree well with a direct TDDFT calculation on the whole Na{sub 4} cluster using ALDA. We envision that TD-PFET will ultimately be useful for studying ultrafast quantum dynamics in condensed matter, where key regions are solved by highly accurate time-dependent quantum mechanics methods, and unimportant regions are solved by faster, less accurate methods.

  4. A General Theory of Unsteady Compressible Potential Aerodynamics

    NASA Technical Reports Server (NTRS)

    Morino, L.

    1974-01-01

    The general theory of potential aerodynamic flow around a lifting body having arbitrary shape and motion is presented. By using the Green function method, an integral representation for the potential is obtained for both supersonic and subsonic flow. Under small perturbation assumption, the potential at any point, P, in the field depends only upon the values of the potential and its normal derivative on the surface, sigma, of the body. Hence, if the point P approaches the surface of the body, the representation reduces to an integro-differential equation relating the potential and its normal derivative (which is known from the boundary conditions) on the surface sigma. For the important practical case of small harmonic oscillation around a rest position, the equation reduces to a two-dimensional Fredholm integral equation of second-type. It is shown that this equation reduces properly to the lifting surface theories as well as other classical mathematical formulas. The question of uniqueness is examined and it is shown that, for thin wings, the operator becomes singular as the thickness approaches zero. This fact may yield numerical problems for very thin wings.

  5. Generating functionals for quantum field theories with random potentials

    NASA Astrophysics Data System (ADS)

    Jain, Mudit; Vanchurin, Vitaly

    2016-01-01

    We consider generating functionals for computing correlators in quantum field theories with random potentials. Examples of such theories include cosmological systems in context of the string theory landscape (e.g. cosmic inflation) or condensed matter systems with quenched disorder (e.g. spin glass). We use the so-called replica trick to define two different generating functionals for calculating correlators of the quantum fields averaged over a given distribution of random potentials. The first generating functional is appropriate for calculating averaged (in-out) amplitudes and involves a single replica of fields, but the replica limit is taken to an (unphysical) negative one number of fields outside of the path integral. When the number of replicas is doubled the generating functional can also be used for calculating averaged probabilities (squared amplitudes) using the in-in construction. The second generating functional involves an infinite number of replicas, but can be used for calculating both in-out and in-in correlators and the replica limits are taken to only a zero number of fields. We discuss the formalism in details for a single real scalar field, but the generalization to more fields or to different types of fields is straightforward. We work out three examples: one where the mass of scalar field is treated as a random variable and two where the functional form of interactions is random, one described by a Gaussian random field and the other by a Euclidean action in the field configuration space.

  6. Density functional theory based generalized effective fragment potential method

    SciTech Connect

    Nguyen, Kiet A. E-mail: ruth.pachter@wpafb.af.mil; Pachter, Ruth E-mail: ruth.pachter@wpafb.af.mil; Day, Paul N.

    2014-06-28

    We present a generalized Kohn-Sham (KS) density functional theory (DFT) based effective fragment potential (EFP2-DFT) method for the treatment of solvent effects. Similar to the original Hartree-Fock (HF) based potential with fitted parameters for water (EFP1) and the generalized HF based potential (EFP2-HF), EFP2-DFT includes electrostatic, exchange-repulsion, polarization, and dispersion potentials, which are generated for a chosen DFT functional for a given isolated molecule. The method does not have fitted parameters, except for implicit parameters within a chosen functional and the dispersion correction to the potential. The electrostatic potential is modeled with a multipolar expansion at each atomic center and bond midpoint using Stone's distributed multipolar analysis. The exchange-repulsion potential between two fragments is composed of the overlap and kinetic energy integrals and the nondiagonal KS matrices in the localized molecular orbital basis. The polarization potential is derived from the static molecular polarizability. The dispersion potential includes the intermolecular D3 dispersion correction of Grimme et al. [J. Chem. Phys. 132, 154104 (2010)]. The potential generated from the CAMB3LYP functional has mean unsigned errors (MUEs) with respect to results from coupled cluster singles, doubles, and perturbative triples with a complete basis set limit (CCSD(T)/CBS) extrapolation, of 1.7, 2.2, 2.0, and 0.5 kcal/mol, for the S22, water-benzene clusters, water clusters, and n-alkane dimers benchmark sets, respectively. The corresponding EFP2-HF errors for the respective benchmarks are 2.41, 3.1, 1.8, and 2.5 kcal/mol. Thus, the new EFP2-DFT-D3 method with the CAMB3LYP functional provides comparable or improved results at lower computational cost and, therefore, extends the range of applicability of EFP2 to larger system sizes.

  7. Density functional theory based generalized effective fragment potential method

    NASA Astrophysics Data System (ADS)

    Nguyen, Kiet A.; Pachter, Ruth; Day, Paul N.

    2014-06-01

    We present a generalized Kohn-Sham (KS) density functional theory (DFT) based effective fragment potential (EFP2-DFT) method for the treatment of solvent effects. Similar to the original Hartree-Fock (HF) based potential with fitted parameters for water (EFP1) and the generalized HF based potential (EFP2-HF), EFP2-DFT includes electrostatic, exchange-repulsion, polarization, and dispersion potentials, which are generated for a chosen DFT functional for a given isolated molecule. The method does not have fitted parameters, except for implicit parameters within a chosen functional and the dispersion correction to the potential. The electrostatic potential is modeled with a multipolar expansion at each atomic center and bond midpoint using Stone's distributed multipolar analysis. The exchange-repulsion potential between two fragments is composed of the overlap and kinetic energy integrals and the nondiagonal KS matrices in the localized molecular orbital basis. The polarization potential is derived from the static molecular polarizability. The dispersion potential includes the intermolecular D3 dispersion correction of Grimme et al. [J. Chem. Phys. 132, 154104 (2010)]. The potential generated from the CAMB3LYP functional has mean unsigned errors (MUEs) with respect to results from coupled cluster singles, doubles, and perturbative triples with a complete basis set limit (CCSD(T)/CBS) extrapolation, of 1.7, 2.2, 2.0, and 0.5 kcal/mol, for the S22, water-benzene clusters, water clusters, and n-alkane dimers benchmark sets, respectively. The corresponding EFP2-HF errors for the respective benchmarks are 2.41, 3.1, 1.8, and 2.5 kcal/mol. Thus, the new EFP2-DFT-D3 method with the CAMB3LYP functional provides comparable or improved results at lower computational cost and, therefore, extends the range of applicability of EFP2 to larger system sizes.

  8. Traditional Chinese medicine: potential approaches from modern dynamical complexity theories.

    PubMed

    Ma, Yan; Zhou, Kehua; Fan, Jing; Sun, Shuchen

    2016-03-01

    Despite the widespread use of traditional Chinese medicine (TCM) in clinical settings, proving its effectiveness via scientific trials is still a challenge. TCM views the human body as a complex dynamical system, and focuses on the balance of the human body, both internally and with its external environment. Such fundamental concepts require investigations using system-level quantification approaches, which are beyond conventional reductionism. Only methods that quantify dynamical complexity can bring new insights into the evaluation of TCM. In a previous article, we briefly introduced the potential value of Multiscale Entropy (MSE) analysis in TCM. This article aims to explain the existing challenges in TCM quantification, to introduce the consistency of dynamical complexity theories and TCM theories, and to inspire future system-level research on health and disease.

  9. The Potential and Flux Landscape Theory of Ecology

    PubMed Central

    Zhang, Kun; Wang, Erkang; Wang, Jin

    2014-01-01

    The species in ecosystems are mutually interacting and self sustainable stable for a certain period. Stability and dynamics are crucial for understanding the structure and the function of ecosystems. We developed a potential and flux landscape theory of ecosystems to address these issues. We show that the driving force of the ecological dynamics can be decomposed to the gradient of the potential landscape and the curl probability flux measuring the degree of the breaking down of the detailed balance (due to in or out flow of the energy to the ecosystems). We found that the underlying intrinsic potential landscape is a global Lyapunov function monotonically going down in time and the topology of the landscape provides a quantitative measure for the global stability of the ecosystems. We also quantified the intrinsic energy, the entropy, the free energy and constructed the non-equilibrium thermodynamics for the ecosystems. We studied several typical and important ecological systems: the predation, competition, mutualism and a realistic lynx-snowshoe hare model. Single attractor, multiple attractors and limit cycle attractors emerge from these studies. We studied the stability and robustness of the ecosystems against the perturbations in parameters and the environmental fluctuations. We also found that the kinetic paths between the multiple attractors do not follow the gradient paths of the underlying landscape and are irreversible because of the non-zero flux. This theory provides a novel way for exploring the global stability, function and the robustness of ecosystems. PMID:24497975

  10. Topics in electromagnetic, acoustic, and potential scattering theory

    NASA Astrophysics Data System (ADS)

    Nuntaplook, Umaporn

    With recent renewed interest in the classical topics of both acoustic and electromagnetic aspects for nano-technology, transformation optics, fiber optics, metamaterials with negative refractive indices, cloaking and invisibility, the topic of time-independent scattering theory in quantum mechanics is becoming a useful field to re-examine in the above contexts. One of the key areas of electromagnetic theory scattering of plane electromagnetic waves --- is based on the properties of the refractive indices in the various media. It transpires that the refractive index of a medium and the potential in quantum scattering theory are intimately related. In many cases, understanding such scattering in radially symmetric media is sufficient to gain insight into scattering in more complex media. Meeting the challenge of variable refractive indices and possibly complicated boundary conditions therefore requires accurate and efficient numerical methods, and where possible, analytic solutions to the radial equations from the governing scalar and vector wave equations (in acoustics and electromagnetic theory, respectively). Until relatively recently, researchers assumed a constant refractive index throughout the medium of interest. However, the most interesting and increasingly useful cases are those with non-constant refractive index profiles. In the majority of this dissertation the focus is on media with piecewise constant refractive indices in radially symmetric media. The method discussed is based on the solution of Maxwell's equations for scattering of plane electromagnetic waves from a dielectric (or "transparent") sphere in terms of the related Helmholtz equation. The main body of the dissertation (Chapters 2 and 3) is concerned with scattering from (i) a uniform spherical inhomogeneity embedded in an external medium with different properties, and (ii) a piecewise-uniform central inhomogeneity in the external medium. The latter results contain a natural generalization of

  11. The potential of effective field theory in NN scattering

    NASA Astrophysics Data System (ADS)

    Beane, S. R.; Cohen, T. D.; Phillips, D. R.

    1998-03-01

    We study an effective field theory of interacting nucleons at distances much greater than the pion's Compton wavelength. In this regime the NN potential is conjectured to be the sum of a delta function and its derivatives. The question we address is whether this sum can be consistently truncated at a given order in the derivative expansion, and systematically improved by going to higher orders. Regularizing the Lippmann-Schwinger equation using a cutoff we find that the cutoff can be taken to infinity only if the effective range is negative. A positive effective range — which occurs in nature — requires that the cutoff be kept finite and below the scale of the physics which has been integrated out, i.e. O( mπ). Comparison of cutoff schemes and dimensional regularization reveals that the physical scattering amplitude is sensitive to the choice of regulator. Moreover, we show that the presence of some regulator scale, a feature absent in dimensional regularization, is essential if the effective field theory of NN scattering is to be useful. We also show that one can define a procedure where finite cutoff dependence in the scattering amplitude is removed order by order in the effective potential. However, the characteristic momentum in the problem is given by the cutoff, and not by the external momentum. It follows that in the presence of a finite cutoff there is no small parameter in the effective potential, and consequently no systematic truncation of the derivative expansion can be made. We conclude that there is no effective field theory of NN scattering with nucleons alone.

  12. Asymptotic near-nucleus structure of the electron-interaction potential in local effective potential theories

    SciTech Connect

    Qian, Zhixin; Sahni, Viraht

    2007-03-15

    In local effective potential theories of electronic structure, the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and correlation-kinetic effects, are all incorporated in the local electron-interaction potential v{sub ee}(r). In previous work, it has been shown that for spherically symmetric or sphericalized systems, the asymptotic near-nucleus expansion of this potential is v{sub ee}(r)=v{sub ee}(0)+{beta}r+O(r{sup 2}), with v{sub ee}(0) being finite. By assuming that the Schroedinger and local effective potential theory wave functions are analytic near the nucleus of atoms, we prove the following via quantal density functional theory (QDFT): (i) Correlations due to the Pauli principle and Coulomb correlations do not contribute to the linear structure; (ii) these Pauli and Coulomb correlations contribute quadratically; (iii) the linear structure is solely due to correlation-kinetic effects, the contributions of these effects being determined analytically. We also derive by application of adiabatic coupling constant perturbation theory via QDFT (iv) the asymptotic near-nucleus expansion of the Hohenberg-Kohn-Sham theory exchange v{sub x}(r) and correlation v{sub c}(r) potentials. These functions also approach the nucleus linearly with the linear term of v{sub x}(r) being solely due to the lowest-order correlation kinetic effects, and the linear term of v{sub c}(r) being due solely to the higher-order correlation kinetic contributions. The above conclusions are equally valid for systems of arbitrary symmetry, provided spherical averages of the properties are employed.

  13. The potential and flux landscape theory of evolution

    NASA Astrophysics Data System (ADS)

    Zhang, Feng; Xu, Li; Zhang, Kun; Wang, Erkang; Wang, Jin

    2012-08-01

    We established the potential and flux landscape theory for evolution. We found explicitly the conventional Wright's gradient adaptive landscape based on the mean fitness is inadequate to describe the general evolutionary dynamics. We show the intrinsic potential as being Lyapunov function(monotonically decreasing in time) does exist and can define the adaptive landscape for general evolution dynamics for studying global stability. The driving force determining the dynamics can be decomposed into gradient of potential landscape and curl probability flux. Non-zero flux causes detailed balance breaking and measures how far the evolution from equilibrium state. The gradient of intrinsic potential and curl flux are perpendicular to each other in zero fluctuation limit resembling electric and magnetic forces on electrons. We quantified intrinsic energy, entropy and free energy of evolution and constructed non-equilibrium thermodynamics. The intrinsic non-equilibrium free energy is a Lyapunov function. Both intrinsic potential and free energy can be used to quantify the global stability and robustness of evolution. We investigated an example of three allele evolutionary dynamics with frequency dependent selection (detailed balance broken). We uncovered the underlying single, triple, and limit cycle attractor landscapes. We found quantitative criterions for stability through landscape topography. We also quantified evolution pathways and found paths do not follow potential gradient and are irreversible due to non-zero flux. We generalized the original Fisher's fundamental theorem to the general (i.e., frequency dependent selection) regime of evolution by linking the adaptive rate with not only genetic variance related to the potential but also the flux. We show there is an optimum potential where curl flux resulting from biotic interactions of individuals within a species or between species can sustain an endless evolution even if the physical environment is unchanged. We

  14. The theory of Langmuir probes in strong electrostatic potential structures

    NASA Technical Reports Server (NTRS)

    Borovsky, J. E.

    1986-01-01

    The operation of collecting and emitting Langmuir probes and double probes within time-stationary strong electrostatic potential structures is analyzed. The cross sections of spherical and cylindrical probes to charged particles within the structures are presented and used to obtain the current-voltage characteristics of idealized probes. The acquisition of plasma parameters from these characteristics is outlined, and the operation of idealized floating double-probe systems is analyzed. Probe surface effects are added to the idealized theory, and some surface effects pertinent to spacecraft probes are quantified. Magnetic field effects on idealized probes are examined, and the time required for floating probes to change their potentials by collecting charge and by emitting photoelectrons is discussed. Calculations on the space-charge effects of probe-perturbed beams and on the space-charge limiting of electron emission are given in an appendix.

  15. Estimations of expectedness and potential surprise in possibility theory

    NASA Technical Reports Server (NTRS)

    Prade, Henri; Yager, Ronald R.

    1992-01-01

    This note investigates how various ideas of 'expectedness' can be captured in the framework of possibility theory. Particularly, we are interested in trying to introduce estimates of the kind of lack of surprise expressed by people when saying 'I would not be surprised that...' before an event takes place, or by saying 'I knew it' after its realization. In possibility theory, a possibility distribution is supposed to model the relative levels of mutually exclusive alternatives in a set, or equivalently, the alternatives are assumed to be rank-ordered according to their level of possibility to take place. Four basic set-functions associated with a possibility distribution, including standard possibility and necessity measures, are discussed from the point of view of what they estimate when applied to potential events. Extensions of these estimates based on the notions of Q-projection or OWA operators are proposed when only significant parts of the possibility distribution are retained in the evaluation. The case of partially-known possibility distributions is also considered. Some potential applications are outlined.

  16. Potential theory, path integrals and the Laplacian of the indicator

    NASA Astrophysics Data System (ADS)

    Lange, Rutger-Jan

    2012-11-01

    This paper links the field of potential theory — i.e. the Dirichlet and Neumann problems for the heat and Laplace equation — to that of the Feynman path integral, by postulating the following seemingly ill-defined potential: V(x):=∓ {{σ^2}}/2nabla_x^2{1_{{xin D}}} where the volatility is the reciprocal of the mass (i.e. m = 1/ σ 2) and ħ = 1. The Laplacian of the indicator can be interpreted using the theory of distributions: it is the d-dimensional analogue of the Dirac δ'-function, which can formally be defined as partial_x^2{1_{x>0 }} . We show, first, that the path integral's perturbation series (or Born series) matches the classical single and double boundary layer series of potential theory, thereby connecting two hitherto unrelated fields. Second, we show that the perturbation series is valid for all domains D that allow Green's theorem (i.e. with a finite number of corners, edges and cusps), thereby expanding the classical applicability of boundary layers. Third, we show that the minus (plus) in the potential holds for the Dirichlet (Neumann) boundary condition; showing for the first time a particularly close connection between these two classical problems. Fourth, we demonstrate that the perturbation series of the path integral converges as follows:

    mode of convergence absorbed propagator reflected propagator convex domain alternating monotone
  17. Einstein-Maxwell-dilaton theories with a Liouville potential

    SciTech Connect

    Charmousis, Christos; Gouteraux, Blaise; Soda, Jiro

    2009-07-15

    We find and analyze solutions of Einstein's equations in arbitrary dimensions and in the presence of a scalar field with a Liouville potential coupled to a Maxwell field. We consider spacetimes of cylindrical symmetry or again subspaces of dimension d-2 with constant curvature and analyze in detail the field equations and manifest their symmetries. The field equations of the full system are shown to reduce to a single or couple of ordinary differential equations, which can be used to solve analytically or numerically the theory for the symmetry at hand. Further solutions can also be generated by a solution-generating technique akin to the electromagnetic duality in the absence of a cosmological constant. We then find and analyze explicit solutions including black holes and gravitating solitons for the case of four-dimensional relativity and the higher-dimensional oxidized five-dimensional spacetime. The general solution is obtained for a certain relation between couplings in the case of cylindrical symmetry.

  18. The Curriculum Potential of Darwin's Theory of Evolution.

    ERIC Educational Resources Information Center

    Tamir, Pinchas

    1993-01-01

    Two dilemmas occur in studying Darwin's Theory of Evolution. One, concerning pedagogy, is solvable by offering theory basics in middle school and in-depth study in high school. Another, concerning faith, is extremely sensitive. The paper discusses successful approaches, noting the place of Darwin's theory in all-elective high school biology. (SM)

  19. Nonisentropic unsteady three dimensional small disturbance potential theory

    NASA Technical Reports Server (NTRS)

    Gibbons, M. D.; Williams, M. H.; Whitlow, W., Jr.

    1986-01-01

    Nonisentropic modifications to the three-dimensional transonic small disturbance (TSD) theory, which allows for more accurate modeling of transonic flow fields, are described. The modified flux equation and entropy corrections are presented; the Engquist-Osher differencing (1980) is added to the solution algorithm in order to eliminate the velocity overshoots upstream of shocks. The modified theory is tested in the XTRAN3S finite difference computer code. Steady flows over a rectangular NACA 0012 wing with an aspect ratio of 12 are calculated and compared to Euler equation solutions; good correlation is observed between the data and the modified TSD theory provides more accurate data, particularly for the lift curve slope. The nonisentropic theory is evaluated on an RAE tailplane model for steady and unsteady flows and the modified theory results agree well with the experimental data.

  20. Kinetic theory for dilute cohesive granular gases with a square well potential.

    PubMed

    Takada, Satoshi; Saitoh, Kuniyasu; Hayakawa, Hisao

    2016-07-01

    We develop the kinetic theory of dilute cohesive granular gases in which the attractive part is described by a square well potential. We derive the hydrodynamic equations from the kinetic theory with the microscopic expressions for the dissipation rate and the transport coefficients. We check the validity of our theory by performing the direct simulation Monte Carlo. PMID:27575205

    1. Kinetic theory for dilute cohesive granular gases with a square well potential.

      PubMed

      Takada, Satoshi; Saitoh, Kuniyasu; Hayakawa, Hisao

      2016-07-01

      We develop the kinetic theory of dilute cohesive granular gases in which the attractive part is described by a square well potential. We derive the hydrodynamic equations from the kinetic theory with the microscopic expressions for the dissipation rate and the transport coefficients. We check the validity of our theory by performing the direct simulation Monte Carlo.

    2. Kinetic theory for dilute cohesive granular gases with a square well potential

      NASA Astrophysics Data System (ADS)

      Takada, Satoshi; Saitoh, Kuniyasu; Hayakawa, Hisao

      2016-07-01

      We develop the kinetic theory of dilute cohesive granular gases in which the attractive part is described by a square well potential. We derive the hydrodynamic equations from the kinetic theory with the microscopic expressions for the dissipation rate and the transport coefficients. We check the validity of our theory by performing the direct simulation Monte Carlo.

    3. Potential Applications of Social Norms Theory to Academic Advising

      ERIC Educational Resources Information Center

      Demetriou, Cynthia

      2005-01-01

      Since the mid-1990s, social norms theory has become prevalent in student development literature and research. Subsequently, social norms interventions to change student behavior have spread across campuses nationwide through marketing campaigns. Theorists and practitioners have applied the social norms approach to primarily health-related student…

    4. Patching the Exchange-Correlation Potential in Density Functional Theory.

      PubMed

      Huang, Chen

      2016-05-10

      A method for directly patching exchange-correlation (XC) potentials in materials is derived. The electron density of a system is partitioned into subsystem densities by dividing its Kohn-Sham (KS) potential among the subsystems. Inside each subsystem, its projected KS potential is required to become the total system's KS potential. This requirement, together with the nearsightedness principle of electronic matters, ensures that the electronic structures inside subsystems can be good approximations to the total system's electronic structure. The nearsightedness principle also ensures that subsystem densities could be well localized in their regions, making it possible to use high-level methods to invert the XC potentials for subsystem densities. Two XC patching methods are developed. In the local XC patching method, the total system's XC potential is improved in the cluster region. We show that the coupling between a cluster and its environment is important for achieving a fast convergence of the electronic structure in the cluster region. In the global XC patching method, we discuss how to patch the subsystem XC potentials to construct the XC potential in the total system, aiming to scale up high-level quantum mechanics simulations of materials. Proof-of-principle examples are given.

    5. [On the theory of action potential propagation in plant cells].

      PubMed

      Sizonenko, V L; Kovalenko, N I

      2012-01-01

      The distribution of an electric field in plant cells and zooblasts has been investigated at propagation of the action potential. The behavior of ions in the cytoplasm and in the extracellular fluid has been described with the equations of electric charge motion in the electrolytes. It has been shown that the action potential causes an electric potential change not only in the depth of the cytoplasm but also in the extracellular area far from the lipidic bilayer. The biomembrane resistance has been expressed by physical parameters of a cell, such as ionic diffusion coefficient in fluid, Debye-Huckel radius, dielectric conductivity etc. The presence of breakings in the action potential diagrams has been explained as a result of insufficient resolving power of the measuring devices at the instant the sodium ionic canals of the bilayer opens. PMID:23035528

    6. Path-integral formulation of scattering theory: Central potentials

      SciTech Connect

      Gerry, C.C.; Singh, V.A.

      1980-05-15

      We consider central-potential scattering and determine a path-integral representation for the S matrix in polar coordinates. This is obtained by transforming to polar coordinates a Cartesian form of the nonrelativistic S matrix given by Campbell et al., and implementing an idea of Faddeev to obtain the appropriate asymptotic conditions. Our results are applied to scattering in an inverse-square potential to determine the correct phase shifts as well as the S matrix.

    7. Fast Model Generalized Pseudopotential Theory (MGPT) Interatomic Potential Routine

      2015-03-18

      MGPT is an unclassified source code for the fast evaluation and application of quantum-based MGPT interatomic potentials for mrtals. The present version of MGPT has been developed entirely at LLNL, but is specifically designed for implementation in the open-source molecular0dynamics code LAMMPS maintained by Sandia National Laboratories. Using MGPT in LAMMPS, with separate input potential data, one can perform large-scale atomistic simulations of the structural, thermodynamic, defeat and mechanical properties of transition metals with quantum-mechanicalmore » realism.« less

    8. Fast Model Generalized Pseudopotential Theory (MGPT) Interatomic Potential Routine

      SciTech Connect

      2015-03-18

      MGPT is an unclassified source code for the fast evaluation and application of quantum-based MGPT interatomic potentials for mrtals. The present version of MGPT has been developed entirely at LLNL, but is specifically designed for implementation in the open-source molecular0dynamics code LAMMPS maintained by Sandia National Laboratories. Using MGPT in LAMMPS, with separate input potential data, one can perform large-scale atomistic simulations of the structural, thermodynamic, defeat and mechanical properties of transition metals with quantum-mechanical realism.

    9. Probability theory versus simulation of petroleum potential in play analysis

      USGS Publications Warehouse

      Crovelli, R.A.

      1987-01-01

      An analytic probabilistic methodology for resource appraisal of undiscovered oil and gas resources in play analysis is presented. This play-analysis methodology is a geostochastic system for petroleum resource appraisal in explored as well as frontier areas. An objective was to replace an existing Monte Carlo simulation method in order to increase the efficiency of the appraisal process. Underlying the two methods is a single geologic model which considers both the uncertainty of the presence of the assessed hydrocarbon and its amount if present. The results of the model are resource estimates of crude oil, nonassociated gas, dissolved gas, and gas for a geologic play in terms of probability distributions. The analytic method is based upon conditional probability theory and a closed form solution of all means and standard deviations, along with the probabilities of occurrence. ?? 1987 J.C. Baltzer A.G., Scientific Publishing Company.

    10. 2D Potential theory using complex functions and conformal mapping

      NASA Astrophysics Data System (ADS)

      Le Maire, Pauline; Munschy, Marc

      2016-04-01

      For infinitely horizontally extended bodies, functions that describe potential and field equations (gravity and magnetics) outside bodies are 2D and harmonic. The consequence of this property is that potential and field equations can be written as complex analytic functions. We define these complex functions whose real part is the commonly used real function and imaginary part is its Hilbert transform. Using data or synthetic cases the transformation is easily performed in the Fourier domain by setting to zero all values for negative frequencies. Written as complex functions of the complex variable, equations of potential and field in gravity and magnetics for different kinds of geometries are simple and correspond to powers of the inverse of the distance. For example, it is easily shown that for a tilted dyke, the dip and the apparent inclination have the same effect on the function and consequently that it is not possible, with data, to compute one of both values without knowing the other. Conformal mapping is an original way to display potential field functions. Considering that the complex variable corresponds to the real axis, complex potential field functions resume to a limaçon, a curve formed by the path of the point fixed to a circle when that circle rolls around the outside of another circle. For example, the point corresponding to the maximum distance to the origin of the complex magnetic field due to a cylinder, corresponds to the maximum of the analytic signal as defined by Nabighan in 1972 and its phase corresponds to the apparent inclination. Several applications are shown in different geological contexts using aeromagnetic data.

    11. Kinetic theory for flows of nonhomogeneous rodlike liquid crystalline polymers with a nonlocal intermolecular potential.

      PubMed

      Wang, Qi; E, Weinan; Liu, Chun; Zhang, Pingwen

      2002-05-01

      The Doi kinetic theory for flows of homogeneous, rodlike liquid crystalline polymers (LCPs) is extended to model flows of nonhomogeneous, rodlike LCPs through a nonlocal (long-range) intermolecular potential. The theory features (i) a nonlocal, anisotropic, effective intermolecular potential in an integral form that is consistent with the chemical potential, (ii) short-range elasticity as well as long-range isotropic and anisotropic elasticity, (iii) a closed-form stress expression accounting for the nonlocal molecular interaction, and (iv) an extra elastic body force exclusively associated with the integral form of the intermolecular potential. With the effective intermolecular potential, the theory is proven to be well posed in that it warrants a positive entropy production and thereby the second law of thermodynamics. Approximate theories are obtained by gradient expansions of the number density function in the free energy density.

    12. Kinetic theory for flows of nonhomogeneous rodlike liquid crystalline polymers with a nonlocal intermolecular potential.

      PubMed

      Wang, Qi; E, Weinan; Liu, Chun; Zhang, Pingwen

      2002-05-01

      The Doi kinetic theory for flows of homogeneous, rodlike liquid crystalline polymers (LCPs) is extended to model flows of nonhomogeneous, rodlike LCPs through a nonlocal (long-range) intermolecular potential. The theory features (i) a nonlocal, anisotropic, effective intermolecular potential in an integral form that is consistent with the chemical potential, (ii) short-range elasticity as well as long-range isotropic and anisotropic elasticity, (iii) a closed-form stress expression accounting for the nonlocal molecular interaction, and (iv) an extra elastic body force exclusively associated with the integral form of the intermolecular potential. With the effective intermolecular potential, the theory is proven to be well posed in that it warrants a positive entropy production and thereby the second law of thermodynamics. Approximate theories are obtained by gradient expansions of the number density function in the free energy density. PMID:12059561

    13. Rotary-wing aerodynamics. Volume 1: Basic theories of rotor aerodynamics with application to helicopters. [momentum, vortices, and potential theory

      NASA Technical Reports Server (NTRS)

      Stepniewski, W. Z.

      1979-01-01

      The concept of rotary-wing aircraft in general is defined. The energy effectiveness of helicopters is compared with that of other static thrust generators in hover, as well as with various air and ground vehicles in forward translation. The most important aspects of rotor-blade dynamics and rotor control are reviewed. The simple physicomathematical model of the rotor offered by the momentum theory is introduced and its usefulness and limitations are assessed. The combined blade-element and momentum theory approach, which provides greater accuracy in performance predictions, is described as well as the vortex theory which models a rotor blade by means of a vortex filament or vorticity surface. The application of the velocity and acceleration potential theory to the determination of flow fields around three dimensional, non-rotating bodies as well as to rotor aerodynamic problems is described. Airfoil sections suitable for rotors are also considered.

    14. Problems in classical potential theory with applications to mathematical physics

      NASA Astrophysics Data System (ADS)

      Lundberg, Erik

      In this thesis we are interested in some problems regarding harmonic functions. The topics are divided into three chapters. Chapter 2 concerns singularities developed by solutions of the Cauchy problem for a holomorphic elliptic equation, especially Laplace's equation. The principal motivation is to locate the singularities of the Schwarz potential. The results have direct applications to Laplacian growth (or the Hele-Shaw problem). Chapter 3 concerns the Dirichlet problem when the boundary is an algebraic set and the data is a polynomial or a real-analytic function. We pursue some questions related to the Khavinson-Shapiro conjecture. A main topic of interest is analytic continuability of the solution outside its natural domain. Chapter 4 concerns certain complex-valued harmonic functions and their zeros. The special cases we consider apply directly in astrophysics to the study of multiple-image gravitational lenses.

    15. Density-potential mapping in time-dependent density-functional theory

      SciTech Connect

      Maitra, N. T.; Todorov, T. N.; Woodward, C.; Burke, K.

      2010-04-15

      The key questions of uniqueness and existence in time-dependent density-functional theory are usually formulated only for potentials and densities that are analytic in time. Simple examples, standard in quantum mechanics, lead, however, to nonanalyticities. We reformulate these questions in terms of a nonlinear Schroedinger equation with a potential that depends nonlocally on the wave function.

    16. An equivalent potential vorticity theory applied to the analysis and prediction of severe storm dynamics

      NASA Technical Reports Server (NTRS)

      Paine, D. A.; Kaplan, M. L.

      1976-01-01

      Potential vorticity theory is developed in a description of an equivalent potential temperature topography, and a new theory suited to the description of scale interaction is elaborated. Macroscale triggering of ageostrophic flow fields at the mesoscale, in turn leading to release of convective instability along narrow zones at the microscale, is examined. Correlation of appreciable decrease in potential vorticity with such phenomena as cumulonimbi, tornados, and duststorms is examined. The relevance of a multiscale energy-momentum cascade in numerical prediction of severe mesoscale and microscale phenomena from radiosonde data is reviewed. Hypotheses for mesoscale dynamics are constructed.

    17. Coarse-grained density functional theories for metallic alloys: Generalized coherent-potential approximations and charge-excess functional theory

      NASA Astrophysics Data System (ADS)

      Bruno, Ezio; Mammano, Francesco; Fiorino, Antonino; Morabito, Emanuela V.

      2008-04-01

      The class of the generalized coherent-potential approximations (GCPAs) to the density functional theory (DFT) is introduced within the multiple scattering theory formalism with the aim of dealing with ordered or disordered metallic alloys. All GCPA theories are based on a common ansatz for the kinetic part of the Hohenberg-Kohn functional and each theory of the class is specified by an external model concerning the potential reconstruction. Most existing DFT implementations of CPA-based theories belong to the GCPA class. The analysis of the formal properties of the density functional defined by GCPA theories shows that it consists of marginally coupled local contributions. Furthermore, it is shown that the GCPA functional does not depend on the details of the charge density and that it can be exactly rewritten as a function of the appropriate charge multipole moments to be associated with each lattice site. A general procedure based on the integration of the qV laws is described that allows for the explicit construction of the same function. The coarse-grained nature of the GCPA density functional implies a great deal of computational advantages and is connected with the O(N) scalability of GCPA algorithms. Moreover, it is shown that a convenient truncated series expansion of the GCPA functional leads to the charge-excess functional (CEF) theory [E. Bruno , Phys. Rev. Lett. 91, 166401 (2003)], which here is offered in a generalized version that includes multipolar interactions. CEF and the GCPA numerical results are compared with status of art linearized augmented plane wave (LAPW) full-potential density functional calculations for 62 bcc- and fcc-based ordered CuZn alloys, in all the range of concentrations. Two facts clearly emerge from these extensive tests. In the first place, the discrepancies between GCPA and CEF results are always within the numerical accuracy of the calculations, both for the site charges and the total energies. In the second place, the

    18. Contributions of electrogenic pumps to resting membrane potentials: the theory of electrogenic potentials.

      PubMed

      Sjodin, R A

      1984-01-01

      Pumped and transported components of ionic flux have been added to passive electrodiffusive components. This permits the derivation of equations for the resting membrane potential that take account of electrogenic mechanisms in which the transport mechanism or pump itself produces a net ionic current. Such equations are general in that they apply to non-steady-state conditions in which intracellular ionic concentrations are changing. The equations developed allow calculation of resting membrane potentials in terms of ionic concentrations, membrane permeability to ions, and kinetic relations for pumped ionic fluxes. When applied to skeletal muscle fibers, the equations predict a buffering effect of the Na/K pump on the membrane potential over a wide range in the values [K]i and [Na]i such that a fairly constant membrane potential occurs under conditions in which the passive ionic fluxes themselves would produce increasing degrees of depolarization. A plot of the membrane potential versus log [K]o with an electrogenic Na pump present gives a curve with slopes both greater than and less than 58 mV per 10-fold concentration change. Over a middle range of [K]o values, the slope is 58 mV. The slope of Em versus log [K]o curves is, therefore, not a very sensitive test for the presence of an electrogenic pump. For the same internal ionic concentrations, less electrogenic increment in membrane potential is observed the higher the value of [K]o, and the more depolarized the membrane. This is due to a rectification present in the pump current-voltage curve, which requires that more pump current be present to produce a given membrane hyperpolarization at depolarized values of the potential than at hyperpolarized values of the potential. A gain in Na and a loss of K by the fibers affects the rectification curve in such a way that less pump current is required to produce the same degree of hyperpolarization. This mechanism ensures that adequate internal negativity will be

    19. Extending plasma transport theory to strong coupling through the concept of an effective interaction potential

      SciTech Connect

      Baalrud, Scott D.; Daligault, Jérôme

      2014-05-15

      A method for extending traditional plasma transport theories into the strong coupling regime is presented. Like traditional theories, this is based on a binary scattering approximation, but where physics associated with many body correlations is included through the use of an effective interaction potential. The latter is simply related to the pair-distribution function. Modeling many body effects in this manner can extend traditional plasma theory to orders of magnitude stronger coupling. Theoretical predictions are tested against molecular dynamics simulations for electron-ion temperature relaxation as well as diffusion in one component systems. Emphasis is placed on the connection with traditional plasma theory, where it is stressed that the effective potential concept has precedence through the manner in which screening is imposed. The extension to strong coupling requires accounting for correlations in addition to screening. Limitations of this approach in the presence of strong caging are also discussed.

    20. Gauge theory dynamics and Kähler potential for Calabi-Yau complex moduli

      NASA Astrophysics Data System (ADS)

      Doroud, Nima; Gomis, Jaume

      2013-12-01

      We compute the exact two-sphere partition function and matrix of two-point functions of operators in the chiral ring with their complex conjugates in two-dimensional supersymmetric gauge theories. For gauge theories that flow in the infrared to a CalabiYau nonlinear sigma model, these renormalization group invariant observables determine the exact Kähler potential and associated Zamolodchikov metric in the complex structure moduli space of the Calabi-Yau manifold.

    1. Advanced Small Perturbation Potential Flow Theory for Unsteady Aerodynamic and Aeroelastic Analyses

      NASA Technical Reports Server (NTRS)

      Batina, John T.

      2005-01-01

      An advanced small perturbation (ASP) potential flow theory has been developed to improve upon the classical transonic small perturbation (TSP) theories that have been used in various computer codes. These computer codes are typically used for unsteady aerodynamic and aeroelastic analyses in the nonlinear transonic flight regime. The codes exploit the simplicity of stationary Cartesian meshes with the movement or deformation of the configuration under consideration incorporated into the solution algorithm through a planar surface boundary condition. The new ASP theory was developed methodically by first determining the essential elements required to produce full-potential-like solutions with a small perturbation approach on the requisite Cartesian grid. This level of accuracy required a higher-order streamwise mass flux and a mass conserving surface boundary condition. The ASP theory was further developed by determining the essential elements required to produce results that agreed well with Euler solutions. This level of accuracy required mass conserving entropy and vorticity effects, and second-order terms in the trailing wake boundary condition. Finally, an integral boundary layer procedure, applicable to both attached and shock-induced separated flows, was incorporated for viscous effects. The resulting ASP potential flow theory, including entropy, vorticity, and viscous effects, is shown to be mathematically more appropriate and computationally more accurate than the classical TSP theories. The formulaic details of the ASP theory are described fully and the improvements are demonstrated through careful comparisons with accepted alternative results and experimental data. The new theory has been used as the basis for a new computer code called ASP3D (Advanced Small Perturbation - 3D), which also is briefly described with representative results.

    2. Paczynski-Wiita-like potential for any static spherical black hole in metric theories of gravity

      NASA Astrophysics Data System (ADS)

      Faraoni, Valerio; Belknap-Keet, Shawn D.; Lapierre-Léonard, Marianne

      2016-02-01

      The pseudo-Newtonian potential of Paczynski and Wiita for particles orbiting a Schwarzschild black hole is generalized to arbitrary static and spherically symmetric spacetimes, including black hole solutions of alternative theories of gravity. In addition to being more general, our prescription differs substantially from a previous one in the literature, showing that the association of a pseudo-Newtonian potential even with a simple black hole metric is not unique.

    3. Third-order thermodynamic perturbation theory for effective potentials that model complex fluids

      NASA Astrophysics Data System (ADS)

      Zhou, Shiqi; Solana, J. R.

      2008-08-01

      We have performed Monte Carlo simulations to obtain the thermodynamic properties of fluids with two kinds of hard-core plus attractive-tail or oscillatory potentials. One of them is the square-well potential with small well width. The other is a model potential with oscillatory and decaying tail. Both model potentials are suitable for modeling the effective potential arising in complex fluids and fluid mixtures with extremely-large-size asymmetry, as is the case of the solvent-induced depletion interactions in colloidal dispersions. For the former potential, the compressibility factor, the excess energy, the constant-volume excess heat capacity, and the chemical potential have been obtained. For the second model potential only the first two of these quantities have been obtained. The simulations cover the whole density range for the fluid phase and several temperatures. These simulation data have been used to test the performance of a third-order thermodynamic perturbation theory (TPT) recently developed by one of us [S. Zhou, Phys. Rev. E 74, 031119 (2006)] as compared with the well-known second-order TPT based on the macroscopic compressibility approximation due to Barker and Henderson. It is found that the first of these theories provides much better accuracy than the second one for all thermodynamic properties analyzed for the two effective potential models.

    4. Scattering theory for the Klein-Gordon equation with nondecreasing potentials

      SciTech Connect

      Cruz, Maximino; Arredondo R, Juan H.

      2008-11-15

      The Klein-Gordon equation is considered in the case of nondecreasing potentials. The energy inner product is nonpositive on a subspace of infinite dimension, not consisting entirely of eigenvectors of the associated operator. A scattering theory for this case is developed and asymptotic completeness for generalized Moeller operators is proven.

    5. Ordered rate constitutive theories for thermoviscoelastic solids without memory in Lagrangian description using Gibbs potential

      NASA Astrophysics Data System (ADS)

      Surana, K. S.; Reddy, J. N.; Nunez, D.

      2015-05-01

      The paper presents rate constitutive theories for finite deformation of homogeneous, isotropic, compressible, and incompressible thermoviscoelastic solids without memory in Lagrangian description derived using the second law of thermodynamics expressed in terms of Gibbs potential Ψ. To ensure thermodynamic equilibrium during evolution, the rate constitutive theories must be derived using entropy inequality [as other three conservation and balance laws are do not provide a mechanism for deriving constitutive theories for the deforming matter (Surana in Advanced mechanics of continuua. in preparation, 2014)]. The two forms of the entropy inequality in Ψ derived using conjugate pairs , : first Piola-Kirchhoff stress tensor and material derivative of the Jacobian of deformation and , ; second Piola-Kirchhoff stress tensor and material derivative of Green's strain tensor are precisely equivalent as the conjugate pairs , and , are transformable from each other. In the present work, we use , as conjugate pair. Two possible choices of dependent variables in the constitutive theories: Ψ, η, , and Ψ, η, , (in which η is entropy density and is heat vector) are explored based on conservation and balance laws. It is shown that the choice of Ψ, η, , is essential when the entropy inequality is expressed in terms of Ψ. The arguments of these dependent variables are decided based on desired physics. Viscoelastic behavior requires considerations of at least and (or ) in the constitutive theories. We generalize and consider strain rates ; i = 0, 1, …, n-1 as arguments of the dependent variables in the derivations of the ordered rate theories of up to orders n. At the onset, , ; i = 0, 1, …, n-1, θ and are considered as arguments of Ψ, η, and . When is substituted in the entropy inequality, the resulting conditions eliminate η as a dependent variable, reduce arguments of some of the dependent variables in the constitutive theory etc. but do not provide a mechanism to

    6. Peierls potential of screw dislocations in bcc transition metals: Predictions from density functional theory

      SciTech Connect

      Weinberger, Christopher R.; Tucker, Garritt J.; Foiles, Stephen M.

      2013-02-01

      It is well known that screw dislocation motion dominates the plastic deformation in body-centered-cubic metals at low temperatures. The nature of the nonplanar structure of screw dislocations gives rise to high lattice friction, which results in strong temperature and strain rate dependence of plastic flow. Thus the nature of the Peierls potential, which is responsible for the high lattice resistance, is an important physical property of the material. However, current empirical potentials give a complicated picture of the Peierls potential. Here, we investigate the nature of the Peierls potential using density functional theory in the bcc transition metals. The results show that the shape of the Peierls potential is sinusoidal for every material investigated. Furthermore, we show that the magnitude of the potential scales strongly with the energy per unit length of the screw dislocation in the material.

    7. Thermodynamics of large N gauge theories with chemical potentials in a 1/ D expansion

      NASA Astrophysics Data System (ADS)

      Morita, Takeshi

      2010-08-01

      In order to understand thermodynamical properties of N D-branes with chemical potentials associated with R-symmetry charges, we study a one dimensional large N gauge theory (bosonic BFSS type model) as a first step. This model is obtained through a dimensional reduction of a 1 + D dimensional SU( N) Yang-Mills theory and we use a 1 /D expansion to investigate the phase structure. We find three phases in the μ - T plane. We also show that all the adjoint scalars condense at large D and obtain a mass dynamically. This dynamical mass protects our model from the usual perturbative instability of massless scalars in a non-zero chemical potential. We find that the system is at least meta-stable for arbitrary large values of the chemical potentials in D → ∞ limit. We also explore the existence of similar condensation in higher dimensional gauge theories in a high temperature limit. In 2 and 3 dimensions, the condensation always happens as in one dimensional case. On the other hand, if the dimension is higher than 4, there is a critical chemical potential and the condensation happens only if the chemical potentials are below it.

    8. Dynamical symmetry breaking of λφ4 theory in the two loop effective potential

      NASA Astrophysics Data System (ADS)

      Yang, Ji-Feng; Ruan, Jian-Hong

      2002-06-01

      The two loop effective potential of massless λφ4 theory is presented in several regularization and renormalization prescriptions and the dynamical symmetry breaking solution is obtained in the strong-coupling situation in several prescriptions except the Coleman-Weinberg prescription. The beta function in the broken phase becomes negative and the UV fixed point turns out to be a strong-coupling one, and its numeric value varies with the renormalization prescriptions, a detail which is different from the asymptotic-free solution in the one loop case. The symmetry-breaking phase is shown to be an entirely strong-coupling phase. The reason for the relevance of the renormalization prescriptions is shown to be due to the nonperturbative nature of the effective potential. We also reanalyze the two loop effective potential by adopting a differential equation approach based on the understanding that all the quantum field theories are ill-defined formulations of the “low-energy” effective theories of a complete underlying theory. The relevance of the prescriptions of fixing the local ambiguities to physical properties such as symmetry breaking is further emphasized. We also tentatively propose a rescaling insensitivity argument for fixing the quadratic ambiguities. Some detailed properties of the strongly coupled broken phase and related issues are discussed.

    9. Exact and approximate Kohn-Sham potentials in ensemble density-functional theory

      NASA Astrophysics Data System (ADS)

      Yang, Zeng-hui; Trail, John R.; Pribram-Jones, Aurora; Burke, Kieron; Needs, Richard J.; Ullrich, Carsten A.

      2014-10-01

      We construct exact Kohn-Sham potentials for the ensemble density-functional theory (EDFT) from the ground and excited states of helium. The exchange-correlation (XC) potential is compared with the quasi-local-density approximation and both single-determinant and symmetry-eigenstate ghost-corrected exact exchange approximations. Symmetry-eigenstate Hartree exchange recovers distinctive features of the exact XC potential and is used to calculate the correlation potential. Unlike the exact case, excitation energies calculated from these approximations depend on ensemble weight, and it is shown that only the symmetry-eigenstate method produces an ensemble derivative discontinuity. Differences in asymptotic and near-ground-state behavior of exact and approximate XC potentials are discussed in the context of producing accurate optical gaps.

    10. Ordered rate constitutive theories for thermoviscoelastic solids with memory in Lagrangian description using Gibbs potential

      NASA Astrophysics Data System (ADS)

      Surana, K. S.; Reddy, J. N.; Nunez, Daniel

      2015-11-01

      This paper presents ordered rate constitutive theories of orders m and n, i.e., ( m, n) for finite deformation of homogeneous, isotropic, compressible and incompressible thermoviscoelastic solids with memory in Lagrangian description using entropy inequality in Gibbs potential Ψ as an alternate approach of deriving constitutive theories using entropy inequality in terms of Helmholtz free energy density Φ. Second Piola-Kirchhoff stress σ [0] and Green's strain tensor ɛ [0] are used as conjugate pair. We consider Ψ, heat vector q, entropy density η and rates of upto orders m and n of σ [0] and ɛ [0], i.e., σ [ i]; i = 0, 1, . . . , m and ɛ [ j]; j = 0, 1, . . . , n. We choose Ψ, ɛ [ n], q and η as dependent variables in the constitutive theories with ɛ [ j]; j = 0, 1, . . . , n - 1, σ [ i]; i = 0, 1, . . . , m, temperature gradient g and temperature θ as their argument tensors. Rationale for this choice is explained in the paper. Entropy inequality, decomposition of σ [0] into equilibrium and deviatoric stresses, the conditions resulting from entropy inequality and the theory of generators and invariants are used in the derivations of ordered rate constitutive theories of orders m and n in stress and strain tensors. Constitutive theories for the heat vector q (of up to orders m and n - 1) that are consistent (in terms of the argument tensors) with the constitutive theories for ɛ [ n] (of up to orders m and n) are also derived. Many simplified forms of the rate theories of orders ( m, n) are presented. Material coefficients are derived by considering Taylor series expansions of the coefficients in the linear combinations representing ɛ [ n] and q using the combined generators of the argument tensors about a known configuration {{\\underline{\\varOmega}}} in the combined invariants of the argument tensors and temperature. It is shown that the rate constitutive theories of order one ( m = 1, n = 1) when further simplified result in constitutive

    11. Reformulation of the nonlocal coherent-potential approximation: a unique reciprocal-space theory of disorder

      SciTech Connect

      Rowlands, Derwyn A; Zhang, Xiaoguang; Gonis, Antonios

      2008-01-01

      The nonlocal coherent-potential approximation (NLCPA) has recently been introduced for describing short-range correlations in disordered systems, for example short-range ordering e ects in alloys. As a generalisation of the widely-used coherent-potential approximation (CPA), the NLCPA determines an e ective medium via the self-consistent embedding of a cluster with periodic Bornvon Karman boundary conditions imposed. Whilst this approach has the advantageous property of preserving the single-site translational invariance of the underlying lattice, it has recently been shown to yield spurious and non-unique results below some critical cluster size. In this paper we reformulate the NLCPA as a unique and systematic theory and show that the previous formalism is a specific limiting case of the new formulation. We explicitly demonstrate the theory for a one-dimensional tight-binding model in order to compare with exact numerical results.

    12. The ionization potential of aqueous hydroxide computed using many-body perturbation theory

      SciTech Connect

      Opalka, Daniel Sprik, Michiel; Pham, Tuan Anh; Galli, Giulia

      2014-07-21

      The ionization potentials of electrolyte solutions provide important information about the electronic structure of liquids and solute-solvent interactions. We analyzed the positions of solute and solvent bands of aqueous hydroxide and the influence of the solvent environment on the ionization potential of hydroxide ions. We used the concept of a computational hydrogen electrode to define absolute band positions with respect to vacuum. We found that many-body perturbation theory in the G{sub 0} W{sub 0} approximation substantially improves the relative and absolute positions of the band edges of solute and solvent with respect to those obtained within Density Functional Theory, using semi-local functionals, yielding results in satisfactory agreement with recent experiments.

    13. Ling's Adsorption Theory as a Mechanism of Membrane Potential Generation Observed in Both Living and Nonliving Systems.

      PubMed

      Tamagawa, Hirohisa; Funatani, Makoto; Ikeda, Kota

      2016-01-26

      The potential between two electrolytic solutions separated by a membrane impermeable to ions was measured and the generation mechanism of potential measured was investigated. From the physiological point of view, a nonzero membrane potential or action potential cannot be observed across the impermeable membrane. However, a nonzero membrane potential including action potential-like potential was clearly observed. Those observations gave rise to a doubt concerning the validity of currently accepted generation mechanism of membrane potential and action potential of cell. As an alternative theory, we found that the long-forgotten Ling's adsorption theory was the most plausible theory. Ling's adsorption theory suggests that the membrane potential and action potential of a living cell is due to the adsorption of mobile ions onto the adsorption site of cell, and this theory is applicable even to nonliving (or non-biological) system as well as living system. Through this paper, the authors emphasize that it is necessary to reconsider the validity of current membrane theory and also would like to urge the readers to pay keen attention to the Ling's adsorption theory which has for long years been forgotten in the history of physiology.

    14. Ling’s Adsorption Theory as a Mechanism of Membrane Potential Generation Observed in Both Living and Nonliving Systems

      PubMed Central

      Tamagawa, Hirohisa; Funatani, Makoto; Ikeda, Kota

      2016-01-01

      The potential between two electrolytic solutions separated by a membrane impermeable to ions was measured and the generation mechanism of potential measured was investigated. From the physiological point of view, a nonzero membrane potential or action potential cannot be observed across the impermeable membrane. However, a nonzero membrane potential including action potential-like potential was clearly observed. Those observations gave rise to a doubt concerning the validity of currently accepted generation mechanism of membrane potential and action potential of cell. As an alternative theory, we found that the long-forgotten Ling’s adsorption theory was the most plausible theory. Ling’s adsorption theory suggests that the membrane potential and action potential of a living cell is due to the adsorption of mobile ions onto the adsorption site of cell, and this theory is applicable even to nonliving (or non-biological) system as well as living system. Through this paper, the authors emphasize that it is necessary to reconsider the validity of current membrane theory and also would like to urge the readers to pay keen attention to the Ling’s adsorption theory which has for long years been forgotten in the history of physiology. PMID:26821050

    15. Ling's Adsorption Theory as a Mechanism of Membrane Potential Generation Observed in Both Living and Nonliving Systems.

      PubMed

      Tamagawa, Hirohisa; Funatani, Makoto; Ikeda, Kota

      2016-01-01

      The potential between two electrolytic solutions separated by a membrane impermeable to ions was measured and the generation mechanism of potential measured was investigated. From the physiological point of view, a nonzero membrane potential or action potential cannot be observed across the impermeable membrane. However, a nonzero membrane potential including action potential-like potential was clearly observed. Those observations gave rise to a doubt concerning the validity of currently accepted generation mechanism of membrane potential and action potential of cell. As an alternative theory, we found that the long-forgotten Ling's adsorption theory was the most plausible theory. Ling's adsorption theory suggests that the membrane potential and action potential of a living cell is due to the adsorption of mobile ions onto the adsorption site of cell, and this theory is applicable even to nonliving (or non-biological) system as well as living system. Through this paper, the authors emphasize that it is necessary to reconsider the validity of current membrane theory and also would like to urge the readers to pay keen attention to the Ling's adsorption theory which has for long years been forgotten in the history of physiology. PMID:26821050

    16. Full wave characterization of microstrip open end discontinuities patterned on anisotropic substrates using potential theory

      NASA Technical Reports Server (NTRS)

      Toncich, S. S.; Collin, R. E.; Bhasin, K. B.

      1993-01-01

      A technique for a full wave characterization of microstrip open end discontinuities fabricated on uniaxial anisotropic substrates using potential theory is presented. The substrate to be analyzed is enclosed in a cutoff waveguide, with the anisotropic axis aligned perpendicular to the air-dielectric interface. A full description of the sources on the microstrip line is included with edge conditions built in. Extention to other discontinuities is discussed.

    17. Gaussian effective potential for the standard model SU(2)xU(1) electroweak theory

      SciTech Connect

      Siringo, Fabio; Marotta, Luca

      2008-07-01

      The Gaussian effective potential is derived for the non-Abelian SU(2)xU(1) gauge theory of electroweak interactions. At variance with naive derivations, the Gaussian effective potential is proven to be a genuine variational tool in any gauge. The role of ghosts is discussed and the unitarity gauge is shown to be the only choice which allows calculability without insertion of further approximations. The full non-Abelian calculation confirms the existence of a light Higgs boson in the nonperturbative strong coupling regime of the Higgs sector.

    18. Zero-current potentials in a large membrane channel: a simple theory accounts for complex behavior.

      PubMed Central

      Zambrowicz, E B; Colombini, M

      1993-01-01

      Flow of ions through large channels is complex because both cations and anions can penetrate and multiple ions can be in the channel at the same time. A modification of the fixed-charge membrane theory of Teorell was reported (Peng, S., E. Blachly-Dyson, M. Forte, and M. Colombini. 1992. Biophys. J. 62:123-135) in which the channel is divided into two compartments: a relatively charged cylindrical shell of solution adjacent to the wall of the pore and a relatively neutral central cylinder of solution. The zero-current (reversal) potential results in current flow in opposite directions in these two compartments. This description accounted rather well for the observed reversal potential changes following site-directed mutations. Here we report the results of systematic tests of this simple theory with the mitochondrial channel, VDAC (isolated from Neurospora crassa), reconstituted into planar phospholipid membranes. The variation of the observed reversal potential with transmembrane activity ratio, ionic strength, ion mobility ratio, and net charge on the wall of the pore are accounted for reasonably well. The Goldman-Hodgkin-Katz theory fails to account for the observations. PMID:7694668

    19. Analytic formulation and parametrization of the kinetic potential theory for drizzle formation.

      PubMed

      McGraw, Robert; Liu, Yangang

      2004-09-01

      The kinetic potential of nucleation theory is extended to describe cloud droplet growth processes that can lead to drizzle formation. In this model drizzle formation is identified as a statistical barrier crossing phenomenon that transforms cloud droplets to much larger drizzle size with a rate dependent on turbulent diffusion, droplet collection efficiency, and properties of the underlying cloud droplet size distribution. Closed-form expressions for the kinetic potential, critical drop volume, barrier height, and both steady-state and transient barrier crossing drizzle rates are obtained in terms of measurable cloud properties. In an analogy with the theory of phase transformation, clouds are classified into two regimes: an activated metastable regime, in which there is a significant barrier and drizzle initiation resembles nucleation, and an unstable regime where kinetics dominates analogous to the spinodal regime of phase transformation. Observational evidence, including the threshold behavior of drizzle formation and the well-known effect that aerosols have on drizzle suppression, is shown to favor drizzle formation under activated conditions (more similar to nucleation than spinodal decomposition) and under transient conditions rather than steady state. These new applications of the kinetic potential theory should lead to more accurate parametrizations of aerosol-cloud interaction and improved algorithms for weather forecasting and climate prediction.

    20. Mixed variational potentials and inherent symmetries of the Cahn-Hilliard theory of diffusive phase separation.

      PubMed

      Miehe, C; Hildebrand, F E; Böger, L

      2014-04-01

      This work shows that the Cahn-Hilliard theory of diffusive phase separation is related to an intrinsic mixed variational principle that determines the rate of concentration and the chemical potential. The principle characterizes a canonically compact model structure, where the two balances involved for the species content and microforce appear as the Euler equations of a variational statement. The existence of the variational principle underlines an inherent symmetry in the two-field representation of the Cahn-Hilliard theory. This can be exploited in the numerical implementation by the construction of time- and space-discrete incremental potentials, which fully determine the update problems of typical time-stepping procedures. The mixed variational principles provide the most fundamental approach to the finite-element solution of the Cahn-Hilliard equation based on low-order basis functions, leading to monolithic symmetric algebraic systems of iterative update procedures based on a linearization of the nonlinear problem. They induce in a natural format the choice of symmetric solvers for Newton-type iterative updates, providing a speed-up and reduction of data storage when compared with non-symmetric implementations. In this sense, the potentials developed are believed to be fundamental ingredients to a deeper understanding of the Cahn-Hilliard theory. PMID:24711722

    1. Mixed variational potentials and inherent symmetries of the Cahn-Hilliard theory of diffusive phase separation.

      PubMed

      Miehe, C; Hildebrand, F E; Böger, L

      2014-04-01

      This work shows that the Cahn-Hilliard theory of diffusive phase separation is related to an intrinsic mixed variational principle that determines the rate of concentration and the chemical potential. The principle characterizes a canonically compact model structure, where the two balances involved for the species content and microforce appear as the Euler equations of a variational statement. The existence of the variational principle underlines an inherent symmetry in the two-field representation of the Cahn-Hilliard theory. This can be exploited in the numerical implementation by the construction of time- and space-discrete incremental potentials, which fully determine the update problems of typical time-stepping procedures. The mixed variational principles provide the most fundamental approach to the finite-element solution of the Cahn-Hilliard equation based on low-order basis functions, leading to monolithic symmetric algebraic systems of iterative update procedures based on a linearization of the nonlinear problem. They induce in a natural format the choice of symmetric solvers for Newton-type iterative updates, providing a speed-up and reduction of data storage when compared with non-symmetric implementations. In this sense, the potentials developed are believed to be fundamental ingredients to a deeper understanding of the Cahn-Hilliard theory.

    2. Mixed variational potentials and inherent symmetries of the Cahn–Hilliard theory of diffusive phase separation

      PubMed Central

      Miehe, C.; Hildebrand, F. E.; Böger, L.

      2014-01-01

      This work shows that the Cahn–Hilliard theory of diffusive phase separation is related to an intrinsic mixed variational principle that determines the rate of concentration and the chemical potential. The principle characterizes a canonically compact model structure, where the two balances involved for the species content and microforce appear as the Euler equations of a variational statement. The existence of the variational principle underlines an inherent symmetry in the two-field representation of the Cahn–Hilliard theory. This can be exploited in the numerical implementation by the construction of time- and space-discrete incremental potentials, which fully determine the update problems of typical time-stepping procedures. The mixed variational principles provide the most fundamental approach to the finite-element solution of the Cahn–Hilliard equation based on low-order basis functions, leading to monolithic symmetric algebraic systems of iterative update procedures based on a linearization of the nonlinear problem. They induce in a natural format the choice of symmetric solvers for Newton-type iterative updates, providing a speed-up and reduction of data storage when compared with non-symmetric implementations. In this sense, the potentials developed are believed to be fundamental ingredients to a deeper understanding of the Cahn–Hilliard theory. PMID:24711722

    3. The properties of nuclear matter with lattice NN potential in relativistic Brueckner-Hartree-Fock theory

      PubMed Central

      Hu, Jinniu; Toki, Hiroshi; Shen, Hong

      2016-01-01

      We study the properties of nuclear matter with lattice nucleon-nucleon (NN) potential in the relativistic Brueckner-Hartree-Fock (RBHF) theory. To use this potential in such a microscopic many-body theory, we firstly have to construct a one-boson-exchange potential (OBEP) based on the latest lattice NN potential. Three mesons, pion, σ meson, and ω meson, are considered. Their coupling constants and cut-off momenta are determined by fitting the on-shell behaviors and phase shifts of the lattice force, respectively. Therefore, we obtain two parameter sets of the OBEP potential (named as LOBEP1 and LOBEP2) with these two fitting ways. We calculate the properties of symmetric and pure neutron matter with LOBEP1 and LOBEP2. In non-relativistic Brueckner-Hartree-Fock case, the binding energies of symmetric nuclear matter are around −3 and −5 MeV at saturation density, while it becomes −8 and −12 MeV in relativistic framework with 1S0, 3S1, and 3D1 channels using our two parameter sets. For the pure neutron matter, the equations of state in non-relativistic and relativistic cases are very similar due to only consideration 1S0 channel with isospin T = 1 case. PMID:27752124

    4. Evoked potential correlates of intelligence: some problems with Hendrickson's string measure of evoked potential complexity and error theory of intelligence.

      PubMed

      Vetterli, C F; Furedy, J J

      1985-07-01

      The string measure of evoked potential (EP) complexity is based on a new error theory of intelligence, which differs from the older speed-based formulations which focus on EP latency rather than complexity. In this note we first raise a methodological problem of arbitrariness with respect to one version of the string measure. We then provide a comparative empirical assessment of EP-IQ correlations with respect to a revised string measure (which does not suffer from the methodological problem), a latency measure, and another measure of EP complexity: average voltage. This assessment indicates that the string measure, in particular, yields quite disorderly results, and that, in general, the results favor the speed over the error formulation.

    5. 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.

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

      PubMed

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

      2014-09-10

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

    7. Criticality of the electron-nucleus cusp condition to local effective potential-energy theories

      SciTech Connect

      Pan Xiaoyin; Sahni, Viraht

      2003-01-01

      Local(multiplicative) effective potential energy-theories of electronic structure comprise the transformation of the Schroedinger equation for interacting Fermi systems to model noninteracting Fermi or Bose systems whereby the equivalent density and energy are obtained. By employing the integrated form of the Kato electron-nucleus cusp condition, we prove that the effective electron-interaction potential energy of these model fermions or bosons is finite at a nucleus. The proof is general and valid for arbitrary system whether it be atomic, molecular, or solid state, and for arbitrary state and symmetry. This then provides justification for all prior work in the literature based on the assumption of finiteness of this potential energy at a nucleus. We further demonstrate the criticality of the electron-nucleus cusp condition to such theories by an example of the hydrogen molecule. We show thereby that both model system effective electron-interaction potential energies, as determined from densities derived from accurate wave functions, will be singular at the nucleus unless the wave function satisfies the electron-nucleus cusp condition.

    8. Potential and Flux Field Landscape Theory of Spatially Inhomogeneous Non-Equilibrium Systems

      NASA Astrophysics Data System (ADS)

      Wu, Wei

      In this dissertation we establish a potential and flux field landscape theory for studying the global stability and dynamics as well as the non-equilibrium thermodynamics of spatially inhomogeneous non-equilibrium dynamical systems. The potential and flux landscape theory developed previously for spatially homogeneous non-equilibrium stochastic systems described by Langevin and Fokker-Planck equations is refined and further extended to spatially inhomogeneous non-equilibrium stochastic systems described by functional Langevin and Fokker-Planck equations. The probability flux field is found to be crucial in breaking detailed balance and characterizing non-equilibrium effects of spatially inhomogeneous systems. It also plays a pivotal role in governing the global dynamics and formulating a set of non-equilibrium thermodynamic equations for a generic class of spatially inhomogeneous stochastic systems. The general formalism is illustrated by studying more specific systems and processes, such as the reaction diffusion system, the Ornstein-Uhlenbeck process, the Brusselator reaction diffusion model, and the spatial stochastic neuronal model. The theory can be applied to a variety of physical, chemical and biological spatially inhomogeneous non-equilibrium systems abundant in nature.

    9. Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory.

      PubMed

      Vancoillie, Steven; Malmqvist, Per Åke; Veryazov, Valera

      2016-04-12

      The chromium dimer has long been a benchmark molecule to evaluate the performance of different computational methods ranging from density functional theory to wave function methods. Among the latter, multiconfigurational perturbation theory was shown to be able to reproduce the potential energy surface of the chromium dimer accurately. However, for modest active space sizes, it was later shown that different definitions of the zeroth-order Hamiltonian have a large impact on the results. In this work, we revisit the system for the third time with multiconfigurational perturbation theory, now in order to increase the active space of the reference wave function. This reduces the impact of the choice of zeroth-order Hamiltonian and improves the shape of the potential energy surface significantly. We conclude by comparing our results of the dissocation energy and vibrational spectrum to those obtained from several highly accurate multiconfigurational methods and experiment. For a meaningful comparison, we used the extrapolation to the complete basis set for all methods involved.

    10. Numerical density-to-potential inversions in time-dependent density functional theory.

      PubMed

      Jensen, Daniel S; Wasserman, Adam

      2016-08-01

      We treat the density-to-potential inverse problem of time-dependent density functional theory as an optimization problem with a partial differential equation constraint. The unknown potential is recovered from a target density by applying a multilevel optimization method controlled by error estimates. We employ a classical optimization routine using gradients efficiently computed by the discrete adjoint method. The inverted potential has both a real and imaginary part to reduce reflections at the boundaries and other numerical artifacts. We demonstrate this method on model one-dimensional systems. The method can be straightforwardly extended to a variety of numerical solvers of the time-dependent Kohn-Sham equations and to systems in higher dimensions.

    11. Density functional theory-based derivation of an interatomic pair potential for helium impurities in nickel

      NASA Astrophysics Data System (ADS)

      Torres, E.; Pencer, J.; Radford, D. D.

      2016-10-01

      Helium is formed in nickel as a by-product of neutron irradiation. Although helium is chemically inert and essentially insoluble in metals, under specific conditions it is known to cause metal embrittlement. Early experimental and theoretical studies on helium diffusion mechanisms have been a source of controversy. Recent density functional theory (DFT) studies of helium impurities in nickel contradict earlier theoretical studies. In this paper, a new functional form and parameters for a helium-nickel interatomic potential are proposed. The new potential used in molecular dynamics (MD) simulations correctly reproduces the relative stability of helium defects and the interstitial migration of helium in nickel. Furthermore, the computed activation energy for diffusion of helium in nickel corroborates experimental findings. The transferability of the potential is verified through a comparison with DFT predictions of the formation energies of the most stable He clusters in a Ni monovacancy.

    12. Shielded attractive shell model again: resummed thermodynamic perturbation theory for central force potential

      NASA Astrophysics Data System (ADS)

      Reščič, J.; Kalyuzhnyi, Y. V.; Cummings, P. T.

      2016-10-01

      The approach developed earlier to describe the dimerizing shielded attractive shell (SAS) primitive model of chemical association due to Cummings and Stell is generalized and extended to include a description of a polymerizing SAS model. Our extension is based on the combination of the resummed thermodynamic perturbation theory for central force (RTPT-CF) associating potential and self consistent scheme, which takes into account the changes in the system free volume due to association. Theoretical results for thermodynamical properties of the model at different bonding length, density and temperature are compared against newly generated computer simulation results. The theory gives very accurate predictions for the model with bonding length L * from the range 0  <  L *  <  0.6 at all values of the density and temperature studied, including the limit of infinitely large temperature.

    13. Radiative contribution to the effective potential in composite Higgs models from lattice gauge theory

      NASA Astrophysics Data System (ADS)

      DeGrand, Thomas; Golterman, Maarten; Jay, William I.; Neil, Ethan T.; Shamir, Yigal; Svetitsky, Benjamin

      2016-09-01

      We develop methods to calculate the electroweak gauge boson contribution to the effective Higgs potential in the context of composite Higgs models, using lattice gauge theory. The calculation is analogous to that of the electromagnetic mass splitting of the pion multiplet in QCD. We discuss technical details of carrying out this calculation, including modeling of the momentum and fermion-mass dependence of the underlying current-current correlation function, direct integration of the correlation function over momentum, and fits based on the minimal-hadron approximation. We show results of a numerical study using valence overlap fermions, carried out in an SU(4) gauge theory with two flavors of Dirac fermions in the two-index antisymmetric representation.

    14. Control theory based airfoil design for potential flow and a finite volume discretization

      NASA Technical Reports Server (NTRS)

      Reuther, J.; Jameson, A.

      1994-01-01

      This paper describes the implementation of optimization techniques based on control theory for airfoil design. In previous studies it was shown that control theory could be used to devise an effective optimization procedure for two-dimensional profiles in which the shape is determined by a conformal transformation from a unit circle, and the control is the mapping function. The goal of our present work is to develop a method which does not depend on conformal mapping, so that it can be extended to treat three-dimensional problems. Therefore, we have developed a method which can address arbitrary geometric shapes through the use of a finite volume method to discretize the potential flow equation. Here the control law serves to provide computationally inexpensive gradient information to a standard numerical optimization method. Results are presented, where both target speed distributions and minimum drag are used as objective functions.

    15. Theory, experiment and computer simulation of the electrostatic potential at crystal/electrolyte interfaces

      SciTech Connect

      Zarzycki, Piotr P.; Rosso, Kevin M.; Chatman, Shawn ME; Preocanin, Tajana; Kallay, Nikola; Piasecki, Wojciech

      2010-10-01

      In this feature article we discuss recent advances and challenges in measuring, analyzing and interpreting the electrostatic potential development at crystal/electrolyte interfaces. We highlight progress toward fundamental understanding of historically difficult aspects, including point of zero potential estimation for single faces of single crystals, the non-equilibrium pH titration hysteresis loop, and the origin of nonlinearities in the titration response. It has been already reported that the electrostatic potential is strongly affected by many second order type phenomena such as: surface heterogeneity, (sub)surface transformations, charge transfer reactions, and additional potential jumps at crystal face edges and/or Schottky barriers. Single-crystal electrode potentials seem particularly sensitive to these phenomena, which makes interpretation of experimental observations complicated. We hope that recent theory developments in our research group including an analytical model of titration hysteresis, a perturbative surface potential expansion, and a new surface complexation model that incorporates charge transfer processes will help experimental data analysis, and provide unique insights into the electrostatic response of nonpolarizable single-crystal electrodes.

    16. The Relativistic Two-Body Potentials of Constraint Theory from Summation of Feynman Diagrams

      NASA Astrophysics Data System (ADS)

      Jallouli, H.; Sazdjian, H.

      1997-01-01

      The relativistic two-body potentials of constraint theory for systems composed of two spin-0 or two spin-{1}/{2} particles are calculated, in perturbation theory, by means of the Lippmann-Schwinger type equation that relates them to the scattering amplitude. The cases of scalar and vector interactions with massless photons are considered. The two-photon exchange contributions, calculated with covariant propagators, are globally free of spurious infra-red singularities and produce at leading orderO(α4) effects that can be represented in three-dimensionalx-space by local potentials proportional to (α/r)2. An approximation scheme, that adapts the eikonal approximation to the bound state problem, is deviced and applied to the evaluation of leading terms of higher order diagrams. Leading contributions ofn-photon exchange diagrams produce terms proportional to (α/r)n. The series of leading contributions are summed. The resulting potentials are functions, in the c.m. frame, ofrand of the total energy. Their forms are compatible with Todorov's minimal substitution rules proposed in the quasipotential approach.

    17. Contribution to the theory of tidal oscillations of an elastic earth. External tidal potential

      NASA Technical Reports Server (NTRS)

      Musen, P.

      1974-01-01

      The differential equations of the tidal oscillations of the earth were established under the assumption that the interior of the earth is laterally inhomogeneous. The theory was developed using vectorial and dyadic symbolism to shorten the exposition and to reduce the differential equations to a symmetric form convenient for programming and for numerical integration. The formation of tidal buldges on the surfaces of discontinuity and the changes in the internal density produce small periodic variations in the exterior geopotential which are reflected in the motion of artificial satellites. The analoques of Love elastic parameters in the expansion of exterior tidal potential reflect the asymmetric and inhomogeneous structure of the interior of the earth.

    18. Size-dependent error of the density functional theory ionization potential in vacuum and solution

      SciTech Connect

      Sosa Vazquez, Xochitl A.; Isborn, Christine M.

      2015-12-28

      Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potential for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. In vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.

    19. Incorporating intersectionality theory into population health research methodology: challenges and the potential to advance health equity.

      PubMed

      Bauer, Greta R

      2014-06-01

      Intersectionality theory, developed to address the non-additivity of effects of sex/gender and race/ethnicity but extendable to other domains, allows for the potential to study health and disease at different intersections of identity, social position, processes of oppression or privilege, and policies or institutional practices. Intersectionality has the potential to enrich population health research through improved validity and greater attention to both heterogeneity of effects and causal processes producing health inequalities. Moreover, intersectional population health research may serve to both test and generate new theories. Nevertheless, its implementation within health research to date has been primarily through qualitative research. In this paper, challenges to incorporation of intersectionality into population health research are identified or expanded upon. These include: 1) confusion of quantitative terms used metaphorically in theoretical work with similar-sounding statistical methods; 2) the question of whether all intersectional positions are of equal value, or even of sufficient value for study; 3) distinguishing between intersecting identities, social positions, processes, and policies or other structural factors; 4) reflecting embodiment in how processes of oppression and privilege are measured and analysed; 5) understanding and utilizing appropriate scale for interactions in regression models; 6) structuring interaction or risk modification to best convey effects, and; 7) avoiding assumptions of equidistance or single level in the design of analyses. Addressing these challenges throughout the processes of conceptualizing and planning research and in conducting analyses has the potential to improve researchers' ability to more specifically document inequalities at varying intersectional positions, and to study the potential individual- and group-level causes that may drive these observed inequalities. A greater and more thoughtful incorporation

    20. Incorporating intersectionality theory into population health research methodology: challenges and the potential to advance health equity.

      PubMed

      Bauer, Greta R

      2014-06-01

      Intersectionality theory, developed to address the non-additivity of effects of sex/gender and race/ethnicity but extendable to other domains, allows for the potential to study health and disease at different intersections of identity, social position, processes of oppression or privilege, and policies or institutional practices. Intersectionality has the potential to enrich population health research through improved validity and greater attention to both heterogeneity of effects and causal processes producing health inequalities. Moreover, intersectional population health research may serve to both test and generate new theories. Nevertheless, its implementation within health research to date has been primarily through qualitative research. In this paper, challenges to incorporation of intersectionality into population health research are identified or expanded upon. These include: 1) confusion of quantitative terms used metaphorically in theoretical work with similar-sounding statistical methods; 2) the question of whether all intersectional positions are of equal value, or even of sufficient value for study; 3) distinguishing between intersecting identities, social positions, processes, and policies or other structural factors; 4) reflecting embodiment in how processes of oppression and privilege are measured and analysed; 5) understanding and utilizing appropriate scale for interactions in regression models; 6) structuring interaction or risk modification to best convey effects, and; 7) avoiding assumptions of equidistance or single level in the design of analyses. Addressing these challenges throughout the processes of conceptualizing and planning research and in conducting analyses has the potential to improve researchers' ability to more specifically document inequalities at varying intersectional positions, and to study the potential individual- and group-level causes that may drive these observed inequalities. A greater and more thoughtful incorporation

    1. Size-dependent error of the density functional theory ionization potential in vacuum and solution

      SciTech Connect

      Sosa Vazquez, Xochitl A.; Isborn, Christine M.

      2015-12-22

      Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potential for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. As a result, in vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.

    2. Clarifying inflation models: The precise inflationary potential from effective field theory and the WMAP data

      SciTech Connect

      Cirigliano, D.; Sanchez, N.G.; Vega, H.J. de

      2005-05-15

      We clarify inflaton models by considering them as effective field theories in the Ginzburg-Landau spirit. In this new approach, the precise form of the inflationary potential is constructed from the present WMAP data, and a useful scheme is prepared to confront with the forthcoming data. In this approach, the WMAP statement excluding the pure {phi}{sup 4} potential implies the presence of an inflaton mass term at the scale m{approx}10{sup 13} GeV. Chaotic, new and hybrid inflation models are studied in an unified way. In all cases the inflaton potential takes the form V({phi})=m{sup 2}M{sub Pl}{sup 2}v({phi}/M{sub Pl}), where all coefficients in the polynomial v({phi}) are of order one. If such potential corresponds to supersymmetry breaking, the corresponding susy breaking scale is {radical}(mM{sub Pl}){approx}10{sup 16} GeV which turns to coincide with the grand unification (GUT) scale. The inflaton mass is therefore given by a seesaw formula m{approx}M{sub GUT}{sup 2}/M{sub Pl}. The observables turn to be two-valued functions: one branch corresponds to new inflation and the other to chaotic inflation, the branch point being the pure quadratic potential. For red tilted spectrum, the potential which fits the best the present data (vertical bar 1-n{sub s} vertical bar < or approx. 0.1,r < or approx. 0.1) and which best prepares the way for the forthcoming data is a trinomial polynomial with negative quadratic term (new inflation). For blue tilted spectrum, hybrid inflation turns to be the best choice. In both cases we find an analytic formula relating the inflaton mass with the ratio r of tensor to scalar perturbations and the spectral index n{sub s} of scalar perturbations: 10{sup 6}(m/M{sub Pl})=127{radical}(r vertical bar 1-n{sub s} vertical bar) where the numerical coefficient is fixed by the WMAP amplitude of adiabatic perturbations. Implications for string theory are discussed.

    3. Size-dependent error of the density functional theory ionization potential in vacuum and solution

      DOE PAGES

      Sosa Vazquez, Xochitl A.; Isborn, Christine M.

      2015-12-22

      Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potentialmore » for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. As a result, in vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.« less

    4. Cation-π interactions: accurate intermolecular potential from symmetry-adapted perturbation theory.

      PubMed

      Ansorg, Kay; Tafipolsky, Maxim; Engels, Bernd

      2013-09-01

      Symmetry-adapted perturbation theory (SAPT) is used to decompose the total intermolecular interaction energy between the ammonium cation and a benzene molecule into four physically motivated individual contributions: electrostatics, exchange, dispersion, and induction. Based on this rigorous decomposition, it is shown unambiguously that both the electrostatic and the induction energy components contribute almost equally to the attractive forces stabilizing the dimer with a nonnegligible contribution coming from the dispersion term. A polarizable potential model for the interaction of ammonium cation with benzene is parametrized by fitting these four energy components separately using the functional forms of the AMOEBA force field augmented with the missing charge penetration energy term calculated as a sum over pairwise electrostatic energies between spherical atoms. It is shown that the proposed model is able to produce accurate intermolecular interaction energies as compared to ab initio results, thus avoiding error compensation to a large extent.

    5. Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory.

      PubMed

      Pellegrini, Camilla; Flick, Johannes; Tokatly, Ilya V; Appel, Heiko; Rubio, Angel

      2015-08-28

      We propose an orbital exchange-correlation functional for applying time-dependent density functional theory to many-electron systems coupled to cavity photons. The time nonlocal equation for the electron-photon optimized effective potential (OEP) is derived. In the static limit our OEP energy functional reduces to the Lamb shift of the ground state energy. We test the new approximation in the Rabi model. It is shown that the OEP (i) reproduces quantitatively the exact ground-state energy from the weak to the deep strong coupling regime and (ii) accurately captures the dynamics entering the ultrastrong coupling regime. The present formalism opens the path to a first-principles description of correlated electron-photon systems, bridging the gap between electronic structure methods and quantum optics for real material applications. PMID:26371646

    6. Thermodynamics of charged rotating black branes in Brans-Dicke theory with quadratic scalar field potential

      SciTech Connect

      Dehghani, M. H.; Pakravan, J.; Hendi, S. H.

      2006-11-15

      We construct a class of charged rotating solutions in (n+1)-dimensional Maxwell-Brans-Dicke theory with flat horizon in the presence of a quadratic potential and investigate their properties. These solutions are neither asymptotically flat nor (anti)-de Sitter. We find that these solutions can present black brane, with inner and outer event horizons, an extreme black brane or a naked singularity provided the parameters of the solutions are chosen suitably. We compute the finite Euclidean action through the use of counterterm method, and obtain the conserved and thermodynamic quantities by using the relation between the action and free energy in grand-canonical ensemble. We find that these quantities satisfy the first law of thermodynamics, and the entropy does not follow the area law.

    7. Dispersion potential between three-bodies with arbitrary electric multipole polarizabilities: Molecular QED theory

      SciTech Connect

      Salam, A.

      2014-01-28

      Molecular quantum electrodynamics is used to obtain an expression for the retarded dispersion energy shift between three arbitrarily electrically polarizable atoms or molecules. A generalized Craig-Power Hamiltonian that depends quadratically on the electric displacement field is employed together with third-order diagrammatic perturbation theory. This approach simplifies the calculation relative to the use of the usual multipolar coupling Hamiltonian that is linear in the displacement field. Specific higher multipole non-additive contributions are then extracted. These include dipole-dipole-quadrupole, dipole-quadrupole-quadrupole, and dipole-dipole-octupole potentials valid for oriented and isotropic species with arbitrary separation distances between particles, extending recent work in which these energy shifts were given for equilateral triangle and collinear geometries. Near-zone limiting forms are found to agree with earlier works in which static inter-particle couplings were used.

    8. Loss of 'complexity' and aging. Potential applications of fractals and chaos theory to senescence

      NASA Technical Reports Server (NTRS)

      Lipsitz, L. A.; Goldberger, A. L.

      1992-01-01

      The concept of "complexity," derived from the field of nonlinear dynamics, can be adapted to measure the output of physiologic processes that generate highly variable fluctuations resembling "chaos." We review data suggesting that physiologic aging is associated with a generalized loss of such complexity in the dynamics of healthy organ system function and hypothesize that such loss of complexity leads to an impaired ability to adapt to physiologic stress. This hypothesis is supported by observations showing an age-related loss of complex variability in multiple physiologic processes including cardiovascular control, pulsatile hormone release, and electroencephalographic potentials. If further research supports this hypothesis, measures of complexity based on chaos theory and the related geometric concept of fractals may provide new ways to monitor senescence and test the efficacy of specific interventions to modify the age-related decline in adaptive capacity.

    9. A comparison of airborne wake vortex detection measurements with values predicted from potential theory

      NASA Technical Reports Server (NTRS)

      Stewart, Eric C.

      1991-01-01

      An analysis of flight measurements made near a wake vortex was conducted to explore the feasibility of providing a pilot with useful wake avoidance information. The measurements were made with relatively low cost flow and motion sensors on a light airplane flying near the wake vortex of a turboprop airplane weighing approximately 90000 lbs. Algorithms were developed which removed the response of the airplane to control inputs from the total airplane response and produced parameters which were due solely to the flow field of the vortex. These parameters were compared with values predicted by potential theory. The results indicated that the presence of the vortex could be detected by a combination of parameters derived from the simple sensors. However, the location and strength of the vortex cannot be determined without additional and more accurate sensors.

    10. Using corresponding state theory to obtain intermolecular potentials to calculate pure liquid shock Hugoniots

      SciTech Connect

      Hobbs, M.L.

      1997-12-01

      Determination of product species, equations-of-state (EOS) and thermochemical properties of high explosives and pyrotechnics remains a major unsolved problem. Although, empirical EOS models may be calibrated to replicate detonation conditions within experimental variability (5--10%), different states, e.g. expansion, may produce significant discrepancy with data if the basic form of the EOS model is incorrect. A more physically realistic EOS model based on intermolecular potentials, such as the Jacobs Cowperthwaite Zwisler (JCZ3) EOS, is needed to predict detonation states as well as expanded states. Predictive capability for any EOS requires a large species data base composed of a wide variety of elements. Unfortunately, only 20 species have known JCZ3 molecular force constants. Of these 20 species, only 10 have been adequately compared to experimental data such as molecular scattering or shock Hugoniot data. Since data in the strongly repulsive region of the molecular potential is limited, alternative methods must be found to deduce force constants for a larger number of species. The objective of the present study is to determine JCZ3 product species force constants by using a corresponding states theory. Intermolecular potential parameters were obtained for a variety of gas species using a simple corresponding states technique with critical volume and critical temperature. A more complex, four parameter corresponding state method with shape and polarity corrections was also used to obtain intermolecular potential parameters. Both corresponding state methods were used to predict shock Hugoniot data obtained from pure liquids. The simple corresponding state method is shown to give adequate agreement with shock Hugoniot data.

    11. Probing theories of gravity with phase space-inferred potentials of galaxy clusters

      NASA Astrophysics Data System (ADS)

      Stark, Alejo; Miller, Christopher J.; Kern, Nicholas; Gifford, Daniel; Zhao, Gong-Bo; Li, Baojiu; Koyama, Kazuya; Nichol, Robert C.

      2016-04-01

      Modified theories of gravity provide us with a unique opportunity to generate innovative tests of gravity. In Chameleon f (R ) gravity, the gravitational potential differs from the weak-field limit of general relativity (GR) in a mass dependent way. We develop a probe of gravity which compares high mass clusters, where Chameleon effects are weak, to low mass clusters, where the effects can be strong. We utilize the escape velocity edges in the radius/velocity phase space to infer the gravitational potential profiles on scales of 0.3-1 virial radii. We show that the escape edges of low mass clusters are enhanced compared to GR, where the magnitude of the difference depends on the background field value |fR 0 ¯ | . We validate our probe using N-body simulations and simulated light cone galaxy data. For a Dark Energy Spectroscopic Instrument Bright Galaxy Sample, including observational systematics, projection effects, and cosmic variance, our test can differentiate between GR and Chameleon f (R ) gravity models, |fR 0 ¯ |=4 ×10-6 (2 ×10-6) at >5 σ (>2 σ ), more than an order of magnitude better than current cluster-scale constraints.

    12. The potential of social entrepreneurship: conceptual tools for applying citizenship theory to policy and practice.

      PubMed

      Caldwell, Kate; Harris, Sarah Parker; Renko, Maija

      2012-12-01

      Contemporary policy encourages self-employment and entrepreneurship as a vehicle for empowerment and self-sufficiency among people with disabilities. However, such encouragement raises important citizenship questions concerning the participation of people with intellectual and developmental disabilities (IDD). As an innovative strategy for addressing pressing social and economic problems, "social entrepreneurship" has become a phrase that is gaining momentum in the IDD community--one that carries with it a very distinct history. Although social entrepreneurship holds the potential to be an empowering source of job creation and social innovation, it also has the potential to be used to further disenfranchise this marginalized population. It is crucial that in moving forward society takes care not to perpetuate existing models of oppression, particularly in regard to the social and economic participation of people with IDD. The conceptual tools addressed in this article can inform the way that researchers, policymakers, and practitioners approach complex issues, such as social entrepreneurship, to improve communication among disciplines while retaining an integral focus on rights and social justice by framing this issue within citizenship theory.

    13. Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics.

      PubMed

      Cheng, Jun; Sulpizi, Marialore; Sprik, Michiel

      2009-10-21

      The density functional theory based molecular dynamics (DFTMD) method for the computation of redox free energies presented in previous publications and the more recent modification for computation of acidity constants are reviewed. The method uses a half reaction scheme based on reversible insertion/removal of electrons and protons. The proton insertion is assisted by restraining potentials acting as chaperones. The procedure for relating the calculated deprotonation free energies to Brønsted acidities (pK(a)) and the oxidation free energies to electrode potentials with respect to the normal hydrogen electrode is discussed in some detail. The method is validated in an application to the reduction of aqueous 1,4-benzoquinone. The conversion of hydroquinone to quinone can take place via a number of alternative pathways consisting of combinations of acid dissociations, oxidations, or dehydrogenations. The free energy changes of all elementary steps (ten in total) are computed. The accuracy of the calculations is assessed by comparing the energies of different pathways for the same reaction (Hess's law) and by comparison to experiment. This two-sided test enables us to separate the errors related with the restrictions on length and time scales accessible to DFTMD from the errors introduced by the DFT approximation. It is found that the DFT approximation is the main source of error for oxidation free energies. PMID:20568869

    14. Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory

      NASA Astrophysics Data System (ADS)

      Wang, Hao; Yang, Weitao

      2016-06-01

      We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density. Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations. QM calculations for the linear response to the external electric fields are used as input, fully consistent with the induced dipole model, which itself is a linear response model. The orientation of the uniform external electric fields is integrated in all directions. The integration of orientation and QM linear response calculations together makes the fitting results independent of the orientations and magnitudes of the uniform external electric fields applied. Another advantage of our method is that QM calculation is only needed once, in contrast to the conventional approach, where many QM calculations are needed for many different applied electric fields. The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities. Since ESP is directly fitted, atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better. Our method was used to calculate both transferable atomic polarizabilities for polarizable molecular mechanics' force fields and nontransferable molecule-specific atomic polarizabilities.

    15. Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory.

      PubMed

      Wang, Hao; Yang, Weitao

      2016-06-14

      We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density. Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations. QM calculations for the linear response to the external electric fields are used as input, fully consistent with the induced dipole model, which itself is a linear response model. The orientation of the uniform external electric fields is integrated in all directions. The integration of orientation and QM linear response calculations together makes the fitting results independent of the orientations and magnitudes of the uniform external electric fields applied. Another advantage of our method is that QM calculation is only needed once, in contrast to the conventional approach, where many QM calculations are needed for many different applied electric fields. The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities. Since ESP is directly fitted, atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better. Our method was used to calculate both transferable atomic polarizabilities for polarizable molecular mechanics' force fields and nontransferable molecule-specific atomic polarizabilities.

    16. The potential of social entrepreneurship: conceptual tools for applying citizenship theory to policy and practice.

      PubMed

      Caldwell, Kate; Harris, Sarah Parker; Renko, Maija

      2012-12-01

      Contemporary policy encourages self-employment and entrepreneurship as a vehicle for empowerment and self-sufficiency among people with disabilities. However, such encouragement raises important citizenship questions concerning the participation of people with intellectual and developmental disabilities (IDD). As an innovative strategy for addressing pressing social and economic problems, "social entrepreneurship" has become a phrase that is gaining momentum in the IDD community--one that carries with it a very distinct history. Although social entrepreneurship holds the potential to be an empowering source of job creation and social innovation, it also has the potential to be used to further disenfranchise this marginalized population. It is crucial that in moving forward society takes care not to perpetuate existing models of oppression, particularly in regard to the social and economic participation of people with IDD. The conceptual tools addressed in this article can inform the way that researchers, policymakers, and practitioners approach complex issues, such as social entrepreneurship, to improve communication among disciplines while retaining an integral focus on rights and social justice by framing this issue within citizenship theory. PMID:23256692

    17. The potential of critical social theory as an educational framework for people with epilepsy.

      PubMed

      Bennett, Louise; Bergin, Michael; Wells, John S G

      2016-01-01

      Effective education can support people with epilepsy to develop the attributes and skills required to function as equal partners with clinical service providers, make informed decisions, and competently self-manage their healthcare. However, despite knowledge deficits, unmet information needs, and a poor sense of empowerment, the study of education for people with epilepsy is often neglected and is a poorly understood component of holistic practice within epilepsy healthcare. Historically, the only debate with regard to education and people with epilepsy has been guided either within a positivist or within a constructivist philosophy. We argue that new pedagogies are warranted, recognizing the views of people with epilepsy regarding their illness. Therefore, this paper explores the potential of an educational framework for people with epilepsy based upon critical social theory (CST). By utilizing a CST approach for education, people with epilepsy are engaged with as active 'participants'. This is a key difference that distinguishes CST from other metatheoretical frameworks. It has the potential to support people with epilepsy to acquire the skills and confidence to manage the biopsychosocial challenges associated with their condition.

    18. [Business organization theory: its potential use in the organization of the operating room].

      PubMed

      Bartz, H-J

      2005-07-01

      The paradigm of patient care in the German health system is changing. The introduction of German Diagnosis Related Groups (G-DRGs), a diagnosis-related coding system, has made process-oriented thinking increasingly important. The treatment process is viewed and managed as a whole from the admission to the discharge of the patient. The interfaces of departments and sectors are diminished. A main objective of these measures is to render patient care more cost efficient. Within the hospital, the operating room (OR) is the most expensive factor accounting for 25 - 50 % of the costs of a surgical patient and is also a bottleneck in the surgical patient care. Therefore, controlling of the perioperative treatment process is getting more and more important. Here, the business organisation theory can be a very useful tool. Especially the concepts of process organisation and process management can be applied to hospitals. Process-oriented thinking uncovers and solves typical organisational problems. Competences, responsibilities and tasks are reorganised by process orientation and the enterprise is gradually transformed to a process-oriented system. Process management includes objective-oriented controlling of the value chain of an enterprise with regard to quality, time, costs and customer satisfaction. The quality of the process is continuously improved using process-management techniques. The main advantage of process management is consistent customer orientation. Customer orientation means to be aware of the customer's needs at any time during the daily routine. The performance is therefore always directed towards current market requirements. This paper presents the basics of business organisation theory and to point out its potential use in the organisation of the OR.

    19. [Business organization theory: its potential use in the organization of the operating room].

      PubMed

      Bartz, H-J

      2005-07-01

      The paradigm of patient care in the German health system is changing. The introduction of German Diagnosis Related Groups (G-DRGs), a diagnosis-related coding system, has made process-oriented thinking increasingly important. The treatment process is viewed and managed as a whole from the admission to the discharge of the patient. The interfaces of departments and sectors are diminished. A main objective of these measures is to render patient care more cost efficient. Within the hospital, the operating room (OR) is the most expensive factor accounting for 25 - 50 % of the costs of a surgical patient and is also a bottleneck in the surgical patient care. Therefore, controlling of the perioperative treatment process is getting more and more important. Here, the business organisation theory can be a very useful tool. Especially the concepts of process organisation and process management can be applied to hospitals. Process-oriented thinking uncovers and solves typical organisational problems. Competences, responsibilities and tasks are reorganised by process orientation and the enterprise is gradually transformed to a process-oriented system. Process management includes objective-oriented controlling of the value chain of an enterprise with regard to quality, time, costs and customer satisfaction. The quality of the process is continuously improved using process-management techniques. The main advantage of process management is consistent customer orientation. Customer orientation means to be aware of the customer's needs at any time during the daily routine. The performance is therefore always directed towards current market requirements. This paper presents the basics of business organisation theory and to point out its potential use in the organisation of the OR. PMID:16001317

    20. Generalization of iterative perturbation theory and coherent potential approximation (ITP+CPA) to double exchange model with orbital degeneracy

      NASA Astrophysics Data System (ADS)

      Liu, Zi-Xin; Wen, Sheng-Hui; Li, Ming

      2008-06-01

      A combination of the iterative perturbation theory (ITP) of the dynamical mean field theory (DMFT) and coherent-potential approximation (CPA) is generalized to the double exchange model with orbital degeneracy. The Hubbard interaction and the off-diagonal components for the hopping matrix tmnij(m ≠ n) are considered in our calculation of spectrum and optical conductivity. The numerical results show that the effects of the non-diagonal hopping matrix elements are important.

    1. Population dynamics and potential of fisheries stock enhancement: practical theory for assessment and policy analysis

      PubMed Central

      Lorenzen, Kai

      2005-01-01

      The population dynamics of fisheries stock enhancement, and its potential for generating benefits over and above those obtainable from optimal exploitation of wild stocks alone are poorly understood and highly controversial. I review pertinent knowledge of fish population biology, and extend the dynamic pool theory of fishing to stock enhancement by unpacking recruitment, incorporating regulation in the recruited stock, and accounting for biological differences between wild and hatchery fish. I then analyse the dynamics of stock enhancement and its potential role in fisheries management, using the candidate stock of North Sea sole as an example and considering economic as well as biological criteria. Enhancement through release of recruits or advanced juveniles is predicted to increase total yield and stock abundance, but reduce abundance of the naturally recruited stock component through compensatory responses or overfishing. Economic feasibility of enhancement is subject to strong constraints, including trade-offs between the costs of fishing and hatchery releases. Costs of hatchery fish strongly influence optimal policy, which may range from no enhancement at high cost to high levels of stocking and fishing effort at low cost. Release of genetically maladapted fish reduces the effectiveness of enhancement, and is most detrimental overall if fitness of hatchery fish is only moderately compromised. As a temporary measure for the rebuilding of depleted stocks, enhancement cannot substitute for effort limitation, and is advantageous as an auxiliary measure only if the population has been reduced to a very low proportion of its unexploited biomass. Quantitative analysis of population dynamics is central to the responsible use of stock enhancement in fisheries management, and the necessary tools are available. PMID:15713596

    2. Population dynamics and potential of fisheries stock enhancement: practical theory for assessment and policy analysis.

      PubMed

      Lorenzen, Kai

      2005-01-29

      The population dynamics of fisheries stock enhancement, and its potential for generating benefits over and above those obtainable from optimal exploitation of wild stocks alone are poorly understood and highly controversial. I review pertinent knowledge of fish population biology, and extend the dynamic pool theory of fishing to stock enhancement by unpacking recruitment, incorporating regulation in the recruited stock, and accounting for biological differences between wild and hatchery fish. I then analyse the dynamics of stock enhancement and its potential role in fisheries management, using the candidate stock of North Sea sole as an example and considering economic as well as biological criteria. Enhancement through release of recruits or advanced juveniles is predicted to increase total yield and stock abundance, but reduce abundance of the naturally recruited stock component through compensatory responses or overfishing. Economic feasibility of enhancement is subject to strong constraints, including trade-offs between the costs of fishing and hatchery releases. Costs of hatchery fish strongly influence optimal policy, which may range from no enhancement at high cost to high levels of stocking and fishing effort at low cost. Release of genetically maladapted fish reduces the effectiveness of enhancement, and is most detrimental overall if fitness of hatchery fish is only moderately compromised. As a temporary measure for the rebuilding of depleted stocks, enhancement cannot substitute for effort limitation, and is advantageous as an auxiliary measure only if the population has been reduced to a very low proportion of its unexploited biomass. Quantitative analysis of population dynamics is central to the responsible use of stock enhancement in fisheries management, and the necessary tools are available.

    3. Invertibility of retarded response functions for Laplace transformable potentials: Application to one-body reduced density matrix functional theory.

      PubMed

      Giesbertz, K J H

      2015-08-01

      A theorem for the invertibility of arbitrary response functions is presented under the following conditions: the time dependence of the potentials should be Laplace transformable and the initial state should be a ground state, though it might be degenerate. This theorem provides a rigorous foundation for all density-functional-like theories in the time-dependent linear response regime. Especially for time-dependent one-body reduced density matrix (1RDM) functional theory, this is an important step forward, since a solid foundation has currently been lacking. The theorem is equally valid for static response functions in the non-degenerate case, so can be used to characterize the uniqueness of the potential in the ground state version of the corresponding density-functional-like theory. Such a classification of the uniqueness of the non-local potential in ground state 1RDM functional theory has been lacking for decades. With the aid of presented invertibility theorem presented here, a complete classification of the non-uniqueness of the non-local potential in 1RDM functional theory can be given for the first time.

    4. Open Quantum Random Walks: Ergodicity, Hitting Times, Gambler's Ruin and Potential Theory

      NASA Astrophysics Data System (ADS)

      Lardizabal, Carlos F.; Souza, Rafael R.

      2016-09-01

      In this work we study certain aspects of open quantum random walks (OQRWs), a class of quantum channels described by Attal et al. (J Stat Phys 147: 832-852, 2012). As a first objective we consider processes which are nonhomogeneous in time, i.e., at each time step, a possibly distinct evolution kernel. Inspired by a spectral technique described by Saloff-Coste and Zúñiga (Stoch Proc Appl 117: 961-979, 2007), we define a notion of ergodicity for finite nonhomogeneous quantum Markov chains and describe a criterion for ergodicity of such objects in terms of singular values. As a second objective, and based on a quantum trajectory approach, we study a notion of hitting time for OQRWs and we see that many constructions are variations of well-known classical probability results, with the density matrix degree of freedom on each site giving rise to systems which are seen to be nonclassical. In this way we are able to examine open quantum versions of the gambler's ruin, birth-and-death chain and a basic theorem on potential theory.

    5. Derivative expansions of renormaliztion group effective potentials for {phi}{sup 4} field theories

      SciTech Connect

      Shepard, J.R.; McNeil, J.A.

      1995-10-01

      We approximate an exact Renormalization Group (RG) equation for the flow of the effective action of {phi}{sup 4} field theories by including next-to-leading order (NLO) terms in a derivative expansion. This level of approximation allows us to treat effects of wavefunction renormalization which are beyond the scope of the leading order (LO) formulation. We compare calculations based on a {open_quote}latticized {close_quotes} version of our RG equation in 3 Euclidean dimensions directly with Monte Carlo (MC) results and find excellent overall agreement as well as substantial improvement over LO calculations. We solve the continuum form of our equation to find the Wilson fixed point and determine the critical exponent {eta} (0.046). We also find the critical exponents {nu} (0.666) and {omega} (0.735). These latter two are in much improved agreement with {open_quote}world`s best{close_quotes} values com- pared to those obtained at LO (where no prediction for {eta} is possible). We also find that the {open_quote}universal potential{close_quote} determined via MC methods by Tsypin can be understood quantitatively using our NLO RG equations. Careful analysis shows that ambiguities which plague {open_quote}smooth cutoff{close_quotes} formulations do not arise with our RG equations.

    6. A 10-form gauge potential and an M-9-brane Wess-Zumino action in massive 11D theory

      NASA Astrophysics Data System (ADS)

      Sato, T.

      2000-03-01

      We discuss some properties of an M-9-brane in ``massive 11D theory'' proposed by Bergshoeff, Lozano and Ortin. A 10-form gauge potential is consistently introduced into the massive 11D supergravity, and an M-9-brane Wess-Zumino action is constructed as that of a gauged /σ-model. Using duality relations is crucial in deriving the action, which we learn from the study of a 9-form potential in 10D massive IIA theory. A target space solution of an M-9-brane with a non-vanishing 10-form gauge field is also obtained, whose source is shown to be the M-9-brane effective action.

    7. The Intersectional Potential of Queer Theory: An Example from a General Education Course in English

      ERIC Educational Resources Information Center

      Carlin, Deborah

      2011-01-01

      In this chapter, the author describes how a pedagogical approach utilizing insights and principles from queer theory facilitated an intersectional analysis in a large lecture, general education course on "Gender, Sexuality, Literature and Culture" at the University of Massachusetts Amherst. Her goal in using queer theory's deconstructive…

    8. Numerical Predictions of Damage and Failure in Carbon Fiber Reinforced Laminates Using a Thermodynamically-Based Work Potential Theory

      NASA Technical Reports Server (NTRS)

      Pineda, Evan Jorge; Waas, Anthony M.

      2013-01-01

      A thermodynamically-based work potential theory for modeling progressive damage and failure in fiber-reinforced laminates is presented. The current, multiple-internal state variable (ISV) formulation, referred to as enhanced Schapery theory (EST), utilizes separate ISVs for modeling the effects of damage and failure. Consistent characteristic lengths are introduced into the formulation to govern the evolution of the failure ISVs. Using the stationarity of the total work potential with respect to each ISV, a set of thermodynamically consistent evolution equations for the ISVs are derived. The theory is implemented into a commercial finite element code. The model is verified against experimental results from two laminated, T800/3900-2 panels containing a central notch and different fiber-orientation stacking sequences. Global load versus displacement, global load versus local strain gage data, and macroscopic failure paths obtained from the models are compared against the experimental results.

    9. Increasing the applicability of density functional theory. II. Correlation potentials from the random phase approximation and beyond

      NASA Astrophysics Data System (ADS)

      Verma, Prakash; Bartlett, Rodney J.

      2012-01-01

      Density functional theory (DFT) results are mistrusted at times due to the presence of an unknown exchange correlation functional, with no practical way to guarantee convergence to the right answer. The use of a known exchange correlation functional based on wave-function theory helps to alleviate such mistrust. The exchange correlation functionals can be written exactly in terms of the density-density response function using the adiabatic-connection and fluctuation-dissipation framework. The random phase approximation (RPA) is the simplest approximation for the density-density response function. Since the correlation functional obtained from RPA is equivalent to the direct ring coupled cluster doubles (ring-CCD) correlation functional, meaning only Coulomb interactions are included, one can bracket RPA between many body perturbation theory (MBPT)-2 and CCD with the latter having all ring, ladder, and exchange contributions. Using an optimized effective potential strategy, we obtain correlation potentials corresponding to MBPT-2, RPA (ring-CCD), linear-CCD, and CCD. Using the suitable choice of the unperturbed Hamiltonian, Kohn-Sham self-consistent calculations are performed. The spatial behavior of the resulting potentials, total energies, and the HOMO eigenvalues are compared with the exact values for spherical atoms. Further, we demonstrate that the self-consistent eigenvalues obtained from these consistent potentials used in ab initio dft approximate all principal ionization potentials as demanded by ionization potential theorem.

    10. What Can Psychology Tell Us about Teaching Dance? The Potential Contribution of Ajzen's Theory of Planned Behavior

      ERIC Educational Resources Information Center

      Chedzoy, S. M.; Burden, R. L.

      2007-01-01

      This study explores the potential contribution of the Theory of Planned Behaviour (TPB) to our understanding of student teachers' strength of intention to teach dance prior to and following an intensive eight-hour module before beginning their school-based practice. Students attending a primary Postgraduate Certificate in Education Course (PGCE)…

    11. Nuclear structure with accurate chiral perturbation theory nucleon-nucleon potential: Application to 6Li and 10B

      SciTech Connect

      Navratil, P; Caurier, E

      2003-10-14

      The authors calculate properties of A = 6 system using the accurate charge-dependent nucleon-nucleon (NN) potential at fourth order of chiral perturbation theory. By application of the ab initio no-core shell model (NCSM) and a variational calculation in the harmonic oscillator basis with basis size up to 16 {h_bar}{Omega} they obtain the {sup 6}Li binding energy of 28.5(5) MeV and a converged excitation spectrum. Also, they calculate properties of {sup 10}B using the same NN potential in a basis space of up to 8 {h_bar}{Omega}. The results are consistent with results obtained by standard accurate NN potentials and demonstrate a deficiency of Hamiltonians consisting of only two-body terms. At this order of chiral perturbation theory three-body terms appear. It is expected that inclusion of such terms in the Hamiltonian will improve agreement with experiment.

    12. Theory of Auger-electron and appearance-potential spectroscopy for interacting valence-band electrons

      NASA Astrophysics Data System (ADS)

      Nolting, W.; Geipel, G.; Ertl, K.

      1991-12-01

      A theory of Auger-electron spectroscopy (AES) and appearance-potential spectroscopy (APS) is presented for interacting electrons in a nondegenerate energy band, described within the framework of the Hubbard model. Both types of spectroscopy are based on the same two-particle spectral density. A diagrammatic vertex-correction method (Matsubara formalism) is used to express this function in terms of the one-particle spectral density. The latter is approximately determined for arbitrary temperature T, arbitrary coupling strength U/W (U, the intra-atomic Coulomb matrix element; W, the width of the ``free'' Bloch band), and arbitrary band occupations n (0<=n<=2 average number of band electrons per site) by a self-consistent moment method. In weakly coupled systems the electron correlations give rise to certain deformations of the quasiparticle density of states (QDOS) in relation to the Bloch density of states (BDOS), where, however, spontaneous magnetic order is excluded, irrespective of the band filling n. The AE (AP) spectra consist of only one structure a few eV wide (``bandlike'') which is strongly n dependent, but only slightly T dependent, being rather well approximated by a simple self-convolution of the occupied (unoccupied) QDOS. For strongly correlated electrons the Bloch band splits into two quasiparticle subbands. This leads for n<1 to one line in the AE spectrum and three lines in the AP spectrum, and vice versa for n>1. For sufficiently strong correlations U/W additional satellites appear that refer to situations where the two excited quasiparticles (quasiholes) propagate as tightly bound pairs through the lattice without being scattered by other charge carriers. As soon as the satellite splits off from the bandlike part of the spectrum, it takes almost the full spectral weight, conveying the impression of an ``atomiclike'' AE (AP) line shape. The satellite has almost exactly the structure of the free BDOS. If the particle density n as well as the hole

    13. A test of the embodied simulation theory of object perception: potentiation of responses to artifacts and animals.

      PubMed

      Matheson, Heath E; White, Nicole C; McMullen, Patricia A

      2014-07-01

      Theories of embodied object representation predict a tight association between sensorimotor processes and visual processing of manipulable objects. Previous research has shown that object handles can 'potentiate' a manual response (i.e., button press) to a congruent location. This potentiation effect is taken as evidence that objects automatically evoke sensorimotor simulations in response to the visual presentation of manipulable objects. In the present series of experiments, we investigated a critical prediction of the theory of embodied object representations that potentiation effects should be observed with manipulable artifacts but not non-manipulable animals. In four experiments we show that (a) potentiation effects are observed with animals and artifacts; (b) potentiation effects depend on the absolute size of the objects and (c) task context influences the presence/absence of potentiation effects. We conclude that potentiation effects do not provide evidence for embodied object representations, but are suggestive of a more general stimulus-response compatibility effect that may depend on the distribution of attention to different object features.

    14. Semiclassical approach to model quantum fluids using the statistical associating fluid theory for systems with potentials of variable range

      NASA Astrophysics Data System (ADS)

      Trejos, Víctor M.; Gil-Villegas, Alejandro

      2012-05-01

      Thermodynamic properties of quantum fluids are described using an extended version of the statistical associating fluid theory for potentials of variable range (SAFT-VR) that takes into account quantum corrections to the Helmholtz free energy A, based on the Wentzel-Kramers-Brillouin approximation. We present the theoretical background of this approach (SAFT-VRQ), considering two different cases depending on the continuous or discontinuous nature of the particles pair interaction. For the case of continuous potentials, we demonstrate that the standard Wigner-Kirkwood theory for quantum fluids can be derived from the de Broglie-Bohm formalism for quantum mechanics that can be incorporated within the Barker and Henderson perturbation theory for liquids in a straightforward way. When the particles interact via a discontinuous pair potential, the SAFT-VR method can be combined with the perturbation theory developed by Singh and Sinha [J. Chem. Phys. 67, 3645 (1977); Singh and Sinha J. Chem. Phys. 68, 562 (1978)]. We present an analytical expression for the first-order quantum perturbation term for a square-well potential, and the theory is applied to model thermodynamic properties of hydrogen, deuterium, neon, and helium-4. Vapor-liquid equilibrium, liquid and vapor densities, isochoric and isobaric heat capacities, Joule-Thomson coefficients and inversion curves are predicted accurately with respect to experimental data. We find that quantum corrections are important for the global behavior of properties of these fluids and not only for the low-temperature regime. Predictions obtained for hydrogen compare very favorably with respect to cubic equations of state.

    15. Semiclassical approach to model quantum fluids using the statistical associating fluid theory for systems with potentials of variable range.

      PubMed

      Trejos, Víctor M; Gil-Villegas, Alejandro

      2012-05-14

      Thermodynamic properties of quantum fluids are described using an extended version of the statistical associating fluid theory for potentials of variable range (SAFT-VR) that takes into account quantum corrections to the Helmholtz free energy A, based on the Wentzel-Kramers-Brillouin approximation. We present the theoretical background of this approach (SAFT-VRQ), considering two different cases depending on the continuous or discontinuous nature of the particles pair interaction. For the case of continuous potentials, we demonstrate that the standard Wigner-Kirkwood theory for quantum fluids can be derived from the de Broglie-Bohm formalism for quantum mechanics that can be incorporated within the Barker and Henderson perturbation theory for liquids in a straightforward way. When the particles interact via a discontinuous pair potential, the SAFT-VR method can be combined with the perturbation theory developed by Singh and Sinha [J. Chem. Phys. 67, 3645 (1977); and ibid. 68, 562 (1978)]. We present an analytical expression for the first-order quantum perturbation term for a square-well potential, and the theory is applied to model thermodynamic properties of hydrogen, deuterium, neon, and helium-4. Vapor-liquid equilibrium, liquid and vapor densities, isochoric and isobaric heat capacities, Joule-Thomson coefficients and inversion curves are predicted accurately with respect to experimental data. We find that quantum corrections are important for the global behavior of properties of these fluids and not only for the low-temperature regime. Predictions obtained for hydrogen compare very favorably with respect to cubic equations of state.

    16. Canonical quantization theory of general singular QED system of Fermi field interaction with generally decomposed gauge potential

      SciTech Connect

      Zhang, Zhen-Lu; Huang, Yong-Chang

      2014-03-15

      Quantization theory gives rise to transverse phonons for the traditional Coulomb gauge condition and to scalar and longitudinal photons for the Lorentz gauge condition. We describe a new approach to quantize the general singular QED system by decomposing a general gauge potential into two orthogonal components in general field theory, which preserves scalar and longitudinal photons. Using these two orthogonal components, we obtain an expansion of the gauge-invariant Lagrangian density, from which we deduce the two orthogonal canonical momenta conjugate to the two components of the gauge potential. We then obtain the canonical Hamiltonian in the phase space and deduce the inherent constraints. In terms of the naturally deduced gauge condition, the quantization results are exactly consistent with those in the traditional Coulomb gauge condition and superior to those in the Lorentz gauge condition. Moreover, we find that all the nonvanishing quantum commutators are permanently gauge-invariant. A system can only be measured in physical experiments when it is gauge-invariant. The vanishing longitudinal vector potential means that the gauge invariance of the general QED system cannot be retained. This is similar to the nucleon spin crisis dilemma, which is an example of a physical quantity that cannot be exactly measured experimentally. However, the theory here solves this dilemma by keeping the gauge invariance of the general QED system. -- Highlights: •We decompose the general gauge potential into two orthogonal parts according to general field theory. •We identify a new approach for quantizing the general singular QED system. •The results obtained are superior to those for the Lorentz gauge condition. •The theory presented solves dilemmas such as the nucleon spin crisis.

    17. Potential and flux field landscape theory. I. Global stability and dynamics of spatially dependent non-equilibrium systems.

      PubMed

      Wu, Wei; Wang, Jin

      2013-09-28

      We established a potential and flux field landscape theory to quantify the global stability and dynamics of general spatially dependent non-equilibrium deterministic and stochastic systems. We extended our potential and flux landscape theory for spatially independent non-equilibrium stochastic systems described by Fokker-Planck equations to spatially dependent stochastic systems governed by general functional Fokker-Planck equations as well as functional Kramers-Moyal equations derived from master equations. Our general theory is applied to reaction-diffusion systems. For equilibrium spatially dependent systems with detailed balance, the potential field landscape alone, defined in terms of the steady state probability distribution functional, determines the global stability and dynamics of the system. The global stability of the system is closely related to the topography of the potential field landscape in terms of the basins of attraction and barrier heights in the field configuration state space. The effective driving force of the system is generated by the functional gradient of the potential field alone. For non-equilibrium spatially dependent systems, the curl probability flux field is indispensable in breaking detailed balance and creating non-equilibrium condition for the system. A complete characterization of the non-equilibrium dynamics of the spatially dependent system requires both the potential field and the curl probability flux field. While the non-equilibrium potential field landscape attracts the system down along the functional gradient similar to an electron moving in an electric field, the non-equilibrium flux field drives the system in a curly way similar to an electron moving in a magnetic field. In the small fluctuation limit, the intrinsic potential field as the small fluctuation limit of the potential field for spatially dependent non-equilibrium systems, which is closely related to the steady state probability distribution functional, is

    18. Teaching young children a theory of nutrition: conceptual change and the potential for increased vegetable consumption.

      PubMed

      Gripshover, Sarah J; Markman, Ellen M

      2013-08-01

      In two experiments, we used a novel approach to educating young children about nutrition. Instead of teaching simple facts, we provided a rich conceptual framework that helped children understand the need to eat a variety of healthy foods. Using the insight that children's knowledge can be organized into coherent belief systems, or intuitive theories, we (a) analyzed the incipient knowledge that guides young children's reasoning about the food-body relationship, (b) identified the prerequisites that children need to conceptualize food as a source of nutrition, and (c) devised a strategy for teaching young children a coherent theory of food as a source of diverse nutrients. In these two experiments, we showed that children can learn and generalize this conceptual framework. Moreover, this learning led children to eat more vegetables at snack time. Our findings demonstrate that young children can benefit from an intervention that capitalizes on their developing intuitive theories about nutrition.

    19. The potential of using quantum theory to build models of cognition.

      PubMed

      Wang, Zheng; Busemeyer, Jerome R; Atmanspacher, Harald; Pothos, Emmanuel M

      2013-10-01

      Quantum cognition research applies abstract, mathematical principles of quantum theory to inquiries in cognitive science. It differs fundamentally from alternative speculations about quantum brain processes. This topic presents new developments within this research program. In the introduction to this topic, we try to answer three questions: Why apply quantum concepts to human cognition? How is quantum cognitive modeling different from traditional cognitive modeling? What cognitive processes have been modeled using a quantum account? In addition, a brief introduction to quantum probability theory and a concrete example is provided to illustrate how a quantum cognitive model can be developed to explain paradoxical empirical findings in psychological literature.

    20. Rotational flow in a curved-wall diffuser designed by using the inverse method of solution of potential flow theory

      NASA Astrophysics Data System (ADS)

      Yang, T. T.; Ntone, F.

      1981-05-01

      Curved wall diffusers designed by using an inverse method of solution of potential flow theory have been shown to be both short and highly efficient. These features make this type of diffuser attractive in thrust ejector applications. In ejectors, however, the flow at the diffuser inlet is nearly a uniform shear flow. This paper presents a method used in examining the flow velocity along the diffuser wall and some of the analytical results for diffusers designed with potential flow theory and receiving a rotational flow. The inlet flow vorticity and the diffuser area ratios prescribed in the inverse solution of the irrotational flow are the parameters of the study. The geometry of a sample ejector using such a diffuser and its estimated thrust augmentation ratio are also presented.

    1. An Initial Exploration of the Potential Contributions of French Feminist Theory to Interpersonal Communication.

      ERIC Educational Resources Information Center

      Heinz, Bettina

      More than a decade after the provocative writings of French feminist writers Julie Kristeva, Luce Irigaray, Helene Cixous, and Monique Wittig first appeared, the exploration of sexual and gender differences continues to draw controversy. Their work has been considered mostly in regard to literature, philosophy, and feminist theory, but their…

    2. Beyond Compliance: Using Organizational Theory to Unleash the Potential of Assessment

      ERIC Educational Resources Information Center

      Haviland, Don

      2014-01-01

      This article illustrates how organizational theory can be used to support the development of authentic assessment practice among community college faculty, as well as guide research on implementation of assessment efforts. While many factors make implementing assessment difficult, the link between accreditation and assessment is a key element in…

    3. Localization and visualization of excess chemical potential in statistical mechanical integral equation theory 3D-HNC-RISM.

      PubMed

      Du, Qi-Shi; Liu, Peng-Jun; Huang, Ri-Bo

      2008-02-01

      In this study the excess chemical potential of the integral equation theory, 3D-RISM-HNC [Q. Du, Q. Wei, J. Phys. Chem. B 107 (2003) 13463-13470], is visualized in three-dimensional form and localized at interaction sites of solute molecule. Taking the advantage of reference interaction site model (RISM), the calculation equations of chemical excess potential are reformulized according to the solute interaction sites s in molecular space. Consequently the solvation free energy is localized at every interaction site of solute molecule. For visualization of the 3D-RISM-HNC calculation results, the excess chemical potentials are described using radial and three-dimensional diagrams. It is found that the radial diagrams of the excess chemical potentials are more sensitive to the bridge functions than the radial diagrams of solvent site density distributions. The diagrams of average excess chemical potential provide useful information of solute-solvent electrostatic and van der Waals interactions. The local description of solvation free energy at active sites of solute in 3D-RISM-HNC may broaden the application scope of statistical mechanical integral equation theory in solution chemistry and life science.

    4. Next-to-leading order effective field theory ΛN → NN potential in coordinate space

      NASA Astrophysics Data System (ADS)

      Pérez-Obiol, A.; Entem, D. R.; Juliá-Díaz, B.; Parreño, A.

      2016-10-01

      The potential in coordinate space for the ΛN → NN weak transition, which drives the weak decay of most hypernuclei, is derived within the effective field theory formalism up to next-to-leading order. This coordinate space potential allows us to discuss how the different contributions to the potential add up at the different scales. Explicit expressions are given for each two-pion-exchange diagram contributing to the interaction. The potential is also reorganized into spin and isospin operators, and the coefficient for each operator is given in analytical form and represented in coordinate space. The relevance of explicitly including the mass differences among the baryons appearing in the two-pion-exchange diagrams is also discussed in detail.

    5. 4U 1820-30 as a potential test of the nonsymmetric gravitational theory of Moffat

      NASA Technical Reports Server (NTRS)

      Krisher, Timothy P.

      1987-01-01

      Recent observations of the X-ray burst source 4U 1820-30 have revealed a 685 s modulation of the luminosity. How this system could provide a stringent test of the nonsymmetric gravitational theory (NGT) of Moffat (1979), provided the observed periodicity is due to orbital motion of a binary system, is discussed. The possible orbital period change predicted by general relativity may be detectable in this system.

    6. Common Misconceptions about the Dynamical Theory of Crystal Lattices: Cauchy Relations, Lattice Potentials and Infinite Crystals

      ERIC Educational Resources Information Center

      Elcoro, Luis; Etxebarria, Jesus

      2011-01-01

      The requirement of rotational invariance for lattice potential energies is investigated. Starting from this condition, it is shown that the Cauchy relations for the elastic constants are fulfilled if the lattice potential is built from pair interactions or when the first-neighbour approximation is adopted. This is seldom recognized in widely used…

    7. A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials For Time-Dependent Density Functional Theory

      SciTech Connect

      Hirata, So; Zhan, Chang-Guo; Apra, Edoardo; Windus, Theresa L.; Dixon, David A.

      2003-11-07

      By combining the asymptotic correction scheme of Casida and Salahub to exchange cor-relation potentials and the phenomenological linear correlation between experimental ionization potentials and highest occupied Kohn–Sham (KS) orbital energies found by Zhan, Nichols, and Dixon, we propose a new, expedient, and self-contained asymptotic correction to exchange-correlation potentials in KS density functional theory (DFT) for use in time-dependent density functional theory (TDDFT) that does not require an ionization potential as an external parameter from a separate calculation. The asymptotically-corrected (TD)DFT is implemented in the quan-tum chemistry program suite NWChem for both sequential and massively parallel execution. The method is shown to be well balanced for both valence- and Rydberg-type transitions with average errors in excitation energies of CO, N2, CH2O, and C2H4 being smaller than those of uncorrected BLYP and B3LYP TDDFT by a factor of 4 and 2, respectively. We demonstrate the general ap-plicability and accuracy of the method for the Rydberg excited states of mono- to tetra-fluorinated methanes, the valence and Rydberg excited states of benzene, and the Q, B, N, and L band posi-tions of free-base porphin.

    8. A Heuristic Potential Theory of Electric and Magnetic Monopoles without Strings.

      ERIC Educational Resources Information Center

      Barker, William A.; Graziani, Frank

      1978-01-01

      Shows how Maxwell's equations can be obtained by starting with a relatively simple pseudoscalar and scalar potential employing only the Lorentz transformation for a four vector (or pseudovector). (GA)

    9. Microscopic optical potential for exotic isotopes from chiral effective field theory

      NASA Astrophysics Data System (ADS)

      Holt, J. W.; Kaiser, N.; Miller, G. A.

      2016-06-01

      We compute the isospin-asymmetry dependence of microscopic optical model potentials from realistic chiral two- and three-body interactions over a range of resolution scales Λ ≃400 -500 MeV. We show that at moderate projectile energies, E =110 -200 MeV, the real isovector part of the optical potential changes sign, a phenomenon referred to as isospin inversion. We also extract the strength and energy dependence of the imaginary isovector optical potential and find no evidence for an analogous phenomenon over the range of energies, E ≤200 MeV, considered in the present work. Finally, we compute for the first time the leading (quadratic) corrections to the Lane parametrization for the isospin-asymmetry dependence of the optical potential and observe an enhanced importance at low scattering energies.

    10. Analysis of shear deformations in Al and Cu: empirical potentials versus density functional theory

      NASA Astrophysics Data System (ADS)

      Boyer, Robert D.; Li, Ju; Ogata, Shigenobu; Yip, Sidney

      2004-09-01

      Multiplane shear deformation behaviour in face-centred cubic metals, aluminium and copper, is studied and empirical many-body potential results are directly compared with ab initio electronic structure calculations. An analysis of stress-displacement, atomic relaxation, and gamma-surface for {\\{}111{\\}} \\langle {1}1\\bar{2} \\rangle shear indicates that the potential for copper proposed by Mishin is able to capture the essential deformation behaviour. For aluminium the Mishin potential gives better results than the Ercolessi model in atomic relaxation and stress-displacement, although there remain details that neither are able to describe. Aluminium presents a greater challenge to empirical potential description because of the directional nature of its interatomic bonding.

    11. Energy-momentum tensor and transformation properties of the gauge potentials in gravitation theory

      NASA Astrophysics Data System (ADS)

      Sukhov, Andrei M.

      1991-04-01

      It is shown that the transformation properties of the translational gauge potentials eαi(x), will be chosen in another way [compared with the exposition of Hehl et al., Rev. Mod. Phys. 48, 393 (1976)]. The term containing the total (symmetric) energy-momentum tensor remains in the variation of the action. This approach allows us to change the transformation properties of the gauge potentials and the conservation laws of energy momentum.

    12. Testing aspects of Carl Rogers's theory of creative environments: child-rearing antecedents of creative potential in young adolescents.

      PubMed

      Harrington, D M; Block, J H; Block, J

      1987-04-01

      Longitudinal data involving 106 children and their parents were used to test preschool child-rearing implications of Carl Rogers's theory of creativity-fostering environments (Rogers, 1954). Indices were developed for each parent and for each mother-father combination that reflected the degree to which the parents' child-rearing practices and interactions with their preschool children matched the recommendations implicit in Rogers's description of a creativity-fostering environment. The three indices of Rogers-prescribed child-rearing practices each correlated positively (rs = .38 to .46) and significantly (all ps less than .001) with a composite index of creative potential in early adolescence, 7 to 11 years later. Rogers-prescribed preschool child-rearing practices also emerged as significant antecedents of adolescent creative potential in regression/path analyses that held constant the influence of sex, preschool intelligence, and preschool creative potential. Theoretical and methodological aspects of the study are discussed.

    13. Reaction Coordinate-Free Approach to Recovering Kinetics from Potential-Scaled Simulations: Application of Kramers' Rate Theory.

      PubMed

      Frank, Aaron T; Andricioaei, Ioan

      2016-08-25

      Enhanced sampling techniques are used to increase the frequency of "rare events" during computer simulations of complex molecules. Although methods exist that allow accurate thermodynamics to be recovered from enhanced simulations, recovering kinetics proves to be more challenging. Here we present an extrapolation approach that allows reliable kinetics to be recovered from potential-scaled MD simulations. The approach, based on Kramers' rate theory, is simple and computationally efficient, and allows kinetics to be recovered without defining reaction coordinates. To test our approach, we use it to determine the kinetics of barrier crossing between two metastable states on the 2D-Müller potential and the C7eq to αR transition in alanine dipeptide. The mean first passage time estimates obtained are in excellent agreement with reference values obtained from direct simulations on the unscaled potentials performed over times that are orders of magnitude longer.

    14. Reaction Coordinate-Free Approach to Recovering Kinetics from Potential-Scaled Simulations: Application of Kramers' Rate Theory.

      PubMed

      Frank, Aaron T; Andricioaei, Ioan

      2016-08-25

      Enhanced sampling techniques are used to increase the frequency of "rare events" during computer simulations of complex molecules. Although methods exist that allow accurate thermodynamics to be recovered from enhanced simulations, recovering kinetics proves to be more challenging. Here we present an extrapolation approach that allows reliable kinetics to be recovered from potential-scaled MD simulations. The approach, based on Kramers' rate theory, is simple and computationally efficient, and allows kinetics to be recovered without defining reaction coordinates. To test our approach, we use it to determine the kinetics of barrier crossing between two metastable states on the 2D-Müller potential and the C7eq to αR transition in alanine dipeptide. The mean first passage time estimates obtained are in excellent agreement with reference values obtained from direct simulations on the unscaled potentials performed over times that are orders of magnitude longer. PMID:27220565

    15. Testing aspects of Carl Rogers's theory of creative environments: child-rearing antecedents of creative potential in young adolescents.

      PubMed

      Harrington, D M; Block, J H; Block, J

      1987-04-01

      Longitudinal data involving 106 children and their parents were used to test preschool child-rearing implications of Carl Rogers's theory of creativity-fostering environments (Rogers, 1954). Indices were developed for each parent and for each mother-father combination that reflected the degree to which the parents' child-rearing practices and interactions with their preschool children matched the recommendations implicit in Rogers's description of a creativity-fostering environment. The three indices of Rogers-prescribed child-rearing practices each correlated positively (rs = .38 to .46) and significantly (all ps less than .001) with a composite index of creative potential in early adolescence, 7 to 11 years later. Rogers-prescribed preschool child-rearing practices also emerged as significant antecedents of adolescent creative potential in regression/path analyses that held constant the influence of sex, preschool intelligence, and preschool creative potential. Theoretical and methodological aspects of the study are discussed. PMID:3572740

    16. Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

      NASA Technical Reports Server (NTRS)

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

      1989-01-01

      Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F + H2 yields HF + H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces.

    17. Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

      NASA Technical Reports Server (NTRS)

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

      1988-01-01

      Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F+H2 yields HF+H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces.

    18. Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations.

      PubMed

      Su, Neil Qiang; Xu, Xin

      2016-05-10

      Recently, we have developed an integration approach for the calculations of ionization potentials (IPs) and electron affinities (EAs) of molecular systems at the level of second-order Møller-Plesset (MP2) (Su, N. Q.; Xu, X. J. Chem. Theory Comput. 11, 4677, 2015), where the full MP2 energy gradient with respect to the orbital occupation numbers was derived but only at integer occupations. The theory is completed here to cover the fractional occupation systems, such that Slater's transition state concept can be used to have accurate predictions of IPs and EAs. Antisymmetrized Goldstone diagrams have been employed for interpretations and better understanding of the derived equations, where two additional rules were introduced in the present work specifically for hole or particle lines with fractional occupation numbers.

    19. Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations.

      PubMed

      Su, Neil Qiang; Xu, Xin

      2016-05-10

      Recently, we have developed an integration approach for the calculations of ionization potentials (IPs) and electron affinities (EAs) of molecular systems at the level of second-order Møller-Plesset (MP2) (Su, N. Q.; Xu, X. J. Chem. Theory Comput. 11, 4677, 2015), where the full MP2 energy gradient with respect to the orbital occupation numbers was derived but only at integer occupations. The theory is completed here to cover the fractional occupation systems, such that Slater's transition state concept can be used to have accurate predictions of IPs and EAs. Antisymmetrized Goldstone diagrams have been employed for interpretations and better understanding of the derived equations, where two additional rules were introduced in the present work specifically for hole or particle lines with fractional occupation numbers. PMID:27010405

    20. Cold Atoms in Non-Abelian Gauge Potentials: From the Hofstadter Moth to Lattice Gauge Theory

      SciTech Connect

      Osterloh, K.; Baig, M.; Santos, L.; Zoller, P.; Lewenstein, M.

      2005-07-01

      We demonstrate how to create artificial external non-Abelian gauge potentials acting on cold atoms in optical lattices. The method employs atoms with k internal states, and laser assisted state sensitive tunneling, described by unitary kxk matrices. The single-particle dynamics in the case of intense U(2) vector potentials lead to a generalized Hofstadter butterfly spectrum which shows a complex mothlike structure. We discuss the possibility to realize non-Abelian interferometry (Aharonov-Bohm effect) and to study many-body dynamics of ultracold matter in external lattice gauge fields.

    1. Structures, energetics and vibrational spectra of (H2O)32 clusters: a journey from model potentials to correlated theory

      NASA Astrophysics Data System (ADS)

      Sahu, Nityananda; Khire, Subodh S.; Gadre, Shridhar R.

      2015-10-01

      Empirical model potentials are found to be very useful for generating most competitive minima of large water clusters, whereas correlated (e.g. second order-Møller-Plesset perturbation (MP2) theory or higher) calculations are necessary for predicting their accurate energetics and vibrational features. The present study reports the structures and energetics of (H2O)32 clusters at MP2 level using aug-cc-pvDZ basis set, starting with low-lying structures generated from model potentials. Such high-end and accurate calculations are made feasible by the cost-effective fragment-based molecular tailoring approach (MTA) in conjunction with the grafting procedure. The latter is found to yield electronic energies with a sub-millihartree accuracy with reference to their full calculation counterparts. The vibrational spectra of nine low-lying (H2O)32 isomers are obtained from the corresponding MTA-based Hessian matrix. All these low-lying isomers show almost similar spectral features, which are in fair agreement with the experiment. The experimental spectrum of (H2O)32 is thus better understood from the vibrational features of this set of very closely spaced isomers. The present case study of (H2O)32 clearly demonstrates the efficacy in obtaining accurate structures, energetics and spectra at correlated level of theory by combining model potential-based structures with fragmentation methods.

    2. The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory

      NASA Astrophysics Data System (ADS)

      Jin, Yifan; Bartlett, Rodney J.

      2016-07-01

      This manuscript presents the second, consistent density functional in the QTP (Quantum Theory Project) family, that is, the CAM-QTP(01). It is a new range-separated exchange-correlation functional in which the non-local exchange contribution is 100% at large separation. It follows the same basic principles of this family that the Kohn-Sham eigenvalues of the occupied orbitals approximately equal the vertical ionization energies, which is not fulfilled by most of the traditional density functional methods. This new CAM-QTP(01) functional significantly improves the accuracy of the vertical excitation energies especially for the Rydberg states in the test set. It also reproduces many other properties such as geometries, reaction barrier heights, and atomization energies.

    3. Some potential contributions of reinforcement and consumer-demand theory to reducing cocaine use.

      PubMed

      Higgins, S T

      1996-01-01

      Cocaine abuse remains a daunting United States public health problem. Recreational cocaine use is decreasing, but regular use indicative of dependence is stable or increasing. Treatment interventions are often characterized by high rates of early attrition and continued drug use and involve only a small proportion of cocaine users. Hence, more effective and expanded strategies for motivating individuals to forgo or reduce cocaine use are needed. This commentary has a two-part purpose: (a) to underscore the fundamental role of reinforcement in the genesis and maintenance of cocaine use and (b) to illustrate how that knowledge in combination with consumer-demand theory might be translated into effective strategies for reducing cocaine use.

    4. Intelligence and Complexity of the Averaged Evoked Potential: An Attentional Theory.

      ERIC Educational Resources Information Center

      Bates, Tim; And Others

      1995-01-01

      A study measuring average evoked potentials in 21 college students finds that intelligence test scores correlate significantly with the difference between string length in attended and nonattended conditions, a finding that suggests that previous inconsistencies in reporting string length-intelligence correlations may have resulted from confound…

    5. Rapidly calculated density functional theory (DFT) relaxed Iso-potential Phi Si Maps: Beta-cellobiose

      Technology Transfer Automated Retrieval System (TEKTRAN)

      New cellobiose Phi-H/Si-H maps are rapidly generated using a mixed basis set DFT method, found to achieve a high level of confidence while reducing computer resources dramatically. Relaxed iso-potential maps are made for different conformational states of cellobiose, showing how glycosidic bond dihe...

    6. Self-consistent field theory of collisions: Orbital equations with asymptotic sources and self-averaged potentials

      SciTech Connect

      Hahn, Y.K.

      2014-12-15

      The self-consistent field theory of collisions is formulated, incorporating the unique dynamics generated by the self-averaged potentials. The bound state Hartree–Fock approach is extended for the first time to scattering states, by properly resolving the principal difficulties of non-integrable continuum orbitals and imposing complex asymptotic conditions. The recently developed asymptotic source theory provides the natural theoretical basis, as the asymptotic conditions are completely transferred to the source terms and the new scattering function is made fullyintegrable. The scattering solutions can then be directly expressed in terms of bound state HF configurations, establishing the relationship between the bound and scattering state solutions. Alternatively, the integrable spin orbitals are generated by constructing the individual orbital equations that contain asymptotic sources and self-averaged potentials. However, the orbital energies are not determined by the equations, and a special channel energy fixing procedure is developed to secure the solutions. It is also shown that the variational construction of the orbital equations has intrinsic ambiguities that are generally associated with the self-consistent approach. On the other hand, when a small subset of open channels is included in the source term, the solutions are only partiallyintegrable, but the individual open channels can then be treated more simply by properly selecting the orbital energies. The configuration mixing and channel coupling are then necessary to complete the solution. The new theory improves the earlier continuum HF model. - Highlights: • First extension of HF to scattering states, with proper asymptotic conditions. • Orbital equations with asymptotic sources and integrable orbital solutions. • Construction of self-averaged potentials, and orbital energy fixing. • Channel coupling and configuration mixing, involving the new orbitals. • Critical evaluation of the

    7. Excited-state nuclear forces on adiabatic potential-energy surfaces by time-dependent density-functional theory

      NASA Astrophysics Data System (ADS)

      Haruyama, Jun; Suzuki, Takahiro; Hu, Chunping; Watanabe, Kazuyuki

      2012-01-01

      We present a simple and computationally efficient method to calculate excited-state nuclear forces on adiabatic potential-energy surfaces (APES) from linear-response time-dependent density-functional theory within a real-space framework. The Casida ansatz, which has been validated for computing first-order nonadiabatic couplings in previous studies, was applied to the calculation of the excited-state forces. Our method is validated by the consistency of results in the lower excited states, which reproduce well those obtained by the numerical derivative of each APES. We emphasize the usefulness of this technique by demonstrating the excited-state molecular-dynamics simulation.

    8. A Density Functional Theory Based Protocol to Compute the Redox Potential of Transition Metal Complex with the Correction of Pseudo-Counterion: General Theory and Applications.

      PubMed

      Matsui, Toru; Kitagawa, Yasutaka; Shigeta, Yasuteru; Okumura, Mitsutaka

      2013-07-01

      We propose an accurate scheme to evaluate the redox potential of a wide variety of transition metal complexes by adding a charge-dependent correction term for a counterion around the charged complexes, which is based on Generalized Born theory, to the solvation energy. The mean absolute error (MAE) toward experimental redox potentials of charged complexes is considerably reduced from 0.81 V (maximum error 1.22 V) to 0.22 V (maximum error 0.50 V). We found a remarkable exchange-correlation functional dependence on the results rather than the basis set ones. The combination of Wachters+f (for metal) and 6-31++G(d,p) (for other atoms) with the B3LYP functional gives the least MAE 0.15 V for the test complexes. This scheme is applicable to other solvents, and heavier transition metal complexes such as M1(CO)5(pycn) (M1 = Cr, Mo, W), M2(mnt)2 (M2 = Ni, Pd, Pt), and M3(bpy)3 (M3 = Fe, Ru, Os) with the same quality.

    9. Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory

      SciTech Connect

      Eich, F. G.; Hellgren, Maria

      2014-12-14

      We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state and exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative.

    10. Theory of Cooper-pair mass spectroscopy by the current-induced contact-potential difference

      SciTech Connect

      Mishonov, T.M. )

      1994-08-01

      The creation of contactless Cooper-pair mass spectroscopy based on the Bernoulli-Venturi effect in thin superconducting films is suggested. The preparation of layered metal-insulator-superconductor-type heterostructures and standard electronics are necessary for the realization of the method. Two electrodes are patterned from the metallic layer: a circle and concentric-ring electrode. The currents in the superconducting film are induced by a drive coil concentric to the electrodes. The Bernoulli potential of the charged Cooper-pair superfluid creates a measurable electric polarization of gate electrodes of this plane-capacitor device. The current-induced contact-potential difference is limited by the Ginzburg-Landau potential [minus][ital a][sub GL]([ital T])= 1/2[h bar][ital e][sup *][ital H][sub [ital c]2]([ital T])/[ital m][sup *][ital c]=[h bar][sup 2]/2[ital m][sup *][xi][sup 2]([ital T]). The additional charge of the polarized circular electrode has the same sign as the free charge carriers of the superconductor.

    11. Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space

      PubMed Central

      Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel

      2015-01-01

      The density-functional approach to quantum electrodynamics extends traditional density-functional theory and opens the possibility to describe electron–photon interactions in terms of effective Kohn–Sham potentials. In this work, we numerically construct the exact electron–photon Kohn–Sham potentials for a prototype system that consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. Although the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential that mark the breakdown of classical light–matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light; i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real space to take the quantum nature of the electromagnetic field fully into account. PMID:26627715

    12. Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space.

      PubMed

      Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel

      2015-12-15

      The density-functional approach to quantum electrodynamics extends traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we numerically construct the exact electron-photon Kohn-Sham potentials for a prototype system that consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. Although the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential that mark the breakdown of classical light-matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light; i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real space to take the quantum nature of the electromagnetic field fully into account. PMID:26627715

    13. Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space.

      PubMed

      Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel

      2015-12-15

      The density-functional approach to quantum electrodynamics extends traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we numerically construct the exact electron-photon Kohn-Sham potentials for a prototype system that consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. Although the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential that mark the breakdown of classical light-matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light; i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real space to take the quantum nature of the electromagnetic field fully into account.

    14. Theory of Bose-Einstein condensation and superfluidity of two-dimensional polaritons in an in-plane harmonic potential

      SciTech Connect

      Berman, Oleg L.; Lozovik, Yurii E.; Snoke, David W.

      2008-04-15

      Recent experiments have shown that it is possible to create an in-plane harmonic potential trap for a two-dimensional (2D) gas of exciton polaritons in a microcavity structure, and evidence has been reported of Bose-Einstein condensation of polaritons accumulated in this type of trap. We present here the theory of Bose-Einstein condensation (BEC) and superfluidity of the exciton polaritons in a harmonic potential trap. Along the way, we determine a general method for defining the superfluid fraction in a 2D trap, in terms of angular momentum representation. We show that in the continuum limit, as the trap becomes shallower, the superfluid fraction approaches the 2D Kosterlitz-Thouless limit, while the condensate fraction approaches zero, as expected.

    15. The kinetic tandem concept: theory and computer simulations of the potential barriers

      SciTech Connect

      Byers, J A; Post, R F

      1999-02-11

      The Kinetic Tandem fusion plasma confinement concept is a member of the class of open magnetic confinement systems whose magnetic topology is that of a tube of magnetic flux open at both ends. In open-ended systems the central problem is that of limiting the rate of plasma losses out the ends. In a conventional tandem mirror system end-plugging is accomplished by the generation of positive potential barriers within special short mirror cells located at each end of a long central confinement cell. The kinetic tandem concept accomplishes the same end result by employing dynamic effects, but without the necessity of special end cells. The field employed in the kinetic tandem is a simple axially symmetric solenoidal field whose intensity tapers to low values at the ends. Since the field line curvature is everywhere positive such a field is stabilizing for MHD interchange modes. Into each end are injected ion beams that are aimed nearly parallel to the field line direction. The ions from these beams then are radially compressed, stopped, and reflected back by magnetic mirror action in climbing up the magnetic gradient. In this way ion density peaks are formed between which the plasma is to be confined. As in the original tandem mirror concept, a localized ambipolar potential arises to maintain quasi-neutrality between the ions and the electrons. provided the plasma density in the plugs is higher than that of the plasma contained between them the ions of the central plasma will be confined between the plugs by the positive potential barriers represented by the plugs. The plasma electrons will at the same time be confined by the overall positive potential of the plasma with respect to the ends. In this report some analytical calculations of the formation of the plugs will be given. These calculations were then confirmed and extended by computer simulations, using the LLNL code ICEPIC. Within the assumptions made in the theoretical calculations and in the code

    16. Boson-boson effective nonrelativistic potential for higher-derivative electromagnetic theories in D dimensions

      SciTech Connect

      Accioly, Antonio; Dias, Marco

      2004-11-15

      The problem of computing the effective nonrelativistic potential U{sub D} for the interaction of charged-scalar bosons, within the context of D-dimensional electromagnetism with a cutoff, is reduced to quadratures. It is shown that U{sub 3} cannot bind a pair of identical charged-scalar bosons; nevertheless, numerical calculations indicate that boson-boson bound states do exist in the framework of three-dimensional higher-derivative electromagnetism augmented by a topological Chern-Simons term.

    17. Relativistic Green's Functions in Full-Potential Multiple-Scattering Theory

      NASA Astrophysics Data System (ADS)

      Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Stocks, G. Malcolm

      The Green's functions play a central role in MST based KKR method. Obtaining the Green's functions by solving the Dirac equation is appealing since it naturally incorporated the electron spin and the spin-orbit coupling effects. Here we implemented the full-potential relativistic KKR method using a technique called the sine and cosine matrices formalism. The charge density and the density of states of some pure element crystals have been calculated. Different expressions of the Green's functions have been investigated for numerical benefits.

    18. Determination of the quasi-saturated vapor pressure of supercritical gases in the adsorption potential theory application.

      PubMed

      Li, M; Gu, A Z

      2004-05-15

      Equilibrium data on supercritical N(2) and CH(4) adsorption on K02 activated carbon are presented in the temperature range 273-333 K and the pressure range 0-12 MPa. The adsorption potential theory was adopted to predict the adsorption equilibria of N(2) and CH(4) in the whole range utilizing a single experimental isotherm. The methods in literatures for calculating the quasi-saturated vapor pressure and the adsorbate density of supercritical gases have been investigated in detail. It is demonstrated that the predicting accuracy is considerably more sensitive to the quasi-saturated vapor pressure than to the adsorbate density. Moreover, for different adsorbates, the appropriate approach to the important quasi-saturated vapor pressure is various in the same experimental range. A new viewpoint, based on the relationship between the research temperature ranges and the critical temperatures of adsorbates, was proposed to determine the exact method for the quasi-saturated vapor pressure in the application of the adsorption potential theory.

    19. Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials

      NASA Astrophysics Data System (ADS)

      Verma, Prakash; Bartlett, Rodney J.

      2016-07-01

      Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.

    20. Three-loop hard-thermal-loop perturbation theory thermodynamics at finite temperature and finite baryonic and isospin chemical potential

      NASA Astrophysics Data System (ADS)

      Andersen, Jens O.; Haque, Najmul; Mustafa, Munshi G.; Strickland, Michael

      2016-03-01

      In a previous paper [N. Haque et al., J. High Energy Phys. 05 (2014) 27], we calculated the three-loop thermodynamic potential of QCD at finite temperature T and quark chemical potentials μq using the hard-thermal-loop perturbation theory (HTLpt) reorganization of finite temperature and density QCD. The result allows us to study the thermodynamics of QCD at finite temperature and finite baryon, strangeness, and isospin chemical potentials μB, μS, and μI. We calculate the pressure at nonzero μB and μI with μS=0 , and the energy density, the entropy density, the trace anomaly, and the speed of sound at nonzero μI with μB=μS=0 . The second- and fourth-order isospin susceptibilities are calculated at μB=μS=μI=0 . Our results can be directly compared to lattice QCD without Taylor expansions around μq=0 since QCD has no sign problem at μB=μS=0 and finite isospin chemical potential μI.

    1. Potential of hydrogen bond in water. Comparison of the theory with vibrational spectra and results of molecular dynamics simulations.

      PubMed

      Efimov, Yuri Ya; Naberukhin, Yuri I

      2011-02-01

      Potential of hydrogen bond is the function which relates its energy to geometrical parameters of hydrogen bridge: its length R(O…O) and angles between direction O…O and OH group [φ (H-O…O)] and/or lone pair of proton accepting oxygen atom [χ(-O…O)]. Previously we have suggested an approach to design such potentials based on the approximate numerical solution of a reverse problem of the spectrum band shape in the frames of the fluctuation theory of hydrogen bonding. In the given work this method is applied to construction of the two-parameter potentials that depend on parameters {R(O…O), φ (H-O…O} or {φ (H-O…O), χ (-O…O)}. Using them, the spectra of OH vibrations of HOD molecules in a liquid phase are calculated theoretically in good agreement with experiment in the temperature range up to 200 °C. Distributions of angles P(φ, T), P(χ, T), and energies P(E) are calculated also. The same distributions and spectra are independently calculated on the basis of the geometrical parameters of the hydrogen bridges obtained from molecular dynamics models of water. The shapes of the spectral contours and their temperature evolution calculated for computer models turned out to be similar to experimental ones only for the potential that includes the length of H-bond R(O…O).

    2. Potential flow theory and operation guide for the panel code PMARC

      NASA Technical Reports Server (NTRS)

      Ashby, Dale L.; Dudley, Michael R.; Iguchi, Steve K.; Browne, Lindsey; Katz, Joseph

      1991-01-01

      The theoretical basis for PMARC, a low-order potential-flow panel code for modeling complex three-dimensional geometries, is outlined. Several of the advanced features currently included in the code, such as internal flow modeling, a simple jet model, and a time-stepping wake model, are discussed in some detail. The code is written using adjustable size arrays so that it can be easily redimensioned for the size problem being solved and the computer hardware being used. An overview of the program input is presented, with a detailed description of the input available in the appendices. Finally, PMARC results for a generic wing/body configuration are compared with experimental data to demonstrate the accuracy of the code. The input file for this test case is given in the appendices.

    3. Kramers theory in the relaxation dynamics of a tilted asymmetric periodic potential.

      PubMed

      Monnai, Takaaki; Sugita, Ayumu; Nakamura, Katsuhiro

      2007-09-01

      We investigate the low-temperature relaxation dynamics toward a nonequilibrium steady state in a tilted asymmetric periodic potential based on the WKB analysis and the numerical diagonalization of the Fokker-Planck operator. Due to the tilting, the Fokker-Planck operator, and thus the Schrödinger operator associated with it, are non-Hermitian. Therefore, we evaluate the decay rate based on the WKB analysis both for real- and complex-valued eigenvalues. In the tilting range where the double-humped barrier exists, the decay rate is shown to obey a law which is a subtle nonequilibrium extension of the so-called Kramers escape rate. The decay rate for the single-humped barrier case is analyzed as well. The large tilting regime where the barriers no longer exist is also investigated.

    4. If I had a million neurons: Potential tests of cortico-hippocampal theories.

      PubMed

      Hasselmo, Michael E

      2015-01-01

      Considerable excitement surrounds new initiatives to develop techniques for simultaneous recording of large populations of neurons in cortical structures. This chapter focuses on the potential value of large-scale simultaneous recording for advancing research on current issues in the function of cortical circuits, including the interaction of the hippocampus with cortical and subcortical structures. The review describes specific research questions that could be answered using large-scale population recording, including questions about the circuit dynamics underlying coding of dimensions of space and time for episodic memory, the role of GABAergic and cholinergic innervation from the medial septum, the functional role of spatial representations coded by grid cells, boundary cells, head direction cells, and place cells, and the fact that many models require cells coding movement direction. PMID:26072231

    5. Potential Flow Theory and Operation Guide for the Panel Code PMARC. Version 14

      NASA Technical Reports Server (NTRS)

      Ashby, Dale L.

      1999-01-01

      The theoretical basis for PMARC, a low-order panel code for modeling complex three-dimensional bodies, in potential flow, is outlined. PMARC can be run on a wide variety of computer platforms, including desktop machines, workstations, and supercomputers. Execution times for PMARC vary tremendously depending on the computer resources used, but typically range from several minutes for simple or moderately complex cases to several hours for very large complex cases. Several of the advanced features currently included in the code, such as internal flow modeling, boundary layer analysis, and time-dependent flow analysis, including problems involving relative motion, are discussed in some detail. The code is written in Fortran77, using adjustable-size arrays so that it can be easily redimensioned to match problem requirements and computer hardware constraints. An overview of the program input is presented. A detailed description of the input parameters is provided in the appendices. PMARC results for several test cases are presented along with analytic or experimental data, where available. The input files for these test cases are given in the appendices. PMARC currently supports plotfile output formats for several commercially available graphics packages. The supported graphics packages are Plot3D, Tecplot, and PmarcViewer.

    6. UAV path planning using artificial potential field method updated by optimal control theory

      NASA Astrophysics Data System (ADS)

      Chen, Yong-bo; Luo, Guan-chen; Mei, Yue-song; Yu, Jian-qiao; Su, Xiao-long

      2016-04-01

      The unmanned aerial vehicle (UAV) path planning problem is an important assignment in the UAV mission planning. Based on the artificial potential field (APF) UAV path planning method, it is reconstructed into the constrained optimisation problem by introducing an additional control force. The constrained optimisation problem is translated into the unconstrained optimisation problem with the help of slack variables in this paper. The functional optimisation method is applied to reform this problem into an optimal control problem. The whole transformation process is deduced in detail, based on a discrete UAV dynamic model. Then, the path planning problem is solved with the help of the optimal control method. The path following process based on the six degrees of freedom simulation model of the quadrotor helicopters is introduced to verify the practicability of this method. Finally, the simulation results show that the improved method is more effective in planning path. In the planning space, the length of the calculated path is shorter and smoother than that using traditional APF method. In addition, the improved method can solve the dead point problem effectively.

    7. Extension of the quasistatic far-wing line shape theory to multicomponent anisotropic potentials

      NASA Technical Reports Server (NTRS)

      Ma, Q.; Tipping, R. H.

      1994-01-01

      The formalism developed previously for the calculation of the far-wing line shape function and the corresponding absorption coefficient using a single-component anisotropic interaction term and the binary collision and quasistatic approximations is generalized to multicomponent anisotropic potential functions. Explicit expressions are presented for several common cases, including the long-range dipole-dipole plus dipole-quadrupole interaction and a linear molecule interacting with a perturber atom. After determining the multicomponent functional representation for the interaction between the CO2 and Ar from previously published data, we calculate the theoretical line shape function and the corresponding absorption due to the nu(sub 3) band of CO2 in the frequency range 2400-2580 cm(exp -1) and compare our results with previous calculations carried out using a single-component anisotropic interaction, and with the results obtained assuming Lorentzian line shapes. The principal uncertainties in the present results, possible refinements of the theoretical formalism, and the applicability to other systems are discussed briefly.

    8. Solving quantum trajectories in Coulomb potential by quantum Hamilton-Jacobi theory

      NASA Astrophysics Data System (ADS)

      Yang, Ciann-Dong

      We show that the quantum central-force problems can be modeled and solved exactly by quantum Hamilton-Jacobi formulation, from which the quantum operators z, 2, and can be derived without using the quantization principle p ? (/i)?/?x. Quantum conservation laws expressed by the Poisson bracket show that the eigenvalues of these quantum operators are just equal to the constants of motion along the eigen-trajectories defined in a complex domain. The shell structure observed in bound systems, such as the hydrogen atom, is found to stem from the structure of the quantum potential, by which the quantum forces acting on the electron can be uniquely determined, the stability of atomic configuration can be justified, and the quantum trajectories of the electron can be obtained by integrating the related quantum Lagrange equations. On solving the quantum equations of motion, the solution of the Schrödinger equation serves as the first integration of the second-order quantum Lagrange equations. The stable equilibrium points of the derived first-order nonlinear quantum dynamics are shown to be identical to the positions with maximum probability predicted by standard quantum mechanics. The internal mechanism of how the quantum dynamics evolve continuously to classical dynamics and of how the quantum conservation laws transit continuously to the classical conservation laws as n ? ? are analyzed in detail. The construction of the quantum scattering trajectory by searching for an unbound solution for the Schrödinger equation is investigated.

    9. A modern literature review of carbon monoxide poisoning theories, therapies, and potential targets for therapy advancement.

      PubMed

      Roderique, Joseph D; Josef, Christopher S; Feldman, Michael J; Spiess, Bruce D

      2015-08-01

      The first descriptions of carbon monoxide (CO) and its toxic nature appeared in the literature over 100 years ago in separate publications by Drs. Douglas and Haldane. Both men ascribed the deleterious effects of this newly discovered gas to its strong interaction with hemoglobin. Since then the adverse sequelae of CO poisoning has been almost universally attributed to hypoxic injury secondary to CO occupation of oxygen binding sites on hemoglobin. Despite a mounting body of literature suggesting other mechanisms of injury, this pathophysiology and its associated oxygen centric therapies persists. This review attempts to elucidate the remarkably complex nature of CO as a gasotransmitter. While CO's affinity for hemoglobin remains undisputed, new research suggests that its role in nitric oxide release, reactive oxygen species formation, and its direct action on ion channels is much more significant. In the course of understanding the multifaceted character of this simple molecule it becomes apparent that current oxygen based therapies meant to displace CO from hemoglobin may be insufficient and possibly harmful. Approaching CO as a complex gasotransmitter will help guide understanding of the complex and poorly understood sequelae and illuminate potentials for new treatment modalities.

    10. Depletion potentials in highly size-asymmetric binary hard-sphere mixtures: Comparison of simulation results with theory

      NASA Astrophysics Data System (ADS)

      Ashton, Douglas J.; Wilding, Nigel B.; Roth, Roland; Evans, Robert

      2011-12-01

      We report a detailed study, using state-of-the-art simulation and theoretical methods, of the effective (depletion) potential between a pair of big hard spheres immersed in a reservoir of much smaller hard spheres, the size disparity being measured by the ratio of diameters q≡σs/σb. Small particles are treated grand canonically, their influence being parameterized in terms of their packing fraction in the reservoir ηsr. Two Monte Carlo simulation schemes—the geometrical cluster algorithm, and staged particle insertion—are deployed to obtain accurate depletion potentials for a number of combinations of q⩽0.1 and ηsr. After applying corrections for simulation finite-size effects, the depletion potentials are compared with the prediction of new density functional theory (DFT) calculations based on the insertion trick using the Rosenfeld functional and several subsequent modifications. While agreement between the DFT and simulation is generally good, significant discrepancies are evident at the largest reservoir packing fraction accessible to our simulation methods, namely, ηsr=0.35. These discrepancies are, however, small compared to those between simulation and the much poorer predictions of the Derjaguin approximation at this ηsr. The recently proposed morphometric approximation performs better than Derjaguin but is somewhat poorer than DFT for the size ratios and small-sphere packing fractions that we consider. The effective potentials from simulation, DFT, and the morphometric approximation were used to compute the second virial coefficient B2 as a function of ηsr. Comparison of the results enables an assessment of the extent to which DFT can be expected to correctly predict the propensity toward fluid-fluid phase separation in additive binary hard-sphere mixtures with q⩽0.1. In all, the new simulation results provide a fully quantitative benchmark for assessing the relative accuracy of theoretical approaches for calculating depletion potentials

    11. A comparison between index of entropy and catastrophe theory methods for mapping groundwater potential in an arid region.

      PubMed

      Al-Abadi, Alaa M; Shahid, Shamsuddin

      2015-09-01

      In this study, index of entropy and catastrophe theory methods were used for demarcating groundwater potential in an arid region using weighted linear combination techniques in geographical information system (GIS) environment. A case study from Badra area in the eastern part of central of Iraq was analyzed and discussed. Six factors believed to have influence on groundwater occurrence namely elevation, slope, aquifer transmissivity and storativity, soil, and distance to fault were prepared as raster thematic layers to facility integration into GIS environment. The factors were chosen based on the availability of data and local conditions of the study area. Both techniques were used for computing weights and assigning ranks vital for applying weighted linear combination approach. The results of application of both modes indicated that the most influential groundwater occurrence factors were slope and elevation. The other factors have relatively smaller values of weights implying that these factors have a minor role in groundwater occurrence conditions. The groundwater potential index (GPI) values for both models were classified using natural break classification scheme into five categories: very low, low, moderate, high, and very high. For validation of generated GPI, the relative operating characteristic (ROC) curves were used. According to the obtained area under the curve, the catastrophe model with 78 % prediction accuracy was found to perform better than entropy model with 77 % prediction accuracy. The overall results indicated that both models have good capability for predicting groundwater potential zones.

    12. THE ROLE OF CROSS-SHOCK POTENTIAL ON PICKUP ION SHOCK ACCELERATION IN THE FRAMEWORK OF FOCUSED TRANSPORT THEORY

      SciTech Connect

      Zuo, Pingbing; Zhang, Ming; Rassoul, Hamid K.

      2013-10-20

      The focused transport theory is appropriate to describe the injection and acceleration of low-energy particles at shocks as an extension of diffusive shock acceleration (DSA). In this investigation, we aim to characterize the role of cross-shock potential (CSP) originated in the charge separation across the shock ramp on pickup ion (PUI) acceleration at various types of shocks with a focused transport model. The simulation results of energy spectrum and spatial density distribution for the cases with and without CSP added in the model are compared. With sufficient acceleration time, the focused transport acceleration finally falls into the DSA regime with the power-law spectral index equal to the solution of the DSA theory. The CSP can affect the shape of the spectrum segment at lower energies, but it does not change the spectral index of the final power-law spectrum at high energies. It is found that the CSP controls the injection efficiency which is the fraction of PUIs reaching the DSA regime. A stronger CSP jump results in a dramatically improved injection efficiency. Our simulation results also show that the injection efficiency of PUIs is mass-dependent, which is lower for species with a higher mass. In addition, the CSP is able to enhance the particle reflection upstream to produce a stronger intensity spike at the shock front. We conclude that the CSP is a non-negligible factor that affects the dynamics of PUIs at shocks.

    13. Promoting HIV Vaccine Research in African American Communities: Does the Theory of Reasoned Action Explain Potential Outcomes of Involvement?

      PubMed

      Frew, Paula M; Archibald, Matthew; Martinez, Nina; del Rio, Carlos; Mulligan, Mark J

      2007-01-01

      The HIV/AIDS pandemic continues to challenge the African American community with disproportionate rates of infection, particularly among young women ages 25 to 34 years. Development of a preventive HIV vaccine may bring a substantial turning point in this health crisis. Engagement of the African American community is necessary to improve awareness of the effort and favorably influence attitudes and referent norms. The Theory of Reasoned Action (TRA) may be a useful framework for exploration of community engagement outcomes including future attendance, community mobilization, and study participation. Within the context of HIV vaccine outreach, we conducted a cross-sectional survey in early 2007 with 175 African-American adults (>/= 18 years). Confirmatory factor analysis and structural equation modeling were performed and the findings support the potential of the model in understanding behavioral intentions toward HIV vaccine research.

    14. Potential and flux field landscape theory. II. Non-equilibrium thermodynamics of spatially inhomogeneous stochastic dynamical systems

      SciTech Connect

      Wu, Wei; Wang, Jin

      2014-09-14

      We have established a general non-equilibrium thermodynamic formalism consistently applicable to both spatially homogeneous and, more importantly, spatially inhomogeneous systems, governed by the Langevin and Fokker-Planck stochastic dynamics with multiple state transition mechanisms, using the potential-flux landscape framework as a bridge connecting stochastic dynamics with non-equilibrium thermodynamics. A set of non-equilibrium thermodynamic equations, quantifying the relations of the non-equilibrium entropy, entropy flow, entropy production, and other thermodynamic quantities, together with their specific expressions, is constructed from a set of dynamical decomposition equations associated with the potential-flux landscape framework. The flux velocity plays a pivotal role on both the dynamic and thermodynamic levels. On the dynamic level, it represents a dynamic force breaking detailed balance, entailing the dynamical decomposition equations. On the thermodynamic level, it represents a thermodynamic force generating entropy production, manifested in the non-equilibrium thermodynamic equations. The Ornstein-Uhlenbeck process and more specific examples, the spatial stochastic neuronal model, in particular, are studied to test and illustrate the general theory. This theoretical framework is particularly suitable to study the non-equilibrium (thermo)dynamics of spatially inhomogeneous systems abundant in nature. This paper is the second of a series.

    15. Potential and flux field landscape theory. II. Non-equilibrium thermodynamics of spatially inhomogeneous stochastic dynamical systems

      NASA Astrophysics Data System (ADS)

      Wu, Wei; Wang, Jin

      2014-09-01

      We have established a general non-equilibrium thermodynamic formalism consistently applicable to both spatially homogeneous and, more importantly, spatially inhomogeneous systems, governed by the Langevin and Fokker-Planck stochastic dynamics with multiple state transition mechanisms, using the potential-flux landscape framework as a bridge connecting stochastic dynamics with non-equilibrium thermodynamics. A set of non-equilibrium thermodynamic equations, quantifying the relations of the non-equilibrium entropy, entropy flow, entropy production, and other thermodynamic quantities, together with their specific expressions, is constructed from a set of dynamical decomposition equations associated with the potential-flux landscape framework. The flux velocity plays a pivotal role on both the dynamic and thermodynamic levels. On the dynamic level, it represents a dynamic force breaking detailed balance, entailing the dynamical decomposition equations. On the thermodynamic level, it represents a thermodynamic force generating entropy production, manifested in the non-equilibrium thermodynamic equations. The Ornstein-Uhlenbeck process and more specific examples, the spatial stochastic neuronal model, in particular, are studied to test and illustrate the general theory. This theoretical framework is particularly suitable to study the non-equilibrium (thermo)dynamics of spatially inhomogeneous systems abundant in nature. This paper is the second of a series.

    16. Accurate and Efficient Calculation of van der Waals Interactions Within Density Functional Theory by Local Atomic Potential Approach

      SciTech Connect

      Sun, Y. Y.; Kim, Y. H.; Lee, K.; Zhang, S. B.

      2008-01-01

      Density functional theory (DFT) in the commonly used local density or generalized gradient approximation fails to describe van der Waals (vdW) interactions that are vital to organic, biological, and other molecular systems. Here, we propose a simple, efficient, yet accurate local atomic potential (LAP) approach, named DFT+LAP, for including vdW interactions in the framework of DFT. The LAPs for H, C, N, and O are generated by fitting the DFT+LAP potential energy curves of small molecule dimers to those obtained from coupled cluster calculations with single, double, and perturbatively treated triple excitations, CCSD(T). Excellent transferability of the LAPs is demonstrated by remarkable agreement with the JSCH-2005 benchmark database [P. Jurecka et al. Phys. Chem. Chem. Phys. 8, 1985 (2006)], which provides the interaction energies of CCSD(T) quality for 165 vdW and hydrogen-bonded complexes. For over 100 vdW dominant complexes in this database, our DFT+LAP calculations give a mean absolute deviation from the benchmark results less than 0.5 kcal/mol. The DFT+LAP approach involves no extra computational cost other than standard DFT calculations and no modification of existing DFT codes, which enables straightforward quantum simulations, such as ab initio molecular dynamics, on biomolecular systems, as well as on other organic systems.

    17. Gravitational Collapse in Husain space-time for Brans-Dicke Gravity Theory with Power-law Potential.

      NASA Astrophysics Data System (ADS)

      Rudra, Prabir

      2016-07-01

      The motive of this work is to study gravitational collapse in Husain space-time in Brans-Dicke gravity theory. Among many scalar-tensor theories of gravity, Brans-Dicke is the simplest and the impact of it can be regulated by two parameters associated with it, namely, the Brans-Dicke parameter, ω, and the potential-scalar field dependency parameter 'n' respectively. V. Husain's work on exact solution for null fluid collapse in 1996 has influenced many authors to follow his way to find the end-state of the homogeneous/inhomogeneous dust cloud. Vaidya's metric is used all over to follow the nature of future outgoing radial null geodesics. Detecting whether the central singularity is naked or wrapped by an event horizon, by the existence of future directed radial null geodesic emitted in past from the singularity is the basic objective. To point out the existence of positive trajectory tangent solution, both particular parametric cases(through tabular forms) and wide range contouring process have been applied. Precisely, perfect fluid's equation of state satisfies a wide range of phenomena : from dust to exotic fluid like dark energy. We have used the equation of state parameter 'k' to determine the end state of collapse in different cosmological era. Our main target is to check low ω (more deviations from Einstein gravity-more Brans Dicke effect) and negative 'k' zones. This particularly throws light on the nature of the end-state of collapse in accelerated expansion in Brans Dicke gravity. It is seen that for positive values of EoS parameter 'k', the collapse results in a black hole, whereas for negative values of 'k', naked singularity is the only outcome. It is also to be noted that "low ω" leads to the possibility of getting more naked singularities even for a non-accelerating universe.

    18. Electronic structure, molecular electrostatic potentials, vibrational spectra in substituted calix[n]arenes (n = 4, 5) from density functional theory.

      PubMed

      Khedkar, Jayshree K; Pinjari, Rahul V; Gejji, Shridhar P

      2011-09-29

      Electronic structure, molecular electrostatic potential, and vibrational frequencies of para-substituted calix[n]arene CX[n]-R (n = 4, 5; R = H, NH(2), t-Bu, CH(2)Cl, SO(3)H, NO(2)) and their thia analogs (S-CX[n]-R; with R = H and t-Bu) in which sulfur bridges two aromatic rings of CX[n] have been derived from the density functional theory. A rotation around CH(2) groups connecting the phenol rings engenders four, namely, cone, partial cone, 1,2-alternate, and 1,3-alternate CX[n]-R conformers. Of these, the cone conformer comprising of large number of O1-H1···O1' interactions turns out to be of lowest energy. Normal vibration analysis reveal the O1-H1 stretching frequency of unsubstituted CX[n] shifts to higher wavenumber (blue shift) on substitution of electron-withdrawing (NO(2) or SO(3)H) groups, while electron-donating substituents (NH(2), t-Bu) engender a shift of O1-H1 vibration in the opposite direction (red shift). The direction of frequency shifts have been analyzed using natural bond orbital analysis and molecular electrostatic potential (MESP) topography. Furthermore, calculated (1)H NMR chemical shift (δ(H)) in modified CX[n] hosts follow the order: H1 > H3/H5 > H7(a) > H7(b). The δ(H) values in CX[4] are in consonant with the observed (1)H NMR spectra.

    19. Optical potential obtained from relativistic-mean-field theory-based microscopic nucleon-nucleon interaction: applied to cluster radioactive decays

      NASA Astrophysics Data System (ADS)

      Singh, BirBikram; Bhuyan, M.; Patra, S. K.; Gupta, Raj K.

      2012-02-01

      A microscopic nucleon-nucleon (NN) interaction is derived from the popular relativistic-mean-field (RMF) theory Lagrangian and used to obtain the optical potential by folding it with the RMF densities of cluster and daughter nuclei. The NN-interaction is remarkably related to the inbuilt fundamental parameters of RMF theory, and the results of the application of the so obtained optical potential, made to exotic cluster radioactive decays and α+α scattering, are found comparable to that for the well-known, phenomenological M3Y effective NN-interaction. The RMF-based NN-interaction can also be used to calculate a number of other nuclear observables.

    20. Using grounded theory methodology to conceptualize the mother-infant communication dynamic: potential application to compliance with infant feeding recommendations.

      PubMed

      Waller, Jennifer; Bower, Katherine M; Spence, Marsha; Kavanagh, Katherine F

      2015-10-01

      Excessive, rapid weight gain in early infancy has been linked to risk of later overweight and obesity. Inappropriate infant feeding practices associated with this rapid weight gain are currently of great interest. Understanding the origin of these practices may increase the effectiveness of interventions. Low-income populations in the Southeastern United States are at increased risk for development of inappropriate infant feeding practices, secondary to the relatively low rates of breastfeeding reported from this region. The objective was to use grounded theory methodology (GTM) to explore interactions between mothers and infants that may influence development of feeding practices, and to do so among low-income, primiparous, Southeastern United States mothers. Analysis of 15 in-depth phone interviews resulted in development of a theoretical model in which Mother-Infant Communication Dynamic emerged as the central concept. The central concept suggests a communication pattern developed over the first year of life, based on a positive feedback loop, which is harmonious and results in the maternal perception of mother and infant now speaking the same language. Importantly, though harmonious, this dynamic may result from inaccurate maternal interpretation of infant cues and behaviours, subsequently leading to inappropriate infant feeding practices. Future research should test this theoretical model using direct observation of mother-infant communication, to increase the understanding of maternal interpretation of infant cues. Subsequently, interventions targeting accurate maternal interpretation of and response to infant cues, and impact on rate of infant weight gain could be tested. If effective, health care providers could potentially use these concepts to attenuate excess rapid infant weight gain.

    1. Paired box gene 2 is associated with estrogen receptor α in ovarian serous tumors: Potential theory basis for targeted therapy

      PubMed Central

      Wang, Min; Ma, Haifen

      2016-01-01

      It has been suggested that Paired box gene (PAX)2 is activated by estradiol via estrogen receptor (ER)α in breast and endometrial cancer. The expression of PAX2 was restricted to ovarian serous tumors and only one case was positive in borderline mucinous tumor in our previous study. In the present study, immunohistochemistry was performed to assess the expression of ERα in 58 cases of ovarian serous tumors, including 30 serous cystadenomas, 16 borderline serous cystadenomas, 12 serous carcinomas and 67 cases of ovarian mucinous tumors, including 29 mucinous cystadenoma, 23 borderline mucinous cystadenoma and 15 mucinous carcinoma, which were the same specimens with detection of PAX2 expression. The results demonstrated that ERα was expressed in 10% (3/30) of serous cystadenomas, 62.5% (10/16) borderline serous cystadenomas and 66.7% (8/12) serous carcinomas. The expression of ERα in borderline serous cystadenomas and serous carcinomas were significantly higher compared with that in serous cystadenomas (P<0.01). ERα was detected in 3.4% (1/29) mucinous cystadenoma, 26.1% (6/23) borderline mucinous cystadenoma and only 6.7% (1/15) mucinous carcinoma. Furthermore, a scatter plot of the expression of PAX2 and ERα revealed a linear correlation between them in ovarian serous tumors (P<0.0001). With few positive results, no correlation was determined in ovarian mucinous tumors. It was demonstrated that PAX2 is associated with ERα in ovarian serous tumors, and this may become a potential theory basis for targeted therapy for ovarian serous tumors. Further research is required to determine how PAX2 and ERα work together, and the role of targeted therapy in ovarian serous tumors. PMID:27446571

    2. Predicting Reaction Mechanisms and Potentials in Acid and Base from Self-Consistent Quantum Theory: H(ads) and OH(ads) Deposition on the Pt(111) Electrode.

      PubMed

      Zhao, Meng; Anderson, Alfred B

      2016-02-18

      It has been shown recently that when reactants and products are well modeled within a comprehensive self-consistent theory for the electrochemical interface, accurate predictions are possible for reversible potentials, Urev, in acid electrolyte for reactions such as reduction of H(+)(aq) to form under potential deposited H(ads) and oxidation of an OH bond of H2O(ads) to deposit OH(ads). Predictions are based on calculated Gibbs energies for the reactant and product being equal at the reversible potential, which is the potential at the crossing point for reaction and product Gibbs energies, plotted as functions of electrode potential. In this Letter, it is demonstrated that the same capability holds for these reactions in basic electrolyte. This demonstration opens up the opportunity for predictions of reversible potentials and mechanisms for other electrocatalytic reactions in base.

    3. Slags in a Large Variation Range of Oxygen Potential Based on the Ion and Molecule Coexistence Theory

      NASA Astrophysics Data System (ADS)

      Yang, Xue-Min; Li, Jin-Yan; Zhang, Meng; Chai, Guo-Min; Zhang, Jian

      2014-12-01

      A thermodynamic model for predicting sulfide capacity of CaO-FeO-Fe2O3-Al2O3-P2O5 slags in a large variation range of oxygen potential corresponding to mass percentage of FetO from 1.88 to 55.50 pct, i.e., IMCT- model, has been developed by coupling with the deduced desulfurization mechanism of the slags based on the ion and molecule coexistence theory (IMCT). The developed IMCT- model has been verified through comparing the determined sulfide capacity after Ban-ya et al.[20] with the calculated by the developed IMCT- model and the calculated by the reported sulfide capacity models such as the KTH model. Mass percentage of FetO as 6.75 pct corresponding to the mass action concentration of FetO as 0.0637 or oxygen partial as 2.27 × 10-6 Pa is the criterion for distinguishing reducing and oxidizing zones for the slags. Sulfide capacity of the slags in reducing zone is controlled by reaction ability of CaO regardless of slag oxidization ability. However, sulfide capacity of the slags in oxidizing zone shows an obvious increase tendency with the increasing of slag oxidization ability. Sulfide capacity of the slags in reducing zone keeps almost constant with variation of the simplified complex basicity (pct CaO)/((pct Al2O3) + (pct P2O5)), or optical basicity, or the mass action concentration ratios of N FeO/ N CaO, , , and . Sulfide capacity of the slags in oxidizing zone shows an obvious increase with the increasing of the simplified complex basicity (pct CaO)/((pct Al2O3) + (pct P2O5)) or optical basicity, or the aforementioned mass action concentration ratios. Thus, the aforementioned mass action concentration ratios and the corresponding mass percentage ratios of various iron oxides to basic oxide CaO are recommended to represent the comprehensive effect of various iron oxides and basic oxide CaO on sulfide capacity of the slags.

    4. Energy-averaged electron-ion momentum transport cross section in the Born Approximation and Debye-Hückel potential: Comparison with the cut-off theory

      NASA Astrophysics Data System (ADS)

      Zaghloul, Mofreh R.; Bourham, Mohamed A.; Doster, J. Michael

      2000-02-01

      An exact analytical expression for the energy-averaged electron-ion momentum transport cross section in the Born approximation and Debye-Hückel exponentially screened potential has been derived and compared with the formulae given by other authors. A quantitative comparison between cut-off theory and quantum mechanical perturbation theory has been presented. Based on results from the Born approximation and Spitzer's formula, a new approximate formula for the quantum Coulomb logarithm has been derived and shown to be more accurate than previous expressions.

    5. Energy-averaged electron-ion momentum transport cross section in the Born approximation and Debye-Hückel potential: Comparison with the cut-off theory

      NASA Astrophysics Data System (ADS)

      Zaghloul, Mofreh R.; Bourham, Mohamed A.; Doster, J. Michael

      2000-04-01

      An exact analytical expression for the energy-averaged electron-ion momentum transport cross section in the Born approximation and Debye-Hückel exponentially screened potential has been derived and compared with the formulae given by other authors. A quantitative comparison between cut-off theory and quantum mechanical perturbation theory has been presented. Based on results from the Born approximation and Spitzer's formula, a new approximate formula for the quantum Coulomb logarithm has been derived and shown to be more accurate than previous expressions.

    6. Muon sites in Ce(Ru,Rh)2Al10 investigated by using Density Functional Theory from the view point of electronic potential

      NASA Astrophysics Data System (ADS)

      Adam, N.; Suprayoga, E.; Adiperdana, B.; Guo, H.; Tanida, H.; Mohd-Tajudin, S. S.; Kobayashi, R.; Sera, M.; Nishioka, T.; Matsumura, M.; Sulaiman, S.; Mohamed-Ibrahim, M. I.; Watanabe, I.

      2014-12-01

      Numerical investigations on muon sites in Ce-based Kondo semiconductors, Ce(Ru,Rh)2Al10 were carried out by using the Density Functional Theory. From the view point of simple electrostatic potential calculations, we found all the previously reported muon sites, suggested by different groups (Kambe S et al. 2010 J. Phys. Soc. Jpn. 79 053708 and Khalyavin D D et al., 2010 Phys. Rev. B 82 100405(R)), can be possibly chosen as muon stopping sites. We also investigated the changes in the potential of the Rh-doped case. We discovered that the electronic potential around the nearest Ru atom to the substituted Rh atom is affected and the potential becomes asymmetric around the nearest Ru ion. Although big changes in hyperfine fields at muon sites have been reported (Guo H et al. 2013 Phys. Rev. B 88 115206), the muon positions estimated from the potential calculations do not change much.

    7. Identifying Potentially Biased Test Items: A Comparison of the Mantel-Haenszel Statistic and Several Item Response Theory Methods.

      ERIC Educational Resources Information Center

      Hambleton, Ronald K.; And Others

      Four item bias methods were studied. The methods compared include the Mantel-Haenszel statistic, the plot method, the route mean squared difference method, and the total area method; the latter two methods are based on item response theory. The test consisted of item responses of 451 male and 486 female ninth graders to 75 test items on the 1985…

    8. Developing the Therapeutic Potential of Embodied Cognition and Metaphors in Nature-Based Therapy: Lessons from Theory to Practice

      ERIC Educational Resources Information Center

      Corazon, Sus S.; Schilhab, Theresa S. S.; Stigsdotter, Ulrika K.

      2011-01-01

      This paper theoretically examines the interplay between cognition and bodily involvement in relation to nature-based therapy and proposes implications for practice. With support from theory within embodied cognition and neuroscientific studies, it is argued that explicit learning is actively supported by bodily involvement with the environment.…

    9. Scattering of slow electrons by polar molecules: Application of effective-range potential theory to HC1

      SciTech Connect

      Vanroose, Wim; McCurdy, C.W.; Rescigno, T.N.

      2003-06-19

      We present a non-empirical potential model for studying threshold vibrational excitation of polar molecules by electron impact. This work builds on the zero-range potential virtual state model of Gauyacq and Herzenberg (J.P. Gauyacq and A. Herzenberg, Phys. Rev. A 25, 2959 (1982)), using known analytic properties of the S-matrix for a dipole potential to predict the analytic continuation of the negative ion potential curve into the continuum. We derive an equation that determines the nuclear dynamics which can be solved without the need for an expansion in target vibrational states. The model is applied to e{sup -} - HCl and is found to capture the essential features of the observed excitation cross sections, including both the threshold peaks as well as oscillatory structures at energies above threshold.

    10. A self-consistent two-dimensional resistive fluid theory of field-aligned potential structures including charge separation and magnetic and velocity shear

      NASA Technical Reports Server (NTRS)

      Hesse, Michael; Birn, Joachim; Schindler, Karl

      1990-01-01

      A self-consistent two-fluid theory that includes the magnetic field and shear patterns is developed to model stationary electrostatic structures with field-aligned potential drops. Shear flow is also included in the theory since this seems to be a prominent feature of the structures of interest. In addition, Ohmic dissipation, a Hall term, and pressure gradients in a generalized Ohm's law, modified for cases without quasi-neutrality, are included. In the analytic theory, the electrostatic force is balanced by field-aligned pressure gradients (i.e., thermal effects in the direction of the magnetic field) and by pressure gradients and magnetic stresses in the perpendicular direction. Within this theory, simple examples of applications are presented to demonstrate the kind of solutions resulting from the model. The results show how the effects of charge separation and shear in the magnetic field and the velocity can be combined to form self-consistent structures such as are found to exist above the aurora, suggested also in association with solar flares.

    11. Next-to-next-to-leading order gravitational spin-squared potential via the effective field theory for spinning objects in the post-Newtonian scheme

      SciTech Connect

      Levi, Michele; Steinhoff, Jan E-mail: jan.steinhoff@aei.mpg.de

      2016-01-01

      The next-to-next-to-leading order spin-squared interaction potential for generic compact binaries is derived for the first time via the effective field theory for gravitating spinning objects in the post-Newtonian scheme. The spin-squared sector is an intricate one, as it requires the consideration of the point particle action beyond minimal coupling, and mainly involves the spin-squared worldline couplings, which are quite complex, compared to the worldline couplings from the minimal coupling part of the action. This sector also involves the linear in spin couplings, as we go up in the nonlinearity of the interaction, and in the loop order. Hence, there is an excessive increase in the number of Feynman diagrams, of which more are higher loop ones. We provide all the Feynman diagrams and their values. The beneficial ''nonrelativistic gravitational'' fields are employed in the computation. This spin-squared correction, which enters at the fourth post-Newtonian order for rapidly rotating compact objects, completes the conservative sector up to the fourth post-Newtonian accuracy. The robustness of the effective field theory for gravitating spinning objects is shown here once again, as demonstrated in a recent series of papers by the authors, which obtained all spin dependent sectors, required up to the fourth post-Newtonian accuracy. The effective field theory of spinning objects allows to directly obtain the equations of motion, and the Hamiltonians, and these will be derived for the potential obtained here in a forthcoming paper.

    12. Next-to-next-to-leading order gravitational spin-squared potential via the effective field theory for spinning objects in the post-Newtonian scheme

      NASA Astrophysics Data System (ADS)

      Levi, Michele; Steinhoff, Jan

      2016-01-01

      The next-to-next-to-leading order spin-squared interaction potential for generic compact binaries is derived for the first time via the effective field theory for gravitating spinning objects in the post-Newtonian scheme. The spin-squared sector is an intricate one, as it requires the consideration of the point particle action beyond minimal coupling, and mainly involves the spin-squared worldline couplings, which are quite complex, compared to the worldline couplings from the minimal coupling part of the action. This sector also involves the linear in spin couplings, as we go up in the nonlinearity of the interaction, and in the loop order. Hence, there is an excessive increase in the number of Feynman diagrams, of which more are higher loop ones. We provide all the Feynman diagrams and their values. The beneficial ``nonrelativistic gravitational'' fields are employed in the computation. This spin-squared correction, which enters at the fourth post-Newtonian order for rapidly rotating compact objects, completes the conservative sector up to the fourth post-Newtonian accuracy. The robustness of the effective field theory for gravitating spinning objects is shown here once again, as demonstrated in a recent series of papers by the authors, which obtained all spin dependent sectors, required up to the fourth post-Newtonian accuracy. The effective field theory of spinning objects allows to directly obtain the equations of motion, and the Hamiltonians, and these will be derived for the potential obtained here in a forthcoming paper.

    13. Membrane Potential and Calcium Dynamics in Beta Cells from Mouse Pancreas Tissue Slices: Theory, Experimentation, and Analysis.

      PubMed

      Dolenšek, Jurij; Špelič, Denis; Klemen, Maša Skelin; Žalik, Borut; Gosak, Marko; Rupnik, Marjan Slak; Stožer, Andraž

      2015-10-28

      Beta cells in the pancreatic islets of Langerhans are precise biological sensors for glucose and play a central role in balancing the organism between catabolic and anabolic needs. A hallmark of the beta cell response to glucose are oscillatory changes of membrane potential that are tightly coupled with oscillatory changes in intracellular calcium concentration which, in turn, elicit oscillations of insulin secretion. Both membrane potential and calcium changes spread from one beta cell to the other in a wave-like manner. In order to assess the properties of the abovementioned responses to physiological and pathological stimuli, the main challenge remains how to effectively measure membrane potential and calcium changes at the same time with high spatial and temporal resolution, and also in as many cells as possible. To date, the most wide-spread approach has employed the electrophysiological patch-clamp method to monitor membrane potential changes. Inherently, this technique has many advantages, such as a direct contact with the cell and a high temporal resolution. However, it allows one to assess information from a single cell only. In some instances, this technique has been used in conjunction with CCD camera-based imaging, offering the opportunity to simultaneously monitor membrane potential and calcium changes, but not in the same cells and not with a reliable cellular or subcellular spatial resolution. Recently, a novel family of highly-sensitive membrane potential reporter dyes in combination with high temporal and spatial confocal calcium imaging allows for simultaneously detecting membrane potential and calcium changes in many cells at a time. Since the signals yielded from both types of reporter dyes are inherently noisy, we have developed complex methods of data denoising that permit for visualization and pixel-wise analysis of signals. Combining the experimental approach of high-resolution imaging with the advanced analysis of noisy data enables novel

    14. Membrane Potential and Calcium Dynamics in Beta Cells from Mouse Pancreas Tissue Slices: Theory, Experimentation, and Analysis

      PubMed Central

      Dolenšek, Jurij; Špelič, Denis; Skelin Klemen, Maša; Žalik, Borut; Gosak, Marko; Slak Rupnik, Marjan; Stožer, Andraž

      2015-01-01

      Beta cells in the pancreatic islets of Langerhans are precise biological sensors for glucose and play a central role in balancing the organism between catabolic and anabolic needs. A hallmark of the beta cell response to glucose are oscillatory changes of membrane potential that are tightly coupled with oscillatory changes in intracellular calcium concentration which, in turn, elicit oscillations of insulin secretion. Both membrane potential and calcium changes spread from one beta cell to the other in a wave-like manner. In order to assess the properties of the abovementioned responses to physiological and pathological stimuli, the main challenge remains how to effectively measure membrane potential and calcium changes at the same time with high spatial and temporal resolution, and also in as many cells as possible. To date, the most wide-spread approach has employed the electrophysiological patch-clamp method to monitor membrane potential changes. Inherently, this technique has many advantages, such as a direct contact with the cell and a high temporal resolution. However, it allows one to assess information from a single cell only. In some instances, this technique has been used in conjunction with CCD camera-based imaging, offering the opportunity to simultaneously monitor membrane potential and calcium changes, but not in the same cells and not with a reliable cellular or subcellular spatial resolution. Recently, a novel family of highly-sensitive membrane potential reporter dyes in combination with high temporal and spatial confocal calcium imaging allows for simultaneously detecting membrane potential and calcium changes in many cells at a time. Since the signals yielded from both types of reporter dyes are inherently noisy, we have developed complex methods of data denoising that permit for visualization and pixel-wise analysis of signals. Combining the experimental approach of high-resolution imaging with the advanced analysis of noisy data enables novel

    15. Aligning HIV/AIDS communication with the oral tradition of Africans: a theory-based content analysis of songs' potential in prevention efforts.

      PubMed

      Bekalu, Mesfin Awoke; Eggermont, Steven

      2015-01-01

      Despite a growing recognition of songs as a useful HIV/AIDS campaign strategy, little research has investigated their potential and/or actual impact. In this study, through a theory-based content analysis, we have assessed the prevention domains covered and the health-relevant constructs promoted by 23 AIDS songs widely used to aid prevention efforts in Ethiopia. To identify the health-relevant constructs and reveal their potential to facilitate or inhibit positive changes, the Extended Parallel Process Model (EPPM) has been used. The findings revealed that the songs cover most of the prevention domains that constitute the current agenda of behavior change communication in Sub-Saharan Africa. However, although all the EPPM variables have been found in almost every song, there were significantly more efficacy messages than threat messages. This suggests that although the songs may lead to positive changes in HIV/AIDS-related outcomes among audiences who have already perceived the threat posed by HIV/AIDS, they are less likely to motivate and thereby generate responses from audiences who have less or no threat perceptions. It is argued that given their potential as a culturally appropriate strategy in Sub-Saharan Africa where oral channels of communication play significant roles, songs could be harnessed for better outcomes through a theory-based design.

    16. Methemoglobinemia hemotoxicity of some antimalarial 8-aminoquinoline analogues and their hydroxylated derivatives: density functional theory computation of ionization potentials

      Technology Transfer Automated Retrieval System (TEKTRAN)

      The administration of primaquine (PQ), an essential drug for treatment and radical cure of malaria, can lead to methemoglobin formation and life-threatening hemolysis for glucose-6-phosphate dehydrogenase deficient patients. The ionization potential (IP, a quantitative measure of the ability to lose...

    17. Toward Understanding the Potential of Games for Learning: Learning Theory, Game Design Characteristics, and Situating Video Games in Classrooms

      ERIC Educational Resources Information Center

      Turkay, Selen; Hoffman, Daniel; Kinzer, Charles K.; Chantes, Pantiphar; Vicari, Christopher

      2014-01-01

      Researchers have argued that an effort should be made to raise teachers' and parents' awareness of the potentially positive educational benefits of playing video games (e.g., see Baek, 2008). One part of this effort should be to increase understanding of how video games can be situated within teachers' existing goals and knowledge…

    18. Methanol clusters (CH3OH)n: putative global minimum-energy structures from model potentials and dispersion-corrected density functional theory.

      PubMed

      Kazachenko, Sergey; Bulusu, Satya; Thakkar, Ajit J

      2013-06-14

      Putative global minima are reported for methanol clusters (CH3OH)n with n ≤ 15. The predictions are based on global optimization of three intermolecular potential energy models followed by local optimization and single-point energy calculations using two variants of dispersion-corrected density functional theory. Recurring structural motifs include folded and/or twisted rings, folded rings with a short branch, and stacked rings. Many of the larger structures are stabilized by weak C-H···O bonds.

    19. Self-consistent many-electron theory of electron work functions and surface potential characteristics for selected metals

      NASA Technical Reports Server (NTRS)

      Smith, J. R.

      1969-01-01

      Electron work functions, surface potentials, and electron number density distributions and electric fields in the surface region of 26 metals were calculated from first principles within the free electron model. Calculation proceeded from an expression of the total energy as a functional of the electron number density, including exchange and correlation energies, as well as a first inhomogeneity term. The self-consistent solution was obtained via a variational procedure. Surface barriers were due principally to many-body effects; dipole barriers were small only for some alkali metals, becoming quite large for the transition metals. Surface energies were inadequately described by this model, which neglects atomistic effects. Reasonable results were obtained for electron work functions and surface potential characteristics, maximum electron densities varying by a factor of over 60.

    20. A Multiple Scattering Theory Approach to Solving the Time-Dependent Schrödinger Equation with an Asymmetric Rectangular Potential

      NASA Astrophysics Data System (ADS)

      Los, Victor F.; Los, Nicholas V.

      2016-04-01

      The exact expressions for an energy-dependent Green function (resolvent), space-time propagator and time-dependent solution for the wave function Ψ(r, t) of a particle moving in the presence of an asymmetric rectangular well/barrier potential are obtained. It is done by applying to this problem the multiple scattering theory (MST), which is different from previous such approaches by using the localized at the potential jumps effective potentials responsible for transmission through and reflection from the considered rectangular potential. This approach (alternative to the path-integral one) enables considering these processes from a particle (rather than a wave) point of view. The solution for the wave function describes these quantum phenomena as a function of time and is related to the fundamental issues (such as measuring time) of quantum mechanics. It is presented in terms of integrals of elementary functions and is a sum of the forward- and backward-moving components of the wave packet. The relative contribution of these components and their interference as well as of the potential asymmetry to the probability density |Ψ(x, t)|2 and particle dwell time is considered and numerically visualized for narrow and broad energy (momentum) distributions of the initial Gaussian wave packet. It is shown that in the case of a broad initial wave packet, the quantum mechanical counterintuitive effect of the influence of the backward-moving components on the considered quantities becomes significant.

    1. Application of Dempster-Shafer theory, spatial analysis and remote sensing for groundwater potentiality and nitrate pollution analysis in the semi-arid region of Khuzestan, Iran.

      PubMed

      Rahmati, Omid; Melesse, Assefa M

      2016-10-15

      Effective management and sustainable development of groundwater resources of arid and semi-arid environments require monitoring of groundwater quality and quantity. The aim of this paper is to develop a reasonable methodological framework for producing the suitability map for drinking water through the geographic information system, remote sensing and field surveys of the Andimeshk-Dezful, Khozestan province, Iran as a semi-arid region. This study investigated the delineation of groundwater potential zone based on Dempster-Shafer (DS) theory of evidence and evaluate its applicability for groundwater potentiality mapping. The study also analyzed the spatial distribution of groundwater nitrate concentration; and produced the suitability map for drinking water. The study has been carried out with the following steps: i) creation of maps of groundwater conditioning factors; ii) assessment of groundwater occurrence characteristics; iii) creation of groundwater potentiality map (GPM) and model validation; iv) collection and chemical analysis of water samples; v) assessment of groundwater nitrate pollution; and vi) creation of groundwater potentiality and quality map. The performance of the DS was also evaluated using the receiver operating characteristic (ROC) curve method and pumping test data to ensure its generalization ability, which eventually, the GPM showed 87.76% accuracy. The detailed analysis of groundwater potentiality and quality revealed that the 'non acceptable' areas covers an area of about 1479km(2) (60%). The study will provide significant information for groundwater management and exploitation in areas where groundwater is a major source of water and its exploration is critical to support drinking water need.

    2. Methemoglobinemia Hemotoxicity of Some Antimalarial 8-Aminoquinoline Analogues and Their Hydroxylated Derivatives: Density Functional Theory Computation of Ionization Potentials.

      PubMed

      Ding, Yuanqing; Liu, Haining; Tekwani, Babu L; Nanayakkara, N P Dhammika; Khan, Ikhlas A; Walker, Larry A; Doerksen, Robert J

      2016-07-18

      The administration of primaquine (PQ), an essential drug for the treatment and radical cure of malaria, can lead to methemoglobin formation and life-threatening hemolysis for glucose-6-phosphate dehydrogenase deficient patients. The ionization potential (IP, a quantitative measure of the ability to lose an electron) of the metabolites generated by antimalarial 8-aminoquinoline (8-AQ) drugs like PQ has been believed to be correlated in part to this methemoglobinemia hemotoxicity: the lower the IP of an 8-AQ derivative, the higher the concentration of methemoglobin generated. In this work, demethoxylated primaquine (AQ02) was employed as a model, by intensive computation at the B3LYP-SCRF(PCM)/6-311++G**//B3LYP/6-31G** level in water, to study the effects of hydroxylation at various positions on the ionization potential. Compared to the parent AQ02, the IPs of AQ02's metabolites hydroxylated at N1', C5, and C7 were lower by 61, 30, and 19 kJ/mol, respectively, while differences in the IP relative to PQ were small for hydroxylation at all other positions. The C6 position, at which the IP of the hydroxylated metabolite was greater than that of AQ02, by 2 kJ/mol, was found to be unique. Several literature and proposed 8-AQ analogues were studied to evaluate substituent effects on their potential to generate methemoglobin, with the finding that hydroxylations at N1' and C5 contribute the most to the potential hemotoxicity of PQ-based antimalarials, whereas hydroxylation at C7 has little effect. Phenoxylation at C5 in PQ-based 8-AQs can block the hydroxylation at C5 and reduce the potential for methemoglobin generation, while -CF3 and chlorines attached to the phenolic ring can further reduce the risk. The H-shift at N1' during the cationization of hydroxylated metabolites of 8-AQs sharply decreased their IPs, but this effect can be significantly reduced by the introduction of an electron-withdrawing group to the quinoline core. The results and this approach may be

    3. The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study

      NASA Astrophysics Data System (ADS)

      Poli, E.; Elliott, J. D.; Ratcliff, L. E.; Andrinopoulos, L.; Dziedzic, J.; Hine, N. D. M.; Mostofi, A. A.; Skylaris, C.-K.; Haynes, P. D.; Teobaldi, G.

      2016-02-01

      We report a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs), namely single-walled (SW) aluminosilicate (AlSi), SW aluminogermanate (AlGe), SW methylated aluminosilicate (AlSi-Me), and double-walled (DW) AlGe NTs. Simulations with three different semi-local and dispersion-corrected DFT-functionals reveal that the NT wall-polarization can be increased by nearly a factor of four going from SW-AlSi-Me to DW-AlGe. Absolute vacuum alignment of the NT electronic bands and comparison with those of rutile and anatase TiO2 suggest that the NTs may exhibit marked propensity to both photo-reduction and hole-scavenging. Characterization of the NTs’ band-separation and optical properties reveal the occurrence of (near-)UV inside-outside charge-transfer excitations, which may be effective for electron-hole separation and enhanced photocatalytic activity. Finally, the effects of the NTs’ wall-polarization on the absolute alignment of electron and hole acceptor states of interacting water (H2O) molecules are quantified and discussed.

    4. Evaluation of potential reaction mechanisms leading to the formation of coniferyl alcohol a-linkages in lignin: a density functional theory study

      SciTech Connect

      Watts, Heath D.; Mohamed, Mohamed Naseer Ali; Kubicki, James D.

      2011-01-01

      Five potential reaction mechanisms, each leading to the formation of an α-O-4-linked coniferyl alcohol dimer, and one scheme leading to the formation of a recently proposed free-radical coniferyl alcohol trimer were assessed using density functional theory (DFT) calculations. These potential reaction mechanisms were evaluated using both the calculated Gibbs free energies, to predict the spontaneity of the constituent reactions, and the electron-density mapped Fukui function, to determine the most reactive sites of each intermediate species. The results indicate that each reaction in one of the six mechanisms is thermodynamically favorable to those in the other mechanisms; what is more, the Fukui function for each free radical intermediate corroborates with the thermochemical results for this mechanism. This mechanism proceeds via the formation of two distinct free-radical intermediates, which then react to produce the four α-O-4 stereoisomers.

    5. Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches.

      PubMed

      Isegawa, Miho; Neese, Frank; Pantazis, Dimitrios A

      2016-05-10

      The calculation of redox potentials involves large energetic terms arising from gas phase ionization energies, thermodynamic contributions, and solvation energies of the reduced and oxidized species. In this work we study the performance of a wide range of wave function and density functional theory methods for the prediction of ionization energies and aqueous one-electron oxidation potentials of a set of 19 organic molecules. Emphasis is placed on evaluating methods that employ the computationally efficient local pair natural orbital (LPNO) approach, as well as several implementations of coupled cluster theory and explicitly correlated F12 methods. The electronic energies are combined with implicit solvation models for the solvation energies. With the exception of MP2 and its variants, which suffer from enormous errors arising at least partially from the poor Hartree-Fock reference, ionization energies can be systematically predicted with average errors below 0.1 eV for most of the correlated wave function based methods studies here, provided basis set extrapolation is performed. LPNO methods are the most efficient way to achieve this type of accuracy. DFT methods show in general larger errors and suffer from inconsistent behavior. The only exception is the M06-2X functional which is found to be competitive with the best LPNO-based approaches for ionization energies. Importantly, the limiting factor for the calculation of accurate redox potentials is the solvation energy. The errors in the predicted solvation energies by all continuum solvation models tested in this work dominate the final computed reduction potential, resulting in average errors typically in excess of 0.3 V and hence obscuring the gains that arise from choosing a more accurate electronic structure method.

    6. Modelling potential photovoltaic absorbers Cu3MCh4(M = V, Nb, Ta; Ch = S, Se, Te) using density functional theory.

      PubMed

      Kehoe, Aoife B; Scanlon, David O; Watson, Graeme W

      2016-05-01

      The geometric and electronic properties of a series of potential photovoltaic materials, the sulvanite structured Cu3MCh4(M = V, Nb, Ta; Ch = S, Se, Te), have been computationally examined using both PBEsol+U and HSE06 methods to assess the materials' suitability for solar cell application and to compare the predictions of the two theoretical approaches. The lattice parameters, electronic density of states, and band gaps of the compounds have been calculated to ascertain the experimental agreement obtained by each method and to determine if any of the systems have an optical band gap appropriate for photovoltaic absorber materials. The PBEsol+U results are shown to achieve better agreement with experiment than HSE06 in terms of both lattice constants and band gaps, demonstrating that higher level theoretical methods do not automatically result in a greater level of accuracy than their computationally less expensive counterparts. The PBEsol+U calculated optical band gaps of five materials suggest potential suitability as photovoltaic absorbers, with values of 1.72 eV, 1.49 eV, 1.19 eV, 1.46 eV, and 1.69 eV for Cu3VS4, Cu3VSe4, Cu3VTe4, Cu3NbTe4, and Cu3TaTe4, respectively, although it should be noted that all fundamental band gaps are indirect in nature, which could lower the open-circuit voltage and hence the efficiency of prospective devices.

    7. Numerical Implementation of a Multiple-ISV Thermodynamically-Based Work Potential Theory for Modeling Progressive Damage and Failure in Fiber-Reinforced Laminates

      NASA Technical Reports Server (NTRS)

      Pineda, Evan J.; Waas, Anthony M.

      2011-01-01

      A thermodynamically-based work potential theory for modeling progressive damage and failure in fiber-reinforced laminates is presented. The current, multiple-internal state variable (ISV) formulation, enhanced Schapery theory (EST), utilizes separate ISVs for modeling the effects of damage and failure. Damage is considered to be the effect of any structural changes in a material that manifest as pre-peak non-linearity in the stress versus strain response. Conversely, failure is taken to be the effect of the evolution of any mechanisms that results in post-peak strain softening. It is assumed that matrix microdamage is the dominant damage mechanism in continuous fiber-reinforced polymer matrix laminates, and its evolution is controlled with a single ISV. Three additional ISVs are introduced to account for failure due to mode I transverse cracking, mode II transverse cracking, and mode I axial failure. Typically, failure evolution (i.e., post-peak strain softening) results in pathologically mesh dependent solutions within a finite element method (FEM) setting. Therefore, consistent character element lengths are introduced into the formulation of the evolution of the three failure ISVs. Using the stationarity of the total work potential with respect to each ISV, a set of thermodynamically consistent evolution equations for the ISVs is derived. The theory is implemented into commercial FEM software. Objectivity of total energy dissipated during the failure process, with regards to refinements in the FEM mesh, is demonstrated. The model is also verified against experimental results from two laminated, T800/3900-2 panels containing a central notch and different fiber-orientation stacking sequences. Global load versus displacement, global load versus local strain gage data, and macroscopic failure paths obtained from the models are compared to the experiments.

    8. A Thermodynamically-Based Mesh Objective Work Potential Theory for Predicting Intralaminar Progressive Damage and Failure in Fiber-Reinforced Laminates

      NASA Technical Reports Server (NTRS)

      Pineda, Evan J.; Waas, Anthony M.

      2012-01-01

      A thermodynamically-based work potential theory for modeling progressive damage and failure in fiber-reinforced laminates is presented. The current, multiple-internal state variable (ISV) formulation, enhanced Schapery theory (EST), utilizes separate ISVs for modeling the effects of damage and failure. Damage is considered to be the effect of any structural changes in a material that manifest as pre-peak non-linearity in the stress versus strain response. Conversely, failure is taken to be the effect of the evolution of any mechanisms that results in post-peak strain softening. It is assumed that matrix microdamage is the dominant damage mechanism in continuous fiber-reinforced polymer matrix laminates, and its evolution is controlled with a single ISV. Three additional ISVs are introduced to account for failure due to mode I transverse cracking, mode II transverse cracking, and mode I axial failure. Typically, failure evolution (i.e., post-peak strain softening) results in pathologically mesh dependent solutions within a finite element method (FEM) setting. Therefore, consistent character element lengths are introduced into the formulation of the evolution of the three failure ISVs. Using the stationarity of the total work potential with respect to each ISV, a set of thermodynamically consistent evolution equations for the ISVs is derived. The theory is implemented into commercial FEM software. Objectivity of total energy dissipated during the failure process, with regards to refinements in the FEM mesh, is demonstrated. The model is also verified against experimental results from two laminated, T800/3900-2 panels containing a central notch and different fiber-orientation stacking sequences. Global load versus displacement, global load versus local strain gage data, and macroscopic failure paths obtained from the models are compared to the experiments.

    9. Density functional theory calculations of the redox potentials of actinide(VI)/actinide(V) couple in water.

      PubMed

      Steele, Helen M; Guillaumont, Dominique; Moisy, Philippe

      2013-05-30

      The measured redox potential of an actinide at an electrode surface involves the transfer of a single electron from the electrode surface on to the actinide center. Before electron transfer takes place, the complexing ligands and molecules of solvation need to become structurally arranged such that the electron transfer is at its most favorable. Following the electron transfer, there is further rearrangement to obtain the minimum energy structure for the reduced state. As such, there are three parts to the total energy cycle required to take the complex from its ground state oxidized form to its ground state reduced form. The first part of the energy comes from the structural rearrangement and solvation energies of the actinide species before the electron transfer or charge transfer process; the second part, the energy of the electron transfer; the third part, the energy required to reorganize the ligands and molecules of solvation around the reduced species. The time resolution of electrochemical techniques such as cyclic voltammetry is inadequate to determine to what extent bond and solvation rearrangement occurs before or after electron transfer; only for a couple to be classed as reversible is it fast in terms of the experimental time. Consequently, the partitioning of the energy theoretically is of importance to obtain good experimental agreement. Here we investigate the magnitude of the instantaneous charge transfer through calculating the fast one electron reduction energies of AnO2(H2O)n(2+), where An = U, Np, and Pu, for n = 4-6, in solution without inclusion of the structural optimization energy of the reduced form. These calculations have been performed using a number of DFT functionals, including the recently developed functionals of Zhao and Truhlar. The results obtained for calculated electron affinities in the aqueous phase for the AnO2(H2O)5(2+/+) couples are within 0.04 V of accepted experimental redox potentials, nearly an order of magnitude

    10. Dynamical theory of scattering, exact unidirectional invisibility, and truncated {\\mathfrak{z}}\\,{{\\rm{e}}}^{-2{{\\rm{i}}{k}}_{0}x} potential

      NASA Astrophysics Data System (ADS)

      Mostafazadeh, Ali

      2016-11-01

      The dynamical formulation of time-independent scattering theory that is developed in (2014 Ann. Phys., NY 341 70–85) offers simple formulas for the reflection and transmission amplitudes of finite-range potentials in terms of the solution of an initial-value differential equation. We prove a theorem that simplifies the application of this result and use it to give a complete characterization of the invisible configurations of the truncated {z} {{{e}}}-2{{{i}{k}}0x} potential to a closed interval, [0,L], with k 0 being a positive integer multiple of π /L. This reveals a large class of exact unidirectionally and bidirectionally invisible configurations of this potential. The former arise for particular values of {z} that are given by certain zeros of Bessel functions. The latter occur when the wavenumber k is an integer multiple of π /L but not of k 0. We discuss the optical realizations of these configurations and explore spectral singularities of this potential.

    11. Space-Pseudo-Time Method: Application to the One-Dimensional Coulomb Potential and Density Funtional Theory

      NASA Astrophysics Data System (ADS)

      Weatherford, Charles; Gebremedhin, Daniel

      2016-03-01

      A new and efficient way of evolving a solution to an ordinary differential equation is presented. A finite element method is used where we expand in a convenient local basis set of functions that enforce both function and first derivative continuity across the boundaries of each element. We also implement an adaptive step size choice for each element that is based on a Taylor series expansion. The method is applied to solve for the eigenpairs of the one-dimensional soft-coulomb potential and the hard-coulomb limit is studied. The method is then used to calculate a numerical solution of the Kohn-Sham differential equation within the local density approximation is presented and is applied to the helium atom. Supported by the National Nuclear Security Agency, the Nuclear Regulatory Commission, and the Defense Threat Reduction Agency.

    12. Derived stimulus relations, semantic priming, and event-related potentials: testing a behavioral theory of semantic networks.

      PubMed

      Barnes-Holmes, Dermot; Staunton, Carmel; Whelan, Robert; Barnes-Holmes, Yvonne; Commins, Sean; Walsh, Derek; Stewart, Ian; Smeets, Paul M; Dymond, Simon

      2005-11-01

      Derived equivalence relations, it has been argued, provide a behavioral model of semantic or symbolic meaning in natural language, and thus equivalence relations should possess properties that are typically associated with semantic relations. The present study sought to test this basic postulate using semantic priming. Across three experiments, participants were trained and tested in two 4-member equivalence relations using word-like nonsense words. Participants also were exposed to a single- or two-word lexical decision task, and both direct (Experiment 1) and mediated (Experiments 2 and 3) priming effects for reaction times and event-related potentials were observed within but not across equivalence relations. The findings support the argument that derived equivalence relations provides a useful preliminary model of semantic relations.

    13. Dissociated multi-unit activity and local field potentials: a theory inspired analysis of a motor decision task.

      PubMed

      Mattia, Maurizio; Ferraina, Stefano; Del Giudice, Paolo

      2010-09-01

      Local field potentials (LFP) and multi-unit activity (MUA) recorded in vivo are known to convey different information about the underlying neural activity. Here we extend and support the idea that single-electrode LFP-MUA task-related modulations can shed light on the involved large-scale, multi-modular neural dynamics. We first illustrate a theoretical scheme and associated simulation evidence, proposing that in a multi-modular neural architecture local and distributed dynamic properties can be extracted from the local spiking activity of one pool of neurons in the network. From this new perspective, the spectral features of the field potentials reflect the time structure of the ongoing fluctuations of the probed local neuronal pool on a wide frequency range. We then report results obtained recording from the dorsal premotor (PMd) cortex of monkeys performing a countermanding task, in which a reaching movement is performed, unless a visual stop signal is presented. We find that the LFP and MUA spectral components on a wide frequency band (3-2000 Hz) are very differently modulated in time for successful reaching, successful and wrong stop trials, suggesting an interplay of local and distributed components of the underlying neural activity in different periods of the trials and for different behavioural outcomes. Besides, the MUA spectral power is shown to possess a time-dependent structure, which we suggest could help in understanding the successive involvement of different local neuronal populations. Finally, we compare signals recorded from PMd and dorso-lateral prefrontal (PFCd) cortex in the same experiment, and speculate that the comparative time-dependent spectral analysis of LFP and MUA can help reveal patterns of functional connectivity in the brain.

    14. Modelling potential photovoltaic absorbers Cu3MCh4(M = V, Nb, Ta; Ch = S, Se, Te) using density functional theory.

      PubMed

      Kehoe, Aoife B; Scanlon, David O; Watson, Graeme W

      2016-05-01

      The geometric and electronic properties of a series of potential photovoltaic materials, the sulvanite structured Cu3MCh4(M = V, Nb, Ta; Ch = S, Se, Te), have been computationally examined using both PBEsol+U and HSE06 methods to assess the materials' suitability for solar cell application and to compare the predictions of the two theoretical approaches. The lattice parameters, electronic density of states, and band gaps of the compounds have been calculated to ascertain the experimental agreement obtained by each method and to determine if any of the systems have an optical band gap appropriate for photovoltaic absorber materials. The PBEsol+U results are shown to achieve better agreement with experiment than HSE06 in terms of both lattice constants and band gaps, demonstrating that higher level theoretical methods do not automatically result in a greater level of accuracy than their computationally less expensive counterparts. The PBEsol+U calculated optical band gaps of five materials suggest potential suitability as photovoltaic absorbers, with values of 1.72 eV, 1.49 eV, 1.19 eV, 1.46 eV, and 1.69 eV for Cu3VS4, Cu3VSe4, Cu3VTe4, Cu3NbTe4, and Cu3TaTe4, respectively, although it should be noted that all fundamental band gaps are indirect in nature, which could lower the open-circuit voltage and hence the efficiency of prospective devices. PMID:27033972

    15. Electron wavepacket dynamics in highly quasi-degenerate coupled electronic states: A theory for chemistry where the notion of adiabatic potential energy surface loses the sense

      NASA Astrophysics Data System (ADS)

      Yonehara, Takehiro; Takatsuka, Kazuo

      2012-12-01

      We develop a theory and the method of its application for chemical dynamics in systems, in which the adiabatic potential energy hyper-surfaces (PES) are densely quasi-degenerate to each other in a wide range of molecular geometry. Such adiabatic electronic states tend to couple each other through strong nonadiabatic interactions. Technically, therefore, it is often extremely hard to accurately single out the individual PES in those systems. Moreover, due to the mutual nonadiabatic couplings that may spread wide in space and due to the energy-time uncertainty relation, the notion of the isolated and well-defined potential energy surface should lose the sense. On the other hand, such dense electronic states should offer a very interesting molecular field in which chemical reactions to proceed in characteristic manners. However, to treat these systems, the standard theoretical framework of chemical reaction dynamics, which starts from the Born-Oppenheimer approximation and ends up with quantum nuclear wavepacket dynamics, is not very useful. We here explore this problem with our developed nonadiabatic electron wavepacket theory, which we call the phase-space averaging and natural branching (PSANB) method [T. Yonehara and K. Takatsuka, J. Chem. Phys. 129, 134109 (2008)], 10.1063/1.2987302, or branching-path representation, in which the packets are propagated in time along the non-Born-Oppenheimer branching paths. In this paper, after outlining the basic theory, we examine using a one-dimensional model how well the PSANB method works with such densely quasi-degenerate nonadiabatic systems. To do so, we compare the performance of PSANB with the full quantum mechanical results and those given by the fewest switches surface hopping (FSSH) method, which is known to be one of the most reliable and flexible methods to date. It turns out that the PSANB electron wavepacket approach actually yields very good results with far fewer initial sampling paths. Then we apply the

    16. Electron wavepacket dynamics in highly quasi-degenerate coupled electronic states: a theory for chemistry where the notion of adiabatic potential energy surface loses the sense.

      PubMed

      Yonehara, Takehiro; Takatsuka, Kazuo

      2012-12-14

      We develop a theory and the method of its application for chemical dynamics in systems, in which the adiabatic potential energy hyper-surfaces (PES) are densely quasi-degenerate to each other in a wide range of molecular geometry. Such adiabatic electronic states tend to couple each other through strong nonadiabatic interactions. Technically, therefore, it is often extremely hard to accurately single out the individual PES in those systems. Moreover, due to the mutual nonadiabatic couplings that may spread wide in space and due to the energy-time uncertainty relation, the notion of the isolated and well-defined potential energy surface should lose the sense. On the other hand, such dense electronic states should offer a very interesting molecular field in which chemical reactions to proceed in characteristic manners. However, to treat these systems, the standard theoretical framework of chemical reaction dynamics, which starts from the Born-Oppenheimer approximation and ends up with quantum nuclear wavepacket dynamics, is not very useful. We here explore this problem with our developed nonadiabatic electron wavepacket theory, which we call the phase-space averaging and natural branching (PSANB) method [T. Yonehara and K. Takatsuka, J. Chem. Phys. 129, 134109 (2008)], or branching-path representation, in which the packets are propagated in time along the non-Born-Oppenheimer branching paths. In this paper, after outlining the basic theory, we examine using a one-dimensional model how well the PSANB method works with such densely quasi-degenerate nonadiabatic systems. To do so, we compare the performance of PSANB with the full quantum mechanical results and those given by the fewest switches surface hopping (FSSH) method, which is known to be one of the most reliable and flexible methods to date. It turns out that the PSANB electron wavepacket approach actually yields very good results with far fewer initial sampling paths. Then we apply the electron wavepacket

    17. Application of Dempster-Shafer theory, spatial analysis and remote sensing for groundwater potentiality and nitrate pollution analysis in the semi-arid region of Khuzestan, Iran.

      PubMed

      Rahmati, Omid; Melesse, Assefa M

      2016-10-15

      Effective management and sustainable development of groundwater resources of arid and semi-arid environments require monitoring of groundwater quality and quantity. The aim of this paper is to develop a reasonable methodological framework for producing the suitability map for drinking water through the geographic information system, remote sensing and field surveys of the Andimeshk-Dezful, Khozestan province, Iran as a semi-arid region. This study investigated the delineation of groundwater potential zone based on Dempster-Shafer (DS) theory of evidence and evaluate its applicability for groundwater potentiality mapping. The study also analyzed the spatial distribution of groundwater nitrate concentration; and produced the suitability map for drinking water. The study has been carried out with the following steps: i) creation of maps of groundwater conditioning factors; ii) assessment of groundwater occurrence characteristics; iii) creation of groundwater potentiality map (GPM) and model validation; iv) collection and chemical analysis of water samples; v) assessment of groundwater nitrate pollution; and vi) creation of groundwater potentiality and quality map. The performance of the DS was also evaluated using the receiver operating characteristic (ROC) curve method and pumping test data to ensure its generalization ability, which eventually, the GPM showed 87.76% accuracy. The detailed analysis of groundwater potentiality and quality revealed that the 'non acceptable' areas covers an area of about 1479km(2) (60%). The study will provide significant information for groundwater management and exploitation in areas where groundwater is a major source of water and its exploration is critical to support drinking water need. PMID:27358196

    18. Comparison of the Effective Fragment Potential Method with Symmetry-Adapted Perturbation Theory in the Calculation of Intermolecular Energies for Ionic Liquids.

      PubMed

      Tan, Samuel Y S; Izgorodina, Ekaterina I

      2016-06-14

      The effective fragment potential (EFP) method that decomposes the interaction energy as a sum of the five fundamental forces-electrostatic, exchange-repulsion, polarization, dispersion, and charge transfer-was applied to a large test set of ionic liquid ion pairs and compared against the state-of-the-art method, Symmetry-Adapted Perturbation Theory (SAPT). The ion pairs include imidazolium and pyrrolidinium cations combined with anions that are routinely used in the field of ionic liquids. The aug-cc-pVDZ, aug-cc-pVTZ, and 6-311++G(d,p) basis sets were used for EFP, while SAPT2+3/aug-cc-pVDZ provided the benchmark energies. Differences between the two methods were found to be large, and strongly dependent on the anion type. For the aug-cc-pVTZ basis set, which produced the least errors, average relative errors were between 2.3% and 18.4% for pyrrolidinium ion pairs and between 2.1% and 27.7% for imidazolium ion pairs for each individual energetic component (excluding charge transfer), as well as the total interaction energy. Charge transfer gave the largest relative errors: 56% and 63% on average for pyrrolidinium- and imidazolium-based ion pairs, respectively. Scaling of the EFP components against SAPT2+3 showed improvement for polarization (induction) and dispersion terms, thus indicating potential for the development of cost-effective alternatives for intermolecular induction and dispersion potentials for ionic liquids.

    19. Short Lesson Plan Associated with Increased Acceptance of Evolutionary Theory and Potential Change in Three Alternate Conceptions of Macroevolution in Undergraduate Students

      PubMed Central

      Abraham, Joel K.; Perez, Kathryn E.; Downey, Nicholas; Herron, Jon C.; Meir, Eli

      2012-01-01

      Undergraduates commonly harbor alternate conceptions about evolutionary biology; these alternate conceptions often persist, even after intensive instruction, and may influence acceptance of evolution. We interviewed undergraduates to explore their alternate conceptions about macroevolutionary patterns and designed a 2-h lesson plan to present evidence that life has evolved. We identified three alternate conceptions during our interviews: that newly derived traits would be more widespread in extant species than would be ancestral traits, that evolution proceeds solely by anagenesis, and that lineages must become more complex over time. We also attempted to measure changes in the alternate conceptions and levels of acceptance of evolutionary theory in biology majors and nonmajors after exposure to the lesson plan. The instrument used to assess understanding had flaws, but our results are suggestive of mixed effects: we found a reduction in the first alternate conception, no change in the second, and reinforcement of the third. We found a small, but significant, increase in undergraduate acceptance of evolutionary theory in two trials of the lesson plan (Cohen's d effect sizes of 0.51 and 0.19). These mixed results offer guidance on how to improve the lesson and show the potential of instructional approaches for influencing acceptance of evolution. PMID:22665588

    20. Short lesson plan associated with increased acceptance of evolutionary theory and potential change in three alternate conceptions of macroevolution in undergraduate students.

      PubMed

      Abraham, Joel K; Perez, Kathryn E; Downey, Nicholas; Herron, Jon C; Meir, Eli

      2012-01-01

      Undergraduates commonly harbor alternate conceptions about evolutionary biology; these alternate conceptions often persist, even after intensive instruction, and may influence acceptance of evolution. We interviewed undergraduates to explore their alternate conceptions about macroevolutionary patterns and designed a 2-h lesson plan to present evidence that life has evolved. We identified three alternate conceptions during our interviews: that newly derived traits would be more widespread in extant species than would be ancestral traits, that evolution proceeds solely by anagenesis, and that lineages must become more complex over time. We also attempted to measure changes in the alternate conceptions and levels of acceptance of evolutionary theory in biology majors and nonmajors after exposure to the lesson plan. The instrument used to assess understanding had flaws, but our results are suggestive of mixed effects: we found a reduction in the first alternate conception, no change in the second, and reinforcement of the third. We found a small, but significant, increase in undergraduate acceptance of evolutionary theory in two trials of the lesson plan (Cohen's d effect sizes of 0.51 and 0.19). These mixed results offer guidance on how to improve the lesson and show the potential of instructional approaches for influencing acceptance of evolution.

    1. A theoretical model for {sup 222}Rn adsorption on activated charcoal canisters in humid air based on Polanyi`s potential theory

      SciTech Connect

      Scarpitta, S.C.

      1995-03-01

      Water vapor interferes with adsorption {sup 222}Rn gas by passive activated charcoal devices used to estimate indoor air concentrations. The {sup 222}Rn adsorption coefficient is the fundamental parameter characterizing charcoal`s ability to adsorb {sup 222}Rn. The Dubinin-Radushkevich equation, based on Polanyi`s potential theory, was modified to include two terms quantifying the effect of both water vapor and sampling time on the {sup 222}Rn adsorption coefficient of passive charcoal devices. A single equation was derived that quantities the {sup 222}Rn adsorption coefficients at any temperature, humidity and exposure time using six experimentally determined physical constants that are unique for a particular passive charcoal device. The theoretical model was verified with published experimental data, and it showed a good correlation between theory and experiment. The model proved to be consistent with experimental data, provided that the amount of water vapor adsorbed by the charcoal device during sampling remains below a critical level, termed the breakpoint. 44 refs., 5 figs., 2 tabs.

    2. Is near-``spectroscopic accuracy'' possible for heavy atoms and coupled cluster theory? An investigation of the first ionization potentials of the atoms Ga-Kr

      NASA Astrophysics Data System (ADS)

      DeYonker, Nathan J.; Peterson, Kirk A.

      2013-04-01

      Recent developments in ab initio coupled cluster (CC) theory and correlation consistent basis sets have ushered in an era of unprecedented accuracy when studying the spectroscopy and thermodynamics of molecules containing main group elements. These same developments have recently seen application to heavier inorganic or transition metal-containing species. The present work benchmarks conventional single reference coupled cluster theory (up to full configuration interaction for valence electron correlation and coupled cluster with up to full pentuple excitations (CCSDTQP) for core-valence correlation) and explicitly correlated coupled cluster methods [CC with single, double, and perturbative triple substitutions (CCSD(T)-F12)] for the atomic ionization potentials of the six 4p elements (Ga-Kr), a property with experimental error bars no greater than a few cm-1. When second-order spin orbit coupling effects are included, a composite methodology based on CCSD(T) calculations yielded a mean signed error of just -0.039 kcal mol-1 and a mean unsigned error of 0.043 kcal mol-1. Inclusion of post-CCSD(T) correlation corrections reduced both of these values to -0.008 kcal mol-1 and 0.025 kcal mol-1, respectively, with the latter corresponding to an average error of just 9 cm-1. The maximum signed error in the latter scheme was just -0.043 kcal mol-1 (15 cm-1).

    3. Force correcting atom centred potentials for generalised gradient approximated density functional theory: Approaching hybrid functional accuracy for geometries and harmonic frequencies in small chlorofluorocarbons

      NASA Astrophysics Data System (ADS)

      Anatole von Lilienfeld, O.

      2013-08-01

      Generalised gradient approximated (GGA) density functional theory (DFT) typically overestimates polarisability and bond-lengths, and underestimates force constants of covalent bonds. To overcome this problem we show that one can use empirical force correcting atom centred potentials (FCACPs), parametrised for every nuclear species. Parameters are obtained through minimisation of a penalty functional that explicitly encodes hybrid DFT forces and static polarisabilities of reference molecules. For hydrogen, fluorine, chlorine and carbon the respective reference molecules consist of H2, F2, Cl2 and CH4. The transferability of this approach is assessed for harmonic frequencies in a small set of chlorofluorocarbon molecules. Numerical evidence, gathered for CF4, CCl4, CCl3F, CCl2F2, CClF3, ClF, HF, HCl, CFH3, CF2H2, CF3H, CHCl3, CH2Cl2 and CH3Cl indicates that the GGA+FCACP level of theory yields harmonic frequencies that are significantly more consistent with hybrid DFT values, as well as slightly reduced molecular polarisability.

    4. Modelling of the thermodynamic and solvation properties of electrolyte solutions with the statistical associating fluid theory for potentials of variable range

      NASA Astrophysics Data System (ADS)

      Schreckenberg, Jens M. A.; Dufal, Simon; Haslam, Andrew J.; Adjiman, Claire S.; Jackson, George; Galindo, Amparo

      2014-09-01

      An improved formulation of the extension of the statistical associating fluid theory for potentials of variable range to electrolytes (SAFT-VRE) is presented, incorporating a representation for the dielectric constant of the solution that takes into account the temperature, density and composition of the solvent. The proposed approach provides an excellent correlation of the dielectric-constant data available for a number of solvents including water, representative alcohols and carbon dioxide, and it is shown that the methodology can be used to treat mixed-solvent electrolyte solutions. Models for strong electrolytes of the metal-halide family are considered here. The salts are treated as fully dissociated and ion-specific interaction parameters are presented. Vapour pressure, density, and mean ionic activity coefficient data are used to determine the ion-ion and solvent-ion parameters, and mixed-salt electrolyte solutions (brines) are then treated predictively. We find that the resulting intermolecular potential models follow physical trends in terms of energies and ion sizes with a close relationship observed with well-established ionic diameters. A good description is obtained for the densities, mean ionic activity coefficients, and vapour pressures of the electrolyte solutions studied. The theory is also seen to provide excellent predictions of the osmotic coefficient and of the depression of the freezing temperature, and provides a qualitative estimate of the solvation free energy. The vapour pressure of aqueous brines is predicted accurately, as is the density of these solutions, although not at the highest pressures considered. Calculations for the vapour-liquid and liquid-liquid equilibria of salts in water+methanol and water+n-butan-1-ol are presented. In addition, it is shown that the salting-out of carbon dioxide in sodium chloride solutions is captured well using a predictive model.

    5. Ground- and excited-state diatomic bond lengths, vibrational levels, and potential-energy curves from conventional and localized Hartree-Fock-based density-functional theory

      NASA Astrophysics Data System (ADS)

      Teale, Andrew M.; Tozer, David J.

      2005-01-01

      Ground- and excited-state diatomic bond lengths, vibrational levels, and potential-energy curves are determined using conventional and localized Hartree-Fock (LHF)-based density-functional theory. Exchange only and hybrid functionals (with various fractions of exchange) are considered, together with a standard generalized gradient approximation (GGA). Ground-state bond lengths and vibrational wave numbers are relatively insensitive to whether orbital exchange is treated using the conventional or LHF approach. Excited-state calculations are much more sensitive. For a standard fraction of orbital exchange, N2 and CO vertical excitation energies at experimental bond lengths are accurately described by both conventional and LHF-based approaches, providing an asymptotic correction is present. Excited-state bond lengths and vibrational levels are more accurate with the conventional approach. The best quality, however, is obtained with an asymptotically corrected GGA functional. For the ground and lowest four singlet excited states, the GGA mean absolute errors in bond lengths are 0.006 Å (0.5%) and 0.011 Å (0.8%) for N2 and CO, respectively. Mean absolute errors in fundamental vibrational wavenumbers are 49 cm-1 (2.7%) and 68 cm-1 (5.0%), respectively. The GGA potential-energy curves are compared with near-exact Rydberg-Klein-Rees curves. Agreement is very good for the ground and first excited state, but deteriorates for the higher states.

    6. Assessment of the "6-31+G** + LANL2DZ" Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes

      NASA Astrophysics Data System (ADS)

      Yang, Yue; Weaver, Michael N.; Merz, Kenneth M.

      2009-08-01

      Computational chemists have long demonstrated great interest in finding ways to reliably and accurately predict the molecular properties for transition-metal-containing complexes. This study is a continuation of our validation efforts of density functional theory (DFT) methods when applied to transition-metal-containing systems (Riley, K.E.; Merz, K. M., Jr. J. Phys. Chem. 2007, 111, 6044-6053). In our previous work we examined DFT using all-electron basis sets, but approaches incorporating effective core potentials (ECPs) are effective in reducing computational expense. With this in mind, our efforts were expanded to include evaluation of the performance of the basis set derived to approximate such an approach as well on the same set of density functionals. Indeed, employing an ECP basis such as LANL2DZ (Los Alamos National Laboratory 2 double ζ) for transition metals, while using all-electron basis sets for all other non-transition-metal atoms, has become more and more popular in computations on transition-metal-containing systems. In this study, we assess the performance of 12 different DFT functionals, from the GGA (generalized gradient approximation), hybrid-GGA, meta-GGA, and hybrid-meta-GGA classes, respectively, along with the 6-31+G** + LANL2DZ (on the transition metal) mixed basis set in predicting two important molecular properties, heats of formation and ionization potentials, for 94 and 58 systems containing first-row transition metals from Ti to Zn, which are all in the third row of the periodic table. An interesting note is that the inclusion of the exact exchange term in density functional methods generally increases the accuracy of ionization potential prediction for the hybrid-GGA methods but decreases the reliability of determining the heats of formation for transition-metal-containing complexes for all hybrid density functional methods. The hybrid-GGA functional B3LYP gives the best performance in predicting the ionization potentials, while the

    7. PAN AIR: A computer program for predicting subsonic or supersonic linear potential flows about arbitrary configurations using a higher order panel method. Volume 1: Theory document (version 1.1)

      NASA Technical Reports Server (NTRS)

      Magnus, A. E.; Epton, M. A.

      1981-01-01

      Panel aerodynamics (PAN AIR) is a system of computer programs designed to analyze subsonic and supersonic inviscid flows about arbitrary configurations. A panel method is a program which solves a linear partial differential equation by approximating the configuration surface by a set of panels. An overview of the theory of potential flow in general and PAN AIR in particular is given along with detailed mathematical formulations. Fluid dynamics, the Navier-Stokes equation, and the theory of panel methods were also discussed.

    8. Generating Curriculum Theory Through Grounded Theory Research.

      ERIC Educational Resources Information Center

      Gehrke, Nathalie J.; Parker, Walter C.

      The purpose of this paper is threefold: to describe grounded theory research strategies, to present a summary of several studies in education that have followed this approach, and to explore the potential uses of the grounded theory techniques in curriculum theory generation. The paper is arranged into six parts. In the first and second parts of…

    9. Electronic and magnetic properties of X2YZ and XYZ Heusler compounds: a comparative study of density functional theory with different exchange-correlation potentials

      NASA Astrophysics Data System (ADS)

      Rai, D. P.; Sandeep; Shankar, A.; Pradhan Sakhya, Anup; Sinha, T. P.; Khenata, R.; Ghimire, M. P.; Thapa, R. K.

      2016-07-01

      The electronic and magnetic properties of Heusler compounds X2YZ and XYZ (X = Co, Ni, Pt, Fe; Y = Mn, Cr, Vi; Z = Al, Sb, Ga) are investigated by using the density functional theory with generalized gradient approximation (GGA), GGA plus U (LSDA+U), and modified Becke-Johnson (mBJ) exchange potential. It is found that the half-metallic gaps are generally widened reasonably by LSDA+U and mBJ as compared to the conventional GGA. For the Co-based Heusler compounds the inclusion of U in GGA leads to a larger minority band gap while it is destroyed for Fe2VAl and NiMnSb. The magnetic properties of Co2VSi and Co2VSn are well defined within LSDA+U and mBJ with an exact integer value of magnetic moment. The band gaps of Fe2VAl and CoMnSb given by mBJ are in good agreement with the available experimental data of x-ray absorption spectroscopy. Except for the reasonably larger band gap, the mBJ band structure is almost same as that of GGA but is remarkably different from that of LSDA+U.

    10. Electronic and magnetic properties of X2YZ and XYZ Heusler compounds: a comparative study of density functional theory with different exchange-correlation potentials

      NASA Astrophysics Data System (ADS)

      Rai, D. P.; Sandeep; Shankar, A.; Pradhan Sakhya, Anup; Sinha, T. P.; Khenata, R.; Ghimire, M. P.; Thapa, R. K.

      2016-07-01

      The electronic and magnetic properties of Heusler compounds X2YZ and XYZ (X = Co, Ni, Pt, Fe; Y = Mn, Cr, Vi; Z = Al, Sb, Ga) are investigated by using the density functional theory with generalized gradient approximation (GGA), GGA plus U (LSDA+U), and modified Becke‑Johnson (mBJ) exchange potential. It is found that the half-metallic gaps are generally widened reasonably by LSDA+U and mBJ as compared to the conventional GGA. For the Co-based Heusler compounds the inclusion of U in GGA leads to a larger minority band gap while it is destroyed for Fe2VAl and NiMnSb. The magnetic properties of Co2VSi and Co2VSn are well defined within LSDA+U and mBJ with an exact integer value of magnetic moment. The band gaps of Fe2VAl and CoMnSb given by mBJ are in good agreement with the available experimental data of x-ray absorption spectroscopy. Except for the reasonably larger band gap, the mBJ band structure is almost same as that of GGA but is remarkably different from that of LSDA+U.

    11. Liquid drops on a surface: using density functional theory to calculate the binding potential and drop profiles and comparing with results from mesoscopic modelling.

      PubMed

      Hughes, Adam P; Thiele, Uwe; Archer, Andrew J

      2015-02-21

      The contribution to the free energy for a film of liquid of thickness h on a solid surface due to the interactions between the solid-liquid and liquid-gas interfaces is given by the binding potential, g(h). The precise form of g(h) determines whether or not the liquid wets the surface. Note that differentiating g(h) gives the Derjaguin or disjoining pressure. We develop a microscopic density functional theory (DFT) based method for calculating g(h), allowing us to relate the form of g(h) to the nature of the molecular interactions in the system. We present results based on using a simple lattice gas model, to demonstrate the procedure. In order to describe the static and dynamic behaviour of non-uniform liquid films and drops on surfaces, a mesoscopic free energy based on g(h) is often used. We calculate such equilibrium film height profiles and also directly calculate using DFT the corresponding density profiles for liquid drops on surfaces. Comparing quantities such as the contact angle and also the shape of the drops, we find good agreement between the two methods. We also study in detail the effect on g(h) of truncating the range of the dispersion forces, both those between the fluid molecules and those between the fluid and wall. We find that truncating can have a significant effect on g(h) and the associated wetting behaviour of the fluid.

    12. First principles phase transition, elastic properties and electronic structure calculations for cadmium telluride under induced pressure: density functional theory, LDA, GGA and modified Becke-Johnson potential

      NASA Astrophysics Data System (ADS)

      Kabita, Kh; Maibam, Jameson; Indrajit Sharma, B.; Brojen Singh, R. K.; Thapa, R. K.

      2016-01-01

      We report first principles phase transition, elastic properties and electronic structure for cadmium telluride (CdTe) under induced pressure in the light of density functional theory using the local density approximation (LDA), generalised gradient approximation (GGA) and modified Becke-Johnson (mBJ) potential. The structural phase transition of CdTe from a zinc blende (ZB) to a rock salt (RS) structure within the LDA calculation is 2.2 GPa while that within GGA is found to be at 4 GPa pressure with a volume collapse of 20.9%. The elastic constants and parameters (Zener anisotropy factor, Shear modulus, Poisson’s ratio, Young’s modulus, Kleinmann parameter and Debye’s temperature) of CdTe at different pressures of both the phases have been calculated. The band diagram of the CdTe ZB structure shows a direct band gap of 1.46 eV as predicted by mBJ calculation which gives better results in close agreement with experimental results as compared to LDA and GGA. An increase in the band gap of the CdTe ZB phase is predicted under induced pressure while the metallic nature is retained in the CdTe RS phase.

    13. CONSTRUCTION OF EDUCATIONAL THEORY MODELS.

      ERIC Educational Resources Information Center

      MACCIA, ELIZABETH S.; AND OTHERS

      THIS STUDY DELINEATED MODELS WHICH HAVE POTENTIAL USE IN GENERATING EDUCATIONAL THEORY. A THEORY MODELS METHOD WAS FORMULATED. BY SELECTING AND ORDERING CONCEPTS FROM OTHER DISCIPLINES, THE INVESTIGATORS FORMULATED SEVEN THEORY MODELS. THE FINAL STEP OF DEVISING EDUCATIONAL THEORY FROM THE THEORY MODELS WAS PERFORMED ONLY TO THE EXTENT REQUIRED TO…

    14. PROCEDURES FOR IDENTIFYING PERSONS WITH POTENTIAL FOR PUBLIC SCHOOL ADMINISTRATIVE POSITIONS, AN APPLICATION AND EXTENSION OF THE FIRO THEORY OF INTERPERSONAL BEHAVIOR.

      ERIC Educational Resources Information Center

      MORPHET, EDGAR L.; SCHUTZ, WILLIAM C.

      THE PROBLEM OF ADMINISTRATOR SELECTION IN THE FIELD OF EDUCATION WAS STUDIED. THE ISSUE WAS CONCEPTUALIZED AS ONE OF UNDERSTANDING THE INTERACTION OF THE SCHOOL ADMINISTRATOR WITH SCHOOL BOARD MEMBERS, PARENTS, TEACHERS, AND OTHER SALIENT INDIVIDUALS. A THEORY OF ADMINISTRATIVE INTERACTION WAS DEVELOPED USING THE FUNDAMENTAL INTERPERSONAL…

    15. String Theory and Gauge Theories

      SciTech Connect

      Maldacena, Juan

      2009-02-20

      We will see how gauge theories, in the limit that the number of colors is large, give string theories. We will discuss some examples of particular gauge theories where the corresponding string theory is known precisely, starting with the case of the maximally supersymmetric theory in four dimensions which corresponds to ten dimensional string theory. We will discuss recent developments in this area.

    16. Ab Initio Atom-Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer.

      PubMed

      Misquitta, Alston J; Stone, Anthony J

      2016-09-13

      Creating accurate, analytic atom-atom potentials for small organic molecules from first principles can be a time-consuming and computationally intensive task, particularly if we also require them to include explicit polarization terms, which are essential in many systems. We describe how the CamCASP suite of programs can be used to generate such potentials using some of the most accurate electronic structure methods currently applicable. We derive the long-range terms from monomer properties and determine the short-range anisotropy parameters by a novel and robust method based on the iterated stockholder atom approach. Using these techniques, we develop distributed multipole models for the electrostatic, polarization, and dispersion interactions in the pyridine dimer and develop a series of many-body potentials for the pyridine system. Even the simplest of these potentials exhibits root mean square errors of only about 0.6 kJ mol(-1) for the low-energy pyridine dimers, significantly surpassing the best empirical potentials. Our best model is shown to support eight stable minima, four of which have not been reported before in the literature. Further, the functional form can be made systematically more elaborate so as to improve the accuracy without a significant increase in the human-time spent in their generation. We investigate the effects of anisotropy, rank of multipoles, and choice of polarizability and dispersion models.

    17. Ab Initio Atom-Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer.

      PubMed

      Misquitta, Alston J; Stone, Anthony J

      2016-09-13

      Creating accurate, analytic atom-atom potentials for small organic molecules from first principles can be a time-consuming and computationally intensive task, particularly if we also require them to include explicit polarization terms, which are essential in many systems. We describe how the CamCASP suite of programs can be used to generate such potentials using some of the most accurate electronic structure methods currently applicable. We derive the long-range terms from monomer properties and determine the short-range anisotropy parameters by a novel and robust method based on the iterated stockholder atom approach. Using these techniques, we develop distributed multipole models for the electrostatic, polarization, and dispersion interactions in the pyridine dimer and develop a series of many-body potentials for the pyridine system. Even the simplest of these potentials exhibits root mean square errors of only about 0.6 kJ mol(-1) for the low-energy pyridine dimers, significantly surpassing the best empirical potentials. Our best model is shown to support eight stable minima, four of which have not been reported before in the literature. Further, the functional form can be made systematically more elaborate so as to improve the accuracy without a significant increase in the human-time spent in their generation. We investigate the effects of anisotropy, rank of multipoles, and choice of polarizability and dispersion models. PMID:27467814

    18. Geographical Theories.

      ERIC Educational Resources Information Center

      Golledge, Reginald G.

      1996-01-01

      Discusses the origin of theories in geography and particularly the development of location theories. Considers the influence of economic theory on agricultural land use, industrial location, and geographic location theories. Explores a set of interrelated activities that show how the marketing process illustrates process theory. (MJP)

    19. An improved density functional theory description of the Ge(100)c(4×2) surface using the MBJLDA xc potential and spin-orbit interactions.

      PubMed

      Smith, Phillip V; Radny, Marian W; Shah, G Ali

      2013-02-01

      The MBJLDA xc potential (modified Becke-Johnson exchange potential with local density approximation correlation) proposed by Tran and Blaha has been designed and shown to significantly improve the description of the fundamental energy gaps of a wide range of bulk materials. Recently we reported that combining this MBJLDA xc potential with spin-orbit interactions and local density approximation pseudopotentials within the plane wave density functional method led to results for bulk germanium that were at least as accurate as those obtained from far more sophisticated and computationally expensive methods such as the GW method. Here we demonstrate that the application of this approach to the Ge(100)c(4×2) surface yields results that are in excellent agreement with the available experimental data.

    20. Use of scaled external correlation, a double many-body expansion, and variational transition state theory to calibrate a potential energy surface for FH2

      NASA Technical Reports Server (NTRS)

      Lynch, Gillian C.; Steckler, Rozeanne; Varandas, Antonio J. C.; Truhlar, Donald G.; Schwenke, David W.

      1991-01-01

      New ab initio results and a double many-body expansion formalism have been used to parameterize a new FH2 potential energy surface with improved properties near the saddle point and in the region of long-range attraction. The functional form of the new surface includes dispersion forces by a double many-body expansion. Stationary point properties for the new surface are calculated along with the product-valley barrier maxima of vibrationally adiabatic potential curves for F + H2 - HF(nu-prime = 3) + H, F + HD - HF(nu-prime = 3) + D, and F + D2 - DF(nu-prime = 4) + D. The new surface should prove useful for studying the effect on dynamics of a low, early barrier with a wide, flat bend potential.

    1. Classical Aerodynamic Theory

      NASA Technical Reports Server (NTRS)

      Jones, R. T. (Compiler)

      1979-01-01

      A collection of papers on modern theoretical aerodynamics is presented. Included are theories of incompressible potential flow and research on the aerodynamic forces on wing and wing sections of aircraft and on airship hulls.

    2. A Rigorous Theory of Remote Loading of Drugs into Liposomes: Transmembrane Potential and Induced pH-Gradient Loading and Leakage of Liposomes

      PubMed

      Ceh; Lasic

      1997-01-01

      Many drugs are successfully loaded into preformed liposomes by using various gradients and transmembrane potential. Several experimental breakthroughs, however, have not been paralleled by theoretical understanding of the processes. Recently, we have developed a rigorous treatment of loading of weak acids and bases into liposomes. The model is based on equilibration of chemical potentials of permeable neutral species. Charged molecules are not allowed to permeate the membrane. Although this assumption is quite reasonable and experimental data fit the theoretical predictions rather well, we have extended the model of liposome loading. In the expanded model, terms which allow leakage of protons, buildup of the transmembrane pH gradient, an antiport exchange of various cations with protons, and leakage of other molecules from or into liposomes are added to the basic model.

    3. Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.

      PubMed

      Shen, Lin; Yang, Weitao

      2016-04-12

      We developed a new multiresolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantum mechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantum mechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer.

    4. Power Laws from Linear Neuronal Cable Theory: Power Spectral Densities of the Soma Potential, Soma Membrane Current and Single-Neuron Contribution to the EEG

      PubMed Central

      Pettersen, Klas H.; Lindén, Henrik; Tetzlaff, Tom; Einevoll, Gaute T.

      2014-01-01

      Power laws, that is, power spectral densities (PSDs) exhibiting behavior for large frequencies f, have been observed both in microscopic (neural membrane potentials and currents) and macroscopic (electroencephalography; EEG) recordings. While complex network behavior has been suggested to be at the root of this phenomenon, we here demonstrate a possible origin of such power laws in the biophysical properties of single neurons described by the standard cable equation. Taking advantage of the analytical tractability of the so called ball and stick neuron model, we derive general expressions for the PSD transfer functions for a set of measures of neuronal activity: the soma membrane current, the current-dipole moment (corresponding to the single-neuron EEG contribution), and the soma membrane potential. These PSD transfer functions relate the PSDs of the respective measurements to the PSDs of the noisy input currents. With homogeneously distributed input currents across the neuronal membrane we find that all PSD transfer functions express asymptotic high-frequency power laws with power-law exponents analytically identified as for the soma membrane current, for the current-dipole moment, and for the soma membrane potential. Comparison with available data suggests that the apparent power laws observed in the high-frequency end of the PSD spectra may stem from uncorrelated current sources which are homogeneously distributed across the neural membranes and themselves exhibit pink () noise distributions. While the PSD noise spectra at low frequencies may be dominated by synaptic noise, our findings suggest that the high-frequency power laws may originate in noise from intrinsic ion channels. The significance of this finding goes beyond neuroscience as it demonstrates how power laws with a wide range of values for the power-law exponent α may arise from a simple, linear partial differential equation. PMID:25393030

    5. Ostwald ripening theory

      NASA Technical Reports Server (NTRS)

      Baird, J. K.

      1986-01-01

      The Ostwald-ripening theory is deduced and discussed starting from the fundamental principles such as Ising model concept, Mayer cluster expansion, Langer condensation point theory, Ginzburg-Landau free energy, Stillinger cutoff-pair potential, LSW-theory and MLSW-theory. Mathematical intricacies are reduced to an understanding version. Comparison of selected works, from 1949 to 1984, on solution of diffusion equation with and without sink/sources term(s) is presented. Kahlweit's 1980 work and Marqusee-Ross' 1954 work are more emphasized. Odijk and Lekkerkerker's 1985 work on rodlike macromolecules is introduced in order to simulate interested investigators.

    6. Two-component multi-configurational second-order perturbation theory with Kramers restricted complete active space self-consistent field reference function and spin-orbit relativistic effective core potential

      NASA Astrophysics Data System (ADS)

      Kim, Inkoo; Lee, Yoon Sup

      2014-10-01

      We report the formulation and implementation of KRCASPT2, a two-component multi-configurational second-order perturbation theory based on Kramers restricted complete active space self-consistent field (KRCASSCF) reference function, in the framework of the spin-orbit relativistic effective core potential. The zeroth-order Hamiltonian is defined as the sum of nondiagonal one-electron operators with generalized two-component Fock matrix elements as scalar factors. The Kramers symmetry within the zeroth-order Hamiltonian is maintained via the use of a state-averaged density, allowing a consistent treatment of degenerate states. The explicit expressions are derived for the matrix elements of the zeroth-order Hamiltonian as well as for the perturbation vector. The use of a fully variational reference function and nondiagonal operators in relativistic multi-configurational perturbation theory is reported for the first time. A series of initial calculations are performed on the ionization potential and excitation energies of the atoms of the 6p-block; the results display a significant improvement over those from KRCASSCF, showing a closer agreement with experimental results. Accurate atomic properties of the superheavy elements of the 7p-block are also presented, and the electronic structures of the low-lying excited states are compared with those of their lighter homologues.

    7. Two-component multi-configurational second-order perturbation theory with Kramers restricted complete active space self-consistent field reference function and spin-orbit relativistic effective core potential

      SciTech Connect

      Kim, Inkoo; Lee, Yoon Sup

      2014-10-28

      We report the formulation and implementation of KRCASPT2, a two-component multi-configurational second-order perturbation theory based on Kramers restricted complete active space self-consistent field (KRCASSCF) reference function, in the framework of the spin-orbit relativistic effective core potential. The zeroth-order Hamiltonian is defined as the sum of nondiagonal one-electron operators with generalized two-component Fock matrix elements as scalar factors. The Kramers symmetry within the zeroth-order Hamiltonian is maintained via the use of a state-averaged density, allowing a consistent treatment of degenerate states. The explicit expressions are derived for the matrix elements of the zeroth-order Hamiltonian as well as for the perturbation vector. The use of a fully variational reference function and nondiagonal operators in relativistic multi-configurational perturbation theory is reported for the first time. A series of initial calculations are performed on the ionization potential and excitation energies of the atoms of the 6p-block; the results display a significant improvement over those from KRCASSCF, showing a closer agreement with experimental results. Accurate atomic properties of the superheavy elements of the 7p-block are also presented, and the electronic structures of the low-lying excited states are compared with those of their lighter homologues.

    8. Modelling potential photovoltaic absorbers Cu3 MCh 4 (M  =  V, Nb, Ta; Ch  =  S, Se, Te) using density functional theory

      NASA Astrophysics Data System (ADS)

      Kehoe, Aoife B.; Scanlon, David O.; Watson, Graeme W.

      2016-05-01

      The geometric and electronic properties of a series of potential photovoltaic materials, the sulvanite structured \\text{C}{{\\text{u}}3}MC{{h}4} (M  =  V, Nb, Ta; Ch  =  S, Se, Te), have been computationally examined using both PBEsol+U and HSE06 methods to assess the materials’ suitability for solar cell application and to compare the predictions of the two theoretical approaches. The lattice parameters, electronic density of states, and band gaps of the compounds have been calculated to ascertain the experimental agreement obtained by each method and to determine if any of the systems have an optical band gap appropriate for photovoltaic absorber materials. The PBEsol+U results are shown to achieve better agreement with experiment than HSE06 in terms of both lattice constants and band gaps, demonstrating that higher level theoretical methods do not automatically result in a greater level of accuracy than their computationally less expensive counterparts. The PBEsol+U calculated optical band gaps of five materials suggest potential suitability as photovoltaic absorbers, with values of 1.72 eV, 1.49 eV, 1.19 eV, 1.46 eV, and 1.69 eV for Cu3VS4, Cu3VSe4, Cu3VTe4, Cu3NbTe4, and Cu3TaTe4, respectively, although it should be noted that all fundamental band gaps are indirect in nature, which could lower the open-circuit voltage and hence the efficiency of prospective devices.

    9. TranAir: A full-potential, solution-adaptive, rectangular grid code for predicting subsonic, transonic, and supersonic flows about arbitrary configurations. Theory document

      NASA Technical Reports Server (NTRS)

      Johnson, F. T.; Samant, S. S.; Bieterman, M. B.; Melvin, R. G.; Young, D. P.; Bussoletti, J. E.; Hilmes, C. L.

      1992-01-01

      A new computer program, called TranAir, for analyzing complex configurations in transonic flow (with subsonic or supersonic freestream) was developed. This program provides accurate and efficient simulations of nonlinear aerodynamic flows about arbitrary geometries with the ease and flexibility of a typical panel method program. The numerical method implemented in TranAir is described. The method solves the full potential equation subject to a set of general boundary conditions and can handle regions with differing total pressure and temperature. The boundary value problem is discretized using the finite element method on a locally refined rectangular grid. The grid is automatically constructed by the code and is superimposed on the boundary described by networks of panels; thus no surface fitted grid generation is required. The nonlinear discrete system arising from the finite element method is solved using a preconditioned Krylov subspace method embedded in an inexact Newton method. The solution is obtained on a sequence of successively refined grids which are either constructed adaptively based on estimated solution errors or are predetermined based on user inputs. Many results obtained by using TranAir to analyze aerodynamic configurations are presented.

    10. Antagonistic properties of a natural product - Bicuculline with the gamma-aminobutyric acid receptor: Studied through electrostatic potential mapping, electronic and vibrational spectra using ab initio and density functional theory

      NASA Astrophysics Data System (ADS)

      Srivastava, Anubha; Tandon, Poonam; Jain, Sudha; Asthana, B. P.

      2011-12-01

      (+)-Bicuculline (hereinafter referred to as bicuculline), a phthalide isoquinoline alkaloid is of current interest as an antagonist of gamma-aminobutyric acid (GABA). Its inhibitor properties have been studied through molecular electrostatic potential (MEP) mapping of this molecule and GABA receptor. The hot site on the potential surface of bicuculline, which is also isosteric with GABA receptor, has been used to interpret the inhibitor property. A systematic quantum chemical study of the possible conformations, their relative stabilities, FT-Raman, FT-IR and UV-vis spectroscopic analysis of bicuculline has been reported. The optimized geometries, wavenumber and intensity of the vibrational bands of all the conformers of bicuculline have been calculated using ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP functional and 6-311G(d,p) basis set. Mulliken atomic charges, HOMO-LUMO gap Δ E, ionization potential, dipole moments and total energy have also been obtained for the optimized geometries of both the molecules. TD-DFT method is used to calculate the electronic absorption parameters in gas phase as well as in solvent environment using integral equation formalism-polarizable continuum model (IEF-PCM) employing 6-31G basis set and the results thus obtained are compared with the UV absorption spectra. The combination of experimental and calculated results provides an insight into the structural and vibrational spectroscopic properties of bicuculline.

    11. Two-component Kramers restricted complete active space self-consistent field method with relativistic effective core potential revisited: theory, implementation, and applications to spin-orbit splitting of lower p-block atoms.

      PubMed

      Kim, Inkoo; Lee, Yoon Sup

      2013-10-01

      The relativistic two-component complete active space self-consistent field theory in Kramers restricted formalism (KRCASSCF) through the framework of the spin-orbit relativistic effective core potential is implemented into the KPACK package. This paper continues the development previously reported [Y. S. Kim and Y. S. Lee, J. Chem. Phys. 119, 12169 (2003)] and extends the theory by means of adding time-reversal symmetry into the relevant expressions so as to complete the course of theoretical development. We retained the usage of elementary spinor excitation operator for defining the spinor rotation operator and derived the gradient and Hessian in simpler forms than previously found. To eliminate redundant computation resulting from repeating sums in the derivatives, a suitable decomposition method is proposed, which also facilitates the implementation. The two-step near second-order approach is employed for convergence. The present implementation is applicable for both closed- and open-shell systems and is used to calculate the atoms of lower p-block. The results for 5p and 6p are in good agreement with the experiments, and those for 7p are comparable to multi-reference configuration interaction results, showing that KRCASSCF is a versatile tool for the relativistic electronic structure calculation of molecules containing moderate-weight through superheavy elements.

    12. Packaging Theory.

      ERIC Educational Resources Information Center

      Williams, Jeffrey

      1994-01-01

      Considers the recent flood of anthologies of literary criticism and theory as exemplifications of the confluence of pedagogical concerns, economics of publishing, and other historical factors. Looks specifically at how these anthologies present theory. Cites problems with their formatting theory and proposes alternative ways of organizing theory…

    13. Complete active space second order perturbation theory (CASPT2) study of N(2D) + H2O reaction paths on D1 and D0 potential energy surfaces: Direct and roaming pathways

      NASA Astrophysics Data System (ADS)

      Isegawa, Miho; Liu, Fengyi; Maeda, Satoshi; Morokuma, Keiji

      2014-10-01

      We report reaction paths starting from N(2D) + H2O for doublet spin states, D0 and D1. The potential energy surfaces are explored in an automated fashion using the global reaction route mapping strategy. The critical points and reaction paths have been fully optimized at the complete active space second order perturbation theory level taking all valence electrons in the active space. In addition to direct dissociation pathways that would be dominant, three roaming processes, two roaming dissociation, and one roaming isomerization: (1) H2ON → H-O(H)N → H-HON → NO(2Π) + H2, (2) cis-HNOH → HNO-H → H-HNO → NO + H2, (3) H2NO → H-HNO → HNO-H → trans-HNOH, are confirmed on the D0 surface.

    14. Grounded theory.

      PubMed

      Harris, Tina

      2015-04-29

      Grounded theory is a popular research approach in health care and the social sciences. This article provides a description of grounded theory methodology and its key components, using examples from published studies to demonstrate practical application. It aims to demystify grounded theory for novice nurse researchers, by explaining what it is, when to use it, why they would want to use it and how to use it. It should enable nurse researchers to decide if grounded theory is an appropriate approach for their research, and to determine the quality of any grounded theory research they read.

    15. Spin orientations of the spin-half Ir(4+) ions in Sr3NiIrO6, Sr2IrO4, and Na2IrO3: Density functional, perturbation theory, and Madelung potential analyses.

      PubMed

      Gordon, Elijah E; Xiang, Hongjun; Köhler, Jürgen; Whangbo, Myung-Hwan

      2016-03-21

      The spins of the low-spin Ir(4+) (S = 1/2, d(5)) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4, and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of density functional theory (DFT) calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr3NiIrO6 and Sr2IrO4 are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na2IrO3, both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir(4+) spin orientation of Na2IrO3 should have nonzero components along the c- and a-axis directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir(4+) ions are taken into consideration. There are indications implying that the 5d electrons of Na2IrO3 are less strongly localized compared with those of Sr3NiIrO6 and Sr2IrO4. This implication was confirmed by showing that the Madelung potentials of the Ir(4+) ions are less negative in Na2IrO3 than in Sr3NiIrO6 and Sr2IrO4. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. The spin-orbital entanglement for the 5d spin-half ions Ir(4+) is not as strong as has been assumed.

    16. Probability Theory

      NASA Astrophysics Data System (ADS)

      Jaynes, E. T.; Bretthorst, G. Larry

      2003-04-01

      Foreword; Preface; Part I. Principles and Elementary Applications: 1. Plausible reasoning; 2. The quantitative rules; 3. Elementary sampling theory; 4. Elementary hypothesis testing; 5. Queer uses for probability theory; 6. Elementary parameter estimation; 7. The central, Gaussian or normal distribution; 8. Sufficiency, ancillarity, and all that; 9. Repetitive experiments, probability and frequency; 10. Physics of 'random experiments'; Part II. Advanced Applications: 11. Discrete prior probabilities, the entropy principle; 12. Ignorance priors and transformation groups; 13. Decision theory: historical background; 14. Simple applications of decision theory; 15. Paradoxes of probability theory; 16. Orthodox methods: historical background; 17. Principles and pathology of orthodox statistics; 18. The Ap distribution and rule of succession; 19. Physical measurements; 20. Model comparison; 21. Outliers and robustness; 22. Introduction to communication theory; References; Appendix A. Other approaches to probability theory; Appendix B. Mathematical formalities and style; Appendix C. Convolutions and cumulants.

    17. Ab initio study of the effect of pressure on the structural and electronic properties of cubic LaAlO3 by density function theory using GGA, LDA and PBEsol exchange correlation potentials

      NASA Astrophysics Data System (ADS)

      Benam, M. R.; Abdoshahi, N.; Majidiyan Sarmazdeh, M.

      2014-08-01

      In this paper the effect of pressure on the structural and electronic properties of cubic-LaAlO3 including the equilibrium lattice constant, bulk modulus, derivative of bulk modulus and band structure have been calculated by density functional theory (DFT) using GGA, LDA, and PBEsol exchange correlation potentials. It is found that the change of the lattice constant with pressure has an exponential behavior: with increasing pressure, the lattice constant decreases first sharply at low pressures, and then more slowly at high pressures. Furthermore, the lattice constant calculated by the PBEsol method and the bulk modulus calculated by LDA and PBEsol methods are closer to the available experimental values than those obtained using other exchange correlation potentials. Regarding the electronic properties, it is shown that an increase in pressure increases the band gap, the change being 0.26 eV at 34.00 GPa. The total density of state (t-DOS) calculations demonstrate that increasing pressure has a significant effect on the core and conduction band, but little effect on the valence band. The band structure calculations indicate that, in this material, the band gap changes from indirect to direct at a pressure of about 25 GPa. Also, increasing pressure produces a clear curvature in the band structure near the bottom of the conduction band, a behavior consistent with the strong pressure dependence of the transport properties.

    18. Testing time-dependent density functional theory with depopulated molecular orbitals for predicting electronic excitation energies of valence, Rydberg, and charge-transfer states and potential energies near a conical intersection

      SciTech Connect

      Li, Shaohong L.; Truhlar, Donald G.

      2014-09-14

      Kohn-Sham (KS) time-dependent density functional theory (TDDFT) with most exchange-correlation functionals is well known to systematically underestimate the excitation energies of Rydberg and charge-transfer excited states of atomic and molecular systems. To improve the description of Rydberg states within the KS TDDFT framework, Gaiduk et al. [Phys. Rev. Lett. 108, 253005 (2012)] proposed a scheme that may be called HOMO depopulation. In this study, we tested this scheme on an extensive dataset of valence and Rydberg excitation energies of various atoms, ions, and molecules. It is also tested on a charge-transfer excitation of NH{sub 3}-F{sub 2} and on the potential energy curves of NH{sub 3} near a conical intersection. We found that the method can indeed significantly improve the accuracy of predicted Rydberg excitation energies while preserving reasonable accuracy for valence excitation energies. However, it does not appear to improve the description of charge-transfer excitations that are severely underestimated by standard KS TDDFT with conventional exchange-correlation functionals, nor does it perform appreciably better than standard TDDFT for the calculation of potential energy surfaces.

    19. Graph Theory

      SciTech Connect

      Sanfilippo, Antonio P.

      2005-12-27

      Graph theory is a branch of discrete combinatorial mathematics that studies the properties of graphs. The theory was pioneered by the Swiss mathematician Leonhard Euler in the 18th century, commenced its formal development during the second half of the 19th century, and has witnessed substantial growth during the last seventy years, with applications in areas as diverse as engineering, computer science, physics, sociology, chemistry and biology. Graph theory has also had a strong impact in computational linguistics by providing the foundations for the theory of features structures that has emerged as one of the most widely used frameworks for the representation of grammar formalisms.

    20. Game theory.

      PubMed

      Dufwenberg, Martin

      2011-03-01

      Game theory is a toolkit for examining situations where decision makers influence each other. I discuss the nature of game-theoretic analysis, the history of game theory, why game theory is useful for understanding human psychology, and why game theory has played a key role in the recent explosion of interest in the field of behavioral economics. WIREs Cogni Sci 2011 2 167-173 DOI: 10.1002/wcs.119 For further resources related to this article, please visit the WIREs website.

    1. Confabulation Theory

      NASA Astrophysics Data System (ADS)

      Solari, Soren; Smith, Andrew; Minnett, Rupert; Hecht-Nielsen, Robert

      2008-06-01

      Confabulation Theory [Hecht-Nielsen R. Confabulation theory. Springer-Verlag; 2007] is the first comprehensive theory of human and animal cognition. Here, we briefly describe Confabulation Theory and discuss experimental results that suggest the theory is correct. Simply put, Confabulation Theory proposes that thinking is like moving. In humans, the theory postulates that there are roughly 4000 thalamocortical modules, the “muscles of thought”. Each module performs an internal competition ( confabulation) between its symbols, influenced by inputs delivered via learned axonal associations with symbols in other modules. In each module, this competition is controlled, as in an individual muscle, by a single graded (i.e., analog) thought control signal. The final result of this confabulation process is a single active symbol, the expression of which also results in launching of action commands that trigger and control subsequent movements and/or thought processes. Modules are manipulated in groups under coordinated, event-contingent control, in a similar manner to our 700 muscles. Confabulation Theory hypothesizes that the control of thinking is a direct evolutionary outgrowth of the control of movement. Establishing a complete understanding of Confabulation Theory will require launching and sustaining a massive new phalanx of confabulation neuroscience research.

    2. Spin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4 and Na2IrO3: Density functional, perturbation theory and Madelung potential analyses

      DOE PAGES

      Gordon, Elijah E.; Xiang, Hongjun; Koehler, Jurgen; Whangbo, Myung -Hwan

      2016-03-01

      The spins of the low-spin Ir4+ (S = 1/2, d5) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4 and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of DFT calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr3NiIrO6 and Sr2IrO4 are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na2IrO3,more » both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir4+ spin orientation of Na2IrO3 should have nonzero components along the c- and a-axes directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir4+ ions are taken into consideration. There are indications implying that the 5d electrons of Na2IrO3 are less strongly localized compared with those of Sr3NiIrO6 and Sr2IrO4. This implication was confirmed by showing that the Madelung potentials of the Ir4+ ions are less negative in Na2IrO3 than in Sr3NiIrO6, Sr2IrO4. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. As a result, the spin-orbital entanglement for the 5d spin-half ions Ir4+ is not as strong as has been assumed lately.« less

    3. Finite quantum gauge theories

      NASA Astrophysics Data System (ADS)

      Modesto, Leonardo; Piva, Marco; Rachwał, Lesław

      2016-07-01

      We explicitly compute the one-loop exact beta function for a nonlocal extension of the standard gauge theory, in particular, Yang-Mills and QED. The theory, made of a weakly nonlocal kinetic term and a local potential of the gauge field, is unitary (ghost-free) and perturbatively super-renormalizable. Moreover, in the action we can always choose the potential (consisting of one "killer operator") to make zero the beta function of the running gauge coupling constant. The outcome is a UV finite theory for any gauge interaction. Our calculations are done in D =4 , but the results can be generalized to even or odd spacetime dimensions. We compute the contribution to the beta function from two different killer operators by using two independent techniques, namely, the Feynman diagrams and the Barvinsky-Vilkovisky traces. By making the theories finite, we are able to solve also the Landau pole problems, in particular, in QED. Without any potential, the beta function of the one-loop super-renormalizable theory shows a universal Landau pole in the running coupling constant in the ultraviolet regime (UV), regardless of the specific higher-derivative structure. However, the dressed propagator shows neither the Landau pole in the UV nor the singularities in the infrared regime (IR).

    4. Band-gap engineering of La1‑x Nd x AlO3 (x = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study

      NASA Astrophysics Data System (ADS)

      Sandeep; D, P. Rai; A, Shankar; M, P. Ghimire; Anup Pradhan, Sakhya; T, P. Sinha; R, Khenata; S, Bin Omran; R, K. Thapa

      2016-06-01

      The structural, electronic, and magnetic properties of the Nd-doped Rare earth aluminate, La1‑x Nd x AlO3 (x = 0% to 100%) alloys are studied using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory. The effects of the Nd substitution in LaAlO3 are studied using the supercell calculations. The computed electronic structure with the modified Becke–Johnson (mBJ) potential based approximation indicates that the La1‑x Nd x AlO3 alloys may possess half-metallic (HM) behaviors when doped with Nd of a finite density of states at the Fermi level (E F). The direct and indirect band gaps are studied each as a function of x which is the concentration of Nd-doped LaAlO3. The calculated magnetic moments in the La1‑x Nd x AlO3 alloys are found to arise mainly from the Nd-4f state. A probable half-metallic nature is suggested for each of these systems with supportive integral magnetic moments and highly spin-polarized electronic structures in these doped systems at E F. The observed decrease of the band gap with the increase in the concentration of Nd doping in LaAlO3 is a suitable technique for harnessing useful spintronic and magnetic devices. Project supported by the DST-SERB, Dy (Grant No. SERB/3586/2013-14), the UGCBSR, FRPS (Grant No. F.30-52/2014), the UGC (New Delhi, India) Inspire Fellowship DST (India), and the Deanship of Scientific Research at King Saud University (Grant No. RPG-VPP-088). M P Ghimire thanks the Alexander von Humboldt Foundation, Germany for the financial support.

    5. Band-gap engineering of La1-x Nd x AlO3 (x = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study

      NASA Astrophysics Data System (ADS)

      Sandeep; D, P. Rai; A, Shankar; M, P. Ghimire; Anup Pradhan, Sakhya; T, P. Sinha; R, Khenata; S, Bin Omran; R, K. Thapa

      2016-06-01

      The structural, electronic, and magnetic properties of the Nd-doped Rare earth aluminate, La1-x Nd x AlO3 (x = 0% to 100%) alloys are studied using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory. The effects of the Nd substitution in LaAlO3 are studied using the supercell calculations. The computed electronic structure with the modified Becke-Johnson (mBJ) potential based approximation indicates that the La1-x Nd x AlO3 alloys may possess half-metallic (HM) behaviors when doped with Nd of a finite density of states at the Fermi level (E F). The direct and indirect band gaps are studied each as a function of x which is the concentration of Nd-doped LaAlO3. The calculated magnetic moments in the La1-x Nd x AlO3 alloys are found to arise mainly from the Nd-4f state. A probable half-metallic nature is suggested for each of these systems with supportive integral magnetic moments and highly spin-polarized electronic structures in these doped systems at E F. The observed decrease of the band gap with the increase in the concentration of Nd doping in LaAlO3 is a suitable technique for harnessing useful spintronic and magnetic devices. Project supported by the DST-SERB, Dy (Grant No. SERB/3586/2013-14), the UGCBSR, FRPS (Grant No. F.30-52/2014), the UGC (New Delhi, India) Inspire Fellowship DST (India), and the Deanship of Scientific Research at King Saud University (Grant No. RPG-VPP-088). M P Ghimire thanks the Alexander von Humboldt Foundation, Germany for the financial support.

    6. Complete active space second order perturbation theory (CASPT2) study of N({sup 2}D) + H{sub 2}O reaction paths on D{sub 1} and D{sub 0} potential energy surfaces: Direct and roaming pathways

      SciTech Connect

      Isegawa, Miho; Liu, Fengyi; Maeda, Satoshi; Morokuma, Keiji

      2014-10-21

      We report reaction paths starting from N({sup 2}D) + H{sub 2}O for doublet spin states, D{sub 0} and D{sub 1}. The potential energy surfaces are explored in an automated fashion using the global reaction route mapping strategy. The critical points and reaction paths have been fully optimized at the complete active space second order perturbation theory level taking all valence electrons in the active space. In addition to direct dissociation pathways that would be dominant, three roaming processes, two roaming dissociation, and one roaming isomerization: (1) H{sub 2}ON → H–O(H)N → H–HON → NO({sup 2}Π) + H{sub 2}, (2) cis-HNOH → HNO–H → H–HNO → NO + H{sub 2}, (3) H{sub 2}NO → H–HNO → HNO–H → trans-HNOH, are confirmed on the D{sub 0} surface.

    7. Simulation and experimental studies of three-dimensional (3D) image reconstruction from insufficient sampling data based on compressed-sensing theory for potential applications to dental cone-beam CT

      NASA Astrophysics Data System (ADS)

      Je, U. K.; Lee, M. S.; Cho, H. S.; Hong, D. K.; Park, Y. O.; Park, C. K.; Cho, H. M.; Choi, S. I.; Woo, T. H.

      2015-06-01

      In practical applications of three-dimensional (3D) tomographic imaging, there are often challenges for image reconstruction from insufficient sampling data. In computed tomography (CT), for example, image reconstruction from sparse views and/or limited-angle (<360°) views would enable fast scanning with reduced imaging doses to the patient. In this study, we investigated and implemented a reconstruction algorithm based on the compressed-sensing (CS) theory, which exploits the sparseness of the gradient image with substantially high accuracy, for potential applications to low-dose, high-accurate dental cone-beam CT (CBCT). We performed systematic simulation works to investigate the image characteristics and also performed experimental works by applying the algorithm to a commercially-available dental CBCT system to demonstrate its effectiveness for image reconstruction in insufficient sampling problems. We successfully reconstructed CBCT images of superior accuracy from insufficient sampling data and evaluated the reconstruction quality quantitatively. Both simulation and experimental demonstrations of the CS-based reconstruction from insufficient data indicate that the CS-based algorithm can be applied directly to current dental CBCT systems for reducing the imaging doses and further improving the image quality.

    8. PAN AIR: A computer program for predicting subsonic or supersonic linear potential flows about arbitrary configurations using a higher order panel method. Volume 1: Theory document (version 3.0)

      NASA Technical Reports Server (NTRS)

      Epton, Michael A.; Magnus, Alfred E.

      1990-01-01

      An outline of the derivation of the differential equation governing linear subsonic and supersonic potential flow is given. The use of Green's Theorem to obtain an integral equation over the boundary surface is discussed. The engineering techniques incorporated in the Panel Aerodynamics (PAN AIR) program (a discretization method which solves the integral equation for arbitrary first order boundary conditions) are then discussed in detail. Items discussed include the construction of the compressibility transformation, splining techniques, imposition of the boundary conditions, influence coefficient computation (including the concept of the finite part of an integral), computation of pressure coefficients, and computation of forces and moments. Principal revisions to version 3.0 are the following: (1) appendices H and K more fully describe the Aerodynamic Influence Coefficient (AIC) construction; (2) appendix L now provides a complete description of the AIC solution process; (3) appendix P is new and discusses the theory for the new FDP module (which calculates streamlines and offbody points); and (4) numerous small corrections and revisions reflecting the MAG module rewrite.

    9. Observer Localization in Multiverse Theories

      NASA Astrophysics Data System (ADS)

      Hutter, Marcus

      2011-11-01

      The progression of theories suggested for our world, from ego- to geo- to helio-centric models to universe and multiverse theories and beyond, shows one tendency: The size of the described worlds increases, with humans being expelled from their center to ever more remote and random locations. If pushed too far, a potential theory of everything (TOE) is actually more a theories of nothing (TON). Indeed such theories have already been developed. I show that including observer localization into such theories is necessary and su_cient to avoid this problem. I develop a quantitative recipe to identify TOEs and distinguish them from TONs and theories in-between. This precisely shows what the problem is with some recently suggested universal TOEs.

    10. New Theory of Flight

      NASA Astrophysics Data System (ADS)

      Hoffman, Johan; Jansson, Johan; Johnson, Claes

      2016-06-01

      We present a new mathematical theory explaining the fluid mechanics of subsonic flight, which is fundamentally different from the existing boundary layer-circulation theory by Prandtl-Kutta-Zhukovsky formed 100 year ago. The new theory is based on our new resolution of d'Alembert's paradox showing that slightly viscous bluff body flow can be viewed as zero-drag/lift potential flow modified by 3d rotational slip separation arising from a specific separation instability of potential flow, into turbulent flow with nonzero drag/lift. For a wing this separation mechanism maintains the large lift of potential flow generated at the leading edge at the price of small drag, resulting in a lift to drag quotient of size 15-20 for a small propeller plane at cruising speed with Reynolds number {Re≈ 107} and a jumbojet at take-off and landing with {Re≈ 108} , which allows flight at affordable power. The new mathematical theory is supported by computed turbulent solutions of the Navier-Stokes equations with a slip boundary condition as a model of observed small skin friction of a turbulent boundary layer always arising for {Re > 106} , in close accordance with experimental observations over the entire range of angle of attacks including stall using a few millions of mesh points for a full wing-body configuration.

    11. Theory of hydromagnetic turbulence

      NASA Technical Reports Server (NTRS)

      Montgomery, D.

      1983-01-01

      The present state of MHD turbulence theory as a possible solar wind research tool is surveyed. The theory is statistical, and does not make statements about individual events. The ensembles considered typically have individual realizations which differ qualitatively, unlike equilibrium statistical mechanics. Most of the theory deals with highly symmetric situations; most of these symmetries have yet to be tested in the solar wind. The applicability of MHD itself to solar wind parameters is highly questionable; yet it has no competitors, as a potentially comprehensive dynamical description. The purpose of solar wind research require sharper articulation. If they are to understand radial turbulent plasma flows from spheres, laboratory experiments and numerical solution of equations of motion may be cheap alternative to spacecraft. If "real life" information is demanded, multiple spacecraft with variable separation may be necessary to go further. The principal emphasis in the theory so far has been on spectral behavior for spatial covariances in wave number space. There is no respectable theory of these for highly anisotropic situations. A rather slow development of theory acts as a brake on justifiable measurement, at this point.

    12. Magnetism and rotation in relativistic field theory

      NASA Astrophysics Data System (ADS)

      Mameda, Kazuya; Yamamoto, Arata

      2016-09-01

      We investigate the analogy between magnetism and rotation in relativistic theory. In nonrelativistic theory, the exact correspondence between magnetism and rotation is established in the presence of an external trapping potential. Based on this, we analyze relativistic rotation under external trapping potentials. A Landau-like quantization is obtained by considering an energy-dependent potential.

    13. Effective theories of universal theories

      DOE PAGES

      Wells, James D.; Zhang, Zhengkang

      2016-01-20

      It is well-known but sometimes overlooked that constraints on the oblique parameters (most notably S and T parameters) are generally speaking only applicable to a special class of new physics scenarios known as universal theories. The oblique parameters should not be associated with Wilson coefficients in a particular operator basis in the effective field theory (EFT) framework, unless restrictions have been imposed on the EFT so that it describes universal theories. Here, we work out these restrictions, and present a detailed EFT analysis of universal theories. We find that at the dimension-6 level, universal theories are completely characterized by 16more » parameters. They are conveniently chosen to be: 5 oblique parameters that agree with the commonly-adopted ones, 4 anomalous triple-gauge couplings, 3 rescaling factors for the h3, hff, hV V vertices, 3 parameters for hV V vertices absent in the Standard Model, and 1 four-fermion coupling of order yf2. Furthermore, all these parameters are defined in an unambiguous and basis-independent way, allowing for consistent constraints on the universal theories parameter space from precision electroweak and Higgs data.« less

    14. Communication Theory.

      ERIC Educational Resources Information Center

      Penland, Patrick R.

      Three papers are presented which delineate the foundation of theory and principles which underlie the research and instructional approach to communications at the Graduate School of Library and Information Science, University of Pittsburgh. Cybernetic principles provide the integration, and validation is based in part on a situation-producing…

    15. Electroweak Theory

      NASA Astrophysics Data System (ADS)

      Paschos, E. A.

      2005-01-01

      The electroweak theory unifies two basic forces of nature: the weak force and electromagnetism. This book is a concise introduction to the structure of the electroweak theory and its applications. It describes the structure and properties of field theories with global and local symmetries, leading to the construction of the standard model. It describes the new particles and processes predicted by the theory, and compares them with experimental results. It also covers neutral currents, the properties of W and Z bosons, the properties of quarks and mesons containing heavy quarks, neutrino oscillations, CP-asymmetries in K, D, and B meson decays, and the search for Higgs particles. Each chapter contains problems, stemming from the long teaching experience of the author, to supplement the text. This will be of great interest to graduate students and researchers in elementary particle physics. Password protected solutions are available to lecturers at www.cambridge.org/9780521860987. Each chapter has an introduction highlighting its contents and giving a historical perspective. Chapters are cross-referenced, interrelating concepts and sections of the book. Contains 49 exercises

    16. Leadership Theories.

      ERIC Educational Resources Information Center

      Sferra, Bobbie A.; Paddock, Susan C.

      This booklet describes various theoretical aspects of leadership, including the proper exercise of authority, effective delegation, goal setting, exercise of control, assignment of responsibility, performance evaluation, and group process facilitation. It begins by describing the evolution of general theories of leadership from historic concepts…

    17. Control Theory.

      ERIC Educational Resources Information Center

      Toso, Robert B.

      2000-01-01

      Inspired by William Glasser's Reality Therapy ideas, Control Theory (CT) is a disciplinary approach that stresses people's ability to control only their own behavior, based on internal motivations to satisfy five basic needs. At one North Dakota high school, CT-trained teachers are the program's best recruiters. (MLH)

    18. Degenerate density perturbation theory

      NASA Astrophysics Data System (ADS)

      Palenik, Mark C.; Dunlap, Brett I.

      2016-09-01

      Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system of Nd degenerate electrons in a harmonic oscillator potential. The order-by-order expansions of both the fractional occupation numbers and unitary transformations within the degenerate subspace are determined by the requirement that a differentiable map exists connecting the initial and perturbed states. Using the X α exchange-correlation (XC) functional, we find an analytic solution for the first-order density and first- through third-order energies as a function of α , with and without a self-interaction correction. The fact that the XC Hessian is not positive definite plays an important role in the behavior of the occupation numbers.

    19. Theory Survey or Survey Theory?

      ERIC Educational Resources Information Center

      Dean, Jodi

      2010-01-01

      Matthew Moore's survey of political theorists in U.S. American colleges and universities is an impressive contribution to political science (Moore 2010). It is the first such survey of political theory as a subfield, the response rate is very high, and the answers to the survey questions provide new information about how political theorists look…

    20. Empirical kinetics and their role in elucidating the utility of transition-state theory to mineral–water reactions. A comment upon, ''Evidence and Potential Implications of Exponential Tails to Concentration Versus Time Plots for the Batch Dissolution of Calcite'' by V. W. Truesdale

      SciTech Connect

      Icenhower, Jonathan P.

      2015-06-23

      Transition-state theory (TST) is a successful theory for understanding many different types of reactions, but its application to mineral-water systems has not been successful, especially as the system approaches saturation with respect to a rate-limiting phase. A number of investigators have proposed alternate frameworks for using the kinetic rate data to construct models of dissolution, including Truesdale (Aquat Geochem, 2015; this issue). This alternate approach has been resisted, in spite of self-evident discrepancies between TST expectations and the data. The failure of TST under certain circumstances is a result of the presence of metastable intermediaries or reaction layers that form on the surface of reacting solids, and these phenomena are not anticipated by the current theory. Furthermore, alternate approaches, such as the shrinking object model advocated by Truesdale, represent a potentially important avenue for advancing the science of dissolution kinetics.

    1. Empirical kinetics and their role in elucidating the utility of transition-state theory to mineral–water reactions. A comment upon, ''Evidence and Potential Implications of Exponential Tails to Concentration Versus Time Plots for the Batch Dissolution of Calcite'' by V. W. Truesdale

      DOE PAGES

      Icenhower, Jonathan P.

      2015-06-23

      Transition-state theory (TST) is a successful theory for understanding many different types of reactions, but its application to mineral-water systems has not been successful, especially as the system approaches saturation with respect to a rate-limiting phase. A number of investigators have proposed alternate frameworks for using the kinetic rate data to construct models of dissolution, including Truesdale (Aquat Geochem, 2015; this issue). This alternate approach has been resisted, in spite of self-evident discrepancies between TST expectations and the data. The failure of TST under certain circumstances is a result of the presence of metastable intermediaries or reaction layers that formmore » on the surface of reacting solids, and these phenomena are not anticipated by the current theory. Furthermore, alternate approaches, such as the shrinking object model advocated by Truesdale, represent a potentially important avenue for advancing the science of dissolution kinetics.« less

    2. Unified theory of nonlinear electrodynamics and gravity

      SciTech Connect

      Torres-Gomez, Alexander; Krasnov, Kirill; Scarinci, Carlos

      2011-01-15

      We describe a class of unified theories of electromagnetism and gravity. The Lagrangian is of the BF type, with a potential for the B field, the gauge group is U(2) (complexified). Given a choice of the potential function the theory is a deformation of (complex) general relativity and electromagnetism, and describes just two propagating polarizations of the graviton and two of the photon. When gravity is switched off the theory becomes the usual nonlinear electrodynamics with a general structure function. The Einstein-Maxwell theory can be recovered by sending some of the parameters of the defining potential to zero, but for any generic choice of the potential the theory is indistinguishable from Einstein-Maxwell at low energies. A real theory is obtained by imposing suitable reality conditions. We also study the spherically-symmetric solution and show how the usual Reissner-Nordstrom solution is recovered.

    3. Merging multireference perturbation and density-functional theories by means of range separation: Potential curves for Be{sub 2}, Mg{sub 2}, and Ca{sub 2}

      SciTech Connect

      Fromager, Emmanuel; Jensen, Hans Joergen Aa.

      2010-02-15

      A rigorous combination of multireference perturbation theory and density functional theory (DFT) is proposed. Based on a range separation of the regular two-electron Coulomb interaction, it combines a short-range density functional with second-order strongly contracted n-electron valence state perturbation theory (sc-NEVPT2). The huge advantage of the sc-NEVPT2 approach is that the density is unchanged through first order due to a generalized-Brillouin-type theorem so that the computationally cumbersome self-consistency contribution of short-range DFT to the second-order energy correction equals zero. The method yields very promising results for the van der Waals systems Be{sub 2}, Mg{sub 2}, and Ca{sub 2}; including the multireference system Be{sub 2}.

    4. Topics in Double Field Theory

      NASA Astrophysics Data System (ADS)

      Kwak, Seung Ki

      The existence of momentum and winding modes of closed string on a torus leads to a natural idea that the field theoretical approach of string theory should involve winding type coordinates as well as the usual space-time coordinates. Recently developed double field theory is motivated from this idea and it implements T-duality manifestly by doubling the coordinates. In this thesis we will mainly focus on the double field theory formulation of different string theories in its low energy limit: bosonic, heterotic, type II and its massive extensions, and N = 1 supergravity theory. In chapter 2 of the thesis we study the equivalence of different formulations of double field theory. There are three different formulations of double field theory: background field E formulation, generalized metric H formulation, and frame field EAM formulation. Starting from the frame field formalism and choosing an appropriate gauge, the equivalence of the three formulations of bosonic theory are explicitly verified. In chapter 3 we construct the double field theory formulation of heterotic strings. The global symmetry enlarges to O( D, D + n) for heterotic strings and the enlarged generalized metric features this symmetry. The structural form of bosonic theory can directly be applied to the heterotic theory with the enlarged generalized metric. In chapter 4 we develop a unified framework of double field theory for type II theories. The Ramond-Ramond potentials fit into spinor representations of the duality group O( D, D) and the theory displays Spin+( D, D) symmetry with its self-duality relation. For a specific form of RR 1-form the theory reduces to the massive deformation of type IIA theory due to Romans. In chapter 5 we formulate the N = 1 supersymmetric extension of double field theory including the coupling to n abelian vector multiplets. This theory features a local O(1, 9 + n) x O(1, 9) tangent space symmetry under which the fermions transform. (Copies available exclusively from

    5. Inflation from asymptotically safe theories

      NASA Astrophysics Data System (ADS)

      Nielsen, Niklas Grønlund; Sannino, Francesco; Svendsen, Ole

      2015-05-01

      We investigate models in which inflation is driven by an ultraviolet safe and interacting scalar sector stemming from a new class of nonsupersymmetric gauge field theories. These new theories, different from generic scalar models, are well defined to arbitrary short distances because of the existence of a controllable ultraviolet interacting fixed point. The scalar couplings at the ultraviolet fixed point and their overall running are predicted by the geometric structure of the underlying theory. We analyze the minimal and nonminimal coupling to gravity of these theories and the consequences for inflation. In the minimal coupling case the theory requires large nonperturbative quantum corrections to the quantum potential for the theory to agree with the data, while in the nonminimal coupling case the perturbative regime in the couplings of the theory is preferred. Requiring the theory to reproduce the observed amplitude of density perturbations constrains the geometric data of the theory such as the number of colors and flavors for generic values of the nonminimal coupling.

    6. Inflation in anisotropic scalar-tensor theories

      NASA Technical Reports Server (NTRS)

      Pimentel, Luis O.; Stein-Schabes, Jaime

      1988-01-01

      The existence of an inflationary phase in anisotropic Scalar-Tensor Theories is investigated by means of a conformal transformation that allows us to rewrite these theories as gravity minimally coupled to a scalar field with a nontrivial potential. The explicit form of the potential is then used and the No Hair Theorem concludes that there is an inflationary phase in all open or flat anisotropic spacetimes in these theories. Several examples are constructed where the effect becomes manifest.

    7. Infrared Issues in Graviton Higgs Theory

      NASA Astrophysics Data System (ADS)

      Bhattacharjee, Srijit; Majumdar, Parthasarathi

      2015-01-01

      We investigate the one-loop infrared behaviour of the effective potential in minimally coupled graviton Higgs theory in Minkowski background. The gravitational analogue of one loop Coleman Weinberg effective potential turns out to be complex, the imaginary part indicating an infrared instability. This instability is traced to a tachyonic pole in the graviton propagator for constant Higgs fields. Physical implications of this behaviour are studied. We also discuss physical differences between gauge theories coupled to Higgs fields and graviton Higgs theory.

    8. Optimality theory in phonological acquisition.

      PubMed

      Barlow, J A; Gierut, J A

      1999-12-01

      This tutorial presents an introduction to the contemporary linguistic framework known as optimality theory (OT). The basic assumptions of this constraint-based theory as a general model of grammar are first outlined, with formal notation being defined and illustrated. Concepts unique to the theory, including "emergence of the unmarked," are also described. OT is then examined more specifically within the context of phonological acquisition. The theory is applied in descriptions of children's common error patterns, observed inter- and intrachild variation, and productive change over time. The particular error patterns of fronting, stopping, final-consonant deletion, and cluster simplification are considered from an OT perspective. The discussion concludes with potential clinical applications and extensions of the theory to the diagnosis and treatment of children with functional phonological disorders.

    9. Vector theories in cosmology

      SciTech Connect

      Esposito-Farese, Gilles; Pitrou, Cyril; Uzan, Jean-Philippe

      2010-03-15

      This article provides a general study of the Hamiltonian stability and the hyperbolicity of vector field models involving both a general function of the Faraday tensor and its dual, f(F{sup 2},FF-tilde), as well as a Proca potential for the vector field, V(A{sup 2}). In particular it is demonstrated that theories involving only f(F{sup 2}) do not satisfy the hyperbolicity conditions. It is then shown that in this class of models, the cosmological dynamics always dilutes the vector field. In the case of a nonminimal coupling to gravity, it is established that theories involving Rf(A{sup 2}) or Rf(F{sup 2}) are generically pathologic. To finish, we exhibit a model where the vector field is not diluted during the cosmological evolution, because of a nonminimal vector field-curvature coupling which maintains second-order field equations. The relevance of such models for cosmology is discussed.

    10. Redox theory of aging

      PubMed Central

      Jones, Dean P.

      2015-01-01

      Metazoan genomes encode exposure memory systems to enhance survival and reproductive potential by providing mechanisms for an individual to adjust during lifespan to environmental resources and challenges. These systems are inherently redox networks, arising during evolution of complex systems with O2 as a major determinant of bioenergetics, metabolic and structural organization, defense, and reproduction. The network structure decreases flexibility from conception onward due to differentiation and cumulative responses to environment (exposome). The redox theory of aging is that aging is a decline in plasticity of genome–exposome interaction that occurs as a consequence of execution of differentiation and exposure memory systems. This includes compromised mitochondrial and bioenergetic flexibility, impaired food utilization and metabolic homeostasis, decreased barrier and defense capabilities and loss of reproductive fidelity and fecundity. This theory accounts for hallmarks of aging, including failure to maintain oxidative or xenobiotic defenses, mitochondrial integrity, proteostasis, barrier structures, DNA repair, telomeres, immune function, metabolic regulation and regenerative capacity. PMID:25863726

    11. Partition density functional theory

      NASA Astrophysics Data System (ADS)

      Nafziger, Jonathan

      Partition density functional theory (PDFT) is a method for dividing a molecular electronic structure calculation into fragment calculations. The molecular density and energy corresponding to Kohn Sham density-functional theory (KS-DFT) may be exactly recovered from these fragments. Each fragment acts as an isolated system except for the influence of a global one-body 'partition' potential which deforms the fragment densities. In this work, the developments of PDFT are put into the context of other fragment-based density functional methods. We developed three numerical implementations of PDFT: One within the NWChem computational chemistry package using basis sets, and the other two developed from scratch using real-space grids. It is shown that all three of these programs can exactly reproduce a KS-DFT calculation via fragment calculations. The first of our in-house codes handles non-interacting electrons in arbitrary one-dimensional potentials with any number of fragments. This code is used to explore how the exact partition potential changes for different partitionings of the same system and also to study features which determine which systems yield non-integer PDFT occupations and which systems are locked into integer PDFT occupations. The second in-house code, CADMium, performs real-space calculations of diatomic molecules. Features of the exact partition potential are studied for a variety of cases and an analytical formula determining singularities in the partition potential is derived. We introduce an approximation for the non-additive kinetic energy and show how this quantity can be computed exactly. Finally a PDFT functional is developed to address the issues of static correlation and delocalization errors in approximations within DFT. The functional is applied to the dissociation of H2 + and H2.

    12. Comparison of satellite theories

      NASA Technical Reports Server (NTRS)

      Hertz, H. G.

      1972-01-01

      The accuracy of five mathematical models in computing a nominal orbit for the Vanguard 2 satellite by using a position velocity vector is considered. Either numerical integration or analytical theories are used in all models as well as the same force model that corresponds to a potential with the zonal harmonics to order four. The amounts of spread in the values of the total energy and the z-component of the angular momentum for a set of times are considered as measures of accuracy.

    13. Probing the Adsorption Behavior of 4,5-Diazafluoren-9-one and Its Schiff Base Derivatives on SIlver and Gold Nanosurfaces Using Raman Spectroscopy, Density Functional Theory and Potential Energy Distribution Calculations

      NASA Astrophysics Data System (ADS)

      McCoy, Rhonda Patrice

      4,5-Diazafluoren-9-one (DAFO) is an aromatic ketone synthesized by oxidizing 1,10-phenanthroline with potassium permanganate. In this present study, the Raman spectra of DAFO in the solid and solution states were recorded in the 100-2000 cm-1 spectral region using 1064, 633, 532, and 514 nm excitation sources. A normal mode analysis of DAFO was performed using density functional theory; the BLYP and B3LYP functionals, each with the 6-31G(d) and 6-311(d) basis sets were employed. The fundamental modes on the Raman spectrum of DAFO were assigned with the appropriate symmetry element using the BLYP functional and 6-31G(d) basis set. The vibrational modes were described and quantified by potential energy distribution calculations. The Raman frequencies for the solid and solution spectra were compared; the observed frequency shifts are attributed to hydrogen bonding or dipole-dipole interactions occurring between the solvent and DAFO ligand. To further assess solute-solvent interactions the UV-vis spectra of DAFO was obtained in hydrogen bonding, polar aprotic, and non-polar solvents. The fine structure of the band observed at lambda max becomes more resolved as solvent polarity decreases, therefore confirming solute-solvent interactions in polar solvents. A silver complex of DAFO was synthesized with the intent of understanding how coordination affected the Raman frequencies. The bands assigned to pyridine ring bending, nu(C=N), and nu(C=O) were shifted because of coordination. These shifts have been attributed to the molecule being perturbed because of coordination. Therefore, the Ag-DAFO complex was analyzed by X-Ray diffraction and the molecular geometries of the free and coordinated ligand were compared. The resolved crystalline structure revealed the silver ion coordinated DAFO using the lone pairs of electrons from the nitrogens in the pyridine ring. Analysis of the molecular geometry revealed the C=O bond increases in double bond character and the C5-C14 bond

    14. Ab initio theory of concentration fluctuations in random alloys

      SciTech Connect

      Stocks, G.M.; Nicholson, D.M.; Gyorffy, B.L.; Wadsworth, J.S.

      1986-01-01

      This document consists of equations for the electronic mean field theory, electronic grand potential, Feynman-Pierles variational theorem, self-consistent KKR-CPa, KKR-CPA theory of direct correlation functions, first-principles Landau theory, and first-principles Cahn-Hilliard theory.

    15. Search for potential minimum positions in metal-organic hybrids, (C2H5NH3)2CuCl4 and (C6H5CH2CH2NH3)2CuCl4, by using density functional theory

      NASA Astrophysics Data System (ADS)

      Suprayoga, E.; Nugroho, A. A.; Polyakov, A. O.; Palstra, T. T. M.; Watanabe, I.

      2014-12-01

      The ab-initio density functional theory analysis was applied to metal-organic hybrids, (C2H5NH3)2CuCl4 (EA) and (C6H5CH2CH2NH3)2CuCl4 (PEA), in order to estimate possible muons stopping positions. Six potential minimum positions and eight ones were revealed in PA and PEA, respectively. Those potential minimum positions can be regarded as initial stopping positions of injected muons. All of expected potential minimum points in EA were near and around the apical Cl and the CuCl2 plane of the CuCl6 octahedra. Instead, in the case of PEA, two of eight positions were close to the phenyl ring giving a possibility that there would be muon states which couple surrounding electrons via a radical formation.

    16. Generalized Brans-Dicke theories

      SciTech Connect

      De Felice, Antonio; Tsujikawa, Shinji E-mail: shinji@rs.kagu.tus.ac.jp

      2010-07-01

      In Brans-Dicke theory a non-linear self interaction of a scalar field φ allows a possibility of realizing the late-time cosmic acceleration, while recovering the General Relativistic behavior at early cosmological epochs. We extend this to more general modified gravitational theories in which a de Sitter solution for dark energy exists without using a field potential. We derive a condition for the stability of the de Sitter point and study the background cosmological dynamics of such theories. We also restrict the allowed region of model parameters from the demand for the avoidance of ghosts and instabilities. A peculiar evolution of the field propagation speed allows us to distinguish those theories from the ΛCDM model.

    17. Information: theory, brain, and behavior.

      PubMed

      Jensen, Greg; Ward, Ryan D; Balsam, Peter D

      2013-11-01

      In the 65 years since its formal specification, information theory has become an established statistical paradigm, providing powerful tools for quantifying probabilistic relationships. Behavior analysis has begun to adopt these tools as a novel means of measuring the interrelations between behavior, stimuli, and contingent outcomes. This approach holds great promise for making more precise determinations about the causes of behavior and the forms in which conditioning may be encoded by organisms. In addition to providing an introduction to the basics of information theory, we review some of the ways that information theory has informed the studies of Pavlovian conditioning, operant conditioning, and behavioral neuroscience. In addition to enriching each of these empirical domains, information theory has the potential to act as a common statistical framework by which results from different domains may be integrated, compared, and ultimately unified. PMID:24122456

    18. Information: theory, brain, and behavior.

      PubMed

      Jensen, Greg; Ward, Ryan D; Balsam, Peter D

      2013-11-01

      In the 65 years since its formal specification, information theory has become an established statistical paradigm, providing powerful tools for quantifying probabilistic relationships. Behavior analysis has begun to adopt these tools as a novel means of measuring the interrelations between behavior, stimuli, and contingent outcomes. This approach holds great promise for making more precise determinations about the causes of behavior and the forms in which conditioning may be encoded by organisms. In addition to providing an introduction to the basics of information theory, we review some of the ways that information theory has informed the studies of Pavlovian conditioning, operant conditioning, and behavioral neuroscience. In addition to enriching each of these empirical domains, information theory has the potential to act as a common statistical framework by which results from different domains may be integrated, compared, and ultimately unified.

    19. Universities as Theory Z Organizations.

      ERIC Educational Resources Information Center

      McQuillen, Charles D.

      1982-01-01

      Contrasts in the approaches of a Japanese company and the American university to management development provide the basis for a discussion of Theory Z's potential application to faculty affairs. Among the issues discussed are the tenure and promotion system, collegial decision making and responsibility, faculty development and incentives, and…

    20. Quantum theory of gravity

      SciTech Connect

      Christensen, S.M.

      1984-01-01

      The book of essay entitled Quantum Theory of Gravity, edited by Steven M. Christensen is reviewed. The book contains over thirty papers dealing with the subject of the unification of quantum field theory and general relativity theory. Contributions include discussions of non-Abelian gauge theories, supersymmetry, issues in renormalization and quantization and matters related to the interpretation of theories.

    1. Applications of catastrophe theory in mechanics

      NASA Technical Reports Server (NTRS)

      Buoncristiani, M.; Webb, G. R.

      1976-01-01

      A method, using Thom's classification of catastrophes, is described for the analysis of stability of systems whose static behavior is derived from a potential function. Examination of the stability of singular points of potential functions serves to illustrate the nature of the elementary catastrophes which also arise in nonconservative dynamical systems as well as in the static case of potential theory.

    2. String Theory and M-Theory

      NASA Astrophysics Data System (ADS)

      Becker, Katrin; Becker, Melanie; Schwarz, John H.

      String theory is one of the most exciting and challenging areas of modern theoretical physics. This book guides the reader from the basics of string theory to recent developments. It introduces the basics of perturbative string theory, world-sheet supersymmetry, space-time supersymmetry, conformal field theory and the heterotic string, before describing modern developments, including D-branes, string dualities and M-theory. It then covers string geometry and flux compactifications, applications to cosmology and particle physics, black holes in string theory and M-theory, and the microscopic origin of black-hole entropy. It concludes with Matrix theory, the AdS/CFT duality and its generalizations. This book is ideal for graduate students and researchers in modern string theory, and will make an excellent textbook for a one-year course on string theory. It contains over 120 exercises with solutions, and over 200 homework problems with solutions available on a password protected website for lecturers at www.cambridge.org/9780521860697. Comprehensive coverage of topics from basics of string theory to recent developments Ideal textbook for a one-year course in string theory Includes over 100 exercises with solutions Contains over 200 homework problems with solutions available to lecturers on-line

    3. Mahatma Gandhi's Theory of Nonviolent Communication.

      ERIC Educational Resources Information Center

      Bode, Robert A.

      In this paper, an attempt is made to reveal from Gandhi's thoughts, life, and work a nonviolent communication theory. The revelation of such a theory of nonviolent communication has the potential to add substantially to the understanding of what may bring about greater communal harmony in a variety of communication contexts, and the ability to…

    4. Grounded theory, feminist theory, critical theory: toward theoretical triangulation.

      PubMed

      Kushner, Kaysi Eastlick; Morrow, Raymond

      2003-01-01

      Nursing and social science scholars have examined the compatibility between feminist and grounded theory traditions in scientific knowledge generation, concluding that they are complementary, yet not without certain tensions. This line of inquiry is extended to propose a critical feminist grounded theory methodology. The construction of symbolic interactionist, feminist, and critical feminist variants of grounded theory methodology is examined in terms of the presuppositions of each tradition and their interplay as a process of theoretical triangulation.

    5. [Do the glutamate excitotoxicity theory and potential free radicals implication in schizophrenia aetiopathogenesis provide a new enlightenment to links between: genome, environment and biology in the determinism of that disorder?].

      PubMed

      Nguimfack Mbodie, P C

      2002-01-01

      The aetiopathogenesis of schizophrenia constitutes nowadays one of the major points of interest for researchers on this cosmopolitan disorder which involves about 1% of the world population and which significantly alters the social functioning of the individual. Numerous studies have focused on the role played by genome, environmental factors and biology in the development of symptoms. The neurodevelopmental theory is an illustration with the perinatal period considered as the main provider of environmental factors (hypertension, infections, bleedings during pregnancy, acute and chronic fetal distress.). Many authors found significant associations between such factors, the occurrence of brain lesions and finally schizophrenic symptoms. Although no convincing genetic model had been established to date for schizophrenia, nevertheless it appears that a predisposition not inheritable under the mendelian mode exists and authors showed that disease gets more and more severe over schizophrenic descendants. The risk to be schizophrenic being a first degree relative of the schizophrenic person is about ten time superior than in general population. Indeed, this risk is also about ten time superior in biological parents of schizophrenic adoptees than in biological parents of healthy adoptees. Studies done in monozygotic comparing to dizygotic twins are in favour of an important role played by genetic factors more than socioeducational or psychological factors. Concerning biology, the dopaminergic hypothesis remains shared by numerous authors although direct links with incriminated factors are not well established. Now is suspected the glutamate excitotoxicity with implication of free radicals in schizophrenia. These free radicals are products of various enzymatic activations led by overstimulation of post synaptic receptors (NMDA and AMPA) by the excess glutamate. Therefore, according to that concept, some amino acids as glutamate and derivatives could have through free

    6. Foundations for a theory of gravitation theories

      NASA Technical Reports Server (NTRS)

      Thorne, K. S.; Lee, D. L.; Lightman, A. P.

      1972-01-01

      A foundation is laid for future analyses of gravitation theories. This foundation is applicable to any theory formulated in terms of geometric objects defined on a 4-dimensional spacetime manifold. The foundation consists of (1) a glossary of fundamental concepts; (2) a theorem that delineates the overlap between Lagrangian-based theories and metric theories; (3) a conjecture (due to Schiff) that the Weak Equivalence Principle implies the Einstein Equivalence Principle; and (4) a plausibility argument supporting this conjecture for the special case of relativistic, Lagrangian-based theories.

    7. On quantum potential dynamics

      NASA Astrophysics Data System (ADS)

      Goldstein, Sheldon; Struyve, Ward

      2015-01-01

      Non-relativistic de Broglie-Bohm theory describes particles moving under the guidance of the wave function. In de Broglie's original formulation, the particle dynamics is given by a first-order differential equation. In Bohm's reformulation, it is given by Newton's law of motion with an extra potential that depends on the wave function—the quantum potential—together with a constraint on the possible velocities. It was recently argued, mainly by numerical simulations, that relaxing this velocity constraint leads to a physically untenable theory. We provide further evidence for this by showing that for various wave functions the particles tend to escape the wave packet. In particular, we show that for a central classical potential and bound energy eigenstates the particle motion is often unbounded. This work seems particularly relevant for ways of simulating wave function evolution based on Bohm's formulation of the de Broglie-Bohm theory. Namely, the simulations may become unstable due to deviations from the velocity constraint.

    8. Concerning interpretations of activity theory.

      PubMed

      Mironenko, Irina A

      2013-09-01

      Activity theory (AT) is the most recognised part of Russian psychology outside Russia. However the general view of AT in international science is rather unilateral, lacking substantial aspects and areas necessary for proper understanding. This article is aimed at expanding the image of AT dominant in the mainstream which reduces the AT trend to A.N. Leontiev's theory. This reduction impoverishes the creative potentialities of the trend, and decreases the ability of AT to contribute to international science. We aim to reveal that AT is not limited to Leontiev's approach, to explain which ideas of the founders of AT, S.L. Rubinstein and L.S. Vygotsky, were pursued and which were rejected by A.N. Leontiev, and to assess another important contribution to the AT trend - the theory of B.G. Ananiev, where the ideas of AT's founders were developed which were not succeeded by A.N. Leontiev. Historical causes and consequences of the general reduction of the image of AT in the mainstream to Leontiev's theory are considered: why the discrepancies between views of Rubinstein, Vygotsky and Leontiev were hardly ever discussed in public and why other theories contemporary to Leontiev's theory were never given account appropriate to their value in Russia and remain almost unknown abroad. PMID:23512520

    9. Concerning interpretations of activity theory.

      PubMed

      Mironenko, Irina A

      2013-09-01

      Activity theory (AT) is the most recognised part of Russian psychology outside Russia. However the general view of AT in international science is rather unilateral, lacking substantial aspects and areas necessary for proper understanding. This article is aimed at expanding the image of AT dominant in the mainstream which reduces the AT trend to A.N. Leontiev's theory. This reduction impoverishes the creative potentialities of the trend, and decreases the ability of AT to contribute to international science. We aim to reveal that AT is not limited to Leontiev's approach, to explain which ideas of the founders of AT, S.L. Rubinstein and L.S. Vygotsky, were pursued and which were rejected by A.N. Leontiev, and to assess another important contribution to the AT trend - the theory of B.G. Ananiev, where the ideas of AT's founders were developed which were not succeeded by A.N. Leontiev. Historical causes and consequences of the general reduction of the image of AT in the mainstream to Leontiev's theory are considered: why the discrepancies between views of Rubinstein, Vygotsky and Leontiev were hardly ever discussed in public and why other theories contemporary to Leontiev's theory were never given account appropriate to their value in Russia and remain almost unknown abroad.

    10. The Nonlinear Field Space Theory

      NASA Astrophysics Data System (ADS)

      Mielczarek, Jakub; Trześniewski, Tomasz

      2016-08-01

      In recent years the idea that not only the configuration space of particles, i.e. spacetime, but also the corresponding momentum space may have nontrivial geometry has attracted significant attention, especially in the context of quantum gravity. The aim of this letter is to extend this concept to the domain of field theories, by introducing field spaces (i.e. phase spaces of field values) that are not affine spaces. After discussing the motivation and general aspects of our approach we present a detailed analysis of the prototype (quantum) Nonlinear Field Space Theory of a scalar field on the Minkowski background. We show that the nonlinear structure of a field space leads to numerous interesting predictions, including: non-locality, generalization of the uncertainty relations, algebra deformations, constraining of the maximal occupation number, shifting of the vacuum energy and renormalization of the charge and speed of propagation of field excitations. Furthermore, a compact field space is a natural way to implement the "Principle of finiteness" of physical theories, which once motivated the Born-Infeld theory. Thus the presented framework has a variety of potential applications in the theories of fundamental interactions (e.g. quantum gravity), as well as in condensed matter physics (e.g. continuous spin chains), and can shed new light on the issue of divergences in quantum field theories.

    11. PAN AIR: A Computer Program for Predicting Subsonic or Supersonic Linear Potential Flows About Arbitrary Configurations Using a Higher Order Panel Method. Volume 1; Theory Document (Version 1.1)

      NASA Technical Reports Server (NTRS)

      Magnus, Alfred E.; Epton, Michael A.

      1981-01-01

      An outline of the derivation of the differential equation governing linear subsonic and supersonic potential flow is given. The use of Green's Theorem to obtain an integral equation over the boundary surface is discussed. The engineering techniques incorporated in the PAN AIR (Panel Aerodynamics) program (a discretization method which solves the integral equation for arbitrary first order boundary conditions) are then discussed in detail. Items discussed include the construction of the compressibility transformations, splining techniques, imposition of the boundary conditions, influence coefficient computation (including the concept of the finite part of an integral), computation of pressure coefficients, and computation of forces and moments.

    12. Gaussian effective potential: Quantum mechanics

      NASA Astrophysics Data System (ADS)

      Stevenson, P. M.

      1984-10-01

      We advertise the virtues of the Gaussian effective potential (GEP) as a guide to the behavior of quantum field theories. Much superior to the usual one-loop effective potential, the GEP is a natural extension of intuitive notions familiar from quantum mechanics. A variety of quantum-mechanical examples are studied here, with an eye to field-theoretic analogies. Quantum restoration of symmetry, dynamical mass generation, and "quantum-mechanical resuscitation" are among the phenomena discussed. We suggest how the GEP could become the basis of a systematic approximation procedure. A companion paper will deal with scalar field theory.

    13. Deriving quantum theory from its local structure and reversibility.

      PubMed

      de la Torre, Gonzalo; Masanes, Lluís; Short, Anthony J; Müller, Markus P

      2012-08-31

      We investigate the class of physical theories with the same local structure as quantum theory but potentially different global structure. It has previously been shown that any bipartite correlations generated by such a theory can be simulated in quantum theory but that this does not hold for tripartite correlations. Here we explore whether imposing an additional constraint on this space of theories-that of dynamical reversibility-will allow us to recover the global quantum structure. In the particular case in which the local systems are identical qubits, we show that any theory admitting at least one continuous reversible interaction must be identical to quantum theory.

    14. Boundary Layer Theory. Part 1; Laminar Flows

      NASA Technical Reports Server (NTRS)

      Schlichting, H.

      1949-01-01

      The purpose of this presentation is to give you a survey of a field of aerodynamics which has for a number of years been attracting an ever growing interest. The subject is the theory of flows with friction, and, within that field, particularly the theory of friction layers, or boundary layers. As you know, a great many considerations of aerodynamics are based on the so-called ideal fluid, that is, the frictionless incompressible fluid. By neglect of compressibility and friction the extensive mathematical theory of the ideal fluid (potential theory) has been made possible.

    15. Quantum dynamics of H2, D2, and HD in the small dodecahedral cage of clathrate hydrate: evaluating H2-water nanocage interaction potentials by comparison of theory with inelastic neutron scattering experiments.

      PubMed

      Xu, Minzhong; Sebastianelli, Francesco; Bacić, Zlatko

      2008-06-28

      We have performed rigorous quantum five-dimensional (5D) calculations and analysis of the translation-rotation (T-R) energy levels of one H(2), D(2), and HD molecule inside the small dodecahedral (H(2)O)(20) cage of the structure II clathrate hydrate, which was treated as rigid. The H(2)- cage intermolecular potential energy surface (PES) used previously in the molecular dynamics simulations of the hydrogen hydrates [Alavi et al., J. Chem. Phys. 123, 024507 (2005)] was employed. This PES, denoted here as SPC/E, combines an effective, empirical water-water pair potential [Berendsen et al., J. Phys. Chem. 91, 6269 (1987)] and electrostatic interactions between the partial charges placed on H(2)O and H(2). The 5D T-R eigenstates of HD were calculated also on another 5D H(2)-cage PES denoted PA-D, used by us earlier to investigate the quantum T-R dynamics of H(2) and D(2) in the small cage [Xu et al., J. Phys. Chem. B 110, 24806 (2006)]. In the PA-D PES, the hydrogen-water pair potential is described by the ab initio 5D PES of the isolated H(2)-H(2)O dimer. The quality of the SPC/E and the PA-D H(2)-cage PESs was tested by direct comparison of the T-R excitation energies calculated on them to the results of two recent inelastic neutron scattering (INS) studies of H(2) and HD inside the small clathrate cage. The translational fundamental and overtone excitations, as well as the triplet splittings of the j=0-->j=1 rotational transitions, of H(2) and HD in the small cage calculated on the SPC/E PES agree very well with the INS results and represent a significant improvement over the results computed on the PA-D PES. Our calculations on the SPC/E PES also make predictions about several spectroscopic observables for the encapsulated H(2), D(2), and HD, which have not been measured yet. PMID:18601373

    16. Theories and Modes

      ERIC Educational Resources Information Center

      Apsche, Jack A.

      2005-01-01

      In his work on the Theory of Modes, Beck (1996) suggested that there were flaws with his cognitive theory. He suggested that though there are shortcomings to his cognitive theory, there were not similar shortcomings to the practice of Cognitive Therapy. The author suggests that if there are shortcomings to cognitive theory the same shortcomings…

    17. Double field theory inspired cosmology

      SciTech Connect

      Wu, Houwen; Yang, Haitang E-mail: hyanga@scu.edu.cn

      2014-07-01

      Double field theory proposes a generalized spacetime action possessing manifest T-duality on the level of component fields. We calculate the cosmological solutions of double field theory with vanishing Kalb-Ramond field. It turns out that double field theory provides a more consistent way to construct cosmological solutions than the standard string cosmology. We construct solutions for vanishing and non-vanishing symmetry preserving dilaton potentials. The solutions assemble the pre- and post-big bang evolutions in one single line element. Our results show a smooth evolution from an anisotropic early stage to an isotropic phase without any special initial conditions in contrast to previous models. In addition, we demonstrate that the contraction of the dual space automatically leads to both an inflation phase and a decelerated expansion of the ordinary space during different evolution stages.

    18. Quantum Theory is an Information Theory

      NASA Astrophysics Data System (ADS)

      D'Ariano, Giacomo M.; Perinotti, Paolo

      2016-03-01

      In this paper we review the general framework of operational probabilistic theories (OPT), along with the six axioms from which quantum theory can be derived. We argue that the OPT framework along with a relaxed version of five of the axioms, define a general information theory. We close the paper with considerations about the role of the observer in an OPT, and the interpretation of the von Neumann postulate and the Schrödinger-cat paradox.

    19. Nanoparticle ζ -potentials.

      PubMed

      Doane, Tennyson L; Chuang, Chi-Hung; Hill, Reghan J; Burda, Clemens

      2012-03-20

      For over half a century, alternating electric fields have been used to induce particle transport, furnishing the ζ-potential of analytes with sizes ranging from a few nanometers to several micrometers. Concurrent advances in nanotechnology have provided new materials for catalysis, self-assembly, and biomedical applications, all of which benefit from a thorough understanding of particle surface charge. Therefore, the measurement of the ζ-potential via electrophoretic light scattering (ELS) has become essential for nanoparticle (NP) research. However, the interpretation of NP electrophoretic mobility, especially that of ligand-coated NPs, can be a complex undertaking. Despite the inherent intricacy of these data, key concepts from colloidal science can help to distill valuable information from ELS. In this Account, we adopt PEGylated Au NPs as an illustrative example to explore extensions of the classical theories of Smoluchowski, Hückel, and Henry to more contemporary theories for ligand-coated NP systems such as those from Ohshima, and Hill, Saville, and Russel. First, we review the basic experimental considerations necessary to understand NP electrophoretic mobility, identifying when O'Brien and White's numerical solution of the standard electrokinetic model should be adopted over Henry's closed-form analytical approximation. Next, we explore recent developments in the theory of ligand-coated particle electrophoresis, and how one can furnish accurate and meaningful relationships between measured NP mobility, ζ-potential, and surface charge. By identifying key ligand-coated NP parameters (e.g., coating thickness, permeability, molecular mass, and hydrodynamic segment size), we present a systematic method for quantitatively interpreting NP electrophoretic mobility. In addition to reviewing theoretical foundations, we describe our recent results that examine how the unique surface curvature of NPs alters and controls their properties. These data provide

    20. Teaching Theory X and Theory Y in Organizational Communication

      ERIC Educational Resources Information Center

      Noland, Carey

      2014-01-01

      The purpose of the activity described here is to integrate McGregor's Theory X and Theory Y into a group application: design a syllabus that embodies either Theory X or Theory Y tenets. Students should be able to differentiate between Theory X and Theory Y, create a syllabus based on Theory X or Theory Y tenets, evaluate the different syllabi…

    1. Unsteady lifting-line theory with applications

      NASA Technical Reports Server (NTRS)

      Ahmadi, A. R.; Widnall, S. E.

      1982-01-01

      Unsteady lifting-line theory is developed for a flexible unswept wing of large aspect ratio oscillating at low frequency in inviscid incompressible flow. The theory is formulated in terms of the acceleration potential and treated by the method of matched asymptotic expansions. The wing displacements are prescribed and the pressure field, airloads, and unsteady induced downwash are obtained in closed form. Sample numerical calculations are presented. The present work identifies and resolves errors in the unsteady lifting-line theory of James and points out a limitation in that of Van Holten. Comparison of the results of Reissner's approximate unsteady lifting-surface theory with those of the present work shows favorable agreement. The present work thus provides some formal justification for Reissner's ad hoc theory. For engineering purposes, the region of applicability of the theory in the reduced frequency-aspect ratio domain is identified approximately and found to cover most cases of practical interest.

    2. Perturbation theory in electron diffraction

      NASA Astrophysics Data System (ADS)

      Bakken, L. N.; Marthinsen, K.; Hoeier, R.

      1992-12-01

      The Bloch-wave approach is used for discussing multiple inelastic electron scattering and higher-order perturbation theory in inelastic high-energy electron diffraction. In contrast to previous work, the present work describes three-dimensional diffraction so that higher-order Laue zone (HOLZ) effects are incorporated. Absorption is included and eigenvalues and eigenvectors are calculated from a structure matrix with the inclusion of an absorptive potential. Centrosymmetric as well as non-centrosymmetric crystal structures are allowed. An iteration method with a defined generalized propagation function for solving the inelastic coupling equations is described. It is shown that a similar iteration method with the same propagation function can be used for obtaining higher-order perturbation terms for the wave-function when a perturbation is added to the crystal potential. Finally, perturbation theory by matrix calculations when a general perturbation is added to the structure matrix is considered.

    3. AeroDyn Theory Manual

      SciTech Connect

      Moriarty, P. J.; Hansen, A. C.

      2005-01-01

      AeroDyn is a set of routines used in conjunction with an aeroelastic simulation code to predict the aerodynamics of horizontal axis wind turbines. These subroutines provide several different models whose theoretical bases are described in this manual. AeroDyn contains two models for calculating the effect of wind turbine wakes: the blade element momentum theory and the generalized dynamic-wake theory. Blade element momentum theory is the classical standard used by many wind turbine designers and generalized dynamic wake theory is a more recent model useful for modeling skewed and unsteady wake dynamics. When using the blade element momentum theory, various corrections are available for the user, such as incorporating the aerodynamic effects of tip losses, hub losses, and skewed wakes. With the generalized dynamic wake, all of these effects are automatically included. Both of these methods are used to calculate the axial induced velocities from the wake in the rotor plane. The user also has the option of calculating the rotational induced velocity. In addition, AeroDyn contains an important model for dynamic stall based on the semi-empirical Beddoes-Leishman model. This model is particularly important for yawed wind turbines. Another aerodynamic model in AeroDyn is a tower shadow model based on potential flow around a cylinder and an expanding wake. Finally, AeroDyn has the ability to read several different formats of wind input, including single-point hub-height wind files or multiple-point turbulent winds.

    4. Generalizability Theory and Classical Test Theory

      ERIC Educational Resources Information Center

      Brennan, Robert L.

      2011-01-01

      Broadly conceived, reliability involves quantifying the consistencies and inconsistencies in observed scores. Generalizability theory, or G theory, is particularly well suited to addressing such matters in that it enables an investigator to quantify and distinguish the sources of inconsistencies in observed scores that arise, or could arise, over…

    5. Solution of the dilaton problem in open bosonic string theories

      SciTech Connect

      Bern, Z. ); Dunbar, D.C. )

      1991-01-01

      One of the most remarkable features of string theories is that they seem to provide a framework for a consistent theory of quantum gravity which is unified with all other forces. String theories fall into the two basic, a priori equally interesting, categories of open and closed string theories. For the past five years virtually all attention has been focused on purely closed string theories even though the reincarnation of string theory began with the discovery of anomaly cancellation and finiteness in the Green-Schwarz open superstring. It is the authors' purpose in this essay to rekindle interest in open string theories as potential theories of nature, including gravity. All string theories naively contain a massless dilaton which couples with the strength of gravity in direct violation of experiment. They present a simple mechanism for giving the dilaton a mass in unoriented open bosonic string theories.

    6. String theory in electromagnetic fields

      NASA Astrophysics Data System (ADS)

      Ambjørn, Jan; Makeenko, Yuri M.; Semenoff, Gordon W.; Szabo, Richard J.

      2003-02-01

      A review of various aspects of superstrings in background electromagnetic fields is presented. Topics covered include the Born-Infeld action, spectrum of open strings in background gauge fields, the Schwinger mechanism, finite-temperature formalism and Hagedorn behaviour in external fields, Debye screening, D-brane scattering, thermodynamics of D-branes, and noncommutative field and string theories on D-branes. The electric field instabilities are emphasized throughout and contrasted with the case of magnetic fields. A new derivation of the velocity-dependent potential between moving D-branes is presented, as is a new result for the velocity corrections to the one-loop thermal effective potential.

    7. Yukawa particles in a confining potential

      SciTech Connect

      Girotto, Matheus Levin, Yan; Santos, Alexandre P. dos; Colla, Thiago

      2014-07-07

      We study the density distribution of repulsive Yukawa particles confined by an external potential. In the weak coupling limit, we show that the mean-field theory is able to accurately account for the particle distribution. In the strong coupling limit, the correlations between the particles become important and the mean-field theory fails. For strongly correlated systems, we construct a density functional theory which provides an excellent description of the particle distribution, without any adjustable parameters.

    8. PT-symmetric quantum theory

      NASA Astrophysics Data System (ADS)

      Bender, Carl M.

      2015-07-01

      The average quantum physicist on the street would say that a quantum-mechanical Hamiltonian must be Dirac Hermitian (invariant under combined matrix transposition and complex conjugation) in order to guarantee that the energy eigenvalues are real and that time evolution is unitary. However, the Hamiltonian H = p2 + ix3, which is obviously not Dirac Hermitian, has a positive real discrete spectrum and generates unitary time evolution, and thus it defines a fully consistent and physical quantum theory. Evidently, the axiom of Dirac Hermiticity is too restrictive. While H = p2 + ix3 is not Dirac Hermitian, it is PT symmetric; that is, invariant under combined parity P (space reflection) and time reversal T. The quantum mechanics defined by a PT-symmetric Hamiltonian is a complex generalization of ordinary quantum mechanics. When quantum mechanics is extended into the complex domain, new kinds of theories having strange and remarkable properties emerge. In the past few years, some of these properties have been verified in laboratory experiments. A particularly interesting PT-symmetric Hamiltonian is H = p2 - x4, which contains an upside-down potential. This potential is discussed in detail, and it is explained in intuitive as well as in rigorous terms why the energy levels of this potential are real, positive, and discrete. Applications of PT-symmetry in quantum field theory are also discussed.

    9. Against matching theory: predictions of an evolutionary theory of behavior dynamics.

      PubMed

      McDowell, J J; Calvin, Nicholas T

      2015-05-01

      A selectionist theory of adaptive behavior dynamics instantiates the idea that behavior evolves in response to selection pressure from the environment in the form of resource acquisition or threat escape or avoidance. The theory is implemented by a computer program that creates an artificial organism and animates it with a population of potential behaviors. The population undergoes selection, recombination, and mutation across generations, or ticks of time, which produces a continuous stream of behavior that can be studied as if it were the behavior of a live organism. Novel predictions of the evolutionary theory can be compared to predictions of matching theory in a critical experiment that arranges concurrent schedules with reinforcer magnitudes that vary across conditions in one component of the schedules but not the other. Matching theory and the evolutionary theory make conflicting predictions about the outcome of this critical experiment, such that the results must disconfirm at least one of the theories.

    10. Against matching theory: predictions of an evolutionary theory of behavior dynamics.

      PubMed

      McDowell, J J; Calvin, Nicholas T

      2015-05-01

      A selectionist theory of adaptive behavior dynamics instantiates the idea that behavior evolves in response to selection pressure from the environment in the form of resource acquisition or threat escape or avoidance. The theory is implemented by a computer program that creates an artificial organism and animates it with a population of potential behaviors. The population undergoes selection, recombination, and mutation across generations, or ticks of time, which produces a continuous stream of behavior that can be studied as if it were the behavior of a live organism. Novel predictions of the evolutionary theory can be compared to predictions of matching theory in a critical experiment that arranges concurrent schedules with reinforcer magnitudes that vary across conditions in one component of the schedules but not the other. Matching theory and the evolutionary theory make conflicting predictions about the outcome of this critical experiment, such that the results must disconfirm at least one of the theories. PMID:25680328

    11. Equivalency Theory and Distance Education.

      ERIC Educational Resources Information Center

      Simonson, Michael

      1999-01-01

      Discusses distance education and the need for an accepted theory. Highlights include theories of independent study; theory of industrialization of teaching; theory of interaction and communication; and equivalency theory that is based on local control, personalized instruction, and telecommunications. (LRW)

    12. Research Revisited: Jack Holmes' Substrata-Factor Theory of Reading.

      ERIC Educational Resources Information Center

      Downing, John

      1981-01-01

      Argues that reading professionals should not reject or neglect theory merely because it is old and offers Jack Holmes' Substrata Factor Theory as a case in point. Reviews the statistical, neurological, and psychological models in Holmes' theory and points out their potential for stimulating further theoretical thought. (FL)

    13. Applications of Balance Theory to Faculty Effectiveness: An Assessment

      ERIC Educational Resources Information Center

      Peterson, Robin T.; Limbu, Yam B.; Xu, Bing; Fischbach, Sarah

      2012-01-01

      This paper provides a critical examination of the potential role of balance theory and student liking (affect) of instructors as tools for marketing professors in assisting student learning. The nature of balance theory and evidence of the learning impact of affect toward instructors are discussed. An empirical test of the theory is provided, and…

    14. Disengagement theory revisited.

      PubMed

      Markson, E W

      1975-01-01

      Cumming and Henry erected the basic frame for a socio-cultural theory of normal aging in their 1961 book, Growing Old. The basic postulates of this theory are reviewed, and the overall structure of the theory briefly examined. Critical data necessary either to accept or reject disengagement theory are not yet available, although useful information has been gathered since the theory first appeared. Part of the difficulty in amassing "proof" or "disproof" is inherent in the intricate and complex nature of the aging process itself. This orienting paper introduced a set of contributtions by other commentators on disengagement theory.

    15. Translating Theory into Practice: Implications of Japanese Management Theory for Student Personnel Administrators. NASPA Monograph Series Volume 3. First Edition.

      ERIC Educational Resources Information Center

      Deegan, William L.; And Others

      Japanese management theory was studied to identify specific models for consideration by student personnel administrators. The report is organized into three sections: major components of Japanese management theory, potential implications for student personnel administration, and three models, based on components of Japanese management theory, for…

    16. Elementary particle theory

      SciTech Connect

      Marciano, W.J.

      1984-12-01

      The present state of the art in elementary particle theory is reviewed. Topics include quantum electrodynamics, weak interactions, electroweak unification, quantum chromodynamics, and grand unified theories. 113 references. (WHK)

    17. Dissipative Field Theory

      SciTech Connect

      Kheirandish, F.; Amooshahi, M.

      2008-11-18

      Quantum field theory of a damped vibrating string as the simplest dissipative scalar field theory is investigated by introducing a minimal coupling method. The rate of energy flowing between the system and its environment is obtained.

    18. Covariant Noncommutative Field Theory

      SciTech Connect

      Estrada-Jimenez, S.; Garcia-Compean, H.; Obregon, O.; Ramirez, C.

      2008-07-02

      The covariant approach to noncommutative field and gauge theories is revisited. In the process the formalism is applied to field theories invariant under diffeomorphisms. Local differentiable forms are defined in this context. The lagrangian and hamiltonian formalism is consistently introduced.

    19. Theories of Career Development. A Comparison of the Theories.

      ERIC Educational Resources Information Center

      Osipow, Samuel H.

      These seven theories of career development are examined in previous chapters: (1) Roe's personality theory, (2) Holland's career typology theory, (3) the Ginzberg, Ginsburg, Axelrod, and Herma Theory, (4) psychoanalytic conceptions, (5) Super's developmental self-concept theory, (6) other personality theories, and (7) social systems theories.…

    20. Logarithmic conformal field theory

      NASA Astrophysics Data System (ADS)

      Gainutdinov, Azat; Ridout, David; Runkel, Ingo

      2013-12-01

      product theory. Morin-Duchesne and Saint-Aubin have contributed a research article describing their recent characterisation of when the transfer matrix of a periodic loop model fails to be diagonalisable. This generalises their recent result for non-periodic loop models and provides rigorous methods to justify what has often been assumed in the lattice approach to logarithmic CFT. The philosophy here is one of analysing lattice models with finite size, aiming to demonstrate that non-diagonalisability survives the scaling limit. This is extremely difficult in general (see also the review by Gainutdinov et al ), so it is remarkable that it is even possible to demonstrate this at any level of generality. Quella and Schomerus have prepared an extensive review covering their longstanding collaboration on the logarithmic nature of conformal sigma models on Lie supergroups and their cosets with applications to string theory and AdS/CFT. Beginning with a very welcome overview of Lie superalgebras and their representations, harmonic analysis and cohomological reduction, they then apply these mathematical tools to WZW models on type I Lie supergroups and their homogeneous subspaces. Along the way, deformations are discussed and potential dualities in the corresponding string theories are described. Ruelle provides an exhaustive account of his substantial contributions to the study of the abelian sandpile model. This is a statistical model which has the surprising feature that many correlation functions can be computed exactly, in the bulk and on the boundary, even though the spectrum of conformal weights is largely unknown. Nevertheless, there is much evidence suggesting that its scaling limit is described by an, as yet unknown, c = -2 logarithmic CFT. Semikhatov and Tipunin present their very recent results regarding the construction of logarithmic chiral W-algebra extensions of a fractional level algebra. The idea is that these algebras are the centralisers of a rank-two Nichols

    1. Measurement Decision Theory.

      ERIC Educational Resources Information Center

      Rudner, Lawrence M.

      This paper describes and evaluates the use of decision theory as a tool for classifying examinees based on their item response patterns. Decision theory, developed by A. Wald (1947) and now widely used in engineering, agriculture, and computing, provides a simple model for the analysis of categorical data. Measurement decision theory requires only…

    2. Activity Theory and Ontology

      ERIC Educational Resources Information Center

      Peim, Nick

      2009-01-01

      This paper seeks to re-examine Yrio Engestrom's activity theory as a technology of knowledge designed to enable positive transformations of specific practices. The paper focuses on a key paper where Engestrom defines the nature and present state of activity theory. Beginning with a brief account of the relations between activity theory and…

    3. Reflections on Activity Theory

      ERIC Educational Resources Information Center

      Bakhurst, David

      2009-01-01

      It is sometimes suggested that activity theory represents the most important legacy of Soviet philosophy and psychology. But what exactly "is" activity theory? The canonical account in the West is given by Engestrom, who identifies three stages in the theory's development: from Vygotsky's insights, through Leontiev's articulation of the…

    4. Constructor theory of probability

      PubMed Central

      2016-01-01

      Unitary quantum theory, having no Born Rule, is non-probabilistic. Hence the notorious problem of reconciling it with the unpredictability and appearance of stochasticity in quantum measurements. Generalizing and improving upon the so-called ‘decision-theoretic approach’, I shall recast that problem in the recently proposed constructor theory of information—where quantum theory is represented as one of a class of superinformation theories, which are local, non-probabilistic theories conforming to certain constructor-theoretic conditions. I prove that the unpredictability of measurement outcomes (to which constructor theory gives an exact meaning) necessarily arises in superinformation theories. Then I explain how the appearance of stochasticity in (finitely many) repeated measurements can arise under superinformation theories. And I establish sufficient conditions for a superinformation theory to inform decisions (made under it) as if it were probabilistic, via a Deutsch–Wallace-type argument—thus defining a class of decision-supporting superinformation theories. This broadens the domain of applicability of that argument to cover constructor-theory compliant theories. In addition, in this version some of the argument's assumptions, previously construed as merely decision-theoretic, follow from physical properties expressed by constructor-theoretic principles.

    5. Constructor theory of probability

      PubMed Central

      2016-01-01

      Unitary quantum theory, having no Born Rule, is non-probabilistic. Hence the notorious problem of reconciling it with the unpredictability and appearance of stochasticity in quantum measurements. Generalizing and improving upon the so-called ‘decision-theoretic approach’, I shall recast that problem in the recently proposed constructor theory of information—where quantum theory is represented as one of a class of superinformation theories, which are local, non-probabilistic theories conforming to certain constructor-theoretic conditions. I prove that the unpredictability of measurement outcomes (to which constructor theory gives an exact meaning) necessarily arises in superinformation theories. Then I explain how the appearance of stochasticity in (finitely many) repeated measurements can arise under superinformation theories. And I establish sufficient conditions for a superinformation theory to inform decisions (made under it) as if it were probabilistic, via a Deutsch–Wallace-type argument—thus defining a class of decision-supporting superinformation theories. This broadens the domain of applicability of that argument to cover constructor-theory compliant theories. In addition, in this version some of the argument's assumptions, previously construed as merely decision-theoretic, follow from physical properties expressed by constructor-theoretic principles. PMID:27616914

    6. Frankl's Theory and Therapy.

      ERIC Educational Resources Information Center

      Missinne, Leo E.; Wilcox, Victoria

      This paper discusses the life, theories, and therapeutic techniques of psychotherapist, Viktor E. Frankl. A brief biography of Frankl is included discussing the relationship of his early experiences as a physician to his theory of personality. Frankl's theory focusing on man's need for meaning and emphasizing the spiritual dimension in each human…

    7. Whither Social Theory?

      ERIC Educational Resources Information Center

      Pais, Alexandre; Valero, Paola

      2014-01-01

      What is the place of social theory in mathematics education research, and what is it for? This special issue of "Educational Studies in Mathematics" offers insights on what could be the role of some sociological theories in a field that has historically privileged learning theories coming from psychology and mathematics as the main…

    8. Quantum Electrodynamics: Theory

      ScienceCinema

      Lincoln, Don

      2016-07-12

      The Standard Model of particle physics is composed of several theories that are added together. The most precise component theory is the theory of quantum electrodynamics or QED. In this video, Fermilab’s Dr. Don Lincoln explains how theoretical QED calculations can be done. This video links to other videos, giving the viewer a deep understanding of the process.

    9. Constructor theory of probability

      NASA Astrophysics Data System (ADS)

      Marletto, Chiara

      2016-08-01

      Unitary quantum theory, having no Born Rule, is non-probabilistic. Hence the notorious problem of reconciling it with the unpredictability and appearance of stochasticity in quantum measurements. Generalizing and improving upon the so-called `decision-theoretic approach', I shall recast that problem in the recently proposed constructor theory of information-where quantum theory is represented as one of a class of superinformation theories, which are local, non-probabilistic theories conforming to certain constructor-theoretic conditions. I prove that the unpredictability of measurement outcomes (to which constructor theory gives an exact meaning) necessarily arises in superinformation theories. Then I explain how the appearance of stochasticity in (finitely many) repeated measurements can arise under superinformation theories. And I establish sufficient conditions for a superinformation theory to inform decisions (made under it) as if it were probabilistic, via a Deutsch-Wallace-type argument-thus defining a class of decision-supporting superinformation theories. This broadens the domain of applicability of that argument to cover constructor-theory compliant theories. In addition, in this version some of the argument's assumptions, previously construed as merely decision-theoretic, follow from physical properties expressed by constructor-theoretic principles.

    10. Community Service-Learning and Cultural-Historical Activity Theory

      ERIC Educational Resources Information Center

      Taylor, Alison

      2014-01-01

      This paper explores the potential of cultural-historical activity theory (CHAT), to provide new insights into community service-learning (CSL) in higher education. While CSL literature acknowledges the influences of John Dewey and Paolo Freire, discussion of the potential contribution of cultural-historical activity theory, rooted in the work of…

    11. La theorie autrement (Theory in Another Light).

      ERIC Educational Resources Information Center

      Bertocchini, Paola; Costanzo, Edwige

      1985-01-01

      Outlines a technique using articles from "Le Francais dans le Monde" to teach reading comprehension and theory simultaneously to teachers of French as a second language. Describes a program in Italy using this approach. (MSE)

    12. Family systems theory, attachment theory, and culture.

      PubMed

      Rothbaum, Fred; Rosen, Karen; Ujiie, Tatsuo; Uchida, Nobuko

      2002-01-01

      Family systems theory and attachment theory have important similarities and complementarities. Here we consider two areas in which the theories converge: (a) in family system theorists' description of an overly close, or "enmeshed," mother-child dyad, which attachment theorists conceptualize as the interaction of children's ambivalent attachment and mothers' preoccupied attachment; (b) in family system theorists' description of the "pursuer-distance cycle" of marital conflict, which attachment theorists conceptualize as the interaction of preoccupied and dismissive partners. We briefly review family systems theory evidence, and more extensively review attachment theory evidence, pertaining to these points of convergence. We also review cross-cultural research, which leads us to conclude that the dynamics described in both theories reflect, in part, Western ways of thinking and Western patterns of relatedness. Evidence from Japan suggests that extremely close ties between mother and child are perceived as adaptive, and are more common, and that children experience less adverse effects from such relationships than do children in the West. Moreover, in Japan there is less emphasis on the importance of the exclusive spousal relationship, and less need for the mother and father to find time alone to rekindle romantic, intimate feelings and to resolve conflicts by openly communicating their differences. Thus, the "maladaptive" pattern frequently cited by Western theorists of an extremely close mother-child relationship, an unromantic, conflictual marriage characterized by little verbal communication and a peripheral, distant father, may function very differently in other cultures. While we believe that both theories will be greatly enriched by their integration, we caution against the application of either theory outside the cultures in which they were developed.

    13. The measurement theory of fitness.

      PubMed

      Wagner, Günter P

      2010-05-01

      In this article, an approach to measure fitness is proposed that considers fitness as a measure of competitive ability among phenotypes or genotypes. This approach is based on pairwise competition tests and is related to measures of "utility" in mathematical economics. Extending the results from utility theory it is possible to recover the classical Wrightian fitness measure without reference to models of population growth. A condition, quasi-BTL, similar to the Bradley-Terry-Luce condition of classical utility theory is shown to be necessary for the existence of frequency and context-independent fitness measures. Testing for violations of this quasi-BTL condition can be used to the detect genotype-by-genotype interactions and frequency-dependent fitness. A method for the detection of genotype by environment interactions is proposed that avoids potential scaling artifacts. Furthermore the measurement theoretical approach allows one to derive Wright's selection equation. This shows that classical selection equations are entirely general and exact. It is concluded that measurement theory is able to give definite answers to a number theoretical and practical questions. For instance, this theory identifies the correct scale for measuring gene interaction with respect to fitness and shows that different scales may lead to wrong conclusions. PMID:20002165

    14. Extended scalar-tensor theories of gravity

      NASA Astrophysics Data System (ADS)

      Crisostomi, Marco; Koyama, Kazuya; Tasinato, Gianmassimo

      2016-04-01

      We study new consistent scalar-tensor theories of gravity recently introduced by Langlois and Noui with potentially interesting cosmological applications. We derive the conditions for the existence of a primary constraint that prevents the propagation of an additional dangerous mode associated with higher order equations of motion. We then classify the most general, consistent scalar-tensor theories that are at most quadratic in the second derivatives of the scalar field. In addition, we investigate the possible connection between these theories and (beyond) Horndeski through conformal and disformal transformations. Finally, we point out that these theories can be associated with new operators in the effective field theory of dark energy, which might open up new possibilities to test dark energy models in future surveys.

    15. Behavioral momentum theory: equations and applications.

      PubMed

      Nevin, John A; Shahan, Timothy A

      2011-01-01

      Behavioral momentum theory provides a quantitative account of how reinforcers experienced within a discriminative stimulus context govern the persistence of behavior that occurs in that context. The theory suggests that all reinforcers obtained in the presence of a discriminative stimulus increase resistance to change, regardless of whether those reinforcers are contingent on the target behavior, are noncontingent, or are even contingent on an alternative behavior. In this paper, we describe the equations that constitute the theory and address their application to issues of particular importance in applied settings. The theory provides a framework within which to consider the effects of interventions such as extinction, noncontingent reinforcement, differential reinforcement of alternative behavior, and other phenomena (e.g., resurgence). Finally, the theory predicts some counterintuitive and potentially counterproductive effects of alternative reinforcement, and can serve as an integrative guide for intervention when its terms are identified with the relevant conditions of applied settings.

    16. Behavioral momentum theory: equations and applications.

      PubMed

      Nevin, John A; Shahan, Timothy A

      2011-01-01

      Behavioral momentum theory provides a quantitative account of how reinforcers experienced within a discriminative stimulus context govern the persistence of behavior that occurs in that context. The theory suggests that all reinforcers obtained in the presence of a discriminative stimulus increase resistance to change, regardless of whether those reinforcers are contingent on the target behavior, are noncontingent, or are even contingent on an alternative behavior. In this paper, we describe the equations that constitute the theory and address their application to issues of particular importance in applied settings. The theory provides a framework within which to consider the effects of interventions such as extinction, noncontingent reinforcement, differential reinforcement of alternative behavior, and other phenomena (e.g., resurgence). Finally, the theory predicts some counterintuitive and potentially counterproductive effects of alternative reinforcement, and can serve as an integrative guide for intervention when its terms are identified with the relevant conditions of applied settings. PMID:22219536

    17. Theory Interpretations in PVS

      NASA Technical Reports Server (NTRS)

      Owre, Sam; Shankar, Natarajan; Butler, Ricky W. (Technical Monitor)

      2001-01-01

      The purpose of this task was to provide a mechanism for theory interpretations in a prototype verification system (PVS) so that it is possible to demonstrate the consistency of a theory by exhibiting an interpretation that validates the axioms. The mechanization makes it possible to show that one collection of theories is correctly interpreted by another collection of theories under a user-specified interpretation for the uninterpreted types and constants. A theory instance is generated and imported, while the axiom instances are generated as proof obligations to ensure that the interpretation is valid. Interpretations can be used to show that an implementation is a correct refinement of a specification, that an axiomatically defined specification is consistent, or that a axiomatically defined specification captures its intended models. In addition, the theory parameter mechanism has been extended with a notion of theory as parameter so that a theory instance can be given as an actual parameter to an imported theory. Theory interpretations can thus be used to refine an abstract specification or to demonstrate the consistency of an axiomatic theory. In this report we describe the mechanism in detail. This extension is a part of PVS version 3.0, which will be publicly released in mid-2001.

    18. Rate theories for biologists

      PubMed Central

      Zhou, Huan-Xiang

      2012-01-01

      Some of the rate theories that are most useful for modeling biological processes are reviewed. By delving into some of the details and subtleties in the development of the theories, the review will hopefully help the reader gain a more than superficial perspective. Examples are presented to illustrate how rate theories can be used to generate insight at the microscopic level into biomolecular behaviors. Attempt is made to clear up a number of misconceptions in the literature regarding popular rate theories, including the appearance of Planck’s constant in the transition-state theory and the Smoluchowski result as an upper limit for protein-protein and protein-DNA association rate constants. Future work in combining the implementation of rate theories through computer simulations with experimental probes of rate processes, and in modeling effects of intracellular environments so theories can be used for generating rate constants for systems biology studies is particularly exciting. PMID:20691138

    19. [Introduction to grounded theory].

      PubMed

      Wang, Shou-Yu; Windsor, Carol; Yates, Patsy

      2012-02-01

      Grounded theory, first developed by Glaser and Strauss in the 1960s, was introduced into nursing education as a distinct research methodology in the 1970s. The theory is grounded in a critique of the dominant contemporary approach to social inquiry, which imposed "enduring" theoretical propositions onto study data. Rather than starting from a set theoretical framework, grounded theory relies on researchers distinguishing meaningful constructs from generated data and then identifying an appropriate theory. Grounded theory is thus particularly useful in investigating complex issues and behaviours not previously addressed and concepts and relationships in particular populations or places that are still undeveloped or weakly connected. Grounded theory data analysis processes include open, axial and selective coding levels. The purpose of this article was to explore the grounded theory research process and provide an initial understanding of this methodology.

    20. Two applications of potential vorticity thinking

      NASA Technical Reports Server (NTRS)

      Robinson, Walter A.

      1987-01-01

      The phenomena of dissipative destabilization of external Rossby waves and the acceleration of the zonal mean jet during baroclinic life cycles are described in terms of potential vorticity. The main principle of the potential temperature variations at rigid boundaries have the same effect on the interior flow as do sheets of potential vorticity located just within the boundaries. It is noted that the potential vorticity theory is useful for understanding the dynamical behavior of meterological phenomena.

    1. A new theory of the aurora

      NASA Astrophysics Data System (ADS)

      Bryant, D. A.

      1993-03-01

      Experiments made using sounding rockets have played a key role in studying the physics of the aurora. The development of a theory to explain the acceleration of the electrons responsible for one of the most striking and highly characteristic forms of aurora - the auroral arc - in terms of acceleration through a potential difference is outlined and fundamental difficulties with this theory are discussed. A new theory in which acceleration is caused by electrostatic waves is examined and found to provide a promising explanation of this key problem in space plasma physics. The techniques by which the measurements are obtained in such experiments are summarized.

    2. g-FUNCTION in Perturbation Theory

      NASA Astrophysics Data System (ADS)

      Konechny, Anatoly

      We present some explicit computations checking a particular form of gradient formula for a boundary beta function in two-dimensional quantum field theory on a disk. The form of the potential function and metric that we consider were introduced in Refs. 16 and 18 in the context of background independent open string field theory. We check the gradient formula to the third order in perturbation theory around a fixed point. Special consideration is given to situations when resonant terms are present exhibiting logarithmic divergences and universal nonlinearities in beta functions. The gradient formula is found to work to the given order.

    3. Psychological Theory and Pedagogical Effectiveness: The Learning Promotion Potential Framework

      ERIC Educational Resources Information Center

      Tomlinson, Peter

      2008-01-01

      Background: After a century of educational psychology, eminent commentators are still lamenting problems besetting the appropriate relating of psychological insights to teaching design, a situation not helped by the persistence of crude assumptions concerning the nature of pedagogical effectiveness. Aims: To propose an analytical or…

    4. The Potential of Critical Race Theory in Decolonizing University Curricula

      ERIC Educational Resources Information Center

      McLaughlin, Juliana; Whatman, Susan

      2011-01-01

      This paper critiques our experiences as non-Indigenous Australian educators of working with numerous embedding Indigenous perspectives curricular projects at an Australian university. Reporting on these project outcomes alone, while useful in identifying limitations, does not illustrate ways in which future embedding and decolonizing projects can…

    5. Membrane Potential Generated by Ion Adsorption

      PubMed Central

      Tamagawa, Hirohisa; Morita, Sachi

      2014-01-01

      It has been widely acknowledged that the Goldman-Hodgkin-Katz (GHK) equation fully explains membrane potential behavior. The fundamental facet of the GHK equation lies in its consideration of permeability of membrane to ions, when the membrane serves as a separator for separating two electrolytic solutions. The GHK equation describes that: variation of membrane permeability to ion in accordance with ion species results in the variation of the membrane potential. However, nonzero potential was observed even across the impermeable membrane (or separator) separating two electrolytic solutions. It gave rise to a question concerning the validity of the GHK equation for explaining the membrane potential generation. In this work, an alternative theory was proposed. It is the adsorption theory. The adsorption theory attributes the membrane potential generation to the ion adsorption onto the membrane (or separator) surface not to the ion passage through the membrane (or separator). The computationally obtained potential behavior based on the adsorption theory was in good agreement with the experimentally observed potential whether the membrane (or separator) was permeable to ions or not. It was strongly speculated that the membrane potential origin could lie primarily in the ion adsorption on the membrane (or separator) rather than the membrane permeability to ions. It might be necessary to reconsider the origin of membrane potential which has been so far believed explicable by the GHK equation. PMID:24957176

    6. Towards a Neuronal Gauge Theory

      PubMed Central

      Sengupta, Biswa; Tozzi, Arturo; Cooray, Gerald K.; Douglas, Pamela K.; Friston, Karl J.

      2016-01-01

      Given the amount of knowledge and data accruing in the neurosciences, is it time to formulate a general principle for neuronal dynamics that holds at evolutionary, developmental, and perceptual timescales? In this paper, we propose that the brain (and other self-organised biological systems) can be characterised via the mathematical apparatus of a gauge theory. The picture that emerges from this approach suggests that any biological system (from a neuron to an organism) can be cast as resolving uncertainty about its external milieu, either by changing its internal states or its relationship to the environment. Using formal arguments, we show that a gauge theory for neuronal dynamics—based on approximate Bayesian inference—has the potential to shed new light on phenomena that have thus far eluded a formal description, such as attention and the link between action and perception. PMID:26953636

    7. Towards a Neuronal Gauge Theory.

      PubMed

      Sengupta, Biswa; Tozzi, Arturo; Cooray, Gerald K; Douglas, Pamela K; Friston, Karl J

      2016-03-01

      Given the amount of knowledge and data accruing in the neurosciences, is it time to formulate a general principle for neuronal dynamics that holds at evolutionary, developmental, and perceptual timescales? In this paper, we propose that the brain (and other self-organised biological systems) can be characterised via the mathematical apparatus of a gauge theory. The picture that emerges from this approach suggests that any biological system (from a neuron to an organism) can be cast as resolving uncertainty about its external milieu, either by changing its internal states or its relationship to the environment. Using formal arguments, we show that a gauge theory for neuronal dynamics--based on approximate Bayesian inference--has the potential to shed new light on phenomena that have thus far eluded a formal description, such as attention and the link between action and perception. PMID:26953636

    8. Towards a Neuronal Gauge Theory.

      PubMed

      Sengupta, Biswa; Tozzi, Arturo; Cooray, Gerald K; Douglas, Pamela K; Friston, Karl J

      2016-03-01

      Given the amount of knowledge and data accruing in the neurosciences, is it time to formulate a general principle for neuronal dynamics that holds at evolutionary, developmental, and perceptual timescales? In this paper, we propose that the brain (and other self-organised biological systems) can be characterised via the mathematical apparatus of a gauge theory. The picture that emerges from this approach suggests that any biological system (from a neuron to an organism) can be cast as resolving uncertainty about its external milieu, either by changing its internal states or its relationship to the environment. Using formal arguments, we show that a gauge theory for neuronal dynamics--based on approximate Bayesian inference--has the potential to shed new light on phenomena that have thus far eluded a formal description, such as attention and the link between action and perception.

    9. Supersymmetry and String Theory

      NASA Astrophysics Data System (ADS)

      Dine, Michael

      2016-01-01

      Preface to the first edition; Preface to the second edition; A note on choice of metric; Text website; Part I. Effective Field Theory: The Standard Model, Supersymmetry, Unification: 1. Before the Standard Model; 2. The Standard Model; 3. Phenomenology of the Standard Model; 4. The Standard Model as an effective field theory; 5. Anomalies, instantons and the strong CP problem; 6. Grand unification; 7. Magnetic monopoles and solitons; 8. Technicolor: a first attempt to explain hierarchies; Part II. Supersymmetry: 9. Supersymmetry; 10. A first look at supersymmetry breaking; 11. The Minimal Supersymmetric Standard Model; 12. Supersymmetric grand unification; 13. Supersymmetric dynamics; 14. Dynamical supersymmetry breaking; 15. Theories with more than four conserved supercharges; 16. More supersymmetric dynamics; 17. An introduction to general relativity; 18. Cosmology; 19. Astroparticle physics and inflation; Part III. String Theory: 20. Introduction; 21. The bosonic string; 22. The superstring; 23. The heterotic string; 24. Effective actions in ten dimensions; 25. Compactification of string theory I. Tori and orbifolds; 26. Compactification of string theory II. Calabi–Yau compactifications; 27. Dynamics of string theory at weak coupling; 28. Beyond weak coupling: non-perturbative string theory; 29. Large and warped extra dimensions; 30. The landscape: a challenge to the naturalness principle; 31. Coda: where are we headed?; Part IV. The Appendices: Appendix A. Two-component spinors; Appendix B. Goldstone's theorem and the pi mesons; Appendix C. Some practice with the path integral in field theory; Appendix D. The beta function in supersymmetric Yang–Mills theory; References; Index.

    10. Logic models: a useful way to study theories of evaluation practice?

      PubMed

      Miller, Robin Lin

      2013-06-01

      This paper comments on the papers in the special volume on logic modeling and evaluation theory. Logic modeling offers a potentially useful approach to learning about the assumptions, activities, and consequences described in an evaluation theory and may facilitate comparative analysis of evaluation theories. However, logic models are imperfect vehicles for depicting the contingent and dynamic nature of evaluation theories. Alternative approaches to studying theories are necessary to capture the essence of theories as they may work in actual practice.

    11. Children's theories of motivation.

      PubMed

      Gurland, Suzanne T; Glowacky, Victoria C

      2011-09-01

      To investigate children's theories of motivation, we asked 166 children (8-12 years of age) to rate the effect of various motivational strategies on task interest, over the short and long terms, in activities described as appealing or unappealing. Children viewed the rewards strategy as resulting in greatest interest except when implemented over the long term for appealing activities. Individual difference analyses revealed that some children held operant theories of motivation, in which rewards were central, and others held hybrid theories, in which rewards were key, but some allowance was made for interest to be self-sustaining in the absence of inducements. Children's theories predicted their academic self-regulation. Their theories are discussed relative to an expert theory of motivation.

    12. Galileo's tidal theory.

      PubMed

      Naylor, Ron

      2007-03-01

      The aim of Galileo's tidal theory was to show that the tides were produced entirely by the earth's motion and thereby to demonstrate the physical truth of Copernicanism. However, in the Dialogue Concerning the Two Chief World Systems Galileo did not explain some of the most significant aspects of the theory completely. As a consequence, the way the theory works has long been disputed. Though there exist a number of interpretations in the literature, the most widely accepted are based on ideas that are not explicitly articulated by Galileo in the Dialogue. This essay attempts to understand the way the theory functions in terms of Galilean physics. It is an interpretation of the theory based solely on Galileo's arguments--and one that reveals it to have had some unrecognized consequences. This interpretation indicates that Galileo's theory would not have worked in the manner he described in the Dialogue. PMID:17539198

    13. Galileo's tidal theory.

      PubMed

      Naylor, Ron

      2007-03-01

      The aim of Galileo's tidal theory was to show that the tides were produced entirely by the earth's motion and thereby to demonstrate the physical truth of Copernicanism. However, in the Dialogue Concerning the Two Chief World Systems Galileo did not explain some of the most significant aspects of the theory completely. As a consequence, the way the theory works has long been disputed. Though there exist a number of interpretations in the literature, the most widely accepted are based on ideas that are not explicitly articulated by Galileo in the Dialogue. This essay attempts to understand the way the theory functions in terms of Galilean physics. It is an interpretation of the theory based solely on Galileo's arguments--and one that reveals it to have had some unrecognized consequences. This interpretation indicates that Galileo's theory would not have worked in the manner he described in the Dialogue.

    14. Domains and Naive Theories

      PubMed Central

      Gelman, Susan A.; Noles, Nicholaus S.

      2013-01-01

      Human cognition entails domain-specific cognitive processes that influence memory, attention, categorization, problem-solving, reasoning, and knowledge organization. This review examines domain-specific causal theories, which are of particular interest for permitting an examination of how knowledge structures change over time. We first describe the properties of commonsense theories, and how commonsense theories differ from scientific theories, illustrating with children’s classification of biological and non-biological kinds. We next consider the implications of domain-specificity for broader issues regarding cognitive development and conceptual change. We then examine the extent to which domain-specific theories interact, and how people reconcile competing causal frameworks. Future directions for research include examining how different content domains interact, the nature of theory change, the role of context (including culture, language, and social interaction) in inducing different frameworks, and the neural bases for domain-specific reasoning. PMID:24187603

    15. Children's theories of motivation.

      PubMed

      Gurland, Suzanne T; Glowacky, Victoria C

      2011-09-01

      To investigate children's theories of motivation, we asked 166 children (8-12 years of age) to rate the effect of various motivational strategies on task interest, over the short and long terms, in activities described as appealing or unappealing. Children viewed the rewards strategy as resulting in greatest interest except when implemented over the long term for appealing activities. Individual difference analyses revealed that some children held operant theories of motivation, in which rewards were central, and others held hybrid theories, in which rewards were key, but some allowance was made for interest to be self-sustaining in the absence of inducements. Children's theories predicted their academic self-regulation. Their theories are discussed relative to an expert theory of motivation. PMID:21513944

    16. Automated Lattice Perturbation Theory

      SciTech Connect

      Monahan, Christopher

      2014-11-01

      I review recent developments in automated lattice perturbation theory. Starting with an overview of lattice perturbation theory, I focus on the three automation packages currently "on the market": HiPPy/HPsrc, Pastor and PhySyCAl. I highlight some recent applications of these methods, particularly in B physics. In the final section I briefly discuss the related, but distinct, approach of numerical stochastic perturbation theory.

    17. Theory Modeling and Simulation

      SciTech Connect

      Shlachter, Jack

      2012-08-23

      Los Alamos has a long history in theory, modeling and simulation. We focus on multidisciplinary teams that tackle complex problems. Theory, modeling and simulation are tools to solve problems just like an NMR spectrometer, a gas chromatograph or an electron microscope. Problems should be used to define the theoretical tools needed and not the other way around. Best results occur when theory and experiments are working together in a team.

    18. The Big Bang Theory

      ScienceCinema

      Lincoln, Don

      2016-07-12

      The Big Bang is the name of the most respected theory of the creation of the universe. Basically, the theory says that the universe was once smaller and denser and has been expending for eons. One common misconception is that the Big Bang theory says something about the instant that set the expansion into motion, however this isn’t true. In this video, Fermilab’s Dr. Don Lincoln tells about the Big Bang theory and sketches some speculative ideas about what caused the universe to come into existence.

    19. The Big Bang Theory

      SciTech Connect

      Lincoln, Don

      2014-09-30

      The Big Bang is the name of the most respected theory of the creation of the universe. Basically, the theory says that the universe was once smaller and denser and has been expending for eons. One common misconception is that the Big Bang theory says something about the instant that set the expansion into motion, however this isn’t true. In this video, Fermilab’s Dr. Don Lincoln tells about the Big Bang theory and sketches some speculative ideas about what caused the universe to come into existence.

    20. Between Theory and Observations

      NASA Astrophysics Data System (ADS)

      Wepster, Steven

      Three great mathematicians dominate the history of lunar theory in the middle of the eighteenth century: Leonhard Euler, Alexis Clairaut, and Jean le Rond d’Alembert. Each of them made a lasting contribution to the theory of celestial mechanics and their results had a broader impact than on lunar theory alone. To name but a few examples, Euler codified the trigonometric functions and pioneered the method of variation of orbital constants; Clairaut solved the arduous problem of the motion of the lunar apogee, thereby dealing a decisive blow to the sceptics of Newton’s law of gravitation; and d’Alembert worked out an accurate theory of precession and nutation.

    1. Why Do We Have Theories?

      ERIC Educational Resources Information Center

      Costley, Kevin C.

      2006-01-01

      University professors teaching pre-service teachers base much of their philosophies on theories. Students often ask "Why do we have theories?" "What is the purpose of theories?" "If we like a theory, do we have to use all of the theory?" The most frequent controversial issue is how to use a particular theory in a practical way. In the quest for…

    2. Equilibrium Potentials of Membrane Electrodes

      PubMed Central

      Wang, Jui H.; Copeland, Eva

      1973-01-01

      A simple thermodynamic theory of the equilibrium potentials of membrane electrodes is formulated and applied to the glass electrode for measurement of pH. The new formulation assumes the selective adsorption or binding of specific ions on the surface of the membrane which may or may not be permeable to the ion, and includes the conventional derivation based on reversible ion transport across membranes as a special case. To test the theory, a platinum wire was coated with a mixture of stearic acid and methyl-tri-n-octyl-ammonium stearate. When this coated electrode was immersed in aqueous phosphate solution, its potential was found to be a linear function of pH from pH 2 to 12 with a slope equal to the theoretical value of 59.0 mV per pH unit at 24°. PMID:4516194

    3. [United theory of aging].

      PubMed

      Trubitsyn, A G

      2012-01-01

      In attempts to develop a means of life prolongation the humankind has created more than three hundred theories of the aging; each of them offers the original cause of aging. However, none of them has given practical result by now. The majority of the theories have now only historical interest. There are several different theories that are mainly under consideration currently. They are based on reliable, proven evidence: the free radical theory, the protein error theory, the replicative senescence theory, the theory of reparation weakening, the immunological theory, several versions of neuroendocrinal theories, and programmed aging theory. The theory presented here is based on conception that the life as the phenomenon represents many of the interconnected physical and chemical processes propelled by energy of the mitochondrial bioenergetical machine. Gradual degradation of all vital processes is caused by the programmed decrease in level of bioenergetics. This theory unites all existing theories of aging constructed on authentic facts: it is shown, that such fundamental phenomena accompanying aging process as the increase in level of reactive oxygen species (ROS), the decrease in the general level of protein synthesis, the limitation of cellular dividing (Haiflick limit), decrease in efficiency of reparation mechanisms are caused by bioenergetics attenuation. Each of these phenomena in turn generates a number of harmful secondary processes. Any of the theories bases on one of these destructive phenomena or their combination. Hence, each of them describes one of sides of process of the aging initially caused by programmed decrease of level of bioenergetics. This united theory gives the chance to understand the nature of aging clock and explains a phenomenon of increase in longevity at the condition of food restriction. Failures of attempts to develop means from aging are explained by that the manipulations with the separate secondary phenomena of attenuation of

    4. Grounded theory in medical education research: AMEE Guide No. 70.

      PubMed

      Watling, Christopher J; Lingard, Lorelei

      2012-01-01

      Qualitative research in general and the grounded theory approach in particular, have become increasingly prominent in medical education research in recent years. In this Guide, we first provide a historical perspective on the origin and evolution of grounded theory. We then outline the principles underlying the grounded theory approach and the procedures for doing a grounded theory study, illustrating these elements with real examples. Next, we address key critiques of grounded theory, which continue to shape how the method is perceived and used. Finally, pitfalls and controversies in grounded theory research are examined to provide a balanced view of both the potential and the challenges of this approach. This Guide aims to assist researchers new to grounded theory to approach their studies in a disciplined and rigorous fashion, to challenge experienced researchers to reflect on their assumptions, and to arm readers of medical education research with an approach to critically appraising the quality of grounded theory studies.

    5. Prospect Theory for Online Financial Trading

      NASA Astrophysics Data System (ADS)

      Liu, Yang-Yu; Nacher, Jose C.; Ochiai, Tomoshiro; Martino, Mauro; Altshuler, Yaniv

      2014-03-01

      Prospect theory is widely viewed as the best available descriptive model of how people evaluate risk in experimental settings. According to prospect theory, people make decisions based on the potential value of losses and gains rather than the final outcome. People are risk-averse with respect to gains and risk-seeking with respect to losses, a phenomenon called ``loss aversion''. Despite of the fact that prospect theory has been well studied in behavioral economics at the theoretical level, there exist very few empirical research and most of them has been undertaken with micro-panel data. Here we analyze the trading activities of over 1.5 million members of an online financial trading community over 28 months, aiming to explore the large-scale empirical aspect of prospect theory. By analyzing and comparing the behaviour of ``winners'' and ``losers'', i.e., traders with positive or negative final net profit, we find clear evidence of the loss aversion phenomenon, an essence in prospect theory. This work demonstrates an unprecedented large-scale empirical evidence of prospect theory. It has immediate implication in financial trading, e.g., developing new trading strategies by minimizing the effect of loss aversion. It also provides opportunity to augment online social trading, where users are allowed to watch and follow the trading activity of others, by predicting potential winners based on their historical trading behaviour.

    6. Theory of thermoelasticity

      NASA Technical Reports Server (NTRS)

      Iesan, D.

      1980-01-01

      The development of the theory of thermoelasticity, which examines the interactions between the deformation of elastic media and the thermal field, is traced and the fundamental problems of the theory are presented. Results of recent studies on the subject are presented. Emphasis is primarily on media with generalized anisotropy, or isotropy media. Thermomechanical problems and mathematical formulations and resolutions are included.

    7. Education without Theory

      ERIC Educational Resources Information Center

      Carr, Wilfred

      2006-01-01

      This paper proceeds through four stages. First, it provides an account of the origins and evolution of the concept of educational theory. Second, it uses this historical narrative to show how what we now call "educational theory" is deeply rooted in the foundationalist discourse of late nineteenth and early twentieth century modernity. Third, it…

    8. Put Theory into Practice

      ERIC Educational Resources Information Center

      Jaeger, Audrey J.; Dunstan, Stephany; Thornton, Courtney; Rockenbach, Alyssa B.; Gayles, Joy G.; Haley, Karen J.

      2013-01-01

      When making decisions that impact student learning, college educators often consider previous experiences, precedent, common sense, and advice from colleagues. But how often do they consider theory? At a recent state-level educators' meeting, the authors of this article asked 50 student affairs educators about the use of theory in their practice.…

    9. Universality and string theory

      NASA Astrophysics Data System (ADS)

      Bachlechner, Thomas Christian

      The first run at the Large Hadron Collider has deeply challenged conventional notions of naturalness, and CMB polarization experiments are about to open a new window to early universe cosmology. As a compelling candidate for the ultraviolet completion of the standard model, string theory provides a prime opportunity to study both early universe cosmology and particle physics. However, relating low energy observations to ultraviolet physics requires knowledge of the metastable states of string theory through the study of vacua. While it is difficult to directly obtain infrared data from explicit string theory constructions, string theory imposes constraints on low energy physics. The study of ensembles of low energy theories consistent with ultra-violet constraints provides insight on generic features we might expect to occur in string compactifications. In this thesis we present a statistical treatment of vacuum stability and vacuum properties in the context of random supergravity theories motivated by string theory. Early universe cosmology provides another avenue to high energy physics. From the low energy perspective large field inflation is typically considered highly unnatural: the scale relevant for the diameter of flat regions in moduli space is sub-Planckian in regions of perturbative control. To approach this problem, we consider generic Calabi-Yau compactifications of string theory and find that super-Planckian diameters of axion fundamental domains in fact arise generically. We further demonstrate that such super-Planckian flat regions are plausibly consistent with theWeak Gravity Conjecture.

    10. Evolution: Theory or Dogma?

      ERIC Educational Resources Information Center

      Mayer, William V.

      In this paper the author examines the question of whether evolution is a theory or a dogma. He refutes the contention that there is a monolithic scientific conspiracy to present evolution as dogma and suggests that his own presentation might be more appropriately entitled "Creationism: Theory or Dogma." (PEB)

    11. History, Theory, and Education

      ERIC Educational Resources Information Center

      Rury, John L.

      2011-01-01

      In this article, the author discusses the question of theory as it may pertain to the history of education, with particular attention to the United States. Historians, like everyone else, have little choice regarding the use of theory; to one extent or another they must. The question is how much and to what end. The author aims to consider the…

    12. Reimagining Critical Theory

      ERIC Educational Resources Information Center

      Rexhepi, Jevdet; Torres, Carlos Alberto

      2011-01-01

      This paper discusses Critical Theory, a model of theorizing in the field of the political sociology of education. We argue for a "reimagined" Critical Theory to herald an empowering, liberatory education that fosters curiosity and critical thinking, and a means for successful bottom-up, top-down political engagement. We present arguments at a…

    13. Towards Extended Vantage Theory

      ERIC Educational Resources Information Center

      Glaz, Adam

      2010-01-01

      The applicability of Vantage Theory (VT), a model of (colour) categorization, to linguistic data largely depends on the modifications and adaptations of the model for the purpose. An attempt to do so proposed here, called Extended Vantage Theory (EVT), slightly reformulates the VT conception of vantage by capitalizing on some of the entailments of…

    14. Sexual Murderers' Implicit Theories

      ERIC Educational Resources Information Center

      Beech, Anthony; Fisher, Dawn; Ward, Tony

      2005-01-01

      Interviews with 28 sexual murderers were subjected to grounded theory analysis. Five implicit theories (ITs) were identified: dangerous world, male sex drive is uncontrollable, entitlement, women as sexual objects, and women as unknowable. These ITs were found to be identical to those identified in the literature as being present in rapists. The…

    15. Greek Atomic Theory.

      ERIC Educational Resources Information Center

      Roller, Duane H. D.

      1981-01-01

      Focusing on history of physics, which began about 600 B.C. with the Ionian Greeks and reaching full development within three centuries, suggests that the creation of the concept of the atom is understandable within the context of Greek physical theory; so is the rejection of the atomic theory by the Greek physicists. (Author/SK)

    16. The Learning Theory Jungle

      ERIC Educational Resources Information Center

      Minter, Robert L.

      2011-01-01

      This article addresses the myriad of pedagogical and andragogical issues facing university educators in the student learning process. It briefly explores the proliferation of learning theories in an attempt to develop awareness among faculty who teach at the university/college levels that not all theories of learning apply to the adult learner. In…

    17. Organization Theory as Ideology.

      ERIC Educational Resources Information Center

      Greenfield, Thomas B.

      The theory that organizations are ideological inventions of the human mind is discussed. Organizational science is described as an ideology which is based upon social concepts and experiences. The main justification for organizational theory is that it attempts to answer why we behave as we do in social organizations. Ways in which ideas and…

    18. Game Theory .net.

      ERIC Educational Resources Information Center

      Shor, Mikhael

      2003-01-01

      States making game theory relevant and accessible to students is challenging. Describes the primary goal of GameTheory.net is to provide interactive teaching tools. Indicates the site strives to unite educators from economics, political and computer science, and ecology by providing a repository of lecture notes and tests for courses using…

    19. Theories of Play.

      ERIC Educational Resources Information Center

      Peller, Lili E.

      1996-01-01

      Discusses several theories of play advanced before the development of psychoanalysis, including the theories of surplus energy, recreation, and practice. Examines the psychoanalytical view advanced by Freud and others, which focuses on the emotional release of play and its role in discovery and learning. (MDM)

    20. Evaluating Conceptual Metaphor Theory

      ERIC Educational Resources Information Center

      Gibbs, Raymond W., Jr.

      2011-01-01

      A major revolution in the study of metaphor occurred 30 years ago with the introduction of "conceptual metaphor theory" (CMT). Unlike previous theories of metaphor and metaphorical meaning, CMT proposed that metaphor is not just an aspect of language, but a fundamental part of human thought. Indeed, most metaphorical language arises from…

    1. Student Development as Theory.

      ERIC Educational Resources Information Center

      Rogers, Russell R.

      Student development theory has been adopted as the guiding theoretical framework of the student affairs profession. Unfortunately this adoption has largely occurred without a critical analysis of the concept of student development as a gestalt. A case can be made that for the most part the theories of student development are logically coherent in…

    2. Elementary Particle Theory

      SciTech Connect

      Catterall, Simon; Hubisz, Jay; Balachandran, Aiyalam; Schechter, Joe

      2013-01-05

      This final report describes the activities of the high energy theory group at Syracuse University for the period 1 January 2010 through April 30 2013. The research conducted by the group includes lattice gauge theory, non-commutative geometry, phenomenology and mathematical physics.

    3. Test Theory Reconceived.

      ERIC Educational Resources Information Center

      Mislevy, Robert J.

      Educational test theory consists of statistical and methodological tools to support inferences about examinees' knowledge, skills, and accomplishments. The evolution of test theory has been shaped by the nature of users' inferences which, until recently, have been framed almost exclusively in terms of trait and behavioral psychology. Progress in…

    4. Progress in string theory

      NASA Astrophysics Data System (ADS)

      Maldacena, Juan Martín

      D-Branes on Calabi-Yau manifolds / Paul S. Aspinwall -- Lectures on AdS/CFT / Juan M. Maldacena -- Tachyon dynamics in open string theory / Ashoke Sen -- TASI/PITP/ISS lectures on moduli and microphysics / Eva Silverstein -- The duality cascade / Matthew J. Strassler -- Perturbative computations in string field theory / Washington Taylor -- Student seminars -- Student participants -- Lecturers, directors, and local organizing committee.

    5. What Is Integral Theory?

      ERIC Educational Resources Information Center

      Marquis, Andre

      2007-01-01

      Integral theory is a way of knowing that helps foster the recognition that disparate aspects of reality--such as biological constitution, cultural worldviews, felt-sense of selfhood, and social systems--are all critically important to any knowledge quest. Integral theory provides an "all quadrants, all levels" (K. Wilber, 2006, p. 26)…

    6. A unified theory of bone healing and nonunion: BHN theory.

      PubMed

      Elliott, D S; Newman, K J H; Forward, D P; Hahn, D M; Ollivere, B; Kojima, K; Handley, R; Rossiter, N D; Wixted, J J; Smith, R M; Moran, C G

      2016-07-01

      This article presents a unified clinical theory that links established facts about the physiology of bone and homeostasis, with those involved in the healing of fractures and the development of nonunion. The key to this theory is the concept that the tissue that forms in and around a fracture should be considered a specific functional entity. This 'bone-healing unit' produces a physiological response to its biological and mechanical environment, which leads to the normal healing of bone. This tissue responds to mechanical forces and functions according to Wolff's law, Perren's strain theory and Frost's concept of the "mechanostat". In response to the local mechanical environment, the bone-healing unit normally changes with time, producing different tissues that can tolerate various levels of strain. The normal result is the formation of bone that bridges the fracture - healing by callus. Nonunion occurs when the bone-healing unit fails either due to mechanical or biological problems or a combination of both. In clinical practice, the majority of nonunions are due to mechanical problems with instability, resulting in too much strain at the fracture site. In most nonunions, there is an intact bone-healing unit. We suggest that this maintains its biological potential to heal, but fails to function due to the mechanical conditions. The theory predicts the healing pattern of multifragmentary fractures and the observed morphological characteristics of different nonunions. It suggests that the majority of nonunions will heal if the correct mechanical environment is produced by surgery, without the need for biological adjuncts such as autologous bone graft. Cite this article: Bone Joint J 2016;98-B:884-91. PMID:27365465

    7. A theory of knowledge

      NASA Astrophysics Data System (ADS)

      Pachner, J.

      1984-11-01

      In order to make reliable predictions in any region of human activity, it is necessary to distinguish clearly what is based on experience and what is a construction of intellect. The theory of knowledge developed in the present paper is an attempt to devise a set of axioms that demarcate experience, as the only source of our knowledge of the external world, from the ideas, scientific models, and theories by means of which the scientific predictions are made. After a discussion of the causality in relation to the laws of nature, the axioms of the expounded theory are formulated in the formalism of set theory. The theory is then applied to some problems in physics to demonstrate its usefulness.

    8. Theory and speciation.

      PubMed

      Turelli, M; Barton, N H.; Coyne, J A.

      2001-07-01

      The study of speciation has become one of the most active areas of evolutionary biology, and substantial progress has been made in documenting and understanding phenomena ranging from sympatric speciation and reinforcement to the evolutionary genetics of postzygotic isolation. This progress has been driven largely by empirical results, and most useful theoretical work has concentrated on making sense of empirical patterns. Given the complexity of speciation, mathematical theory is subordinate to verbal theory and generalizations about data. Nevertheless, mathematical theory can provide a useful classification of verbal theories; can help determine the biological plausibility of verbal theories; can determine whether alternative mechanisms of speciation are consistent with empirical patterns; and can occasionally provide predictions that go beyond empirical generalizations. We discuss recent examples of progress in each of these areas.

    9. Algebraic Mean Field Theory

      NASA Astrophysics Data System (ADS)

      Dankova, T. S.; Rosensteel, G.

      1998-10-01

      Mean field theory has an unexpected group theoretic mathematical foundation. Instead of representation theory which applies to most group theoretic quantum models, Hartree-Fock and Hartree-Fock-Bogoliubov have been formulated in terms of coadjoint orbits for the groups U(n) and O(2n). The general theory of mean fields is formulated for an arbitrary Lie algebra L of fermion operators. The moment map provides the correspondence between the Hilbert space of microscopic wave functions and the dual space L^* of densities. The coadjoint orbits of the group in the dual space are phase spaces on which time-dependent mean field theory is equivalent to a classical Hamiltonian dynamical system. Indeed it forms a finite-dimensional Lax system. The mean field theories for the Elliott SU(3) and symplectic Sp(3,R) algebras are constructed explicitly in the coadjoint orbit framework.

    10. Evolutionary game theory

      NASA Astrophysics Data System (ADS)

      Smith, John Maynard

      1986-10-01

      It is often the case that the best thing for an animal or plant to do depends on what other members of the population are doing. In more technical language, the fitnesses of different phenotypes are frequency-dependent. Evolutionary game theory has been developed to analyse such cases. In this paper I aim to do three things. First, I describe the concepts of evolutionary game theory in the context of a simple game, the Hawk-Dove game, and compare them with the concepts of classical game theory originating with Von Neumann and Morgenstern (1953) [1]. Second, I list some of the applications of the theory. Finally, I suggest how the theory can tell us something about the evolution of learning.

    11. The Interpersonal Theory of Suicide

      PubMed Central

      Van Orden, Kimberly A.; Witte, Tracy K.; Cukrowicz, Kelly C.; Braithwaite, Scott; Selby, Edward A.; Joiner, Thomas E.

      2011-01-01

      Suicidal behavior is a major problem worldwide and at the same time has received relatively little empirical attention. This relative lack of empirical attention may be due in part to a relative absence of theory development regarding suicidal behavior. The current paper presents the Interpersonal Theory of Suicidal Behavior. We propose that the most dangerous form of suicidal desire is caused by the simultaneous presence of two interpersonal constructs—thwarted belongingness and perceived burdensomeness (and hopelessness about these states)—and further, that the capability to engage in suicidal behavior is separate from the desire to engage in suicidal behavior. According to the theory, the capability for suicidal behavior emerges, via habituation and opponent processes, in response to repeated exposure to physically painful and/or fear-inducing experiences. In the current paper, the theory’s hypotheses are more precisely delineated than in previous presentations (Joiner, 2005), with the aim of inviting scientific inquiry and potential falsification of the theory’s hypotheses. PMID:20438238

    12. Scattering theory, multiparticle detection, and time

      NASA Astrophysics Data System (ADS)

      Briggs, John S.; Feagin, James M.

      2014-11-01

      We consider the theory of multiple-particle fragmentation processes in the light of modern multihit position-sensitive detection. First, we give a formulation of time-independent many-body scattering theory as a direct generalization of standard textbook two-body potential scattering but in such a way as to emphasize position rather than momentum detection. Noteworthy is that classical asymptotic motion of fragments is shown to emerge from this quantum-mechanical time-independent theory and enables the definition of a classical time parameter. This in turn allows a transition to be made to a time-dependent scattering theory, even in the case where all Hamiltonians are time independent. Such a time-dependent description is the basis of the imaging theorem, which connects position detection to momentum detection.

    13. Z-theory: chasing m/f theory

      NASA Astrophysics Data System (ADS)

      Nekrasov, Nikita

      2005-03-01

      We present the evidence for the existence of the topological string analogue of M-theory, which we call Z-theory. The corners of Z-theory moduli space correspond to the Donaldson-Thomas theory, Kodaira-Spencer theory, Gromov-Witten theory, and Donaldson-Witten theory. We discuss the relations of Z-theory with Hitchin's gravities in six and seven dimensions, and make our own proposal, involving spinor generalization of Chern-Simons theory of three-forms. To cite this article: N. Nekrasov, C. R. Physique 6 (2005).

    14. Improved multidimensional semiclassical tunneling theory.

      PubMed

      Wagner, Albert F

      2013-12-12

      We show that the analytic multidimensional semiclassical tunneling formula of Miller et al. [Miller, W. H.; Hernandez, R.; Handy, N. C.; Jayatilaka, D.; Willets, A. Chem. Phys. Lett. 1990, 172, 62] is qualitatively incorrect for deep tunneling at energies well below the top of the barrier. The origin of this deficiency is that the formula uses an effective barrier weakly related to the true energetics but correctly adjusted to reproduce the harmonic description and anharmonic corrections of the reaction path at the saddle point as determined by second order vibrational perturbation theory. We present an analytic improved semiclassical formula that correctly includes energetic information and allows a qualitatively correct representation of deep tunneling. This is done by constructing a three segment composite Eckart potential that is continuous everywhere in both value and derivative. This composite potential has an analytic barrier penetration integral from which the semiclassical action can be derived and then used to define the semiclassical tunneling probability. The middle segment of the composite potential by itself is superior to the original formula of Miller et al. because it incorporates the asymmetry of the reaction barrier produced by the known reaction exoergicity. Comparison of the semiclassical and exact quantum tunneling probability for the pure Eckart potential suggests a simple threshold multiplicative factor to the improved formula to account for quantum effects very near threshold not represented by semiclassical theory. The deep tunneling limitations of the original formula are echoed in semiclassical high-energy descriptions of bound vibrational states perpendicular to the reaction path at the saddle point. However, typically ab initio energetic information is not available to correct it. The Supporting Information contains a Fortran code, test input, and test output that implements the improved semiclassical tunneling formula. PMID:24224758

    15. Analytic thinking reduces belief in conspiracy theories.

      PubMed

      Swami, Viren; Voracek, Martin; Stieger, Stefan; Tran, Ulrich S; Furnham, Adrian

      2014-12-01

      Belief in conspiracy theories has been associated with a range of negative health, civic, and social outcomes, requiring reliable methods of reducing such belief. Thinking dispositions have been highlighted as one possible factor associated with belief in conspiracy theories, but actual relationships have only been infrequently studied. In Study 1, we examined associations between belief in conspiracy theories and a range of measures of thinking dispositions in a British sample (N=990). Results indicated that a stronger belief in conspiracy theories was significantly associated with lower analytic thinking and open-mindedness and greater intuitive thinking. In Studies 2-4, we examined the causational role played by analytic thinking in relation to conspiracist ideation. In Study 2 (N=112), we showed that a verbal fluency task that elicited analytic thinking reduced belief in conspiracy theories. In Study 3 (N=189), we found that an alternative method of eliciting analytic thinking, which related to cognitive disfluency, was effective at reducing conspiracist ideation in a student sample. In Study 4, we replicated the results of Study 3 among a general population sample (N=140) in relation to generic conspiracist ideation and belief in conspiracy theories about the July 7, 2005, bombings in London. Our results highlight the potential utility of supporting attempts to promote analytic thinking as a means of countering the widespread acceptance of conspiracy theories. PMID:25217762

    16. Analytic thinking reduces belief in conspiracy theories.

      PubMed

      Swami, Viren; Voracek, Martin; Stieger, Stefan; Tran, Ulrich S; Furnham, Adrian

      2014-12-01

      Belief in conspiracy theories has been associated with a range of negative health, civic, and social outcomes, requiring reliable methods of reducing such belief. Thinking dispositions have been highlighted as one possible factor associated with belief in conspiracy theories, but actual relationships have only been infrequently studied. In Study 1, we examined associations between belief in conspiracy theories and a range of measures of thinking dispositions in a British sample (N=990). Results indicated that a stronger belief in conspiracy theories was significantly associated with lower analytic thinking and open-mindedness and greater intuitive thinking. In Studies 2-4, we examined the causational role played by analytic thinking in relation to conspiracist ideation. In Study 2 (N=112), we showed that a verbal fluency task that elicited analytic thinking reduced belief in conspiracy theories. In Study 3 (N=189), we found that an alternative method of eliciting analytic thinking, which related to cognitive disfluency, was effective at reducing conspiracist ideation in a student sample. In Study 4, we replicated the results of Study 3 among a general population sample (N=140) in relation to generic conspiracist ideation and belief in conspiracy theories about the July 7, 2005, bombings in London. Our results highlight the potential utility of supporting attempts to promote analytic thinking as a means of countering the widespread acceptance of conspiracy theories.

    17. Pattern activation/recognition theory of mind.

      PubMed

      du Castel, Bertrand

      2015-01-01

      In his 2012 book How to Create a Mind, Ray Kurzweil defines a "Pattern Recognition Theory of Mind" that states that the brain uses millions of pattern recognizers, plus modules to check, organize, and augment them. In this article, I further the theory to go beyond pattern recognition and include also pattern activation, thus encompassing both sensory and motor functions. In addition, I treat checking, organizing, and augmentation as patterns of patterns instead of separate modules, therefore handling them the same as patterns in general. Henceforth I put forward a unified theory I call "Pattern Activation/Recognition Theory of Mind." While the original theory was based on hierarchical hidden Markov models, this evolution is based on their precursor: stochastic grammars. I demonstrate that a class of self-describing stochastic grammars allows for unifying pattern activation, recognition, organization, consistency checking, metaphor, and learning, into a single theory that expresses patterns throughout. I have implemented the model as a probabilistic programming language specialized in activation/recognition grammatical and neural operations. I use this prototype to compute and present diagrams for each stochastic grammar and corresponding neural circuit. I then discuss the theory as it relates to artificial network developments, common coding, neural reuse, and unity of mind, concluding by proposing potential paths to validation.

    18. Pattern activation/recognition theory of mind

      PubMed Central

      du Castel, Bertrand

      2015-01-01

      In his 2012 book How to Create a Mind, Ray Kurzweil defines a “Pattern Recognition Theory of Mind” that states that the brain uses millions of pattern recognizers, plus modules to check, organize, and augment them. In this article, I further the theory to go beyond pattern recognition and include also pattern activation, thus encompassing both sensory and motor functions. In addition, I treat checking, organizing, and augmentation as patterns of patterns instead of separate modules, therefore handling them the same as patterns in general. Henceforth I put forward a unified theory I call “Pattern Activation/Recognition Theory of Mind.” While the original theory was based on hierarchical hidden Markov models, this evolution is based on their precursor: stochastic grammars. I demonstrate that a class of self-describing stochastic grammars allows for unifying pattern activation, recognition, organization, consistency checking, metaphor, and learning, into a single theory that expresses patterns throughout. I have implemented the model as a probabilistic programming language specialized in activation/recognition grammatical and neural operations. I use this prototype to compute and present diagrams for each stochastic grammar and corresponding neural circuit. I then discuss the theory as it relates to artificial network developments, common coding, neural reuse, and unity of mind, concluding by proposing potential paths to validation. PMID:26236228

    19. Pattern activation/recognition theory of mind.

      PubMed

      du Castel, Bertrand

      2015-01-01

      In his 2012 book How to Create a Mind, Ray Kurzweil defines a "Pattern Recognition Theory of Mind" that states that the brain uses millions of pattern recognizers, plus modules to check, organize, and augment them. In this article, I further the theory to go beyond pattern recognition and include also pattern activation, thus encompassing both sensory and motor functions. In addition, I treat checking, organizing, and augmentation as patterns of patterns instead of separate modules, therefore handling them the same as patterns in general. Henceforth I put forward a unified theory I call "Pattern Activation/Recognition Theory of Mind." While the original theory was based on hierarchical hidden Markov models, this evolution is based on their precursor: stochastic grammars. I demonstrate that a class of self-describing stochastic grammars allows for unifying pattern activation, recognition, organization, consistency checking, metaphor, and learning, into a single theory that expresses patterns throughout. I have implemented the model as a probabilistic programming language specialized in activation/recognition grammatical and neural operations. I use this prototype to compute and present diagrams for each stochastic grammar and corresponding neural circuit. I then discuss the theory as it relates to artificial network developments, common coding, neural reuse, and unity of mind, concluding by proposing potential paths to validation. PMID:26236228

    20. Quantum Theory and Beyond

      NASA Astrophysics Data System (ADS)

      Bastin, Ted

      2009-07-01

      List of participants; Preface; Part I. Introduction: 1. The function of the colloquium - editorial; 2. The conceptual problem of quantum theory from the experimentalist's point of view O. R. Frisch; Part II. Niels Bohr and Complementarity: The Place of the Classical Language: 3. The Copenhagen interpretation C. F. von Weizsäcker; 4. On Bohr's views concerning the quantum theory D. Bohm; Part III. The Measurement Problem: 5. Quantal observation in statistical interpretation H. J. Groenewold; 6. Macroscopic physics, quantum mechanics and quantum theory of measurement G. M. Prosperi; 7. Comment on the Daneri-Loinger-Prosperi quantum theory of measurement Jeffrey Bub; 8. The phenomenology of observation and explanation in quantum theory J. H. M. Whiteman; 9. Measurement theory and complex systems M. A. Garstens; Part IV. New Directions within Quantum Theory: What does the Quantum Theoretical Formalism Really Tell Us?: 10. On the role of hidden variables in the fundamental structure of physics D. Bohm; 11. Beyond what? Discussion: space-time order within existing quantum theory C. W. Kilmister; 12. Definability and measurability in quantum theory Yakir Aharonov and Aage Petersen; 13. The bootstrap idea and the foundations of quantum theory Geoffrey F. Chew; Part V. A Fresh Start?: 14. Angular momentum: an approach to combinatorial space-time Roger Penrose; 15. A note on discreteness, phase space and cohomology theory B. J. Hiley; 16. Cohomology of observations R. H. Atkin; 17. The origin of half-integral spin in a discrete physical space Ted Bastin; Part VI. Philosophical Papers: 18. The unity of physics C. F. von Weizsäcker; 19. A philosophical obstacle to the rise of new theories in microphysics Mario Bunge; 20. The incompleteness of quantum mechanics or the emperor's missing clothes H. R. Post; 21. How does a particle get from A to B?; Ted Bastin; 22. Informational generalization of entropy in physics Jerome Rothstein; 23. Can life explain quantum mechanics? H. H

    1. Theory of Multiple Intelligences: Is It a Scientific Theory?

      ERIC Educational Resources Information Center

      Chen, Jie-Qi

      2004-01-01

      This essay discusses the status of multiple intelligences (MI) theory as a scientific theory by addressing three issues: the empirical evidence Gardner used to establish MI theory, the methodology he employed to validate MI theory, and the purpose or function of MI theory.

    2. Introduction to string theory and conformal field theory

      SciTech Connect

      Belavin, A. A. Tarnopolsky, G. M.

      2010-05-15

      A concise survey of noncritical string theory and two-dimensional conformal field theory is presented. A detailed derivation of a conformal anomaly and the definition and general properties of conformal field theory are given. Minimal string theory, which is a special version of the theory, is considered. Expressions for the string susceptibility and gravitational dimensions are derived.

    3. Theory X and Theory Y in the Organizational Structure.

      ERIC Educational Resources Information Center

      Barry, Thomas J.

      This document defines contrasting assumptions about the labor force--theory X and theory Y--and shows how they apply to the pyramid organizational structure, examines the assumptions of the two theories, and finally, based on a survey and individual interviews, proposes a merger of theories X and Y to produce theory Z. Organizational structures…

    4. A structuralist theory of evolution reconsidered.

      PubMed

      van der Hammen, L

      1997-01-01

      The structuralist theory of evolution is reconsidered in the light of new discoveries. According to this theory, the evolutionary potentialities are in the genotype (a hierarchically ordered set of interacting elements) and manifest themselves in the course of morphogenesis in association with changes in the environment. It is demonstrated that this theory is in fact the development of a long philosophical tradition, in which Darwin and Neo-Darwinism did not participate. New discoveries in the field of molecular cytogenetics confirm the ideas of evolutionary potentiality and hierarchical genotypic ordering. It is demonstrated that gene regulation can manifest itself in association with instabilities of the morphogenetic field and the attainment of a new equilibrium; this change could be connected with changes in the environment, but has nothing to do with natural selection.

    5. String theory as a higher spin theory

      NASA Astrophysics Data System (ADS)

      Gaberdiel, Matthias R.; Gopakumar, Rajesh

      2016-09-01

      The symmetries of string theory on {AdS}_3× {S}^3× T^4 at the dual of the symmetric product orbifold point are described by a so-called Higher Spin Square (HSS). We show that the massive string spectrum in this background organises itself in terms of representations of this HSS, just as the matter in a conventional higher spin theory does so in terms of representations of the higher spin algebra. In particular, the entire untwisted sector of the orbifold can be viewed as the Fock space built out of the multiparticle states of a single representation of the HSS, the so-called `minimal' representation. The states in the twisted sector can be described in terms of tensor products of a novel family of representations that are somewhat larger than the minimal one.

    6. Game Theory and Communication Process Research.

      ERIC Educational Resources Information Center

      Seibold, David R.; Steinfatt, Thomas M.

      Following a brief review of the terminology, important research, and distinguishing characteristics of game theory, four potential benefits of a game theoretic approach to communication research are proposed; game simulations facilitate communication process research; a game matrix enables the researcher to simulate situations in which…

    7. A Theory of Intellectual Development: Part 1.

      ERIC Educational Resources Information Center

      Confrey, Jere

      1994-01-01

      Part 1 of a three-part article analyzing radical constructivism (as one interpretation of Piaget) and the socio-cultural perspective (as one interpretation of Vygotsky), including major principles, primary contributions to mathematics education, and potential limitations. Introduces an integration of the two theories through a feminist…

    8. Ideas on the unification of radiobilogical theories

      SciTech Connect

      Curtis, S.B.

      1982-10-01

      A unified formulation of cell inactivation has been developed that incorporates major ideas of several theories (hypotheses) of how individual mammalian cells are inactivated by ionizing radiation. Elements from the repair-misrepair, lethal-potentially lethal, sublesion interaction, and track structure models are combined to produce a single set of mutually compatible hypotheses.

    9. Leadership Theories--Managing Practices, Challenges, Suggestions

      ERIC Educational Resources Information Center

      Hawkins, Cheryl

      2009-01-01

      A shortage of community college executives due to the number of retirements occurring among current leaders is predicted. An examination of three leadership theories--servant-leadership, business leadership and transformational leadership--suggests techniques for potential community college leaders. Servant-leaders focus on the needs of their…

    10. Transition state theory for enzyme kinetics.

      PubMed

      Truhlar, Donald G

      2015-09-15

      This article is an essay that discusses the concepts underlying the application of modern transition state theory to reactions in enzymes. Issues covered include the potential of mean force, the quantization of vibrations, the free energy of activation, and transmission coefficients to account for nonequilibrium effect, recrossing, and tunneling.

    11. Proofs in Number Theory: History and Heresy.

      ERIC Educational Resources Information Center

      Rowland, Tim

      The domain of number theory lends itself particularly well to generic argument, presented with the intention of conveying the force and structure of a conventional generalized argument through the medium of a particular case. The potential of generic examples as a didactic tool is virtually unrecognized. Although the use of such examples has good…

    12. Velocity of propagation in diffusional quantum theory

      SciTech Connect

      Kostin, M.D.

      1986-11-01

      An equation of diffusional quantum theory which takes into account the finite velocity of propagation is derived from Kelvin's telegraph equation and Fuerth's relation. The equation is then used to derive the ground state of quantum systems and to derive the Sommerfeld-Dirac expression for the ionization potential of hydrogen-like ions.

    13. Set theory and physics

      NASA Astrophysics Data System (ADS)

      Svozil, K.

      1995-11-01

      Inasmuch as physical theories are formalizable, set theory provides a framework for theoretical physics. Four speculations about the relevance of set theoretical modeling for physics are presented: the role of transcendental set theory (i) in chaos theory, (ii) for paradoxical decompositions of solid three-dimensional objects, (iii) in the theory of effective computability (Church-Turing thesis) related to the possible “solution of supertasks,” and (iv) for weak solutions. Several approaches to set theory and their advantages and disadvatages for physical applications are discussed: Canlorian “naive” (i.e., nonaxiomatic) set theory, contructivism, and operationalism. In the author's opinion, an attitude of “suspended attention” (a term borrowed from psychoanalysis) seems most promising for progress. Physical and set theoretical entities must be operationalized wherever possible. At the same time, physicists should be open to “bizarre” or “mindboggling” new formalisms, which need not be operationalizable or testable at the lime of their creation, but which may successfully lead to novel fields of phenomenology and technology.

    14. Set theory and physics

      SciTech Connect

      Svozil, K.

      1995-11-01

      Inasmuch as physical theories are formalizable, set theory provides a framework for theoretical physics. Four speculations about the relevance of set theoretical modeling for physics are presented: the role of transcendental set theory (i) in chaos theory, (ii) for paradoxical decompositions of solid three-dimensional objects, (iii) in the theory of effective computability (Church-Turing thesis) related to the possible {open_quotes}solution of supertasks,{close_quotes} and (iv) for weak solutions. Several approaches to set theory and their advantages and disadvantages for physical applications are discussed: Cantorian {open_quotes}naive{close_quotes} (i.e., nonaxiomatic) set theory, contructivism, and operationalism. In the author`s opinion, an attitude, of {open_quotes}suspended attention{close_quotes} (a term borrowed from psychoanalysis) seems most promising for progress. Physical and set theoretical entities must be operationalized wherever possible. At the same time, physicists should be open to {open_quotes}bizarre{close_quotes} or {open_quotes}mindboggling{close_quotes} new formalisms, which need not be operationalizable or testable at the time of their creation, but which may successfully lead to novel fields of phenomenology and technology.

    15. [Non-empirical interatomic potentials for transition metals]. Progress report

      SciTech Connect

      Not Available

      1993-05-01

      The report is divided into the following sections: potential-energy functions for d-band metals, potential-energy functions for aluminides and quasicrystals, electronic structure of complex structures and quasicrystals, potential-energy functions in transition-metal oxides, applications to defect structure and mechanical properties, and basic theory of interatomic potentials.

    16. [Non-empirical interatomic potentials for transition metals

      SciTech Connect

      Not Available

      1993-01-01

      The report is divided into the following sections: potential-energy functions for d-band metals, potential-energy functions for aluminides and quasicrystals, electronic structure of complex structures and quasicrystals, potential-energy functions in transition-metal oxides, applications to defect structure and mechanical properties, and basic theory of interatomic potentials.

    17. Splines and control theory

      NASA Technical Reports Server (NTRS)

      Zhang, Zhimin; Tomlinson, John; Martin, Clyde

      1994-01-01

      In this work, the relationship between splines and the control theory has been analyzed. We show that spline functions can be constructed naturally from the control theory. By establishing a framework based on control theory, we provide a simple and systematic way to construct splines. We have constructed the traditional spline functions including the polynomial splines and the classical exponential spline. We have also discovered some new spline functions such as trigonometric splines and the combination of polynomial, exponential and trigonometric splines. The method proposed in this paper is easy to implement. Some numerical experiments are performed to investigate properties of different spline approximations.

    18. Neurological theory of hypertension.

      PubMed

      Eggers, A E

      2003-06-01

      Review of the older literature on the relationship between migraine and hypertension, written in the era before either condition could be treated, discloses a high rate of co-morbidity. A neurological theory of essential hypertension is proposed in which the two diseases are brought together into one entity. It is hypothesized that abnormally functioning serotonergic pacemaker cells in the dorsal raphe nucleus, as part of a chronic stress response, inappropriately activate and inhibit parts of the central and autonomic nervous systems, so as to cause the two conditions. This theory builds on a previously published neural theory of migraine.

    19. Nonstandard Methods in Lie Theory

      ERIC Educational Resources Information Center

      Goldbring, Isaac Martin

      2009-01-01

      In this thesis, we apply model theory to Lie theory and geometric group theory. These applications of model theory come via nonstandard analysis. In Lie theory, we use nonstandard methods to prove two results. First, we give a positive solution to the local form of Hilbert's Fifth Problem, which asks whether every locally euclidean local…

    20. Drawing Out Theory: Art and the Teaching of Political Theory.

      ERIC Educational Resources Information Center

      Miller, Char R.

      2000-01-01

      Discusses how to use art in introductory political theory courses. Provides examples of incorporating art to teach political theory, such as examining Machiavelli's "The Prince" and Michelangelo's "David" to understand Florentine (Florence, Italy) political theory. (CMK)

    1. Whiteheadian process and quantum theory

      SciTech Connect

      Stapp, H.

      1998-08-01

      There are deep similarities between Whitehead's idea of the process by which nature unfolds and the ideas of quantum theory. Whitehead says that the world is made of ''actual occasions'', each of which arises from potentialities created by prior actual occasions. These actual occasions are happenings modeled on experiential events, each of which comes into being and then perishes, only to be replaced by a successor. It is these experience-like happenings that are the basic realities of nature, according to Whitehead, not the persisting physical particles that Newtonian physics took be the basic entities. Similarly, Heisenberg says that what is really happening in a quantum process is the emergence of an actual from potentialities created by prior actualities. In the orthodox Copenhagen interpretation of quantum theory the actual things to which the theory refer are increments in ''our knowledge''. These increments are experiential events. The particles of classical physics lose their fundamental status: they dissolve into diffuse clouds of possibilities. At each stage of the unfolding of nature the complete cloud of possibilities acts like the potentiality for the occurrence of a next increment in knowledge, whose occurrence can radically change the cloud of possibilities/potentialities for the still-later increments in knowledge. The fundamental difference between these ideas about nature and the classical ideas that reigned from the time of Newton until this century concerns the status of the experiential aspects of nature. These are things such as thoughts, ideas, feelings, and sensations. They are distinguished from the physical aspects of nature, which are described in terms of quantities explicitly located in tiny regions of space and time. According to the ideas of classical physics the physical world is made up exclusively of things of this latter type, and the unfolding of the physical world is determined by causal connections involving only these things

    2. String theory and relativistic heavy ion collisions

      NASA Astrophysics Data System (ADS)

      Friess, Joshua J.

      It has long been known that string theory describes not only quantum gravity, but also gauge theories with a high degree of supersymmetry. Said gauge theories also have a large number of colors in a regime with a large effective coupling constant that does not depend on energy scale. Supersymmetry is broken in nature, if it is present at all, however the gauge theory described by string theory shares many common features with QCD at temperatures above the quark deconfinement transition. It is generally though not entirely accepted that collisions of gold nuclei at the Relativistic Heavy Ion Collider (RHIC) produce a thermalized Quark-Gluon Plasma (QGP) at temperatures distinctly above the transition temperature as determined from lattice simulations. Hence, we might hope that a string theoretic description of gauge dynamics can elucidate some otherwise intractable physics of the strongly coupled plasma. Here we use string theory to calculate the outgoing energy flux from a RHIC process called "jet quenching", in which a high-momentum quark or gluon traverses a large distance in the QGP. Our setup is in the context of the highly supersymmetric string dual gauge theory, but we nevertheless find that the gross features of the resulting stress-energy tensor match reasonably well with experimental data. We will furthermore discuss the technology behind computations of the leading-order corrections to gauge theory observables that are uniquely string-induced, and we will describe a potential solution to string theory that could resolve a number of discrepancies between the traditional highly supersymmetric setup and QCD---in particular, a significant reduction in the amount of supersymmetry, and a finite effective coupling that is still greater than unity but does depend on energy scale.

    3. Metric quantum field theory: A preliminary look

      SciTech Connect

      Watson, W.N.

      1988-01-01

      Spacetime coordinates are involved in uncertainty relations; spacetime itself appears to exhibit curvature. Could the continua associated with field variables exhibit curvature This question, as well as the ideas that (a) difficulties with quantum theories of gravitation may be due to their formulation in an incorrect analogy with other quantum field theories, (b) spacetime variables should not be any more basic than others for describing physical phenomena, and (c) if field continua do not exhibit curvature, the reasons would be of interest, motivated the formulation of a theory of variable curvature and torsion in the electromagnetic four-potential's reciprocal space. Curvature and torsion equation completely analogous to those for a gauge theory of gravitation (the Einstein-Cartan-Sciama-Kibble theory) are assumed for this continuum. The interaction-Hamiltonian density of this theory, to a first approximation, implies that in addition to the Maxwell-Dirac field interaction of ordinary quantum electrodynamics, there should also be an interaction between Dirac-field vector and pseudovector currents unmediated by photons, as well as other interactions involving two or three Dirac-field currents interacting with the Maxwell field at single spacetime events. Calculations expressing Bhabha-scattering cross sections for incident beams with parallel spins differ from those of unmodified quantum electrodynamics by terms of first order in the gravitational constant of the theory, but the corresponding cross section for unpolarized incident beams differs from that of the unmodified theory only by terms of higher order in that constant. Undesirable features of the present theory include its nonrenormalizability, the obscurity of the meaning of its inverse field operator, and its being based on electrodynamics rather than electroweak dynamics.

    4. Why We "Knead" Theory

      ERIC Educational Resources Information Center

      Gunter, Helen M.

      2013-01-01

      This article reports on a seminar by the Critical Educational Policy and Leadership Research Interest Group in June 2012. The article reports on the papers and our engagement with the need to use theory to develop descriptions and understandings.

    5. Electromagnetic scattering theory

      NASA Technical Reports Server (NTRS)

      Bird, J. F.; Farrell, R. A.

      1986-01-01

      Electromagnetic scattering theory is discussed with emphasis on the general stochastic variational principle (SVP) and its applications. The stochastic version of the Schwinger-type variational principle is presented, and explicit expressions for its integrals are considered. Results are summarized for scalar wave scattering from a classic rough-surface model and for vector wave scattering from a random dielectric-body model. Also considered are the selection of trial functions and the variational improvement of the Kirchhoff short-wave approximation appropriate to large size-parameters. Other applications of vector field theory discussed include a general vision theory and the analysis of hydromagnetism induced by ocean motion across the geomagnetic field. Levitational force-torque in the magnetic suspension of the disturbance compensation system (DISCOS), now deployed in NOVA satellites, is also analyzed using the developed theory.

    6. Lectures on Dispersion Theory

      DOE R&D Accomplishments Database

      Salam, A.

      1956-04-01

      Lectures with mathematical analysis are given on Dispersion Theory and Causality and Dispersion Relations for Pion-nucleon Scattering. The appendix includes the S-matrix in terms of Heisenberg Operators. (F. S.)

    7. Wormholes in string theory

      SciTech Connect

      Lyons, A. ); Hawking, S.W. )

      1991-12-15

      We discuss the wormhole effective interactions in string theory, thought of as a sum over two-dimensional field theories on different world sheets. The effective interactions are calculated in the dilute wormhole approximation,'' initially by considering the Green's functions on higher-genus Riemann surfaces, and then by calculating the effect of a complete basis of wave functions on scattering amplitudes for a surface with a boundary. The sum over wormholes is equivalent to having a world sheet of trivial topology and summing over different space-time and matter-field backgrounds. To leading order these consist of the massless fluctuations, since the tachyon cancels out when a sum is done over different spin structures going through the wormhole. In this way we recover quantized general relativity as an effective theory, from a sum over field theories on higher-genus Riemann surfaces.

    8. Little M-theory

      NASA Astrophysics Data System (ADS)

      Cheng, Hsin-Chia; Thaler, Jesse; Wang, Lian-Tao

      2006-09-01

      Using the language of theory space, i.e. moose models, we develop a unified framework for studying composite Higgs models at the LHC. This framework — denoted little M-theory — is conveniently described by a theoretically consistent three-site moose diagram which implements minimal flavor and isospin violation. By taking different limits of the couplings, one can interpolate between simple group-like and minimal moose-like models with and without T-parity. In this way, little M-theory reveals a large model space for composite Higgs theories. We argue that this framework is suitable as a starting point for a comprehensive study of composite Higgs scenarios. The rich collider phenomenology of this framework is briefly discussed.

    9. Leonardo's Tree Theory.

      ERIC Educational Resources Information Center

      Werner, Suzanne K.

      2003-01-01

      Describes a series of activities exploring Leonardo da Vinci's tree theory that are designed to strengthen 8th grade students' data collection and problem solving skills in physical science classes. (KHR)

    10. Compatible quantum theory.

      PubMed

      Friedberg, R; Hohenberg, P C

      2014-09-01

      Formulations of quantum mechanics (QM) can be characterized as realistic, operationalist, or a combination of the two. In this paper a realistic theory is defined as describing a closed system entirely by means of entities and concepts pertaining to the system. An operationalist theory, on the other hand, requires in addition entities external to the system. A realistic formulation comprises an ontology, the set of (mathematical) entities that describe the system, and assertions, the set of correct statements (predictions) the theory makes about the objects in the ontology. Classical mechanics is the prime example of a realistic physical theory. A straightforward generalization of classical mechanics to QM is hampered by the inconsistency of quantum properties with classical logic, a circumstance that was noted many years ago by Birkhoff and von Neumann. The present realistic formulation of the histories approach originally introduced by Griffiths, which we call 'compatible quantum theory (CQT)', consists of a 'microscopic' part (MIQM), which applies to a closed quantum system of any size, and a 'macroscopic' part (MAQM), which requires the participation of a large (ideally, an infinite) system. The first (MIQM) can be fully formulated based solely on the assumption of a Hilbert space ontology and the noncontextuality of probability values, relying in an essential way on Gleason's theorem and on an application to dynamics due in large part to Nistico. Thus, the present formulation, in contrast to earlier ones, derives the Born probability formulas and the consistency (decoherence) conditions for frameworks. The microscopic theory does not, however, possess a unique corpus of assertions, but rather a multiplicity of contextual truths ('c-truths'), each one associated with a different framework. This circumstance leads us to consider the microscopic theory to be physically indeterminate and therefore incomplete, though logically coherent. The completion of the theory

    11. Theory of lifting surfaces

      NASA Technical Reports Server (NTRS)

      Prandtl , L

      1920-01-01

      The general basis of the theory of lifting surfaces is discussed. The problem of the flow of a fluid about a lifting surface of infinite span is examined in terms of the existence of vortexes in the current. A general theory of permanent flow is discussed. Formulas for determining the influence of aspect ratio that may be applied to all wings, whatever their plane form, are given.

    12. Instantons in string theory

      SciTech Connect

      Ahlén, Olof

      2015-12-17

      These proceedings from the second Caesar Lattes meeting in Rio de Janeiro 2015 are a brief introduction to how automorphic forms appear in the low energy effective action of maximally supersymmetric string theory. The explicit example of the R{sup 4}-interaction of type IIB string theory in ten dimensions is discussed. Its Fourier expansion is interpreted in terms of perturbative and non-perturbative contributions to the four graviton amplitude.

    13. Hell of a theory.

      PubMed

      Krueger, Joachim I

      2016-01-01

      The theory of group-selected Big God religions is a master narrative of cultural evolution. The evidence is a positive manifold of correlated assumptions and variables. Although provocative, the theory is overly elastic. Its critical ingredient - belief in Big Gods - is neither necessary nor sufficient to account for in-group prosociality and discipline. Four specific issues illustrate this elasticity. PMID:26948734

    14. Kinetic Theory of Gases

      NASA Astrophysics Data System (ADS)

      Murdin, P.

      2000-11-01

      The theory, developed in the nineteenth century, notably by Rudolf Clausius (1822-88) and James Clerk Maxwell (1831-79), that the properties of a gas (temperature, pressure, etc) could be described in terms of the motions (and kinetic energy) of the molecules comprising the gases. The theory has wide implications in astrophysics. In particular, the perfect gas law, which relates the pressure, vol...

    15. Nodal Diffusion & Transport Theory

      1992-02-19

      DIF3D solves multigroup diffusion theory eigenvalue, adjoint, fixed source, and criticality (concentration, buckling, and dimension search) problems in 1, 2, and 3-space dimensions for orthogonal (rectangular or cylindrical), triangular, and hexagonal geometries. Anisotropic diffusion theory coefficients are permitted. Flux and power density maps by mesh cell and regionwise balance integrals are provided. Although primarily designed for fast reactor problems, upscattering and internal black boundary conditions are also treated.

    16. Leadership and attachment theory.

      PubMed

      Bresnahan, Christopher G; Mitroff, Ian I

      2007-09-01

      Comments on the six articles contained in the special issue of the American Psychologist (January 2007) devoted to leadership, written by W. Bennis; S. J. Zaccaro; V. H. Vroom and A. G. Yago; B. J. Avolio; R. J. Sternberg; and R. J. Hackman and R. Wageman. The current authors opine that the inclusion of attachment theory in the study of leadership could strengthen leadership theories as a whole.

    17. Leadership styles and theories.

      PubMed

      Giltinane, Charlotte Louise

      It is useful for healthcare professionals to be able to identify the leadership styles and theories relevant to their nursing practice. Being adept in recognising these styles enables nurses to develop their skills to become better leaders, as well as improving relationships with colleagues and other leaders, who have previously been challenging to work with. This article explores different leadership styles and theories, and explains how they relate to nursing practice. PMID:23905259

    18. Hell of a theory.

      PubMed

      Krueger, Joachim I

      2016-01-01

      The theory of group-selected Big God religions is a master narrative of cultural evolution. The evidence is a positive manifold of correlated assumptions and variables. Although provocative, the theory is overly elastic. Its critical ingredient - belief in Big Gods - is neither necessary nor sufficient to account for in-group prosociality and discipline. Four specific issues illustrate this elasticity.

    19. Leadership styles and theories.

      PubMed

      Giltinane, Charlotte Louise

      It is useful for healthcare professionals to be able to identify the leadership styles and theories relevant to their nursing practice. Being adept in recognising these styles enables nurses to develop their skills to become better leaders, as well as improving relationships with colleagues and other leaders, who have previously been challenging to work with. This article explores different leadership styles and theories, and explains how they relate to nursing practice.

    20. On complicity theory.

      PubMed

      Kline, A David

      2006-04-01

      The received account of whistleblowing, developed over the last quarter century, is identified with the work of Norman Bowie and Richard DeGeorge. Michael Davis has detailed three anomalies for the received view: the paradoxes of burden, missing harm and failure. In addition, he has proposed an alternative account of whistleblowing, viz., the Complicity Theory. This paper examines the Complicity Theory. The supposed anomalies rest on misunderstandings of the received view or misreadings of model cases of whistleblowing, for example, the Challenger disaster and the Ford Pinto. Nevertheless, the Complicity Theory is important for as in science the contrast with alternative competing accounts often helps us better understand the received view. Several aspects of the received view are reviewed and strengthened through comparison with Complicity Theory, including why whistleblowing needs moral justification. Complicity Theory is also critiqued. The fundamental failure of Complicity Theory is its failure to explain why government and the public encourage and protect whistleblowers despite the possibility of considerable harm to the relevant company in reputation, lost jobs, and lost shareholder value.

    1. Constructor theory of life.

      PubMed

      Marletto, Chiara

      2015-03-01

      Neo-Darwinian evolutionary theory explains how the appearance of purposive design in the adaptations of living organisms can have come about without their intentionally being designed. The explanation relies crucially on the possibility of certain physical processes: mainly, gene replication and natural selection. In this paper, I show that for those processes to be possible without the design of biological adaptations being encoded in the laws of physics, those laws must have certain other properties. The theory of what these properties are is not part of evolution theory proper, yet without it the neo-Darwinian theory does not fully achieve its purpose of explaining the appearance of design. To this end, I apply constructor theory's new mode of explanation to express exactly within physics the appearance of design, no-design laws, and the logic of self-reproduction and natural selection. I conclude that self-reproduction, replication and natural selection are possible under no-design laws, the only non-trivial condition being that they allow digital information to be physically instantiated. This has an exact characterization in the constructor theory of information. I also show that under no-design laws an accurate replicator requires the existence of a 'vehicle' constituting, together with the replicator, a self-reproducer.

    2. Constructor theory of life

      PubMed Central

      Marletto, Chiara

      2015-01-01

      Neo-Darwinian evolutionary theory explains how the appearance of purposive design in the adaptations of living organisms can have come about without their intentionally being designed. The explanation relies crucially on the possibility of certain physical processes: mainly, gene replication and natural selection. In this paper, I show that for those processes to be possible without the design of biological adaptations being encoded in the laws of physics, those laws must have certain other properties. The theory of what these properties are is not part of evolution theory proper, yet without it the neo-Darwinian theory does not fully achieve its purpose of explaining the appearance of design. To this end, I apply constructor theory's new mode of explanation to express exactly within physics the appearance of design, no-design laws, and the logic of self-reproduction and natural selection. I conclude that self-reproduction, replication and natural selection are possible under no-design laws, the only non-trivial condition being that they allow digital information to be physically instantiated. This has an exact characterization in the constructor theory of information. I also show that under no-design laws an accurate replicator requires the existence of a ‘vehicle’ constituting, together with the replicator, a self-reproducer. PMID:25589566

    3. Parity in knot theory

      SciTech Connect

      Manturov, Vassily O

      2010-06-29

      In this work we study knot theories with a parity property for crossings: every crossing is declared to be even or odd according to a certain preassigned rule. If this rule satisfies a set of simple axioms related to the Reidemeister moves, then certain simple invariants solving the minimality problem can be defined, and invariant maps on the set of knots can be constructed. The most important example of a knot theory with parity is the theory of virtual knots. Using the parity property arising from Gauss diagrams we show that even a gross simplification of the theory of virtual knots, namely, the theory of free knots, admits simple and highly nontrivial invariants. This gives a solution to a problem of Turaev, who conjectured that all free knots are trivial. In this work we show that free knots are generally not invertible, and provide invariants which detect the invertibility of free knots. The passage to ordinary virtual knots allows us to strengthen known invariants (such as the Kauffman bracket) using parity considerations. We also discuss other examples of knot theories with parity. Bibliography: 27 items.

    4. Topics in string theory

      SciTech Connect

      Liu, J.

      1988-01-01

      The author discusses several aspects of string theory. First, he calculates the vacuum amplitude of un-oriented open and closed string theory using Polyakov formalism. He argues that the volume of the Mobius Group should be renormalized, and solve a minor paradox. Second, he gives an example of a membrane whose effective action is the generalization of Green-Schwarz covariant superstring action. As a by-product, he shows that is also provides an example of partially broken global supersymmetry. The rest of the dissertation is devoted to the study of string field theory in terms of the renormalization group approach. He emphasizes the pivotal role of the conformal invariance in string theory. He proposes the generalized Wilsonian conformal renormalization group equation of 2-dimensional quantum field theory as the field equation for string field theory following Banks and Martinec. He then finds general solutions to the linearized equation on the flat back-ground and its correspondence to all the physical vertex operators. He also makes detailed study of massless modes and offer some remarks about how gauge invariance arise in this approach. Finally, he solves the full nonlinear equation iteratively in terms of the solutions to the linearized equation and extract the Virasoro-Shapiro amplitudes from them.

    5. Field theory of pattern identification

      NASA Astrophysics Data System (ADS)

      Agu, Masahiro

      1988-06-01

      Based on the psychological experimental fact that images in mental space are transformed into other images for pattern identification, a field theory of pattern identification of geometrical patterns is developed with the use of gauge field theory in Euclidean space. Here, the ``image'' or state function ψ[χ] of the brain reacting to a geometrical pattern χ is made to correspond to the electron's wave function in Minkowski space. The pattern identification of the pattern χ with the modified pattern χ+Δχ is assumed to be such that their images ψ[χ] and ψ[χ+Δχ] in the brain are transformable with each other through suitable transformation groups such as parallel transformation, dilatation, or rotation. The transformation group is called the ``image potential'' which corresponds to the vector potential of the gauge field. An ``image field'' derived from the image potential is found to be induced in the brain when the two images ψ[χ] and ψ[χ+Δχ] are not transformable through suitable transformation groups or gauge transformations. It is also shown that, when the image field exists, the final state of the image ψ[χ] is expected to be different, depending on the paths of modifications of the pattern χ leading to a final pattern. The above fact is interpreted as a version of the Aharonov and Bohm effect of the electron's wave function [A. Aharonov and D. Bohm, Phys. Rev. 115, 485 (1959)]. An excitation equation of the image field is also derived by postulating that patterns are identified maximally for the purpose of minimizing the number of memorized standard patterns.

    6. Rethinking Adolescent Peer Sexual Harassment: Contributions of Feminist Theory

      ERIC Educational Resources Information Center

      Conroy, Nicole E.

      2013-01-01

      This article provides an integrative review of the literature on adolescent sexual harassment and highlights potential contributions of feminist theory for research. Although developmental theories for studying sexual harassment are useful in their own right, the discussion focuses on how they fail to address the ways in which sexual harassment…

    7. Methodological Barriers Precluding the Development of Comprehensive Theory.

      ERIC Educational Resources Information Center

      Wilmot, William; King, Stephen

      The authors examine published research in speech communication and evaluate its potential for theory development. Two major suggestions are advanced that will facilitate the quest for viable theory of speech communication. First, research should begin to focus on relevant communication behaviors rather than merely using them as convenient contexts…

    8. Family Stress Theory and the Impact of Divorce on Children.

      ERIC Educational Resources Information Center

      Peterson, Gary W.; And Others

      1984-01-01

      Presents a middle-range theory that describes the potential impact of divorce on children, based on concepts from family stress theory. The proposed theoretical model is concerned especially with variations in the definition of the situation assigned to the crisis of divorce by children and custodial parents. (JAC)

    9. Contributions of Piagetian and Post-Piagetian Theories to Education

      ERIC Educational Resources Information Center

      Marchand, Helena

      2012-01-01

      The aim of this article was to reflect on the contributions of Piagetian and neo-Piagetian theories to education. Topics analyzed included the evolution of Piaget's and co-workers' theory, the reaction by the scientific community to the main theoretical and methodological aspects of each period of his work, the educational potentialities of…

    10. Revisiting Feminist Identity Development Theory, Research, and Practice

      ERIC Educational Resources Information Center

      Moradi, Bonnie; Subich, Linda Mezydlo; Phillips, Julia C.

      2002-01-01

      The model of feminist identity development proposed by Downing and Roush in 1985 is revisited as a potentially useful framework in counseling psychology theory, research, and practice. An examination of the historical context from which the model arose illustrates how it advanced theory in the psychology of women. A critical review of the extant…

    11. Plasma transport theory spanning weak to strong coupling

      SciTech Connect

      Daligault, Jérôme; Baalrud, Scott D.

      2015-06-29

      We describe some of the most striking characteristics of particle transport in strongly coupled plasmas across a wide range of Coulomb coupling strength. We then discuss the effective potential theory, which is an approximation that was recently developed to extend conventional weakly coupled plasma transport theory into the strongly coupled regime in a manner that is practical to evaluate efficiently.

    12. How Might Better Network Theories Support School Leadership Research?

      ERIC Educational Resources Information Center

      Hadfield, Mark; Jopling, Michael

      2012-01-01

      This article explores how recent research in education has applied different aspects of "network" theory to the study of school leadership. Constructs from different network theories are often used because of their perceived potential to clarify two perennial issues in leadership research. The first is the relative importance of formal and…

    13. Toward an Integrative Theory of Power and Educational Organizations.

      ERIC Educational Resources Information Center

      Muth, Rodney

      1984-01-01

      Suggests an empirical model to test the assumption that conflict and consensus theories of organizational management can be combined, with the central concept being power. Three studies supporting the model suggest that it has considerable heuristic and empirical potential. (JW)

    14. Origin of auroral electric potential structures

      NASA Astrophysics Data System (ADS)

      Chiu, Y. T.

      Available observational data and theoretical models of the formation of auroral electric potential structures are reviewed. It is shown that the principle of arc formation in the aurora can also be applied to other geomagnetic configurations, in order to construct a comprehensive theory of discrete auroral arcs. According to the theory, the completion of the field-aligned current circuit in the aurora can lead to downward parallel electric fields in the return current from the central region of discrete arc potential. It is pointed out that evidence for downward parallel electric field signatures has been collected within the last year.

    15. Generalized Quantum Theory and Mathematical Foundations of Quantum Field Theory

      NASA Astrophysics Data System (ADS)

      Maroun, Michael Anthony

      This dissertation is divided into two main topics. The first is the generalization of quantum dynamics when the Schrodinger partial differential equation is not defined even in the weak mathematical sense because the potential function itself is a distribution in the spatial variable, the same variable that is used to define the kinetic energy operator, i.e. the Laplace operator. The procedure is an extension and broadening of the distributional calculus and offers spectral results as an alternative to the only other two known methods to date, namely a) the functional calculi; and b) non-standard analysis. Furthermore, the generalizations of quantum dynamics presented within give a resolution to the time asymmetry paradox created by multi-particle quantum mechanics due to the time evolution still being unitary. A consequence is the randomization of phases needed for the fundamental justification Pauli master equation. The second topic is foundations of the quantum theory of fields. The title is phrased as ``foundations'' to emphasize that there is no claim of uniqueness but rather a proposal is put forth, which is markedly different than that of constructive or axiomatic field theory. In particular, the space of fields is defined as a space of generalized functions with involutive symmetry maps (the CPT invariance) that affect the topology of the field space. The space of quantum fields is then endowed the Frechet property and interactions change the topology in such a way as to cause some field spaces to be incompatible with others. This is seen in the consequences of the Haag theorem. Various examples and discussions are given that elucidate a new view of the quantum theory of fields and its (lack of) mathematical structure.

    16. Who Needs Learning Theory Anyway?

      ERIC Educational Resources Information Center

      Zemke, Ron

      2002-01-01

      Looks at a variety of learning theories: andragogy, behaviorism, cognitivism, conditions of learning, Gestalt, and social learning. Addresses the difficulty of selecting an appropriate theory for training. (JOW)

    17. The chemistry of defense: theory and practice.

      PubMed Central

      Berenbaum, M R

      1995-01-01

      Defensive chemicals used by organisms for protection against potential consumers are generally products of secondary metabolism. Such chemicals are characteristic of free-living organisms with a limited range of movement or limited control over their movements. Despite the fact that chemical defense is widespread among animals as well as plants, the vast majority of theories advanced to account for patterns of allocation of energy and materials to defensive chemistry derive exclusively from studies of plant-herbivore interactions. Many such theories place an undue emphasis on primary physiological processes that are unique to plants (e.g., photosynthesis), rendering such theories limited in their utility or predictive power. The general failure of any single all-encompassing theory to gain acceptance to date may indicate that such a theory might not be a biologically realistic expectation. In lieu of refining theory, focusing attention on the genetic and biochemical mechanisms that underlie chemical defense allocation is likely to provide greater insights into understanding patterns across taxa. In particular, generalizations derived from understanding such mechanisms in natural systems have immediate applications in altering patterns of human use of natural and synthetic chemicals for pest control. PMID:7816816

    18. Relating theories via renormalization

      NASA Astrophysics Data System (ADS)

      Kadanoff, Leo P.

      2013-02-01

      The renormalization method is specifically aimed at connecting theories describing physical processes at different length scales and thereby connecting different theories in the physical sciences. The renormalization method used today is the outgrowth of 150 years of scientific study of thermal physics and phase transitions. Different phases of matter show qualitatively different behaviors separated by abrupt phase transitions. These qualitative differences seem to be present in experimentally observed condensed-matter systems. However, the "extended singularity theorem" in statistical mechanics shows that sharp changes can only occur in infinitely large systems. Abrupt changes from one phase to another are signaled by fluctuations that show correlation over infinitely long distances, and are measured by correlation functions that show algebraic decay as well as various kinds of singularities and infinities in thermodynamic derivatives and in measured system parameters. Renormalization methods were first developed in field theory to get around difficulties caused by apparent divergences at both small and large scales. However, no renormalization gives a fully satisfactory formulation of field theory. The renormalization (semi-)group theory of phase transitions was put together by Kenneth G. Wilson in 1971 based upon ideas of scaling and universality developed earlier in the context of phase transitions and of couplings dependent upon spatial scale coming from field theory. Correlations among regions with fluctuations in their order underlie renormalization ideas. Wilson's theory is the first approach to phase transitions to agree with the extended singularity theorem. Some of the history of the study of these correlations and singularities is recounted, along with the history of renormalization and related concepts of scaling and universality. Applications, particularly to condensed-matter physics and particle physics, are summarized. This note is partially a

    19. A theory of generalized Bloch oscillations.

      PubMed

      Duggen, Lars; Lew Yan Voon, L C; Lassen, Benny; Willatzen, Morten

      2016-04-20

      Bloch oscillations of electrons are shown to occur for cases when the energy spectrum does not consist of the traditional evenly-spaced ladders and the potential gradient does not result from an external electric field. A theory of such generalized Bloch oscillations is presented and an exact calculation is given to confirm this phenomenon. Our results allow for a greater freedom of design for experimentally observing Bloch oscillations. For strongly coupled oscillator systems displaying Bloch oscillations, it is further demonstrated that reordering of oscillators leads to destruction of Bloch oscillations. We stipulate that the presented theory of generalized Bloch oscillations can be extended to other systems such as acoustics and photonics.

    20. The Q sort theory and technique.

      PubMed

      Nyatanga, L

      1989-10-01

      This paper is based on the author's experience of using the Q sort technique with BA Social Sciences (BASS) students, and the community psychiatric nursing (CPN, ENB No 811 course). The paper focuses on two main issues: 1. The theoretical assumptions underpinning the Q Sort technique. Carl Rogers' self theory and some of the values of humanistic psychology are summarised. 2. The actual technique procedure and meaning of results are highlighted. As the Q Sort technique is potentially useful in a variety of sittings some of which are listed in this paper, the emphasis has deliberately been placed in understanding the theoretical underpinning and the operationalisation (sensitive interpretation) of the theory to practice.