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  1. Potential theory

    CERN Document Server

    Helms, Lester L

    2014-01-01

    Potential Theory presents a clear path from calculus to classical potential theory and beyond, with the aim of moving the reader into the area of mathematical research as quickly as possible. The subject matter is developed from first principles using only calculus. Commencing with the inverse square law for gravitational and electromagnetic forces and the divergence theorem, the author develops methods for constructing solutions of Laplace's equation on a region with prescribed values on the boundary of the region. The latter half of the book addresses more advanced material aimed at those with the background of a senior undergraduate or beginning graduate course in real analysis. Starting with solutions of the Dirichlet problem subject to mixed boundary conditions on the simplest of regions, methods of morphing such solutions onto solutions of Poisson's equation on more general regions are developed using diffeomorphisms and the Perron-Wiener-Brelot method, culminating in application to Brownian motion. In ...

  2. Potential Theory

    CERN Document Server

    Lukeš, Jaroslav; Netuka, Ivan; Veselý, Jiří

    1988-01-01

    Within the tradition of meetings devoted to potential theory, a conference on potential theory took place in Prague on 19-24, July 1987. The Conference was organized by the Faculty of Mathematics and Physics, Charles University, with the collaboration of the Institute of Mathematics, Czechoslovak Academy of Sciences, the Department of Mathematics, Czech University of Technology, the Union of Czechoslovak Mathematicians and Physicists, the Czechoslovak Scientific and Technical Society, and supported by IMU. During the Conference, 69 scientific communications from different branches of potential theory were presented; the majority of them are in­ cluded in the present volume. (Papers based on survey lectures delivered at the Conference, its program as well as a collection of problems from potential theory will appear in a special volume of the Lecture Notes Series published by Springer-Verlag). Topics of these communications truly reflect the vast scope of contemporary potential theory. Some contributions deal...

  3. Quantum potential theory

    CERN Document Server

    Schürmann, Michael

    2008-01-01

    This volume contains the revised and completed notes of lectures given at the school "Quantum Potential Theory: Structure and Applications to Physics," held at the Alfried-Krupp-Wissenschaftskolleg in Greifswald from February 26 to March 10, 2007. Quantum potential theory studies noncommutative (or quantum) analogs of classical potential theory. These lectures provide an introduction to this theory, concentrating on probabilistic potential theory and it quantum analogs, i.e. quantum Markov processes and semigroups, quantum random walks, Dirichlet forms on C* and von Neumann algebras, and boundary theory. Applications to quantum physics, in particular the filtering problem in quantum optics, are also presented.

  4. Potential theory of radiation

    International Nuclear Information System (INIS)

    Chiu, Hueihuang.

    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

  5. Chemical potentials in gauge theories

    International Nuclear Information System (INIS)

    Actor, A.; Pennsylvania State Univ., Fogelsville

    1985-01-01

    One-loop calculations of the thermodynamic potential Ω are presented for temperature gauge and non-gauge theories. Prototypical formulae are derived which give Ω as a function of both (i) boson and/or fermion chemical potential, and in the case of gauge theories (ii) the thermal vacuum parameter Asub(O)=const (Asub(μ) is the euclidean gauge potential). From these basic abelian gauge theory formulae, the one-loop contribution to Ω can readily be constructed for Yang-Mills theories, and also for non-gauge theories. (orig.)

  6. Potential Theory of Multicomponent Adsorption

    DEFF Research Database (Denmark)

    Shapiro, Alexander; Stenby, Erling Halfdan

    1998-01-01

    We developed a theory of multicomponent adsorption on the basis of the potential concept originally suggested by Polanyi. The mixture is considered as a heterogeneous substance segregated in the external field emitted by the adsorbent. The same standard equation of state, with no additional fitting...... and high degree of predictability of the theory developed....... the potential theory and the spreading pressure concept is established, and problems of the theory consistency are studied. Numerical algorithms are suggested for evaluation of the segregated state of the mixture in the potential field of adsorption forces. Comparison with experimental data shows good agreement...

  7. Potential Theory Surveys and Problems

    CERN Document Server

    Lukeš, Jaroslav; Netuka, Ivan; Veselý, Jiří

    1988-01-01

    The volume comprises eleven survey papers based on survey lectures delivered at the Conference in Prague in July 1987, which covered various facets of potential theory, including its applications in other areas. The survey papers deal with both classical and abstract potential theory and its relations to partial differential equations, stochastic processes and other branches such as numerical analysis and topology. A collection of problems from potential theory, compiled on the occasion of the conference, is included, with additional commentaries, in the second part of this volume.

  8. Introduction to heat potential theory

    CERN Document Server

    Watson, Neil A

    2012-01-01

    This book is the first to be devoted entirely to the potential theory of the heat equation, and thus deals with time dependent potential theory. Its purpose is to give a logical, mathematically precise introduction to a subject where previously many proofs were not written in detail, due to their similarity with those of the potential theory of Laplace's equation. The approach to subtemperatures is a recent one, based on the Poisson integral representation of temperatures on a circular cylinder. Characterizations of subtemperatures in terms of heat balls and modified heat balls are proved, and thermal capacity is studied in detail. The generalized Dirichlet problem on arbitrary open sets is given a treatment that reflects its distinctive nature for an equation of parabolic type. Also included is some new material on caloric measure for arbitrary open sets. Each chapter concludes with bibliographical notes and open questions. The reader should have a good background in the calculus of functions of several vari...

  9. Potential Theory of Multicomponent Adsorption

    DEFF Research Database (Denmark)

    Shapiro, Alexander; Stenby, Erling Halfdan

    1998-01-01

    We developed a theory of multicomponent adsorption on the basis of the potential concept originally suggested by Polanyi. The mixture is considered as a heterogeneous substance segregated in the external field emitted by the adsorbent. The same standard equation of state, with no additional fitting...... parameters, is used for the segregated and for the bulk phases. With this approach, few parameters are needed to correlate pure component adsorption isotherms. These parameters may be used to predict adsorption equilibria of multicomponent mixtures without additional adjustment. A connection between...... the potential theory and the spreading pressure concept is established, and problems of the theory consistency are studied. Numerical algorithms are suggested for evaluation of the segregated state of the mixture in the potential field of adsorption forces. Comparison with experimental data shows good agreement...

  10. Diatomic interaction potential theory applications

    CERN Document Server

    Goodisman, Jerry

    2013-01-01

    Diatomic Interaction Potential Theory, Volume 2: Applications discusses the variety of applicable theoretical material and approaches in the calculations for diatomic systems in their ground states. The volume covers the descriptions and illustrations of modern calculations. Chapter I discusses the calculation of the interaction potential for large and small values of the internuclear distance R (separated and united atom limits). Chapter II covers the methods used for intermediate values of R, which in principle means any values of R. The Hartree-Fock and configuration interaction schemes des

  11. Potential theory for directed networks.

    Directory of Open Access Journals (Sweden)

    Qian-Ming Zhang

    Full Text Available 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.

  12. Potential Theory for Directed Networks

    Science.gov (United States)

    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

  13. Effective potentials in gauge field theories

    International Nuclear Information System (INIS)

    Caldas, P.S.S.; Fleming, H.; Garcia, R.L.

    An elementary and very efficient method for computing the effective potential of any theory containing scalar bosons is described. Examples include massless scalar electrodynamics and Yang-Mills theories [pt

  14. Magnetic fields, special relativity and potential theory elementary electromagnetic theory

    CERN Document Server

    Chirgwin, B H; Kilmister, C W

    1972-01-01

    Magnetic Fields, Special Relativity and Potential Theory is an introduction to electromagnetism, special relativity, and potential theory, with emphasis on the magnetic field of steady currents (magnetostatics). Topics covered range from the origin of the magnetic field and the magnetostatic scalar potential to magnetization, electromagnetic induction and magnetic energy, and the displacement current and Maxwell's equations. This volume is comprised of five chapters and begins with an overview of magnetostatics, followed by a chapter on the methods of solving potential problems drawn from elec

  15. Wavepacket scattering in potential theory

    International Nuclear Information System (INIS)

    Weber, T.A.; Hammer, C.L.

    1977-01-01

    A contour integration technique is developed which enforces the initial conditions for wavepacket-potential scattering. The expansion coefficients for the exact energy eigenstate expansion are automatically expressed in terms of the plane wave expansion coefficients of the initial wavepacket, thereby simplifying what is usually a tedious, mathematical process. The method is applicable regardless of the initial spatial separation of the wavepacket from the scattering center

  16. Theory of complex potential scattering

    International Nuclear Information System (INIS)

    Kok, L.P.; Haeringen, H.v.

    1981-01-01

    We study the effect of the addition of a complex potential lambdaV/sub sep/ to an arbitrary Schroedinger operator H = H 0 +V on the singularities of the S matrix, as a function of lambda. Here V/sub sep/ is a separable interaction, and lambda is a complex coupling parameter. The paths of these singularities are determined to a great extent by certain saddle points in the momentum (or energy) plane. We explain certain critical phenomena recently reported in the literature. Associated with these saddles are branch-type singularities in the complex lambda plane, which are dynamical in origin. Some examples are discussed in detail

  17. Bond-order potentials: Theory and implementation

    International Nuclear Information System (INIS)

    Horsfield, A.P.; Bratkovsky, A.M.; Fearn, M.; Pettifor, D.G.; Aoki, M.

    1996-01-01

    The background theory and the details required for implementation of bond-order potentials are presented in a systematic fashion. The theory is an O(N) implementation of tight binding that is naturally parallelizable. Further, it is straightforward to show how the lowest-order approximation to the two-site expansion can reproduce the Tersoff potential. The accuracy of the forces is demonstrated by means of constant-energy molecular dynamics, for which the energy is found to be very well conserved. Thus, the method is both an efficient computational method and a useful analytic tool for the atomistic simulation of materials. copyright 1996 The American Physical Society

  18. The tachyon potential in string theory

    International Nuclear Information System (INIS)

    Banks, T.

    1991-01-01

    We argue that the tachyon potential in string theory is exactly given by the unstable quadratic mass term calculated perturbatively around the critical string. The argument is given in terms of the sigma model formulation. The same result follows from the exact Wilson renormalization group equations. The discrepancy with previous calculations of the tachyon potential is explained by the fact that other authors worked near the tachyon mass shell where it is impossible to distinguish a potential from derivative terms in the effective action. (orig.)

  19. Multiple scattering theory for space filling potentials

    International Nuclear Information System (INIS)

    Butler, W.H.; Brown, R.G.; Nesbet, R.K.

    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

  20. Effective field theory approaches for tensor potentials

    Energy Technology Data Exchange (ETDEWEB)

    Jansen, Maximilian

    2016-11-14

    Effective field theories are a widely used tool to study physical systems at low energies. We apply them to systematically analyze two and three particles interacting via tensor potentials. Two examples are addressed: pion interactions for anti D{sup 0}D{sup *0} scattering to dynamically generate the X(3872) and dipole interactions for two and three bosons at low energies. For the former, the one-pion exchange and for the latter, the long-range dipole force induce a tensor-like structure of the potential. We apply perturbative as well as non-perturbative methods to determine low-energy observables. The X(3872) is of major interest in modern high-energy physics. Its exotic characteristics require approaches outside the range of the quark model for baryons and mesons. Effective field theories represent such methods and provide access to its peculiar nature. We interpret the X(3872) as a hadronic molecule consisting of neutral D and D{sup *} mesons. It is possible to apply an effective field theory with perturbative pions. Within this framework, we address chiral as well as finite volume extrapolations for low-energy observables, such as the binding energy and the scattering length. We show that the two-point correlation function for the D{sup *0} meson has to be resummed to cure infrared divergences. Moreover, next-to-leading order coupling constants, which were introduced by power counting arguments, appear to be essential to renormalize the scattering amplitude. The binding energy as well as the scattering length display a moderate dependence on the light quark masses. The X(3872) is most likely deeper bound for large light quark masses. In a finite volume on the other hand, the binding energy significantly increases. The dependence on the light quark masses and the volume size can be simultaneously obtained. For bosonic dipoles we apply a non-perturbative, numerical approach. We solve the Lippmann-Schwinger equation for the two-dipole system and the Faddeev

  1. Potential-functional embedding theory for molecules and materials.

    Science.gov (United States)

    Huang, Chen; Carter, Emily A

    2011-11-21

    We introduce a potential-functional embedding theory by reformulating a recently proposed density-based embedding theory in terms of functionals of the embedding potential. This potential-functional based theory completes the dual problem in the context of embedding theory for which density-functional embedding theory has existed for two decades. With this potential-functional formalism, it is straightforward to solve for the unique embedding potential shared by all subsystems. We consider charge transfer between subsystems and discuss how to treat fractional numbers of electrons in subsystems. We show that one is able to employ different energy functionals for different subsystems in order to treat different regions with theories of different levels of accuracy, if desired. The embedding potential is solved for by directly minimizing the total energy functional, and we discuss how to efficiently calculate the gradient of the total energy functional with respect to the embedding potential. Forces are also derived, thereby making it possible to optimize structures and account for nuclear dynamics. We also extend the theory to spin-polarized cases. Numerical examples of the theory are given for some homo- and hetero-nuclear diatomic molecules and a more complicated test of a six-hydrogen-atom chain. We also test our theory in a periodic bulk environment with calculations of basic properties of bulk NaCl, by treating each atom as a subsystem. Finally, we demonstrate the theory for water adsorption on the MgO(001)surface.

  2. Kramers Turnover Theory for a Triple Well Potential

    International Nuclear Information System (INIS)

    Pollak, E.; Talkner, P.

    2001-01-01

    Kramers turnover theory is solved for a particle in a symmetric triple well potential for temperatures above the crossover temperature between tunneling and activated barrier crossing. Comparison with the turnover theory for a double well potential shows that the presence of the intermediate well always leads to a decrease of the reaction rate. At most though, the rate is a factor of two smaller than in the case of a double well potential. (author)

  3. Potential theory and the Lorenz condition

    DEFF Research Database (Denmark)

    Appel-Hansen, Jørgen

    1994-01-01

    When potentials are used to calculate the electromagnetic field intensities choices may be made. The present study is carried out in order to outline the various possibilities. It looks like the types of choices and their number depend on the actual situation and the preferences of the researcher...

  4. A density functional theory-based chemical potential equalisation

    Indian Academy of Sciences (India)

    A chemical potential equalisation scheme is proposed for the calculation of these quantities and hence the dipole polarizability within the framework of density functional theory based linear response theory. The resulting polarizability is expressed in terms of the contributions from individual atoms in the molecule. A few ...

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

    NARCIS (Netherlands)

    R.-J. Lange (Rutger-Jan)

    2012-01-01

    markdownabstractThis 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 some seemingly ill-defined potential. The Laplacian of the indicator can be interpreted using the

  6. Effective potential in Lorentz-breaking field theory models

    Energy Technology Data Exchange (ETDEWEB)

    Baeta Scarpelli, A.P. [Centro Federal de Educacao Tecnologica, Nova Gameleira Belo Horizonte, MG (Brazil); Setor Tecnico-Cientifico, Departamento de Policia Federal, Belo Horizonte, MG (Brazil); Brito, L.C.T. [Universidade Federal de Lavras, Departamento de Fisica, Lavras, MG (Brazil); Felipe, J.C.C. [Universidade Federal de Lavras, Departamento de Fisica, Lavras, MG (Brazil); Universidade Federal dos Vales do Jequitinhonha e Mucuri, Instituto de Engenharia, Ciencia e Tecnologia, Veredas, Janauba, MG (Brazil); Nascimento, J.R.; Petrov, A.Yu. [Universidade Federal da Paraiba, Departamento de Fisica, Joao Pessoa, Paraiba (Brazil)

    2017-12-15

    We calculate explicitly the one-loop effective potential in different Lorentz-breaking field theory models. First, we consider a Yukawa-like theory and some examples of Lorentz-violating extensions of scalar QED. We observe, for the extended QED models, that the resulting effective potential converges to the known result in the limit in which Lorentz symmetry is restored. Besides, the one-loop corrections to the effective potential in all the cases we study depend on the background tensors responsible for the Lorentz-symmetry violation. This has consequences for physical quantities like, for example, in the induced mass due to the Coleman-Weinberg mechanism. (orig.)

  7. Effective potential in Lorentz-breaking field theory models

    International Nuclear Information System (INIS)

    Baeta Scarpelli, A.P.; Brito, L.C.T.; Felipe, J.C.C.; Nascimento, J.R.; Petrov, A.Yu.

    2017-01-01

    We calculate explicitly the one-loop effective potential in different Lorentz-breaking field theory models. First, we consider a Yukawa-like theory and some examples of Lorentz-violating extensions of scalar QED. We observe, for the extended QED models, that the resulting effective potential converges to the known result in the limit in which Lorentz symmetry is restored. Besides, the one-loop corrections to the effective potential in all the cases we study depend on the background tensors responsible for the Lorentz-symmetry violation. This has consequences for physical quantities like, for example, in the induced mass due to the Coleman-Weinberg mechanism. (orig.)

  8. Effective potential kinetic theory for strongly coupled plasmas

    Science.gov (United States)

    Baalrud, Scott D.; Daligault, Jérôme

    2016-11-01

    The effective potential theory (EPT) is a recently proposed method for extending traditional plasma kinetic and transport theory into the strongly coupled regime. Validation from experiments and molecular dynamics simulations have shown it to be accurate up to the onset of liquid-like correlation parameters (corresponding to Γ ≃ 10-50 for the one-component plasma, depending on the process of interest). Here, this theory is briefly reviewed along with comparisons between the theory and molecular dynamics simulations for self-diffusivity and viscosity of the one-component plasma. A number of new results are also provided, including calculations of friction coefficients, energy exchange rates, stopping power, and mobility. The theory is also cast in the Landau and Fokker-Planck kinetic forms, which may prove useful for enabling efficient kinetic computations.

  9. Potential game theory applications in radio resource allocation

    CERN Document Server

    Lã, Quang Duy; Soong, Boon-Hee

    2016-01-01

    This book offers a thorough examination of potential game theory and its applications in radio resource management for wireless communications systems and networking. The book addresses two major research goals: how to identify a given game as a potential game, and how to design the utility functions and the potential functions with certain special properties in order to formulate a potential game. After proposing a unifying mathematical framework for the identification of potential games, the text surveys existing applications of this technique within wireless communications and networking problems found in OFDMA 3G/4G/WiFi networks, as well as next-generation systems such as cognitive radios and dynamic spectrum access networks. Professionals interested in understanding the theoretical aspect of this specialized field will find Potential Game Theory a valuable resource, as will advanced-level engineering students. It paves the way for extensive and rigorous research exploration on a topic whose capacity for...

  10. Dual potentials in non-Abelian gauge theories

    International Nuclear Information System (INIS)

    Caticha, A.

    1988-01-01

    Motivated by the possibility that confinement and superconductivity are similar phenomena, dual potentials are introduced into Yang-Mills theory in two different ways. Both are extensions of Zwanziger's two-potential formalism for Abelian charges and monopoles to the non-Abelian case. In the first approach the dual potentials carry a color index and there is a rather simple, although nonlocal, dual-variable formulation. In the second approach dual variables are introduced into the so-called Abelian projection of the SU(2) Yang-Mills theory. An interesting feature is that the quartic contact interactions are absent and there is a special gauge choice for which the theory takes on a ''purely electromagnetic'' form. More important, however, is the appearance of an additional Abelian magnetic gauge symmetry the dynamical breaking of which may be associated with confinement

  11. Scattering theory for one-dimensional step potentials

    International Nuclear Information System (INIS)

    Ruijsenaars, S.N.M.; Bongaarts, P.J.M.

    1977-01-01

    The scattering theory is treated for the one-dimensional Dirac equation with potentials that are bounded, measurable, real-valued functions on the real line, having constant values, not necessarily the same, on the left and on the right side of a compact interval. Such potentials appear in the Klein paradox. It is shown that appropriately modified wave operators exist and that the corresponding S-operator is unitary. The connection between time-dependent scattering theory and time-independent scattering theory in terms of incoming and outgoing plane wave solutions is established and some further properties are proved. All results and their proofs have a straightforward translation to the one-dimensional Schroedinger equation with the same class of step potentials

  12. Applications of potential theory computations to transonic aeroelasticity

    Science.gov (United States)

    Edwards, J. W.

    1986-01-01

    Unsteady aerodynamic and aeroelastic stability calculations based upon transonic small disturbance (TSD) potential theory are presented. Results from the two-dimensional XTRAN2L code and the three-dimensional XTRAN3S code are compared with experiment to demonstrate the ability of TSD codes to treat transonic effects. The necessity of nonisentropic corrections to transonic potential theory is demonstrated. Dynamic computational effects resulting from the choice of grid and boundary conditions are illustrated. Unsteady airloads for a number of parameter variations including airfoil shape and thickness, Mach number, frequency, and amplitude are given. Finally, samples of transonic aeroelastic calculations are given. A key observation is the extent to which unsteady transonic airloads calculated by inviscid potential theory may be treated in a locally linear manner.

  13. Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory.

    Science.gov (United States)

    Song, Lingchun; Han, Jaebeom; Lin, Yen-lin; Xie, Wangshen; Gao, Jiali

    2009-10-29

    The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital theory and density functional theory. The X-Pol potential was designed to provide a novel theoretical framework for developing next-generation force fields for biomolecular simulations. Importantly, the X-Pol potential is a general method, which can be employed with any level of electronic structure theory. The present study illustrates the implementation of the X-Pol method using ab initio Hartree-Fock theory and hybrid density functional theory. The computational results are illustrated by considering a set of bimolecular complexes of small organic molecules and ions with water. The computed interaction energies and hydrogen bond geometries are in good accord with CCSD(T) calculations and B3LYP/aug-cc-pVDZ optimizations.

  14. Phase transitions at finite chemical potential in grand unified theories

    International Nuclear Information System (INIS)

    Bailin, D.; Love, A.

    1984-01-01

    We discuss the circumstances in which non-zero chemical potentials might prevent symmetry restoration in phase transitions in the early universe at grand unification or partial unification scales. The general arguments are illustrated by consideration of SO(10) and SU(5) grand unified theories. (orig.)

  15. Generalized KKR-theory for non-muffin-tin potentials

    NARCIS (Netherlands)

    Molenaar, J.

    1989-01-01

    The author shows that the secular equation in KKR (Korringa, Kohn and Rostoker) theory retains its separable structure also in the case of non-muffin-tin potentials. This generalisation has been extensively discussed recently. During this discussion, in which the possible necessity of so-called near

  16. THE HEURISTIC POTENTIAL OF ANOMIE THEORY IN MODERN CRIMINOLOGY

    Directory of Open Access Journals (Sweden)

    Alexander Vladislavovich Pletnev

    2015-01-01

    Full Text Available This article deals with modern English theories of anomie. They can be used in Russian criminology.  The main goal of article consists in detection of actual theories of anomie and definition of prospects of their use. As modern theories of anomie are poorly submitted in the Russian sociological and criminological literature, the subject of research is actual. This work contains the analysis of opportunities for adoption of modern conceptions of anomie of individual in Russian practice. During research development of the theory of anomie in the history of sociology was considered. The problem of anomie was admitted actual antique Greece. Anomie which is today concerned with normlessness and related to alienation is associated primarily with the works of Durkheim and Merton. Anomia developed in research by MacIver and Srole as a characteristic of individuals and related to the breakdown of the individual’s sense of attachment to society. Results of theoretical research show that theories of anomie of the personality have the greatest heuristic potential for modern Russian science. Other important conclusion of research is one that the anomie can have some sources of emergence. Further studying of this subject is necessary because English-language theories of anomie contain a set of theoretical and empirical results which can be used in the Russian criminology.

  17. Three-nucleon scattering by using chiral perturbation theory potential

    International Nuclear Information System (INIS)

    Kamata, Hiroyuki

    2003-01-01

    Three-nucleon scattering problems are studied by using two-nucleon and three-nucleon potentials derived from chiral perturbation theory. The three-nucleon term is shown to appear in the effective potential of the rank of next-to-next-to-leading order (NNLO). New three-nucleon forces are taken into consideration in addition to the conventional Fujita-Miyazawa (FM) type three-nucleon potential. Two-nucleon potential of the chiral perturbation theory is as precise as the conventional ones in low energy region. The FM type three-nucleon force which explains Sagara discrepancy in high energy region is introduced automatically. Concerning the Ay puzzle, the results seems to behave as if the puzzle has been solved at the level of NLO, but at the NNLO (without three-nucleon force) level the result is similar to the cases of conventional potential indicating the need of three-nucleon force. In contrast to the FM type three-nucleon force, five free parameters exist in the new D and E type three-nucleon forces introduced by the NNLO, but they are reduced to two independent parameters by antisymmetrization, which are found to be sensitive to the coupling energy of tritons and to the nd scattering length (spin doublet state). Parameters determined from them cannot give satisfactory answer to the A y puzzle. It seems, however, too hasty to conclude that A y puzzle cannot be solved by the chiral perturbation theory. (S. Funahashi)

  18. Time-dependent potential-functional embedding theory

    International Nuclear Information System (INIS)

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

    2014-01-01

    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 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 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

  19. Effective potential for spontaneously broken gauge theories and gauge hierarchies

    International Nuclear Information System (INIS)

    Hagiwara, T.; Ovrut, B.

    1979-01-01

    The Appelquist-Carazzone effective-field-theory method, where one uses effective light-field coupling constants dependent on the heavy-field sector, is explicitly shown to be valid for the discussion of the gauge-hierarchy problem in grand unified gauge models. Using the method of functionals we derive an expression for the one-loop approximation to the scalar-field effective potential for spontaneously broken theories in an arbitrary R/sub xi/ gauge. We argue that this potential generates, through its derivatives, valid zero-momentum, one-particle-irreducible vertices for any value of xi (not just the xi→infinity Landau gauge). The equation that the one-loop vacuum correction must satisfy is presented, and we solve this equation for a number of spontaneously broken theories including gauge theories with gauge groups U(1) and SO(3). We find that a one-loop vacuum shift in a massless, non-Goldstone direction occurs via the Coleman-Weinberg mechanism with an effective coupling constant dependent on the heavy-field sector

  20. The potentials of the gauged N=8 supergravity theories

    International Nuclear Information System (INIS)

    Hull, C.M.

    1985-01-01

    The potentials of the SO(p,q) gaugings of N=8 supergravity are investigated for critical points. The SO(7,1) gauging has no G 2 -invariant critical points, the SO(6,2) theory has no SU(3) invariant critical points and the SO(5,3) gauging has only one SO(5)-invariant critical point, with positive cosmological constant, SO(5) x SO(3) symmetry and no supersymmetry. (orig.)

  1. Electromagnetic waves in dusty magnetoplasmas using two-potential theory

    International Nuclear Information System (INIS)

    Zubia, K.; Jamil, M.; Salimullah, M.

    2009-01-01

    The low-frequency long wavelength electromagnetic waves, viz., shear Alfven waves in a cold dusty plasma, have been examined employing two-potential theory and plasma fluid model. The presence of the unmagnetized dust particles and magnetized plasma components gives rise to a new ion-dust lower hybrid cutoff frequency for the electromagnetic shear Alfven wave propagation. The importance and relevance of the present work to the space dusty plasma environments are also pointed out.

  2. Cosmological solutions in string theory with dilaton self interaction potential

    International Nuclear Information System (INIS)

    Mora, C.; Pimentel, L.O.

    2003-01-01

    In this work we present homogeneous and isotropic cosmological solutions for the low energy limit of string theory with a self interacting potential for the scalar field. For a potential that is a linear combination of two exponential, a family of exact solutions are found for the different spatial curvatures. Among this family a non singular accelerating solution for positive curvature is singled out and the violation of the energy conditions for that solution is studied, and also its astrophysical consequences. The string coupling for this solution is finite. (Author)

  3. Comparison of potential models through heavy quark effective theory

    International Nuclear Information System (INIS)

    Amundson, J.F.

    1995-01-01

    I calculate heavy-light decay constants in a nonrelativistic potential model. The resulting estimate of heavy quark symmetry breaking conflicts with similar estimates from lattice QCD. I show that a semirelativistic potential model eliminates the conflict. Using the results of heavy quark effective theory allows me to identify and compensate for shortcomings in the model calculations in addition to isolating the source of the differences in the two models. The results lead to a rule as to where the nonrelativistic quark model gives misleading predictions

  4. Modified potentials in many-body perturbation theory

    International Nuclear Information System (INIS)

    Silver, D.M.; Bartlett, R.J.

    1976-01-01

    Many-body perturbation-theory calculations of the pair-correlation energy within the regime of various finite expansions in two-center Slater-type basis sets are performed using a wide variety of modified potentials for the determination of unoccupied orbitals. To achieve meaningful convergence, it appears that the perturbation series must be carried through third order, using shifted denominators to include contributions from various higher-order diagrams. Moreover, certain denominator shifts are found necessary to ensure that a negative-definite resolvent accompanies the perturbation scheme when an arbitrary modified potential is employed. Through third order with denominator shifts, well-behaved modified potentials are found to give results that are equivalent, within 1 kcal/mole, to those obtained for pair-correlation energies with the standard self-consistent-field-V/sup N/ potential

  5. Generating functionals for quantum field theories with random potentials

    International Nuclear Information System (INIS)

    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. On quantum corrected Kahler potentials in F-theory

    CERN Document Server

    García-Etxebarria, Iñaki; Savelli, Raffaele; Shiu, Gary

    2013-01-01

    We work out the exact in string coupling and perturbatively exact in \\alpha' result for the vector multiplet moduli K\\"ahler potential in a specific N=2 compactification of F-theory. The well-known correction cubic in {\\alpha}' is absent, but there is a rich structure of corrections at all even orders in \\alpha'. Moreover, each of these orders independently displays an SL(2,Z) invariant set of corrections in the string coupling. This generalizes earlier findings to the case of a non-trivial elliptic fibration. Our results pave the way for the analysis of quantum corrections in the more complicated N=1 context, and may have interesting implications for the study of moduli stabilization in string theory.

  7. Algebraic perturbation theory for dense liquids with discrete potentials

    Science.gov (United States)

    Adib, Artur B.

    2007-06-01

    A simple theory for the leading-order correction g1(r) to the structure of a hard-sphere liquid with discrete (e.g., square-well) potential perturbations is proposed. The theory makes use of a general approximation that effectively eliminates four-particle correlations from g1(r) with good accuracy at high densities. For the particular case of discrete perturbations, the remaining three-particle correlations can be modeled with a simple volume-exclusion argument, resulting in an algebraic and surprisingly accurate expression for g1(r) . The structure of a discrete “core-softened” model for liquids with anomalous thermodynamic properties is reproduced as an application.

  8. Selection theory of free dendritic growth in a potential flow.

    Science.gov (United States)

    von Kurnatowski, Martin; Grillenbeck, Thomas; Kassner, Klaus

    2013-04-01

    The Kruskal-Segur approach to selection theory in diffusion-limited or Laplacian growth is extended via combination with the Zauderer decomposition scheme. This way nonlinear bulk equations become tractable. To demonstrate the method, we apply it to two-dimensional crystal growth in a potential flow. We omit the simplifying approximations used in a preliminary calculation for the same system [Fischaleck, Kassner, Europhys. Lett. 81, 54004 (2008)], thus exhibiting the capability of the method to extend mathematical rigor to more complex problems than hitherto accessible.

  9. Potential theory of adsorption for associating mixtures: possibilities and limitations

    DEFF Research Database (Denmark)

    Bjørner, Martin Gamel; Shapiro, Alexander; Kontogeorgis, Georgios

    2013-01-01

    The applicability of the Multicomponent Potential Theory of Adsorption (MPTA) for prediction of the adsorption equilibrium of several associating binary mixtures on different industrial adsorbents is investigated. In the MPTA the adsorbates are considered to be distributed fluids subject...... to describe the solid-fluid interactions. The potential is extended to include adsorbate-absorbent specific capacities rather than an adsorbent specific capacity. Correlations of pure component isotherms are generally excellent with individual capacities, although adsorption on silicas at different...... temperatures still poses a challenge. The quality of the correlations is usually independent on the applied EoS. Predictions for binary mixtures indicate that the MPTA+SRK is superior when adsorption occurs on non-polar or slightly polar adsorbents, while MPTA+CPA performs better for polar adsorbents, or when...

  10. Bourdieu's theory of practice and its potential in nursing research.

    Science.gov (United States)

    Rhynas, Sarah J

    2005-04-01

    This paper seeks to consider the utility of Bourdieu's "Theory of Practice" in nursing, and considers specifically its use as a framework for research exploring nurses' conceptualizations of illness and the patients in their care. Bourdieu's work uses the concepts of field, capital and habitus to explain interactions within the social world. This paper describes these concepts and their relationship with nursing is discussed using dementia care as an example. The work of French scholar Pierre Bourdieu has contributed to debates throughout the social sciences, but has had relatively little attention in the nursing literature. Pierre Bourdieu's work developed against a backdrop of change in the academic world. The emergence of the social sciences and the debate around objective and subjective styles of research were influential in the development of his "Theory of Practice". The importance of the conceptualization process is discussed, and the considerable potential influence of conceptualization on patient care is highlighted. Reflexivity is a cornerstone of Bourdieu's work, and is an important feature of nursing research. Examples of health care research using his work as a framework are discussed, and some of the challenges of the approach are outlined. The use of Bourdieu's "Theory of Practice" as a research framework could allow nurse researchers to explore the interactions of nurses with the structures, agents and symbols of illness within the field of care. This work could enhance understanding of how nurses view and react to patients in their care, and promote the development of practice innovations and policy change. The theory may, therefore, have much to offer future nursing research.

  11. Estimations of expectedness and potential surprise in possibility theory

    Science.gov (United States)

    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.

  12. Nonlinear theory of scattering by localized potentials in metals

    Energy Technology Data Exchange (ETDEWEB)

    Howard, I A [Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp (Belgium); March, N H [Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp (Belgium); Oxford University, Oxford (United Kingdom); Echenique, P M [Donostia International Physics Center (DIPC), 20018 San Sebastian, Basque Country (Spain); Departamento de Fisica de Materiales and Centro Mixto CSIC-UPV/EHU, Facultad de Quimicas, UPV/EHU, Apartado 1072, 20080, San Sebastian (Spain)

    2003-11-14

    In early work, March and Murray gave a perturbation theory of the Dirac density matrix {gamma}(r, r') generated by a localized potential V(r) embedded in an initially uniform Fermi gas to all orders in V(r). For potentials sufficiently slowly varying in space, they summed the resulting series for r' = r to regain the Thomas-Fermi density {rho}(r) {proportional_to} [{mu} - V(r)]{sup 3/2}, with {mu} the chemical potential of the Fermi gas. For an admittedly simplistic repulsive central potential V(r) = vertical bar A vertical bar exp(-cr), it is first shown here that what amounts to the sum of the March-Murray series for the s-wave (only) contribution to the density, namely {rho}{sub s}(r, {mu}), can be obtained in closed form. Furthermore, for specific numerical values of A and c in this exponential potential, the long-range behaviour of {rho}{sub s}(r, {mu}) is related to the zero-potential form of March and Murray, which merely suffers a {mu}-dependent phase shift. This result is interpreted in relation to the recent high density screening theorem of Zaremba, Nagy and Echenique. A brief discussion of excess electrical resistivity caused by nonlinear scattering in a Fermi gas is added; this now involves an off-diagonal local density of states. Finally, for periodic lattices, contact is made with the quantum-mechanical defect centre models of Koster and Slater (1954 Phys. Rev. 96 1208) and of Beeby (1967 Proc. R. Soc. A 302 113), and also with the semiclassical approximation of Friedel (1954 Adv. Phys. 3 446). In appendices, solvable low-dimensional models are briefly summarized.

  13. Activity theory as a potential framework for technology research in ...

    African Journals Online (AJOL)

    This article attempts to expand and elaborate Activity Theory as a theory for studying human computer interaction in South Africa. It first sketches ways in which. Russian activity theory arising out of the work of Vygotsky may expand understandings of learning before elaborating the theory in terms of Engestrom's

  14. Psychological theory and pedagogical effectiveness: the learning promotion potential framework.

    Science.gov (United States)

    Tomlinson, Peter

    2008-12-01

    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. To propose an analytical or meta-theoretical framework based on the concept of learning promotion potential (LPP) as a basis for understanding the basic relationship between psychological insights and teaching strategies, and to draw out implications for psychology-based pedagogical design, development and research. This is a theoretical and meta-theoretical paper relying mainly on conceptual analysis, though also calling on psychological theory and research. Since teaching consists essentially in activity designed to promote learning, it follows that a teaching strategy has the potential in principle to achieve particular kinds of learning gains (LPP) to the extent that it embodies or stimulates the relevant learning processes on the part of learners and enables the teacher's functions of on-line monitoring and assistance for such learning processes. Whether a teaching strategy actually does realize its LPP by way of achieving its intended learning goals depends also on the quality of its implementation, in conjunction with other factors in the situated interaction that teaching always involves. The core role of psychology is to provide well-grounded indication of the nature of such learning processes and the teaching functions that support them, rather than to directly generate particular ways of teaching. A critically eclectic stance towards potential sources of psychological insight is argued for. Applying this framework, the paper proposes five kinds of issue to be attended to in the design and evaluation of psychology-based pedagogy. Other work proposing comparable ideas is briefly reviewed, with particular attention to similarities and a key difference with the ideas of Oser

  15. Classroom research in religious education: The potential of grounded theory

    OpenAIRE

    Rothgangel, Martin; Saup, Judith

    2017-01-01

    Grounded theory is one of the most common qualitative research strategies in social sciences. Currently, many applications of this theory are being developed for religious education. In the article it is argued that grounded theory deserves special attention for classroom research in religious education. For this reason, the basic features (fundamental openness and concurrence of data collection and analysis; constant comparison and asking analytical questions) as well as the coding strategie...

  16. The potential of speech act theory for New Testament exegesis ...

    African Journals Online (AJOL)

    Speech act theory as well offers New Testament exegesis some additional ways and means of approaching the text of the New Testament. This first in a series of two articles making a plea for the continued utilisation and application of this theory to the text of the New Testament, offers a brief discussion of the basic ...

  17. Ionization Potentials of Chemical Warfare Agents and Related Compounds Determined with Density Functional Theory

    National Research Council Canada - National Science Library

    Wright, J

    2000-01-01

    ...) agents at contaminated sites. Reported herein are theoretical ionization potentials for CW agents and their related compounds calculated using density functional theory at the B3LYP/6-311+G(2d,p) level of theory...

  18. The Theory of Institutional Disintegration: Conceptual Potential and Methdological Frameworks

    Directory of Open Access Journals (Sweden)

    Barbashin Maksim, Y.

    2016-03-01

    Full Text Available The methodological opportunities and conceptual frameworks of theory of institutional disintegration developed by the author and the implication of the theory in market studies are analyzed. The problem of institutional transformation is one of the main theoretical problems in new institutionalism. The author believes that social institutions describe acceptable and unacceptable economic behavior for economic agents, and the institutional disintegration is the result of the gradual evolution of norms and rules of behavior. Institutional disintegration starts as the result of the growth of default rules. In the paper, institutional exceptions are considered to be a product of institutional disintegration and the behavioral foundations of new markets. The theory explains how “inner” transformation of rules of behavior impacts on market development and market behavior of economic agents. Analyzing the methodological advantages and problems of such approach, the author comes to the conclusions that the theory of institutional disintegration has some methodological perspectives in institutional economics and market studies.

  19. The Theory of Institutional Disintegration: Conceptual Potential and Methdological Frameworks

    OpenAIRE

    Barbashin Maksim, Y.

    2016-01-01

    The methodological opportunities and conceptual frameworks of theory of institutional disintegration developed by the author and the implication of the theory in market studies are analyzed. The problem of institutional transformation is one of the main theoretical problems in new institutionalism. The author believes that social institutions describe acceptable and unacceptable economic behavior for economic agents, and the institutional disintegration is the result of the gradual evolution ...

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

    Science.gov (United States)

    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.

  1. Superfield approach to calculation of effective potential in supersymmetric field theories

    International Nuclear Information System (INIS)

    Bukhbinder, I.L.; Kuzenko, S.M.; Yarevskaya, Zh.V.

    1993-01-01

    Superfield method of computing effective potential in supersymmetric field theories is suggested. The one-loop effective potential of the Wess-Zumino model is found. The prescription for obtaining multi-loop corrections is described

  2. Structuration theory:reflections on its further potential for management accounting research

    OpenAIRE

    Coad, Alan; Jack, Lisa; Kholeif, Ahmed Othman Rashwan

    2015-01-01

    Purpose – This paper aims to examine the potential of strong structuration theory in management accounting research. Design/methodology/approach – The paper explains how the ontological perspective of strong structuration theory extends the work of Giddens and explores how the perspective overcomes a number of the limitations of existing management accounting research based on structuration theory. Findings – Strong structuration theory develops and extends the work of Giddens, providing grea...

  3. Event-related potential evidence for the processing efficiency theory.

    Science.gov (United States)

    Murray, N P; Janelle, C M

    2007-01-15

    The purpose of this study was to examine the central tenets of the processing efficiency theory using psychophysiological measures of attention and effort. Twenty-eight participants were divided equally into either a high or low trait anxiety group. They were then required to perform a simulated driving task while responding to one of four target light-emitting diodes. Cortical activity and dual task performance were recorded under two conditions -- baseline and competition -- with cognitive anxiety being elevated in the competitive session by an instructional set. Although driving speed was similar across sessions, a reduction in P3 amplitude to cue onset in the light detection task occurred for both groups during the competitive session, suggesting a reduction in processing efficiency as participants became more state anxious. Our findings provide more comprehensive and mechanistic evidence for processing efficiency theory, and confirm that increases in cognitive anxiety can result in a reduction of processing efficiency with little change in performance effectiveness.

  4. Chapter 8. Elementary notions on the quantum theory of potential scattering

    International Nuclear Information System (INIS)

    Anon.

    1977-01-01

    Elementary notions in quantum theory of potential scattering are exposed: stationary states of scattering, calculus of cross section, scattering by central potential, phase shift method. In complement, these questions are studied: free particle (stationary states of well defined kinetic momentum); phenomenological description of collisions with absorption; elementary examples of application of the scattering theory [fr

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

  7. On low energy scattering theory with Coulomb potentials

    International Nuclear Information System (INIS)

    Gibson, A.G.

    1985-09-01

    The scattering length is a very useful characteristic of the scattering phenomena. But in the presence of a combined potential (e.g. in nuclear physics, when Coulomb, the polarization and the strong potentials are to be added), the analytical definition of the scattering length in not unambigous and strictly defined. This problem is discussed in detail, the various alternatives are examined and compared. A practical suggestion is given for the proper choice of the definition and for the calculation of scattering length. Numerical solutions of the Schroedinger equation are compared with the results of different definitions. Some questions of application to nuclear physics are discussed. (D.Gy.)

  8. Absorption and fluorescence lineshape theory for polynomial potentials

    DEFF Research Database (Denmark)

    Anda, Andre; De Vico, Luca; Hansen, Thorsten

    2016-01-01

    The modeling of vibrations in optical spectra relies heavily on the simplifications brought about by using harmonic oscillators. However, realistic molecular systems can deviate substantially from this description. We develop two methods which show that the extension to arbitrarily shaped potenti...

  9. Potential Performance Theory (PPT): A General Theory of Task Performance Applied to Morality

    Science.gov (United States)

    Trafimow, David; Rice, Stephen

    2008-01-01

    People can use a variety of different strategies to perform tasks and these strategies all have two characteristics in common. First, they can be evaluated in comparison with either an absolute or a relative standard. Second, they can be used at varying levels of consistency. In the present article, the authors develop a general theory of task…

  10. Limit Formulae and Jump Relations of Potential Theory in Sobolev Spaces

    OpenAIRE

    Raskop, Thomas; Grothaus, Martin

    2009-01-01

    In this article we combine the modern theory of Sobolev spaces with the classical theory of limit formulae and jump relations of potential theory. Also other authors proved the convergence in Lebesgue spaces for integrable functions. The achievement of this paper is the L2 convergence for the weak derivatives of higher orders. Also the layer functions F are elements of Sobolev spaces and a two dimensional suitable smooth submanifold in R3, called regular Cm-surface. We are considering the pot...

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

    NARCIS (Netherlands)

    Takada, Satoshi; Saitoh, K.; Hayakawa, Hisao

    2016-01-01

    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

  12. Note on the evolution of the gravitational potential in Rastall scalar field theories

    International Nuclear Information System (INIS)

    Fabris, J.C.; Hamani Daouda, M.; Piattella, O.F.

    2012-01-01

    We investigate the evolution of the gravitational potential in Rastall scalar field theories. In a single component model a consistent perturbation theory, formulated in the Newtonian gauge, is possible only for γ=1, which is the General Relativity limit. On the other hand, the addition of another canonical fluid component allows to consider the case γ≠1.

  13. Role of potential scattering in the Shiba-Rusinov theory of the magnetic impurities in superconductors

    International Nuclear Information System (INIS)

    Okabe, Y.; Nagi, A.D.S.

    1983-01-01

    The Shiba-Rusinov theory of magnetic impurities in a superconductor is investigated, with special attention paid to the role of the potential scattering term in the electron-impurity interaction. The meaning of Anderson's theorem in the Shiba-Rusinov theory is discussed

  14. Quality of Life Theory II. Quality of Life as the Realization of Life Potential: A Biological Theory of Human Being

    Directory of Open Access Journals (Sweden)

    Soren Ventegodt

    2003-01-01

    Full Text Available This review presents one of the eight theories of the quality of life (QOL used for making the SEQOL (self-evaluation of quality of life questionnaire or the quality of life as realizing life potential. This theory is strongly inspired by Maslow and the review furthermore serves as an example on how to fulfill the demand for an overall theory of life (or philosophy of life, which we believe is necessary for global and generic quality-of-life research.Whereas traditional medical science has often been inspired by mechanical models in its attempts to understand human beings, this theory takes an explicitly biological starting point. The purpose is to take a close view of life as a unique entity, which mechanical models are unable to do. This means that things considered to be beyond the individual's purely biological nature, notably the quality of life, meaning in life, and aspirations in life, are included under this wider, biological treatise. Our interpretation of the nature of all living matter is intended as an alternative to medical mechanism, which dates back to the beginning of the 20th century. New ideas such as the notions of the human being as nestled in an evolutionary and ecological context, the spontaneous tendency of self-organizing systems for realization and concord, and the central role of consciousness in interpreting, planning, and expressing human reality are unavoidable today in attempts to scientifically understand all living matter, including human life.

  15. The relativistic two-body potentials of constraint theory from summation of Feynman diagrams

    OpenAIRE

    Jallouli, H.; Sazdjian, H.

    1996-01-01

    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 order ...

  16. Factors Influencing Mean Inner Potentials As Studied Using Electron Holography and Density Functional Theory

    DEFF Research Database (Denmark)

    Pennington, Robert S.

    reflect properties of the specimen. The phase can yield quantitative measurements of nanoscale electric and magnetic potentials. One such electrostatic potential is called the mean inner potential. The mean inner potential is the average electrostatic potential measured between the bulk of a material...... to analyze diffraction effects on the amplitude and the phase. There is relatively good comparison between image simulation and experimental data, but the experimental absorption parameter is found to differ between strongly and weakly diffracting conditions. Density functional theory simulations of the mean...

  17. Scale dependence of the average potential around the maximum in Φ4 theories

    International Nuclear Information System (INIS)

    Tetradis, N.; Wetterich, C.

    1992-04-01

    The average potential describes the physics at a length scale k - 1 by averaging out the degrees of freedom with characteristic moments larger than k. The dependence on k can be described by differential evolution equations. We solve these equations for the nonconvex part of the potential around the origin in φ 4 theories, in the phase with spontaneous symmetry breaking. The average potential is real and approaches the convex effective potential in the limit k → 0. Our calculation is relevant for processes for which the shape of the potential at a given scale is important, such as tunneling phenomena or inflation. (orig.)

  18. Robust global identifiability theory using potentials--Application to compartmental models.

    Science.gov (United States)

    Wongvanich, N; Hann, C E; Sirisena, H R

    2015-04-01

    This paper presents a global practical identifiability theory for analyzing and identifying linear and nonlinear compartmental models. The compartmental system is prolonged onto the potential jet space to formulate a set of input-output equations that are integrals in terms of the measured data, which allows for robust identification of parameters without requiring any simulation of the model differential equations. Two classes of linear and non-linear compartmental models are considered. The theory is first applied to analyze the linear nitrous oxide (N2O) uptake model. The fitting accuracy of the identified models from differential jet space and potential jet space identifiability theories is compared with a realistic noise level of 3% which is derived from sensor noise data in the literature. The potential jet space approach gave a match that was well within the coefficient of variation. The differential jet space formulation was unstable and not suitable for parameter identification. The proposed theory is then applied to a nonlinear immunological model for mastitis in cows. In addition, the model formulation is extended to include an iterative method which allows initial conditions to be accurately identified. With up to 10% noise, the potential jet space theory predicts the normalized population concentration infected with pathogens, to within 9% of the true curve. Copyright © 2015 Elsevier Inc. All rights reserved.

  19. One-Body Potential Theory of Molecules and Solids Modified Semiempirically for Electron Correlation

    International Nuclear Information System (INIS)

    March, N.H.

    2010-08-01

    The study of Cordero, March and Alonso (CMA) for four spherical atoms, Be,Ne,Mg and Ar, semiempirically fine-tunes the Hartree-Fock (HF) ground-state electron density by inserting the experimentally determined ionization potentials. The present Letter, first of all, relates this approach to the very recent work of Bartlett 'towards an exact correlated orbital theory for electrons'. Both methods relax the requirement of standard DFT that a one-body potential shall generate the exact ground-state density, though both work with high quality approximations. Unlike DFT, the CMA theory uses a modified HF non-local potential. It is finally stressed that this potential generates also an idempotent Dirac density matrix. The CMA approach is thereby demonstrated to relate, albeit approximately, to the DFT exchange-correlation potential. (author)

  20. REM - the Shape of Potentials for f(R) Theories in Cosmology and Tachyons

    CERN Document Server

    Vulcanov, Dumitru N; Sporea, Ciprian A

    2014-01-01

    We investigated the reverse engineering method (REM) for constructing the potential of the scalar field in cosmological theories based on metric f(R) gravity and Friedman Robertson Walker (FRW) metric. Then transposing the new field and Friedman equations in an algebraic computing special library (in Maple + GrTennsorII platform) we graphically investigate the shape of the potentials in terms of the scalar field in at least two type of cosmology with exponential and linear scale factor expansion. Some perspectives and conclusions relating these results with tachyonic cosmology theories are noticed.

  1. Scalar potential for the gauged Heisenberg algebra and a non-polynomial antisymmetric tensor theory

    International Nuclear Information System (INIS)

    D'Auria, R.; Ferrara, S.; Trigiante, M.; Vaula, S.

    2005-01-01

    We study some issues related to the effective theory of Calabi-Yau compactifications with fluxes in type II theories. At first the scalar potential for a generic electric Abelian gauging of the Heisenberg algebra, underlying all possible gaugings of R-R isometries, is presented and shown to exhibit, in some circumstances, a 'dual' no-scale structure under the interchange of hypermultiplets and vector multiplets. Subsequently a new setting of such theories, when all R-R scalars are dualized into antisymmetric tensors, is discussed. This formulation falls in the class of non-polynomial tensor theories considered long ago by Freedman and Townsend and it may be relevant for the introduction of both electric and magnetic charges

  2. Three loop HTL perturbation theory at finite temperature and chemical potential

    Energy Technology Data Exchange (ETDEWEB)

    Strickland, Michael [Department of Physics, Kent State University, Kent, OH 44242 (United States); Andersen, Jens O. [Department of Physics, Norwegian University of Science and Technology, N-7491 Trondheim (Norway); Bandyopadhyay, Aritra; Haque, Najmul; Mustafa, Munshi G. [Theory Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 700064 (India); Su, Nan [Faculty of Physics, University of Bielefeld, D-33615 Bielefeld (Germany)

    2014-11-15

    In this proceedings contribution we present a recent three-loop hard-thermal-loop perturbation theory (HTLpt) calculation of the thermodynamic potential for a finite temperature and chemical potential system of quarks and gluons. We compare the resulting pressure, trace anomaly, and diagonal/off-diagonal quark susceptibilities with lattice data. We show that there is good agreement between the three-loop HTLpt analytic result and available lattice data.

  3. An overview of means-end theory: potential application in consumer-oriented food product design

    NARCIS (Netherlands)

    Costa, A.I.A.; Dekker, M.; Jongen, W.M.F.

    2004-01-01

    This paper presents an overview of the means-end chain theory and associated techniques, and discusses the virtues and shortcomings of its potential application in consumer-oriented food product design. This overview, based on literature in the food area, presents also the process of conducting a

  4. Prediction of adsorption from liquid mixtures in microporous media by the potential theory

    DEFF Research Database (Denmark)

    Monsalvo, Matias Alfonso; Shapiro, Alexander

    2007-01-01

    Despite its industrial importance, adsorption from the liquid phase has been studied much less extensively than adsorption from the gas phase. In this paper, we study the adsorption of liquid mixtures on the basis of the multicomponent potential theory of adsorption (MPTA). The MPTA is based on t...

  5. Computation of hybrid static potentials in SU(3 lattice gauge theory

    Directory of Open Access Journals (Sweden)

    Reisinger Christian

    2018-01-01

    Full Text Available We compute hybrid static potentials in SU(3 lattice gauge theory. We present a method to automatically generate a large set of suitable creation operators with defined quantum numbers from elementary building blocks. We show preliminary results for several channels and discuss, which structures of the gluonic flux tube seem to be realized by the ground states in these channels.

  6. Approximate self-consistent potentials for density-functional-theory exchange-correlation functionals

    International Nuclear Information System (INIS)

    Cafiero, Mauricio; Gonzalez, Carlos

    2005-01-01

    We show that potentials for exchange-correlation functionals within the Kohn-Sham density-functional-theory framework may be written as potentials for simpler functionals multiplied by a factor close to unity, and in a self-consistent field calculation, these effective potentials find the correct self-consistent solutions. This simple theory is demonstrated with self-consistent exchange-only calculations of the atomization energies of some small molecules using the Perdew-Kurth-Zupan-Blaha (PKZB) meta-generalized-gradient-approximation (meta-GGA) exchange functional. The atomization energies obtained with our method agree with or surpass previous meta-GGA calculations performed in a non-self-consistent manner. The results of this work suggest the utility of this simple theory to approximate exchange-correlation potentials corresponding to energy functionals too complicated to generate closed forms for their potentials. We hope that this method will encourage the development of complex functionals which have correct boundary conditions and are free of self-interaction errors without the worry that the functionals are too complex to differentiate to obtain potentials

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

    International Nuclear Information System (INIS)

    Yang Jifeng; Ruan Jianhong

    2002-01-01

    The two loop effective potential of massless λφ 4 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

  8. Relating double field theory to the scalar potential of N=2 gauged supergravity

    Energy Technology Data Exchange (ETDEWEB)

    Blumenhagen, Ralph [Max-Planck-Institut für Physik (Werner-Heisenberg-Institut), Föhringer Ring 6, München, 80805 (Germany); Font, Anamaria [Max-Planck-Institut für Physik (Werner-Heisenberg-Institut), Föhringer Ring 6, München, 80805 (Germany); Arnold Sommerfeld Center for Theoretical Physics, LMU,Theresienstr. 37, München, 80333 (Germany); Plauschinn, Erik [Arnold Sommerfeld Center for Theoretical Physics, LMU,Theresienstr. 37, München, 80333 (Germany)

    2015-12-18

    The double field theory action in the flux formulation is dimensionally reduced on a Calabi-Yau three-fold equipped with non-vanishing type IIB geometric and non-geometric fluxes. First, we rewrite the metric-dependent reduced DFT action in terms of quantities that can be evaluated without explicitly knowing the metric on the Calabi-Yau manifold. Second, using properties of special geometry we obtain the scalar potential of N=2 gauged supergravity. After an orientifold projection, this potential is consistent with the scalar potential arising from the flux-induced superpotential, plus an additional D-term contribution.

  9. Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials.

    Science.gov (United States)

    Verma, Prakash; Bartlett, Rodney J

    2014-05-14

    This paper's objective is to create a "consistent" mean-field based Kohn-Sham (KS) density functional theory (DFT) meaning the functional should not only provide good total energy properties, but also the corresponding KS eigenvalues should be accurate approximations to the vertical ionization potentials (VIPs) of the molecule, as the latter condition attests to the viability of the exchange-correlation potential (VXC). None of the prominently used DFT approaches show these properties: the optimized effective potential VXC based ab initio dft does. A local, range-separated hybrid potential cam-QTP-00 is introduced as the basis for a "consistent" KS DFT approach. The computed VIPs as the negative of KS eigenvalue have a mean absolute error of 0.8 eV for an extensive set of molecule's electron ionizations, including the core. Barrier heights, equilibrium geometries, and magnetic properties obtained from the potential are in good agreement with experiment. A similar accuracy with less computational efforts can be achieved by using a non-variational global hybrid variant of the QTP-00 approach.

  10. Nucleation theory in Langevin's approach and lifetime of a Brownian particle in potential wells.

    Science.gov (United States)

    Alekseechkin, N V

    2008-07-14

    The multivariable theory of nucleation suggested by Alekseechkin [J. Chem. Phys. 124, 124512 (2006)] is further developed in the context of Langevin's approach. The use of this approach essentially enhances the capability of the nucleation theory, because it makes possible to consider the cases of small friction which are not taken into account by the classical Zel'dovich-Frenkel theory and its multivariable extensions. The procedure for the phenomenological determination of the nucleation parameters is described. Using the similarity of the Kramers model with that of nucleation, the lifetime of a Brownian particle in potential wells in various dimensionalities is calculated with the help of the expression for the steady state nucleation rate.

  11. Topological Landau-Ginzburg theory with a rational potential and the dispersionless KP hierarchy

    International Nuclear Information System (INIS)

    Aoyama, S.; Kodama, Y.

    1996-01-01

    Based on the dispersionless KP (dKP) theory, we study a topological Landau-Ginzburg (LG) theory characterized by a rational potential. Writing the dKP hierarchy in a general form treating all the primaries in an equal basis, we find that the hierarchy naturally includes the dispersionless (continuous) limit of Toda hierarchy and its generalizations having a finite number of primaries. Several flat solutions of the topological LG theory are obtained in this formulation, and are identified with those discussed by Dubrovin. We explicitly construct gravitational descendants for all the primary fields. Giving a residue formula for the 3-point functions of the fields, we show that these 3-point functions satisfy the topological recursion relation. The string equation is obtained as the generalized hodograph solutions of the dKP hierarchy, which show that all the gravitational effects to the constitutive equations (2-point functions) can be renormalized into the coupling constants in the small phase space. (orig.)

  12. Potential Functional Embedding Theory at the Correlated Wave Function Level. 2. Error Sources and Performance Tests.

    Science.gov (United States)

    Cheng, Jin; Yu, Kuang; Libisch, Florian; Dieterich, Johannes M; Carter, Emily A

    2017-03-14

    Quantum mechanical embedding theories partition a complex system into multiple spatial regions that can use different electronic structure methods within each, to optimize trade-offs between accuracy and cost. The present work incorporates accurate but expensive correlated wave function (CW) methods for a subsystem containing the phenomenon or feature of greatest interest, while self-consistently capturing quantum effects of the surroundings using fast but less accurate density functional theory (DFT) approximations. We recently proposed two embedding methods [for a review, see: Acc. Chem. Res. 2014 , 47 , 2768 ]: density functional embedding theory (DFET) and potential functional embedding theory (PFET). DFET provides a fast but non-self-consistent density-based embedding scheme, whereas PFET offers a more rigorous theoretical framework to perform fully self-consistent, variational CW/DFT calculations [as defined in part 1, CW/DFT means subsystem 1(2) is treated with CW(DFT) methods]. When originally presented, PFET was only tested at the DFT/DFT level of theory as a proof of principle within a planewave (PW) basis. Part 1 of this two-part series demonstrated that PFET can be made to work well with mixed Gaussian type orbital (GTO)/PW bases, as long as optimized GTO bases and consistent electron-ion potentials are employed throughout. Here in part 2 we conduct the first PFET calculations at the CW/DFT level and compare them to DFET and full CW benchmarks. We test the performance of PFET at the CW/DFT level for a variety of types of interactions (hydrogen bonding, metallic, and ionic). By introducing an intermediate CW/DFT embedding scheme denoted DFET/PFET, we show how PFET remedies different types of errors in DFET, serving as a more robust type of embedding theory.

  13. Surface effects on mean inner potentials studied using density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Pennington, Robert S., E-mail: robert.pennington@uni-ulm.de [Institute for Experimental Physics, Ulm University, Albert-Einstein-Allee 11, 89081 Ulm (Germany); Boothroyd, Chris B.; Dunin-Borkowski, Rafal E. [Ernst Ruska-Centre and Peter Grüneberg Institute, Forschungzentrum Jülich, 52425 Jülich (Germany)

    2015-12-15

    Quantitative materials characterization using electron holography frequently requires knowledge of the mean inner potential, but reported experimental mean inner potential measurements can vary widely. Using density functional theory, we have simulated the mean inner potential for materials with a range of different surface conditions and geometries. We use both “thin-film” and “nanowire” specimen geometries. We consider clean bulk-terminated surfaces with different facets and surface reconstructions using atom positions from both structural optimization and experimental data and we also consider surfaces both with and without adsorbates. We find that the mean inner potential is surface-dependent, with the strongest dependency on surface adsorbates. We discuss the outlook and perspective for future mean inner potential measurements. - Highlights: • Density functional theory (DFT) is used to simulate mean inner potentials (MIP). • Applications for MIP electron holography measurements are considered. • MIPs are found to be surface-dependent, for thin-film and nanowire geometries. • The DFT simulation precision is extensively tested for multiple materials. • Surface adsorbates can create a strong positive or negative effect.

  14. Microscopic optical model potential based on Brueckner-Hartree-Fock theory

    International Nuclear Information System (INIS)

    Li Lulu; Zhao Enguang; Zhou Shangui; Li Zenghua; Zuo Wei; Bonaccorso, Angela; Lonbardo, Umberto

    2010-01-01

    The optical model is one of the most important models in the study of nuclear reactions. In the optical model, the elastic channel is considered to be dominant and the contributions of all other absorption channels are described by introducing an imaginary potential, Koning and Delaroche obtained empirically the so-called KDR optical potentials based on a best-fitting of massive experimental data on nucleon-nucleus scattering reactions. The volume part is found to be dominant in the real component of the OMP at low energies. Using the Bruckner-Hartree-Fock theory with Bonn B potential plus self consistent three body force, the nucleon-nucleus optical potential is studied in this thesis. In the Bruckner theory, the on-shell self energy, is corresponding to the depth of the volume part of the optical model potential (OMP) for nucleon-nucleus scattering. Using Bruckner-Hartree-Fock theory, the nucleon on-shell self energy is calculated based on Hughenoltz-Van Hove (HVH) theorem. The microscopic optical potentials thus obtained agree well with the volume part of the KDR potentials. Furthermore, the isospin splitting in the volume part of the OMP is also reproduced satisfactorily. The isospin effect in the volume part of the OMP is directly related to the isospin splitting of the effective mass of the nucleon. According to our results, the isospin splitting of neutron to proton effective mass is such that the neutron effective mass increases with isospin, whereas the proton effective mass decreases. The isovector potential U n (E) - U p (E) vanishes at energy E ≈ 200 MeV and then changes sign indicating a possible inversion in the effective mass isospin spitting. We also calculated from the Bruckner theory the imaginary part of the OMP, and the microscopic calculations predict that the isospin splitting exists also in the imaginary OMP whereas the empirical KDR potentials do not show this feature. The shape of the real component of the nucleon-nucleus OMP is

  15. NLL resummation for the static potential in N=4 SYM theory

    Energy Technology Data Exchange (ETDEWEB)

    Stahlhofen, Maximilian [Wien Univ. (Austria). Fakultaet fuer Physik

    2012-09-15

    We determine the complete NLL running of the static potential associated with the locally 1/2 BPS Wilson loop in N=4 supersymmetric Yang-Mills theory. We present results for the SU(N{sub c}) singlet as well as for the adjoint configuration and arbitrary N{sub c} at weak coupling. In order to derive the respective anomalous dimensions we perform a two-loop calculation in the N=4 supersymmetric version of the effective field theory pNRQCD. In addition we confirm the recently obtained fixed-order result for the singlet static potential generated exclusively by ladder diagrams to the third order in the t'Hooft coupling. We also give an explicit expression for the logarithmic contribution of all non-ladder diagrams at this order.

  16. NLL resummation for the static potential in N=4 SYM theory

    International Nuclear Information System (INIS)

    Stahlhofen, Maximilian

    2012-09-01

    We determine the complete NLL running of the static potential associated with the locally 1/2 BPS Wilson loop in N=4 supersymmetric Yang-Mills theory. We present results for the SU(N c ) singlet as well as for the adjoint configuration and arbitrary N c at weak coupling. In order to derive the respective anomalous dimensions we perform a two-loop calculation in the N=4 supersymmetric version of the effective field theory pNRQCD. In addition we confirm the recently obtained fixed-order result for the singlet static potential generated exclusively by ladder diagrams to the third order in the t'Hooft coupling. We also give an explicit expression for the logarithmic contribution of all non-ladder diagrams at this order.

  17. Killing spinors for the bosonic string and Kaluza-Klein theory with scalar potentials

    International Nuclear Information System (INIS)

    Liu, Haishan; Lue, H.; Wang, Zhao-Long

    2012-01-01

    The paper consists mainly of two parts. In the first part, we obtain well-defined Killing spinor equations for the low-energy effective action of the bosonic string with the conformal anomaly term. We show that the conformal anomaly term is the only scalar potential that one can add into the action that is consistent with the Killing spinor equations. In the second part, we demonstrate that Kaluza-Klein theory can be gauged so that the Killing spinors are charged under the Kaluza-Klein vector. This gauging process generates a scalar potential with a maximum that gives rise to an AdS spacetime. We also construct solutions of these theories. (orig.)

  18. Analogy between electromagnetic potentials and wave-like dynamic variables with connections to quantum theory

    Science.gov (United States)

    Yang, Chen

    2018-05-01

    The transitions from classical theories to quantum theories have attracted many interests. This paper demonstrates the analogy between the electromagnetic potentials and wave-like dynamic variables with their connections to quantum theory for audiences at advanced undergraduate level and above. In the first part, the counterpart relations in the classical electrodynamics (e.g. gauge transform and Lorenz condition) and classical mechanics (e.g. Legendre transform and free particle condition) are presented. These relations lead to similar governing equations of the field variables and dynamic variables. The Lorenz gauge, scalar potential and vector potential manifest a one-to-one similarity to the action, Hamiltonian and momentum, respectively. In the second part, the connections between the classical pictures of electromagnetic field and particle to quantum picture are presented. By characterising the states of electromagnetic field and particle via their (corresponding) variables, their evolution pictures manifest the same algebraic structure (isomorphic). Subsequently, pictures of the electromagnetic field and particle are compared to the quantum picture and their interconnections are given. A brief summary of the obtained results are presented at the end of the paper.

  19. Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn-Sham Theory.

    Science.gov (United States)

    Sharpe, Daniel J; Levy, Mel; Tozer, David J

    2018-02-13

    Levy and Zahariev [Phys. Rev. Lett. 113 113002 (2014)] have proposed a new approach for performing density functional theory calculations, termed direct energy Kohn-Sham (DEKS) theory. In this approach, the electronic energy equals the sum of orbital energies, obtained from Kohn-Sham-like orbital equations involving a shifted Hartree-exchange-correlation potential, which must be approximated. In the present study, density scaling homogeneity considerations are used to facilitate DEKS calculations on a series of atoms and molecules, leading to three nonlocal approximations to the shifted potential. The first two rely on preliminary Kohn-Sham calculations using a standard generalized gradient approximation (GGA) exchange-correlation functional and the results illustrate the benefit of describing the dominant Hartree component of the shift exactly. A uniform electron gas analysis is used to eliminate the need for these preliminary Kohn-Sham calculations, leading to a potential with an unconventional form that yields encouraging results, providing strong motivation for further research in DEKS theory.

  20. Study of high-pressure adsorption from supercritical fluids by the potential theory

    DEFF Research Database (Denmark)

    Monsalvo, Matias Alfonso; Shapiro, Alexander

    2009-01-01

    The multicomponent potential theory of adsorption (MPTA), which has been previously used to study low-pressure adsorption of subcritical fluids, is extended to adsorption equilibria from supercritical fluids up to high pressures. The MPTA describes an adsorbed phase as an inhomogeneous fluid...... the adsorbed and the gas phases. We have also evaluated the performance of the classical Soave-Redlich-Kwong (SRK) EoS. The fluid-solid interactions are described by simple Dubinin-Radushkevich-Astakhov (DRA) potentials. In addition, we test the performance of the 10-4-3 Steele potential. It is shown...... that application of sPC-SAFT slightly improves the performance of the MPTA and that in spite of its simplicity, the DRA model can be considered as an accurate potential, especially, for mixture adsorption. We show that, for the sets of experimental data considered in this work, the MPTA is capable of predicting...

  1. Prediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory.

    Science.gov (United States)

    Fowler, Nicholas J; Blanford, Christopher F; Warwicker, Jim; de Visser, Sam P

    2017-11-02

    Blue copper proteins, such as azurin, show dramatic changes in Cu 2+ /Cu + reduction potential upon mutation over the full physiological range. Hence, they have important functions in electron transfer and oxidation chemistry and have applications in industrial biotechnology. The details of what determines these reduction potential changes upon mutation are still unclear. Moreover, it has been difficult to model and predict the reduction potential of azurin mutants and currently no unique procedure or workflow pattern exists. Furthermore, high-level computational methods can be accurate but are too time consuming for practical use. In this work, a novel approach for calculating reduction potentials of azurin mutants is shown, based on a combination of continuum electrostatics, density functional theory and empirical hydrophobicity factors. Our method accurately reproduces experimental reduction potential changes of 30 mutants with respect to wildtype within experimental error and highlights the factors contributing to the reduction potential change. Finally, reduction potentials are predicted for a series of 124 new mutants that have not yet been investigated experimentally. Several mutants are identified that are located well over 10 Å from the copper center that change the reduction potential by more than 85 mV. The work shows that secondary coordination sphere mutations mostly lead to long-range electrostatic changes and hence can be modeled accurately with continuum electrostatics. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  2. General theory for calculating disorder-averaged Green's function correlators within the coherent potential approximation

    Science.gov (United States)

    Zhou, Chenyi; Guo, Hong

    2017-01-01

    We report a diagrammatic method to solve the general problem of calculating configurationally averaged Green's function correlators that appear in quantum transport theory for nanostructures containing disorder. The theory treats both equilibrium and nonequilibrium quantum statistics on an equal footing. Since random impurity scattering is a problem that cannot be solved exactly in a perturbative approach, we combine our diagrammatic method with the coherent potential approximation (CPA) so that a reliable closed-form solution can be obtained. Our theory not only ensures the internal consistency of the diagrams derived at different levels of the correlators but also satisfies a set of Ward-like identities that corroborate the conserving consistency of transport calculations within the formalism. The theory is applied to calculate the quantum transport properties such as average ac conductance and transmission moments of a disordered tight-binding model, and results are numerically verified to high precision by comparing to the exact solutions obtained from enumerating all possible disorder configurations. Our formalism can be employed to predict transport properties of a wide variety of physical systems where disorder scattering is important.

  3. Behavioral Finance in Brazil: applying the prospect theory to potential investors

    Directory of Open Access Journals (Sweden)

    Claudia Emiko Yoshinaga

    2014-12-01

    Full Text Available The premise of unbounded rationality defended by the Efficient Market Hypothesis is challenged by the theoretical framework that involves Behavioral Finance, whose basis, Kahneman and Tversky’s Prospect Theory (1979, questions the Expected Utility Theory, an important element of Neoclassical Economics, as basis for decisionmaking. This research aims to replicate the empirical research of Kahneman and Tversky’s seminal article (1979 to evaluate the decisionmaking process of employees (potential investors from a major national financial institution. The results of this study were compared to those obtained in the original article and to other similar studies. The questionnaire employed was an adaptation of the one originally used, so that we could test, in the studied sample, the applicability of the Prospect Theory, more specifically with regard to Certainty, Reflection and Isolation Effects. We also analyzed differences in the decision-making process considering respondents’ attributes (gender, age and income. The results confirmed that behavioral effects do exist, and proved that a large portion of the sample presented significant inconsistency in their choices according to Expected Utility Theory principles, highlighting that their decisions were not made according to strictly rational behavior. Furthermore, we analyzed the relationship between violations and investor characteristics by estimating a linear model. Results indicate that both age and level of income were negatively related to total violations.

  4. The biopsychosocial model and its potential for a new theory of homeopathy.

    Science.gov (United States)

    Schmidt, Josef M

    2012-04-01

    Since the nineteenth century the theory of conventional medicine has been developed in close alignment with the mechanistic paradigm of natural sciences. Only in the twentieth century occasional attempts were made to (re)introduce the 'subject' into medical theory, as by Thure von Uexküll (1908-2004) who elaborated the so-called biopsychosocial model of the human being, trying to understand the patient as a unit of organic, mental, and social dimensions of life. Although widely neglected by conventional medicine, it is one of the most coherent, significant, and up-to-date models of medicine at present. Being torn between strict adherence to Hahnemann's original conceptualization and alienation caused by contemporary scientific criticism, homeopathy today still lacks a generally accepted, consistent, and definitive theory which would explain in scientific terms its strength, peculiarity, and principles without relapsing into biomedical reductionism. The biopsychosocial model of the human being implies great potential for a new theory of homeopathy, as may be demonstrated with some typical examples. Copyright © 2012. Published by Elsevier Ltd.

  5. Improved effective potential in curved spacetime and quantum matter--higher derivative gravity theory

    International Nuclear Information System (INIS)

    Elizalde, E.; Odintsov, S.D.; Romeo, A.

    1995-01-01

    We develop a general formalism to study the renormalization-group- (RG-)improved effective potential for renormalizable gauge theories, including matter-R 2 -gravity, in curved spacetime. The result is given up to quadratic terms in curvature, and one-loop effective potentials may be easily obtained from it. As an example, we consider scalar QED, where dimensional transmutation in curved space and the phase structure of the potential (in particular, curvature-induced phase transitions) are discussed. For scalar QED with higher-derivative quantum gravity (QG), we examine the influence of QG on dimensional transmutation and calculate QG corrections to the scalar-to-vector mass ratio. The phase structure of the RG-improved effective potential is also studied in this case, and the values of the induced Newton and cosmological coupling constants at the critical point are estimated. The stability of the running scalar coupling in the Yukawa theory with conformally invariant higher-derivative QG, and in the standard model with the same addition, is numerically analyzed. We show that, in these models, QG tends to make the scalar sector less unstable

  6. Common misconceptions about the dynamical theory of crystal lattices: Cauchy relations, lattice potentials and infinite crystals

    International Nuclear Information System (INIS)

    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 solid-state textbooks. Frequently, pair interaction is even considered to be the most general situation. In addition, it is shown that the demand of rotational invariance in an infinite crystal leads to inconsistencies in the symmetry of the elastic tensor. However, for finite crystals, no problems arise, and the Huang conditions are deduced using exclusively a microscopic approach for the elasticity theory, without making any reference to macroscopic parameters. This work may be useful in both undergraduate and graduate level courses to point out the crudeness of the pair-potential interaction and to explore the limits of the infinite-crystal approximation.

  7. Full-potential multiple scattering theory with space-filling cells for bound and continuum states.

    Science.gov (United States)

    Hatada, Keisuke; Hayakawa, Kuniko; Benfatto, Maurizio; Natoli, Calogero R

    2010-05-12

    We present a rigorous derivation of a real-space full-potential multiple scattering theory (FP-MST) that is free from the drawbacks that up to now have impaired its development (in particular the need to expand cell shape functions in spherical harmonics and rectangular matrices), valid both for continuum and bound states, under conditions for space partitioning that are not excessively restrictive and easily implemented. In this connection we give a new scheme to generate local basis functions for the truncated potential cells that is simple, fast, efficient, valid for any shape of the cell and reduces to the minimum the number of spherical harmonics in the expansion of the scattering wavefunction. The method also avoids the need for saturating 'internal sums' due to the re-expansion of the spherical Hankel functions around another point in space (usually another cell center). Thus this approach provides a straightforward extension of MST in the muffin-tin (MT) approximation, with only one truncation parameter given by the classical relation l(max) = kR(b), where k is the electron wavevector (either in the excited or ground state of the system under consideration) and R(b) is the radius of the bounding sphere of the scattering cell. Moreover, the scattering path operator of the theory can be found in terms of an absolutely convergent procedure in the l(max) --> ∞ limit. Consequently, this feature provides a firm ground for the use of FP-MST as a viable method for electronic structure calculations and makes possible the computation of x-ray spectroscopies, notably photo-electron diffraction, absorption and anomalous scattering among others, with the ease and versatility of the corresponding MT theory. Some numerical applications of the theory are presented, both for continuum and bound states.

  8. Benchmarking FeCr empirical potentials against density functional theory data

    International Nuclear Information System (INIS)

    Klaver, T P C; Bonny, G; Terentyev, D; Olsson, P

    2010-01-01

    Three semi-empirical force field FeCr potentials, two within the formalism of the two-band model and one within the formalism of the concentration dependent model, have been benchmarked against a wide variety of density functional theory (DFT) structures. The benchmarking allows an assessment of how reliable empirical potential results are in different areas relevant to radiation damage modelling. The DFT data consist of defect-free structures, structures with single interstitials and structures with small di- and tri-interstitial clusters. All three potentials reproduce the general trend of the heat of formation (h.o.f.) quite well. The most important shortcomings of the original two-band model potential are the low or even negative h.o.f. for Cr-rich structures and the lack of a strong repulsion when moving two solute Cr atoms from being second-nearest neighbours to nearest neighbours. The newer two-band model potential partly solves the first problem. The most important shortcoming in the concentration dependent model potential is the magnitude of the Cr–Cr repulsion, being too strong at short distances and mostly absent at longer distances. Both two-band model potentials do reproduce long-range Cr–Cr repulsion. For interstitials the two-band model potentials reproduce a number of Cr–interstitial binding energies surprisingly well, in contrast to the concentration dependent model potential. For Cr interacting with clusters, the result can sometimes be directly extrapolated from Cr interacting with single interstitials, both according to DFT and the three empirical potentials

  9. A variational approach to operator and matrix Pade approximation. Applications to potential scattering and field theory

    International Nuclear Information System (INIS)

    Mery, P.

    1977-01-01

    The operator and matrix Pade approximation are defined. The fact that these approximants can be derived from the Schwinger variational principle is emphasized. In potential theory, using this variational aspect it is shown that the matrix Pade approximation allow to reproduce the exact solution of the Lippman-Schwinger equation with any required accuracy taking only into account the knowledge of the first two coefficients in the Born expansion. The deep analytic structure of this variational matrix Pade approximation (hyper Pade approximation) is discussed

  10. On-the-Fly Machine Learning of Atomic Potential in Density Functional Theory Structure Optimization

    Science.gov (United States)

    Jacobsen, T. L.; Jørgensen, M. S.; Hammer, B.

    2018-01-01

    Machine learning (ML) is used to derive local stability information for density functional theory calculations of systems in relation to the recently discovered SnO2 (110 )-(4 ×1 ) reconstruction. The ML model is trained on (structure, total energy) relations collected during global minimum energy search runs with an evolutionary algorithm (EA). While being built, the ML model is used to guide the EA, thereby speeding up the overall rate by which the EA succeeds. Inspection of the local atomic potentials emerging from the model further shows chemically intuitive patterns.

  11. Generalized effective potential in nonlinear theories of the 4-th order

    International Nuclear Information System (INIS)

    Ananikyan, N.S.; Savvidy, G.K.

    1980-01-01

    By means of the Legendre transformations in the framework of nonlinear theories of the 4-th order a generalized effective potential GITA(phi, G, H, S) is constructed. It depends on PHI, a possible expectation value of the quantum field; on G, H, possible expectation values of the 2- a.nd 3-point connected Green functions and on S= a possible expectation value of the classical action. The expansion for the functional GITA(phi, G, H, S) is obtained, which is similar to the loop expansion for the effective action GITA(phi)

  12. Scaling of the quark-antiquark potential and improved actions in SU(2) lattice gauge theory

    International Nuclear Information System (INIS)

    Montvay, I.; Gutbrod, F.

    1983-11-01

    The scaling behaviour of the quark-antiquark potential is investigated by a high statistics Monte Carlo calculation in SU(2) lattice gauge theory. Besides the standard one-plaquette action we also use Symanzik's tree-level improved action and Wilson's block-spin improved action. No significant differences between Symanzik's action and the standard action have been observed. For small β Wilson's action scales differently. The string tension value chi extracted from the data corresponds to Λsub(latt) = (0.018 +- 0.001) √chi for the one-plaquette action. (orig.)

  13. THEORY OF GENERATIONS AS A TOOL FOR ANALYSIS, FORMATION AND DEVELOPMENT OF LABOUR POTENTIAL

    Directory of Open Access Journals (Sweden)

    I. M. Gurova

    2016-01-01

    Full Text Available The modern Strauss–Howe generational theory created at the intersection of economic, sociological, historical and psychological Sciences. She focuses primarily on difference of attitudes of generations, due to the specific social environment, corresponding to a certain period of time. Such a perspective on issues related to the human factor in the economy, has recently attracted interest not only from researchers, but also finds application for solving practical problems in some fields of business.Subject / theme. The article is devoted to one of the urgent contemporary socio-economic problems – the issue of the formation and development of labor potential. In this context, the theory of generations is offered by the authors as a tool for the study of qualitative parameters of human resources and the planning of future work opportunities in our country. In particular, the article considers the main aspects of the classical version of the Strauss–Howe generational theory and its Russian adaptation. Statistics describing the General demographics and working population of Russia from the point of view of generational groups. On this basis, a forecast is made of the labor potential of the country in the long term structure, review and compare the basic values and business characteristics of its constituent generations. Problem areas for which use of generational approach is rational are revealed and the corresponding recommendations are made.Objectives. The purpose of this article is justification of the possible application of provisions of modern theories of generations to identify and predict the dynamics of qualitative characteristics of the domestic workforce, as well as the prospects of its use in order to control the formation and development of labor potential.Methods. Methodological basis of the presented work make comparative and economic-statistical and socio-cultural methods of analysis.Results. In the framework of this article

  14. Generation of membrane potential beyond the conceptual range of Donnan theory and Goldman-Hodgkin-Katz equation.

    Science.gov (United States)

    Tamagawa, Hirohisa; Ikeda, Kota

    2017-09-01

    Donnan theory and Goldman-Hodgkin-Katz equation (GHK eq.) state that the nonzero membrane potential is generated by the asymmetric ion distribution between two solutions separated by a semipermeable membrane and/or by the continuous ion transport across the semipermeable membrane. However, there have been a number of reports of the membrane potential generation behaviors in conflict with those theories. The authors of this paper performed the experimental and theoretical investigation of membrane potential and found that (1) Donnan theory is valid only when the macroscopic electroneutrality is sufficed and (2) Potential behavior across a certain type of membrane appears to be inexplicable on the concept of GHK eq. Consequently, the authors derived a conclusion that the existing theories have some limitations for predicting the membrane potential behavior and we need to find a theory to overcome those limitations. The authors suggest that the ion adsorption theory named Ling's adsorption theory, which attributes the membrane potential generation to the mobile ion adsorption onto the adsorption sites, could overcome those problems.

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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

  17. Regularization and the potential of effective field theory in nucleon-nucleon scattering

    International Nuclear Information System (INIS)

    Phillips, D.R.

    1998-04-01

    This paper examines the role that regularization plays in the definition of the potential used in effective field theory (EFT) treatments of the nucleon-nucleon interaction. The author considers N N scattering in S-wave channels at momenta well below the pion mass. In these channels (quasi-)bound states are present at energies well below the scale m π 2 /M expected from naturalness arguments. He asks whether, in the presence of such a shallow bound state, there is a regularization scheme which leads to an EFT potential that is both useful and systematic. In general, if a low-lying bound state is present then cutoff regularization leads to an EFT potential which is useful but not systematic, and dimensional regularization with minimal subtraction leads to one which is systematic but not useful. The recently-proposed technique of dimensional regularization with power-law divergence subtraction allows the definition of an EFT potential which is both useful and systematic

  18. Theory of the time orbiting potential (TOP) quadrupole magnetic trap for cold atoms

    Energy Technology Data Exchange (ETDEWEB)

    Minogin, V.G.; Richmond, J.A.; Opat, G.I.

    1997-12-31

    An analytical theory of the time orbiting potential (TOP) quadrupole magnetic trap for cold atoms is developed. It is shown that the rotating magnetic filed used to create the time-average harmonic potential is responsible for the formation of quasi-energy states of an atom in the trap. It is found that the motion of an atom near the origin of the trap can be represented as consisting of slow motion in the effective potential and fast oscillations with small amplitude. Dipole, quadrupole and higher order atomic transitions between quasi-energy states are shown to be responsible for an additional effective potential for slow atomic motion which is proportional to the fourth power of the atomic co-ordinate. Eigenstates and eigenfunctions are used to calculate the co-ordinate distribution for a single atom. It is concluded that at low temperature the quantum statistical co-ordinate distribution for a single atom exhibits a narrow central peak due to the ground state population, together with relatively broad wings due to the excited state population. (authors). 20 refs., 1 tab., 6 figs.

  19. Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory.

    Science.gov (United States)

    Franco-Pérez, Marco; Ayers, Paul W; Gázquez, José L; Vela, Alberto

    2017-05-31

    In this work we establish a new temperature dependent procedure within the grand canonical ensemble, to avoid the Dirac delta function exhibited by some of the second order chemical reactivity descriptors based on density functional theory, at a temperature of 0 K. Through the definition of a local chemical potential designed to integrate to the global temperature dependent electronic chemical potential, the local chemical hardness is expressed in terms of the derivative of this local chemical potential with respect to the average number of electrons. For the three-ground-states ensemble model, this local hardness contains a term that is equal to the one intuitively proposed by Meneses, Tiznado, Contreras and Fuentealba, which integrates to the global hardness given by the difference in the first ionization potential, I, and the electron affinity, A, at any temperature. However, in the present approach one finds an additional temperature-dependent term that introduces changes at the local level and integrates to zero. Additionally, a τ-hard dual descriptor and a τ-soft dual descriptor given in terms of the product of the global hardness and the global softness multiplied by the dual descriptor, respectively, are derived. Since all these reactivity indices are given by expressions composed of terms that correspond to products of the global properties multiplied by the electrophilic or nucleophilic Fukui functions, they may be useful for studying and comparing equivalent sites in different chemical environments.

  20. Relationship of field-theory based single-boson-exchange potentials to static ones

    International Nuclear Information System (INIS)

    Amghar, A.; Desplanques, B.

    2000-01-01

    It is shown that field-theory based single-boson-exchange potentials cannot be identified to those of the Yukawa or Coulomb type that are currently inserted in the Schroedinger equation. The potential which is obtained rather correspond to this current single-boson-exchange potential corrected for the probability that the system under consideration is in a two-body component, therefore missing contributions due to the interaction of these two bodies while bosons are exchanged. The role of these contributions, which involve at least two-boson exchanges, is examined. The conditions that allow one to recover the usual single-boson-exchange potential are given. It is shown that the present results have some relation: (i) to the failure of the Bethe-Salpeter equation in reproducing the Dirac or Klein-Gordon equations in the limit where one of the constituents has a large mass, (ii) to the absence of corrections of relative order α log 1/α to a full calculation of the binding energy in the case of neutral massless bosons or (iii) to large corrections of wave-functions calculated perturbatively in some light-front approaches. Refs. 48 (author)

  1. Dirac and non-Dirac conditions in the two-potential theory of magnetic charge

    Science.gov (United States)

    Scott, John; Evans, Timothy J.; Singleton, Douglas; Dzhunushaliev, Vladimir; Folomeev, Vladimir

    2018-05-01

    We investigate the Cabbibo-Ferrari, two-potential approach to magnetic charge coupled to two different complex scalar fields, Φ _1 and Φ _2, each having different electric and magnetic charges. The scalar field, Φ _1, is assumed to have a spontaneous symmetry breaking self-interaction potential which gives a mass to the "magnetic" gauge potential and "magnetic" photon, while the other "electric" gauge potential and "electric" photon remain massless. The magnetic photon is hidden until one reaches energies of the order of the magnetic photon rest mass. The second scalar field, Φ _2, is required in order to make the theory non-trivial. With only one field one can always use a duality rotation to rotate away either the electric or magnetic charge, and thus decouple either the associated electric or magnetic photon. In analyzing this system of two scalar fields in the Cabbibo-Ferrari approach we perform several duality and gauge transformations, which require introducing non-Dirac conditions on the initial electric and magnetic charges. We also find that due to the symmetry breaking the usual Dirac condition is altered to include the mass of the magnetic photon. We discuss the implications of these various conditions on the charges.

  2. Zeta potential of microfluidic substrates: 1. Theory, experimental techniques, and effects on separations.

    Science.gov (United States)

    Kirby, Brian J; Hasselbrink, Ernest F

    2004-01-01

    This paper summarizes theory, experimental techniques, and the reported data pertaining to the zeta potential of silica and silicon with attention to use as microfluidic substrate materials, particularly for microchip chemical separations. Dependence on cation concentration, buffer and cation type, pH, cation valency, and temperature are discussed. The Debye-Hückel limit, which is often correctly treated as a good approximation for describing the ion concentration in the double layer, can lead to serious errors if it is extended to predict the dependence of zeta potential on the counterion concentration. For indifferent univalent electrolytes (e.g., sodium and potassium), two simple scalings for the dependence of zeta potential on counterion concentration can be derived in high- and low-zeta limits of the nonlinear Poisson-Boltzman equation solution in the double layer. It is shown that for most situations relevant to microchip separations, the high-zeta limit is most applicable, leading to the conclusion that the zeta potential on silica substrates is approximately proportional to the logarithm of the molar counterion concentration. The zeta vs. pH dependence measurements from several experiments are compared by normalizing the zeta based on concentration.

  3. Including diverging electrostatic potential in 3D-RISM theory: The charged wall case

    Science.gov (United States)

    Vyalov, Ivan; Rocchia, Walter

    2018-03-01

    Although three-dimensional site-site molecular integral equations of liquids are a powerful tool of the modern theoretical chemistry, their applications to the problem of characterizing the electrical double layer originating at the solid-liquid interface with a macroscopic substrate are severely limited by the fact that an infinitely extended charged plane generates a divergent electrostatic potential. Such potentials cannot be treated within the standard 3D-Reference Interaction Site Model equation solution framework since it leads to functions that are not Fourier transformable. In this paper, we apply a renormalization procedure to overcome this obstacle. We then check the validity and numerical accuracy of the proposed computational scheme on the prototypical gold (111) surface in contact with water/alkali chloride solution. We observe that despite the proposed method requires, to achieve converged charge densities, a higher spatial resolution than that suited to the estimation of biomolecular solvation with either 3D-RISM or continuum electrostatics approaches, it still is computationally efficient. Introducing the electrostatic potential of an infinite wall, which is periodic in 2 dimensions, we avoid edge effects, permit a robust integration of Poisson's equation, and obtain the 3D electrostatic potential profile for the first time in such calculations. We show that the potential within the electrical double layer presents oscillations which are not grasped by the Debye-Hückel and Gouy-Chapman theories. This electrostatic potential deviates from its average of up to 1-2 V at small distances from the substrate along the lateral directions. Applications of this theoretical development are relevant, for example, for liquid scanning tunneling microscopy imaging.

  4. A potential theory approach to an algorithm of conceptual space partitioning

    Directory of Open Access Journals (Sweden)

    Roman Urban

    2017-12-01

    Full Text Available A potential theory approach to an algorithm of conceptual space partitioning This paper proposes a new classification algorithm for the partitioning of a conceptual space. All the algorithms which have been used until now have mostly been based on the theory of Voronoi diagrams. This paper proposes an approach based on potential theory, with the criteria for measuring similarities between objects in the conceptual space being based on the Newtonian potential function. The notion of a fuzzy prototype, which generalizes the previous definition of a prototype, is introduced. Furthermore, the necessary conditions that a natural concept must meet are discussed. Instead of convexity, as proposed by Gärdenfors, the notion of geodesically convex sets is used. Thus, if a concept corresponds to a set which is geodesically convex, it is a natural concept. This definition applies, for example, if the conceptual space is an Euclidean space. As a by-product of the construction of the algorithm, an extension of the conceptual space to d-dimensional Riemannian manifolds is obtained.   Algorytm podziału przestrzeni konceptualnych przy użyciu teorii potencjału W niniejszej pracy zaproponowany został nowy algorytm podziału przestrzeni konceptualnej. Dotąd podział taki zazwyczaj wykorzystywał teorię diagramów Voronoi. Nasze podejście do problemu oparte jest na teorii potencjału Miara podobieństwa pomiędzy elementami przestrzeni konceptualnej bazuje na Newtonowskiej funkcji potencjału. Definiujemy pojęcie rozmytego prototypu, który uogólnia dotychczas stosowane definicje prototypu. Ponadto zajmujemy się warunkiem koniecznym, który musi spełniać naturalny koncept. Zamiast wypukłości zaproponowanej przez Gärdenforsa, rozważamy linie geodezyjne w obszarze odpowiadającym danemu konceptowi naturalnemu, otrzymując warunek mówiący, że koncept jest konceptem naturalnym, jeżeli zbiór odpowiadający temu konceptowi jest geodezyjnie wypuk

  5. Microscopic theory for nucleon-nucleus optical potential in intermediate energies

    International Nuclear Information System (INIS)

    He Guozhu; Cai Chonghai

    1984-01-01

    Based on the scattering theory of KMT and FGH we calculate the nucleon-nucleus optical potentials of 4 He, 16 O and 40 Ca from the Paris N-N potential given by M. Lacombe et al. The real part Vsub(R)(r) of our optential has the form of Woods-Saxon when the kinetic energy E of the incident nucleon is low. The depth of Vsub(R)(r) will decrease as E increases, and it turns into positive in the interior of nucleus when E approx.= 300 MeV. The repulsive effect in the interior of nucleus increases rapidly as E increases even more, butthere always exists some attractive effect at the surface of nucleus. Therefore, Vsub(R)(r) has generally the wine-bottle bottom shape. We also calculate the quatity Jv/N = (4π/N)∫sub(0)sub(infinity)Vsub(R)(r)r 2 dr. Our results are basically in acordance with those of M.Jaminon et al's relativistic Hatree calculation as well as the experimental results. In this work we also calculate the imaginary part of optical potential and its variation with the kinetic energy of the incident nucleon

  6. Application of Potential Theory to Steady Flow Past Two Cylinders in Tandem Arrangement

    Directory of Open Access Journals (Sweden)

    Yangyang Gao

    2014-01-01

    Full Text Available The wake flow patterns associated with flow past a cylinder and a cylinder-pair in tandem configuration are revisited, compared, and evaluated with respect to the streamline patterns generated based on potential flow theory and superposition of various potential flow elements. The wakes, which are vortex shedding in the lee of the cylinder(s, are reproduced by placing pairs of equal but opposite circulation elements in the potential flow field. The strength of the circulation elements determines the size of the vortices produced. The streamline patterns of flow past a pair of unequal cylinders in tandem configuration provide an indirect means to establish the threshold condition for the wake transition from that of a single bluff body to alternating reattachment behavior. This threshold condition is found to be a function of the diameter ratio, d/D (diameters d and D, d≤D , spacing ratio, L/D (centre-to-centre distance, L, to cylinder diameter, D, and equivalent incident flow speed, U. A unique functional relationship f (L/D, d/D, U of this threshold condition is established.

  7. Transition state theory approach to polymer escape from a one dimensional potential well.

    Science.gov (United States)

    Mökkönen, Harri; Ikonen, Timo; Ala-Nissila, Tapio; Jónsson, Hannes

    2015-06-14

    The rate of escape of an ideal bead-spring polymer in a symmetric double-well potential is calculated using transition state theory (TST) and the results compared with direct dynamical simulations. The minimum energy path of the transitions becomes flat and the dynamics diffusive for long polymers making the Kramers-Langer estimate poor. However, TST with dynamical corrections based on short time trajectories started at the transition state gives rate constant estimates that agree within a factor of two with the molecular dynamics simulations over a wide range of bead coupling constants and polymer lengths. The computational effort required by the TST approach does not depend on the escape rate and is much smaller than that required by molecular dynamics simulations.

  8. Tetraquark resonances computed with static lattice QCD potentials and scattering theory

    Directory of Open Access Journals (Sweden)

    Bicudo Pedro

    2018-01-01

    Full Text Available We study tetraquark resonances with lattice QCD potentials computed for two static quarks and two dynamical quarks, the Born-Oppenheimer approximation and the emergent wave method of scattering theory. As a proof of concept we focus on systems with isospin I = 0, but consider different relative angular momenta l of the heavy b quarks. We compute the phase shifts and search for S and T matrix poles in the second Riemann sheet. We predict a new tetraquark resonance for l = 1, decaying into two B mesons, with quantum numbers I(JP = 0(1−, mass m=10576−4+4 MeV and decay width Γ=112−103+90 MeV.

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

    Science.gov (United States)

    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.

  10. Theory and potentials of multi-layered plasmonic covers for multi-frequency cloaking

    International Nuclear Information System (INIS)

    Alu, Andrea; Engheta, Nader

    2008-01-01

    We have recently suggested that suitably designed plasmonic layers may cloak a given object simultaneously at multiple frequencies (Alu and Engheta 2008 Phys. Rev. Lett. 100 113901). Here, we extend our theory and fully analyze this possibility, highlighting the potentials of this plasmonic cloaking technique and its fundamental limitations dictated by the passivity and causality of the materials involved. The cloaking mechanism relies on the scattering cancellation properties of plasmonic materials. By exploiting their inherent frequency dispersion, it is possible to reduce the 'visibility' of a given object by several orders of magnitude simultaneously at multiple frequencies, such that any of the particular layers composing the cloak is responsible for noticeable reduction of scattering at each frequency of operation.

  11. Point-particle effective field theory I: classical renormalization and the inverse-square potential

    Energy Technology Data Exchange (ETDEWEB)

    Burgess, C.P.; Hayman, Peter [Physics & Astronomy, McMaster University,Hamilton, ON, L8S 4M1 (Canada); Perimeter Institute for Theoretical Physics,Waterloo, Ontario N2L 2Y5 (Canada); Williams, M. [Instituut voor Theoretische Fysica, KU Leuven,Celestijnenlaan 200D, B-3001 Leuven (Belgium); Zalavári, László [Physics & Astronomy, McMaster University,Hamilton, ON, L8S 4M1 (Canada); Perimeter Institute for Theoretical Physics,Waterloo, Ontario N2L 2Y5 (Canada)

    2017-04-19

    Singular potentials (the inverse-square potential, for example) arise in many situations and their quantum treatment leads to well-known ambiguities in choosing boundary conditions for the wave-function at the position of the potential’s singularity. These ambiguities are usually resolved by developing a self-adjoint extension of the original problem; a non-unique procedure that leaves undetermined which extension should apply in specific physical systems. We take the guesswork out of this picture by using techniques of effective field theory to derive the required boundary conditions at the origin in terms of the effective point-particle action describing the physics of the source. In this picture ambiguities in boundary conditions boil down to the allowed choices for the source action, but casting them in terms of an action provides a physical criterion for their determination. The resulting extension is self-adjoint if the source action is real (and involves no new degrees of freedom), and not otherwise (as can also happen for reasonable systems). We show how this effective-field picture provides a simple framework for understanding well-known renormalization effects that arise in these systems, including how renormalization-group techniques can resum non-perturbative interactions that often arise, particularly for non-relativistic applications. In particular we argue why the low-energy effective theory tends to produce a universal RG flow of this type and describe how this can lead to the phenomenon of reaction catalysis, in which physical quantities (like scattering cross sections) can sometimes be surprisingly large compared to the underlying scales of the source in question. We comment in passing on the possible relevance of these observations to the phenomenon of the catalysis of baryon-number violation by scattering from magnetic monopoles.

  12. Review of theories on development of ovarian cancer. Leptin as a potential agent engaged in carcinogenesis

    International Nuclear Information System (INIS)

    Markowska, A.

    2007-01-01

    Many different hypotheses and theories have been formulated regarding the development of sporadic ovarian cancer. The augmented risk is associated with nulliparity or low fecundity. Apart from changes in the genital system, leptin can be linked in several ways to infertility or low fecundity, from poor alimentation (severe dieting) and its effects on the hypothalamushypophysis-ovary axis to improper blastocyst implantation in the endometrium. Ovulation used to be regarded as representing one of the factors which promote the development of ovarian cancer due to the associated lesions of the ovarian epithelium and the development of inclusion cysts. The risk is reduced by the long-term use of contraceptive pills. However, it has been demonstrated, that hormonal contraception is linked to the stabilization of plasma leptin levels and that it, possibly, has less pronounced effects on target tissues. In view of the suggestions on leptin involvement, the hypothesis regarding the effects of HRT on ovarian cancer development remains unsupported since leptin levels during a course of HRT manifest no increases or decreases- they remain stable. The inflammatory theory of ovarian cancer development might also be linked to the potential involvement of leptin in the pathogenesis of endometriosis, promoting endometrioid and clarocellular ovarian cancers. Leptin has been shown to be linked to the development of endometriosis, particularly due to its mitogenic and angiogenic effects. Bilateral ovariectomy, aimed at preventing the development of ovarian cancer, induces a decrease in serum leptin levels, in contrast to the reversible effects of pharmacological gonadectomy. Ovarian cancer develops more frequently in women who have high living standards, which is significantly associated with increased BMI and augmented serum leptin levels. The described theory concerning the two pathways of ovarian cancer development, including one typical for more aggressive serous cancers, may

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

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

    Science.gov (United States)

    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.

  15. On the divergence of gradient expansions for kinetic energy functionals in the potential functional theory

    International Nuclear Information System (INIS)

    Sergeev, Alexey; Jovanovic, Raka; Kais, Sabre; Alharbi, Fahhad H

    2016-01-01

    We consider the density of a fermionic system as a functional of the potential, in one-dimensional case, where it is approximated by the Thomas–Fermi term plus semiclassical corrections through the gradient expansion. We compare this asymptotic series with the exact answer for the case of the harmonic oscillator and the Morse potential. It is found that the leading (Thomas–Fermi) term is in agreement with the exact density, but the subdominant term does not agree in terms of the asymptotic behavior because of the presence of oscillations in the exact density, but their absence in the gradient expansion. However, after regularization of the density by convolution with a Gaussian, the agreement can be established even in the subdominant term. Moreover, it is found that the expansion is always divergent, and its terms grow proportionally to the factorial function of the order, similar to the well-known divergence of perturbation series in field theory and the quantum anharmonic oscillator. Padé–Hermite approximants allow summation of the series, and one of the branches of the approximants agrees with the density. (paper)

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

    Science.gov (United States)

    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.

  17. Derivative expansions of renormaliztion group effective potentials for φ4 field theories

    International Nuclear Information System (INIS)

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

    1995-01-01

    We approximate an exact Renormalization Group (RG) equation for the flow of the effective action of φ 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 η (0.046). We also find the critical exponents ν (0.666) and ω (0.735). These latter two are in much improved agreement with open-quote world's bestclose quotes values com- pared to those obtained at LO (where no prediction for η 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 cutoffclose quotes formulations do not arise with our RG equations

  18. Snake scales, partial exposure, and the Snake Detection Theory: A human event-related potentials study

    Science.gov (United States)

    Van Strien, Jan W.; Isbell, Lynne A.

    2017-01-01

    Studies of event-related potentials in humans have established larger early posterior negativity (EPN) in response to pictures depicting snakes than to pictures depicting other creatures. Ethological research has recently shown that macaques and wild vervet monkeys respond strongly to partially exposed snake models and scale patterns on the snake skin. Here, we examined whether snake skin patterns and partially exposed snakes elicit a larger EPN in humans. In Task 1, we employed pictures with close-ups of snake skins, lizard skins, and bird plumage. In task 2, we employed pictures of partially exposed snakes, lizards, and birds. Participants watched a random rapid serial visual presentation of these pictures. The EPN was scored as the mean activity (225–300 ms after picture onset) at occipital and parieto-occipital electrodes. Consistent with previous studies, and with the Snake Detection Theory, the EPN was significantly larger for snake skin pictures than for lizard skin and bird plumage pictures, and for lizard skin pictures than for bird plumage pictures. Likewise, the EPN was larger for partially exposed snakes than for partially exposed lizards and birds. The results suggest that the EPN snake effect is partly driven by snake skin scale patterns which are otherwise rare in nature. PMID:28387376

  19. Person perception precedes theory of mind: an event related potential analysis.

    Science.gov (United States)

    Wang, Y W; Lin, C D; Yuan, B; Huang, L; Zhang, W X; Shen, D L

    2010-09-29

    Prior to developing an understanding of another person's mental state, an ability termed "theory of mind" (ToM), a perception of that person's appearance and actions is required. However the relationship between this "person perception" and ToM is unclear. To investigate the time course of ToM and person perception, event-related potentials (ERP) were recorded while 17 normal adults received three kinds of visual stimuli: cartoons involving people (person perception cartoons), cartoons involving people and also requiring ToM for comprehension (ToM cartoons), and scene cartoons. We hypothesized that the respective patterns of brain activation would be different under these three stimuli, at different stages in time. Our findings supported this proposal: the peak amplitudes of P200 for scene cartoons were significantly lower than for person perception or ToM cartoons, while there were no significant differences between the latter two for P200. During the 1000-1300 ms epoch, the mean amplitudes of the late positive components (LPC) for person perception were more positive than for scene representation, while the mean amplitudes of the LPC for ToM were more positive than for person perception. The present study provides preliminary evidence of the neural dynamic that underlies the dissociation between person perception and ToM. Copyright 2010 IBRO. Published by Elsevier Ltd. All rights reserved.

  20. The potential of speech act theory for New Testament exegesis: Some basic concepts

    Directory of Open Access Journals (Sweden)

    J. E. Botha

    1991-01-01

    Full Text Available Exegetes and biblical scholars are increasingly utilising the precepts of modern literary and linguistic theories in dealing with the text of the Bible. Speech act theory as well offers New Testament exegesis some additional ways and means of approaching the text of the New Testament. This first in a series of two articles making a plea for the continued utilisation and application of this theory to the text of the New Testament, offers a brief discussion of the basic principles of the theory.

  1. Density-functional formulation of the generalized pseudopotential theory. III. Transition-metal interatomic potentials

    Science.gov (United States)

    Moriarty, John A.

    1988-08-01

    The first-principles, density-functional version of the generalized pseudopotential theory (GPT) developed in papers I and II of this series [Phys. Rev. B 16, 2537 (1977); 26, 1754 (1982)] for empty- and filled-d-band metals is here extended to pure transition metals with partially filled d bands. The present focus is on a rigorous, real-space expansion of the bulk total energy in terms of widely transferable, structure-independent interatomic potentials, including both central-force pair interactions and angular-force triplet and quadruplet interactions. To accomplish this expansion, a specialized set of starting equations is derived from the basic local-density formalism for a pure metal, including refined expansions for the exchange-correlation terms and a simplified yet accurate representation of the cohesive energy. The parent pseudo-Green's-function formalism of the GPT is then used to develop these equations in a plane-wave, localized-d-state basis. In this basis, the cohesive energy divides quite naturally into a large volume component and a smaller structural component. The volume component,which includes all one-ion intra-atomic energy contributions, already gives a good description of the cohesion in lowest order. The structural component is expanded in terms of weak interatomic matrix elements and gives rise to a multi-ion series which establishes the interatomic potentials. Special attention is focused on the dominant d-electron contributions to this series and complete formal results for the two-ion, three-ion, and four-ion d-state potentials (vd2, vd3, and vd4) are derived. In addition, a simplified model is used to demonstrate that while vd3 can be of comparable importance to vd2, vd4 is inherently small and the series is rapidly convergent beyond three-ion interactions. Analytic model forms are also derived for vd2 and vd3 in the case of canonical d bands. In this limit, vd2 is purely attractive and varies with interatomic distance as r-10, while

  2. MHODE: a local-homogeneity theory for improved source-parameter estimation of potential fields

    Science.gov (United States)

    Fedi, Maurizio; Florio, Giovanni; Paoletti, Valeria

    2015-08-01

    We describe a multihomogeneity theory for source-parameter estimation of potential fields. Similar to what happens for random source models, where the monofractal scaling-law has been generalized into a multifractal law, we propose to generalize the homogeneity law into a multihomogeneity law. This allows a theoretically correct approach to study real-world potential fields, which are inhomogeneous and so do not show scale invariance, except in the asymptotic regions (very near to or very far from their sources). Since the scaling properties of inhomogeneous fields change with the scale of observation, we show that they may be better studied at a set of scales than at a single scale and that a multihomogeneous model is needed to explain its complex scaling behaviour. In order to perform this task, we first introduce fractional-degree homogeneous fields, to show that: (i) homogeneous potential fields may have fractional or integer degree; (ii) the source-distributions for a fractional-degree are not confined in a bounded region, similarly to some integer-degree models, such as the infinite line mass and (iii) differently from the integer-degree case, the fractional-degree source distributions are no longer uniform density functions. Using this enlarged set of homogeneous fields, real-world anomaly fields are studied at different scales, by a simple search, at any local window W, for the best homogeneous field of either integer or fractional-degree, this yielding a multiscale set of local homogeneity-degrees and depth estimations which we call multihomogeneous model. It is so defined a new technique of source parameter estimation (Multi-HOmogeneity Depth Estimation, MHODE), permitting retrieval of the source parameters of complex sources. We test the method with inhomogeneous fields of finite sources, such as faults or cylinders, and show its effectiveness also in a real-case example. These applications show the usefulness of the new concepts, multihomogeneity and

  3. Quasi-potential and Two-Scale Large Deviation Theory for Gillespie Dynamics

    KAUST Repository

    Li, Tiejun; Li, Fangting; Li, Xianggang; Lu, Cheng

    2016-01-01

    theory for Gillespie-type jump dynamics. In the application to a typical genetic switching model, the two-scale large deviation theory is developed to take into account the fast switching of DNA states. The comparison with other proposals are also

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

    Science.gov (United States)

    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…

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

    Science.gov (United States)

    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.

  6. Excessive sensitivity of momentum densities to crystal potentials as a reason for difficulties in verifying positron enhancement theories

    International Nuclear Information System (INIS)

    Sormann, H.

    2001-01-01

    The excessive sensitivity of the momentum densities of electron-positron annihilation pairs (MDAP) to crystal potentials found in this study severely deteriorates a possibility to use a comparison between theoretical and experimental MDAP results as a criterion for the legitimacy of electron-positron interaction theories. Illustrative examples are given. (orig.)

  7. Debye screening and a Thomas - Fermi model of a dyonic atom in a two potential theory of electromagnetism

    International Nuclear Information System (INIS)

    Wolf, C.

    1993-01-01

    We study the screening of a central Abelian dyon by a surrounding dyon cloud in a two potential theory of electromagnetism. A generalized formula for the Debye screening length is obtained and a Thomas - Fermi Model for a charged cloud surrounding a central Dyonic Core is studied. 20 refs

  8. On the chiral perturbation theory for two-flavor two-color QCD at finite chemical potential

    Czech Academy of Sciences Publication Activity Database

    Brauner, Tomáš

    2006-01-01

    Roč. 21, č. 7 (2006), s. 559-569 ISSN 0217-7323 R&D Projects: GA ČR(CZ) GD202/05/H003 Institutional research plan: CEZ:AV0Z10480505 Keywords : two-color QCD * chiral perturbation theory * chemical potential Subject RIV: BE - Theoretical Physics Impact factor: 1.564, year: 2006

  9. Pure classical SU(2) Yang-Mills theory with potentials invariant under a U(1) gauge subgroup

    International Nuclear Information System (INIS)

    Bacry, H.

    1978-07-01

    The present article is devoted to pure SU(2) classical Yang-Mills theories whose potentials are invariant under a U(1) gauge subgroup. Such potentials are shown to be associated with classical Maxwell-like fields with magnetic sources as 't Hooft's monopole is associated with the Dirac magnetic monopole. Conversely, the authors give Yang-Mills potentials corresponding to some Maxwell-like fields, in particular static magnetic fields with emphasis on those with cylindrical symmetry (including the dipole and other multipoles) and the ephemerons corresponding to an instantaneous magnetic multipole

  10. Towards next-to-leading order corrections to the heavy quark potential in the effective string theory

    Directory of Open Access Journals (Sweden)

    Hwang Sungmin

    2017-01-01

    Full Text Available We present our calculation of the non-relativistic corrections to the heavy quark-antiquark potential up to leading and next-to-leading order (NLO via the effective string theory (EST. Full systematics of effective field theory (EFT are discussed in order for including the NLO contribution that arises in the EST. We also show how the number of dimensionful parameters arising from the EST are reduced by the constraints between the Wilson coeffcients from non-relativistic EFTs for QCD.

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

  13. Quasi-potential and Two-Scale Large Deviation Theory for Gillespie Dynamics

    KAUST Repository

    Li, Tiejun

    2016-01-07

    The construction of energy landscape for bio-dynamics is attracting more and more attention recent years. In this talk, I will introduce the strategy to construct the landscape from the connection to rare events, which relies on the large deviation theory for Gillespie-type jump dynamics. In the application to a typical genetic switching model, the two-scale large deviation theory is developed to take into account the fast switching of DNA states. The comparison with other proposals are also discussed. We demonstrate different diffusive limits arise when considering different regimes for genetic translation and switching processes.

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

    Science.gov (United States)

    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

  15. Concerning the theory of radiation cascades of atomic collisions in a solid with an arbitrary interatomic interaction potential

    International Nuclear Information System (INIS)

    Ryazanov, A.I.; Metelkin, E.V.

    1980-01-01

    Cascades of atomic collisions created by high energy particles as a result of irradiation of solids by them are considered. The solution of the problem is based on the investigation of the Boltzmann stationary kinetic equation for moving atoms. For this equation a model scattering indicatrix is constructed with an arbitrary form of the potential of interaction of moving atoms with lattice atoms. The choice of the model scattering indicatrix of atoms is determined by the normalization, the average energy loss in a single collision and by the deviation of the energy losses really occurring in the collision from the mean value, as well as by the initial kinetic equation for moving atoms. The energy distribution of moving atoms for arbitrary interatomic interaction potentials has been obtained using the constructed model scattering indicatrix. On the basis of the theory constructed a cascade is calculated with an interatomic interaction potential in the form of the Thomas-Fermi potential and the power potential. (author)

  16. Electroosmotic flow in a rectangular channel with variable wall zeta-potential: comparison of numerical simulation with asymptotic theory.

    Science.gov (United States)

    Datta, Subhra; Ghosal, Sandip; Patankar, Neelesh A

    2006-02-01

    Electroosmotic flow in a straight micro-channel of rectangular cross-section is computed numerically for several situations where the wall zeta-potential is not constant but has a specified spatial variation. The results of the computation are compared with an earlier published asymptotic theory based on the lubrication approximation: the assumption that any axial variations take place on a long length scale compared to a characteristic channel width. The computational results are found to be in excellent agreement with the theory even when the scale of axial variations is comparable to the channel width. In the opposite limit when the wavelength of fluctuations is much shorter than the channel width, the lubrication theory fails to describe the solution either qualitatively or quantitatively. In this short wave limit the solution is well described by Ajdari's theory for electroosmotic flow between infinite parallel plates (Ajdari, A., Phys. Rev. E 1996, 53, 4996-5005.) The infinitely thin electric double layer limit is assumed in the theory as well as in the simulation.

  17. The Research Potential of Educational Theory: On the Specific Characteristics of the Issues of Education

    Science.gov (United States)

    Les, Tomasz

    2017-01-01

    In this article, I present the argument that educational theory has specific character, which distinguishes it from most scientific disciplines. It requires the application of not only strictly scientific methods, which essentially consist of descriptions and explanations, but also normative ones, which indicate how it is related to philosophy and…

  18. Next-to-leading order effective field theory Lambda N -> NN potential in coordinate space

    Czech Academy of Sciences Publication Activity Database

    Peréz-Obiol Castaneda, Axel; Entem, D. R.; Julia-Diaz, B.; Parreno, A.

    2016-01-01

    Roč. 954, OCT (2016), s. 213-241 ISSN 0375-9474 R&D Projects: GA ČR(CZ) GA15-04301S Institutional support: RVO:61389005 Keywords : non-mesonic weak decay * effective field theory * hypernuclei Subject RIV: BE - Theoretical Physics Impact factor: 1.916, year: 2016

  19. Dissipative tunneling through a potential barrier in the Lindblad theory of open quantum systems

    International Nuclear Information System (INIS)

    Isar, A.

    2000-01-01

    In the Lindblad theory for open quantum systems, and analytical expression of the tunneling probability through an inverted parabola is obtained. This probability depends on the environment coefficient and increase with the dissipation and the temperature of the thermal bath. (author)

  20. THEORY OF GENERATIONS AS A TOOL FOR ANALYSIS, FORMATION AND DEVELOPMENT OF LABOUR POTENTIAL

    OpenAIRE

    I. M. Gurova; S. Sh. Evdokimova

    2016-01-01

    The modern Strauss–Howe generational theory created at the intersection of economic, sociological, historical and psychological Sciences. She focuses primarily on difference of attitudes of generations, due to the specific social environment, corresponding to a certain period of time. Such a perspective on issues related to the human factor in the economy, has recently attracted interest not only from researchers, but also finds application for solving practical problems in some fields of bus...

  1. Optimized effective potential in real time: Problems and prospects in time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Mundt, Michael; Kuemmel, Stephan

    2006-01-01

    The integral equation for the time-dependent optimized effective potential (TDOEP) in time-dependent density-functional theory is transformed into a set of partial-differential equations. These equations only involve occupied Kohn-Sham orbitals and orbital shifts resulting from the difference between the exchange-correlation potential and the orbital-dependent potential. Due to the success of an analog scheme in the static case, a scheme that propagates orbitals and orbital shifts in real time is a natural candidate for an exact solution of the TDOEP equation. We investigate the numerical stability of such a scheme. An approximation beyond the Krieger-Li-Iafrate approximation for the time-dependent exchange-correlation potential is analyzed

  2. Potential energy surfaces of adsorbates on periodic substrates: Application of the Morse theory

    Czech Academy of Sciences Publication Activity Database

    Pick, Štěpán

    2009-01-01

    Roč. 79, č. 4 (2009), 045403-1-5 ISSN 1098-0121 Institutional research plan: CEZ:AV0Z40400503 Keywords : adsorbed layers * Morse potential * potential energy surfaces * substrates Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.475, year: 2009

  3. Exploring potentials of sense-making theory for understanding social processes in public hearing

    DEFF Research Database (Denmark)

    Lyhne, Ivar

    authorities and the public in such planning often characterised by conflict. A sense-making framework is developed based on Karl Weick's theory to investigate how participants at the meeting change their understanding aspects like other actors' opinions and the infrastructure project. Through interviews...... and observations it is shown that participants' senses do not change except from a few aspects. The participants at the meeting thus seem stuck in their positions without interest in being open for other interpretations or arguments. The investigation leads to considerations about the benefit and role...... of such a public meeting and the importance of trust and openness in the social processes in a public hearing....

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

    Science.gov (United States)

    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.

  5. Test of virtual photon theory. [Cross sections, square-well potential, 0 to 300 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Dressler, E T; Tomusiak, E L [Saskatchewan Univ., Saskatoon (Canada). Saskatchewan Accelerator Lab.

    1976-11-30

    In order to extract a photodisintegration cross section in the c.m. system from an electrodisintegration cross section measured in the lab system, one has to assume that the electrons are mostly scattered forward and that the monopole contributions are negligible. To test the validity of these approximations, a square well potential was assumed for the initial and final states and the photodisintegration cross section was calculated exactly within this model. These results were then compared with the results one would obtain using the virtual photon theory approximations for electron energies of 0-300 MeV and excitation energies up to 40 MeV. In comparing the two results, it is shown how and why the virtual photon theory approximations fail in certain kinematical regions.

  6. Potential applicability of fuzzy set theory to analyses of containment response and uncertainty for postulated severe accidents

    International Nuclear Information System (INIS)

    Chun, M.H.; Ahn, K.I.

    1991-01-01

    An important issue faced by contemporary risk analysts of nuclear power plants is how to deal with uncertainties that arise in each phase of probabilistic risk assessments. The major uncertainty addressed in this paper is the one that arises in the accident-progression event trees (APETs), which treat the physical processes affecting the core after an initiating event occurs. Recent advances in the theory of fuzzy sets make it possible to analyze the uncertainty related to complex physical phenomena that may occur during a severe accident of nuclear power plants by means of fuzzy set or possibility concept. The main purpose of this paper is to prevent the results of assessment of the potential applicability of the fuzzy set theory to the uncertainty analysis of APETs as a possible alternative procedure to that used in the most recent risk assessment

  7. A Network Neuroscience of Human Learning: Potential to Inform Quantitative Theories of Brain and Behavior.

    Science.gov (United States)

    Bassett, Danielle S; Mattar, Marcelo G

    2017-04-01

    Humans adapt their behavior to their external environment in a process often facilitated by learning. Efforts to describe learning empirically can be complemented by quantitative theories that map changes in neurophysiology to changes in behavior. In this review we highlight recent advances in network science that offer a sets of tools and a general perspective that may be particularly useful in understanding types of learning that are supported by distributed neural circuits. We describe recent applications of these tools to neuroimaging data that provide unique insights into adaptive neural processes, the attainment of knowledge, and the acquisition of new skills, forming a network neuroscience of human learning. While promising, the tools have yet to be linked to the well-formulated models of behavior that are commonly utilized in cognitive psychology. We argue that continued progress will require the explicit marriage of network approaches to neuroimaging data and quantitative models of behavior. Copyright © 2017 Elsevier Ltd. All rights reserved.

  8. Analytic perturbation theory for screened Coulomb potential: full continuum wave function

    International Nuclear Information System (INIS)

    Bechler, A.; Ennan, Mc J.; Pratt, R.H.

    1979-01-01

    An analytic perturbation theory developed previously is used to find a continuum screened-Coulomb wave function characterized by definite asymptotic momentum. This wave function satisfies an inhomogeneous partial differential equation which is solved in parabolic coordinates; the solution depends on both parabolic variables. We calculate partial wave projections of this solution and show that we can choose to add a solution of the homogeneous equation such that the partial wave projections become equal to the normalized continuum radial function found previously. However, finding the unique solution with given asymptotic linear momentum will require either using boundary conditions to determine the unique needed solution of the homogeneous equation or equivalently specifying the screened-Coulomb phase-shifts. (author)

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

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Yifan; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu [Quantum Theory Project and Departments of Chemistry and Physics, University of Florida, Gainesville, Florida 32611 (United States)

    2016-07-21

    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.

  10. Sense of Place, Fast and Slow: The Potential Contributions of Affordance Theory to Sense of Place.

    Science.gov (United States)

    Raymond, Christopher M; Kyttä, Marketta; Stedman, Richard

    2017-01-01

    Over the past 40 years, the sense of place concept has been well-established across a range of applications and settings; however, most theoretical developments have "privileged the slow." Evidence suggests that place attachments and place meanings are slow to evolve, sometimes not matching material or social reality (lag effects), and also tending to inhibit change. Here, we present some key blind spots in sense of place scholarship and then suggest how a reconsideration of sense of place as "fast" and "slow" could fill them. By this, we mean how direct and immediate perception-action processes presented in affordance theory (resulting in immediately perceived place meanings) can complement slower forms of social construction presented in sense of place scholarship. Key blind spots are that sense of place scholarship: (1) rarely accounts for sensory or immediately perceived meanings; (2) pays little attention to how place meanings are the joint product of attributes of environmental features and the attributes of the individual; and (3) assumes that the relationship between place attachment and behavior is linear and not constituted in dynamic relations among mind, culture, and environment. We show how these blind spots can begin to be addressed by reviewing key insights from affordance theory, and through the presentation of applied examples. We discuss future empirical research directions in terms of: (1) how sense of place is both perceived and socially constructed; (2) whether perceived and socially constructed dimensions of place can relate to one another when perceived meanings become unsituated; and (3) how place attachment may change over different stages of the life course based upon dynamic relationships between processes of perception-action and social construction. We conclude with insights into how processes of perception-action and social construction could be included in the design and management of urban landscapes.

  11. On the relation between fields and potentials in non abelian Gauge Theories

    International Nuclear Information System (INIS)

    Bollini, C.G.; Giambiagi, J.J.

    1979-01-01

    Some examples have been given in the literature of ambiguous gauge fields, i.e. those not having a unique potential (up to a gauge transformation). An example given by Deser and Wilczek is examined and found the condition (for any gauge group) that the group element generating the potentials must satisfy in order for the potentials not to be related by any gauge transformation. In three dimensions (for Su 2 ) there are other families of ambiguous fields characterized by arbitrary unit vector fields n vector (n vector) (n 2 vector =1). The example given by Wu and Yang belongs to a particular family with n vector = n vector. r vector / r vector. The sources of these fields and some interesting relations between them are also found [pt

  12. Is Education a Fundamental Right? People's Lay Theories About Intellectual Potential Drive Their Positions on Education.

    Science.gov (United States)

    Savani, Krishna; Rattan, Aneeta; Dweck, Carol S

    2017-09-01

    Does every child have a fundamental right to receive a high-quality education? We propose that people's beliefs about whether "nearly everyone" or "only some people" have high intellectual potential drive their positions on education. Three studies found that the more people believed that nearly everyone has high potential, the more they viewed education as a fundamental human right. Furthermore, people who viewed education as a fundamental right, in turn (a) were more likely to support the institution of free public education, (b) were more concerned upon learning that students in the country were not performing well academically compared with students in peer nations, and (c) were more likely to support redistributing educational funds more equitably across wealthier and poorer school districts. The studies show that people's beliefs about intellectual potential can influence their positions on education, which can affect the future quality of life for countless students.

  13. Effects of positive potential in the catastrophe theory study of the point model for bumpy tori

    Energy Technology Data Exchange (ETDEWEB)

    Punjabi, A; Vahala, G [College of William and Mary, Williamsburg, VA (USA). Dept. of Physics

    1985-02-01

    With positive ambipolar potential, ion non-resonant neoclassical transport leads to increased particle confinement times. In certain regimes of filling pressure, microwave powers (ECRH and ICRH) and positive potential, new folds can now emerge from previously degenerate equilibrium surfaces allowing for distinct C, T, and M modes of operation. A comparison in the equilibrium fold structure is also made between (i) equal particle and energy confinement times, and (ii) particle confinement times enhanced over the energy confinement time. The nonlinear time evolution of these point model equations is considered and confirms the delay convention occurrences at the fold edges. It is clearly seen that the time-asymptotic equilibrium state is very sensitive, not only to the values of the control parameters (neutral density, ambipolar electrostatic potential, electron and ion cyclotron power densities) but also to the initial conditions on the plasma density, and electron and ion temperatures.

  14. Reflection at a complex potential barrier in the semiclassical theory of scattering

    International Nuclear Information System (INIS)

    Avishai, Y.; Knoll, J.

    1976-01-01

    The reflection of spherical waves at a complex potential barrier is discussed in the semiclassical approximation. We study the complex WKB method and the Uniform Approximation in the special case of weakly absorptive barriers, typical of surface transparent optical potentials used in heavy-ion reactions. It is found that the complex WKB results lead to a very accurate cross-section despite their inaccuracy in the most important phase shifts. Thereby, the amazing stamina of the WKB has been confirmed once more. (orig.) [de

  15. Is education a fundamental right? People's lay theories about intellectual potential drive their positions on education

    OpenAIRE

    Savani, K; Rattan, A; Dweck, C S

    2017-01-01

    Does every child have a fundamental right to receive a high quality education? We propose that people’s beliefs about whether “nearly everyone” or “only some people” have high intellectual potential drive their positions on education. Three studies found that the more people believed that nearly everyone has high potential, the more they viewed education as a fundamental human right. Further, people who viewed education as a fundamental right, in turn, (1) were more likely to support the inst...

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

    Energy Technology Data Exchange (ETDEWEB)

    Hahn, Y.K., E-mail: ykhahn22@verizon.net

    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

  17. The method of effective potentials in the quantum-statistical theory of plasmas

    International Nuclear Information System (INIS)

    Ebeling, W; Filinov, A; Bonitz, M; Filinov, V; Pohl, T

    2006-01-01

    We provide a survey of the concept and several successful applications of effective potentials. After introducing Kelbg's expression we discuss several useful approximations and additional generalizations including non-diagonal expressions. Finally, we present the recent results concerning non-diagonal contributions and the relation to effective interactions arising from the dynamics of Gaussian wave packets

  18. Snake scales, partial exposure, and the Snake Detection Theory: A human event-related potentials study

    NARCIS (Netherlands)

    J.W. van Strien (Jan); L.A. Isbell (Lynne A.)

    2017-01-01

    textabstractStudies of event-related potentials in humans have established larger early posterior negativity (EPN) in response to pictures depicting snakes than to pictures depicting other creatures. Ethological research has recently shown that macaques and wild vervet monkeys respond strongly to

  19. Effect of Particle Size on Electrode Potential and Thermodynamics of Nanoparticles Electrode in Theory and Experiment

    International Nuclear Information System (INIS)

    Yunfeng, Yang; Yongqiang, Xue; Zixiang, Cui; Miaozhi, Zhao

    2014-01-01

    The particle size of electrode materials has a significant influence on the standard electrode potential and the thermodynamic properties of electrode reactions. In this paper, the size-dependent electrochemical thermodynamics has been theoretically investigated and successfully deduced electrochemical thermodynamics equations for nanoparticles electrode. At the same time, the electrode potential and thermodynamical properties of Ag 2 O/Ag nanoparticles electrode constructed by the solid and spherical Ag 2 O nanoparticles with different sizes further testified that the particle size of nanoparticles has a significant effect on electrochemical thermodynamics. The results show that the electrode potential depends on that of the smallest nanoparticle in a nanoparticles electrode which consisted of different particle sizes of nano-Ag 2 O. When the size of Ag 2 O nanoparticles reduces, the standard electrode potentials and the equilibrium constants of the corresponding electrode reactions increase, and the temperature coefficient, the mole Gibbs energy change, the mole enthalpy change and the mole entropy change decrease. Moreover, these physical quantities are all linearly related with the reciprocal of average particle size (r > 10 nm). The experimental regularities coincide with the theoretical equations

  20. Accurate energy levels for the anharmonic oscillator and a summable series for the double-well potential in perturbation theory

    International Nuclear Information System (INIS)

    Caswell, W.E.

    1979-01-01

    We introduce a generalization of Wick-ordering which maps the anharmonic oscillator (AO) Hamiltonian for mass m and coupling lambda exactly into a ''Wick-ordered'' Hamiltonian with an effective mass M which is a simple analytic function of lambda and m. The effective coupling Λ=lambda/M 3 is bounded. We transform the AO perturbation series in lambda into one in Λ. This series may then be summed using Borel summation methods. We also introduce a new summation method for the AO series (which is a practical necessity to obtain accurate energy levels of the excited states). We obtain a numerical accuracy for (E/sub P/T--E/sub e/xact)/ E/sub e/xact of at least 10 -7 (using 20 orders of perturbation theory) and 10 -3 (using only 2 orders of perturbation theory) for all couplings and all energy levels of the anharmonic oscillator. The methods are applicable also to the double-well potential (DWP, the AO with a negative mass-squared). The only change is that now the effective coupling is unbounded as lambda→0. The series in Λ is, however, still summable. The relative accuracy in the energy levels for 20 orders of perturbation theory varies from 10 -7 for large coupling to 1% at lambda=0.1 and to 10% at lambda=.05. We also present results for the sextic oscillator

  1. Connection between one-parameter problems in the theory of charged particle potential scattering

    International Nuclear Information System (INIS)

    Popushoj, M.N.

    1989-01-01

    Schroedinger equation for superposition of centrifugal Coulomb and nuclear potentials was used to establish the similarity of direct and inverse problems: 1) at k=const, a=const, λ=Var and a=const, λ=1/2, k=var (k -wave number, λ=l+1/2, l - orbital momentum, a - Coulomb coupling constant); 2) at k=const, λ=const, a=var and λ=const, a=0, k=var

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

    International Nuclear Information System (INIS)

    Eich, F. G.; Hellgren, Maria

    2014-01-01

    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

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

    Science.gov (United States)

    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.

  4. Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

    Science.gov (United States)

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

    2018-03-01

    The Green function plays an essential role in the Korringa-Kohn-Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn-Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). The pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. By using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.

  5. Application of Dempster-Shafer theory of evidence model to geoelectric and hydraulic parameters for groundwater potential zonation

    Directory of Open Access Journals (Sweden)

    Kehinde Anthony Mogaji

    2018-06-01

    Full Text Available The application of a GIS – based Dempster – Shafer data driven model named as evidential belief function EBF- methodology to groundwater potential conditioning factors (GPCFs derived from geophysical and hydrogeological data sets for assessing groundwater potentiality was presented in this study. The proposed method’s efficacy in managing degree of uncertainty in spatial predictive models motivated this research. The method procedural approaches entail firstly, the database containing groundwater data records (bore wells location inventory, hydrogeological data record, etc. and geophysical measurement data construction. From the database, different influencing groundwater occurrence factors, namely aquifer layer thickness, aquifer layer resistivity, overburden material resistivity, overburden material thickness, aquifer hydraulic conductivity and aquifer transmissivity were extracted and prepared. Further, the bore well location inventories were partitioned randomly into a ratio of 70% (19 wells for model training and 30% (9 wells for model testing. The synthesized of the GPCFs via applying the DS – EBF model algorithms produced the groundwater productivity potential index (GPPI map which demarcated the area into low – medium, medium, medium – high and high potential zones. The analyzed percentage degree of uncertainty for the predicted lows potential zones classes and mediums/highs potential zones classes are >10% and <10%, respectively. The DS theory model-based GPPI map’s validation through ROC approach established prediction rate accuracy of 88.8%. Successively, the determined transverse resistance (TR values in the range of 1280 and 30,000 Ω my for the area geoelectrically delineated aquifer units of the predicted potential zones through Dar – Zarrouk Parameter analysis quantitatively confirm the DS theory modeling prediction results. This research results have expand the capability of DS – EBF model in predictive

  6. Form factors and charge radii in a quantum chromodynamics-inspired potential model using variationally improved perturbation theory

    International Nuclear Information System (INIS)

    Hazarika, Bhaskar Jyoti; Choudhury, D.K.

    2015-01-01

    We use variationally improved perturbation theory (VIPT) for calculating the elastic form factors and charge radii of D, D s , B, B s and B c mesons in a quantum chromodynamics (QCD)-inspired potential model. For that, we use linear-cum-Coulombic potential and opt the Coulombic part first as parent and then the linear part as parent. The results show that charge radii and form factors are quite small for the Coulombic parent compared to the linear parent. Also, the analysis leads to a lower as well as upper bounds on the four-momentum transfer Q 2 , hinting at a workable range of Q 2 within this approach, which may be useful in future experimental analyses. Comparison of both the options shows that the linear parent is the better option. (author)

  7. Modeling and analysis of proximal tibial growth plate fractures in adolescents: Theory and potential applications

    Directory of Open Access Journals (Sweden)

    Susan Basile

    2016-01-01

    Full Text Available Background: Overuse injuries in children and adolescents are becoming increasingly common, particularly in those who regularly participate in a single sport. As a result, prevention, early detection and treatment of these injuries is vital. However, existing research in adult populations cannot always be directly applied to analogous cases in younger populations. This study attempts to provide an example of how both mathematical and computer modeling can be utilized to predict alterations in load locations, directions, and magnitudes resulting from maturational changes in a way not possible in vivo. Methods: A 2D leg extension model was created and used to calculate relevant forces at the proximal knee joint. Individual aspects of the model, such as quadriceps force and leg length, were changed to quantify how increases in a growing adolescent’s force generation and limb length may affect the forces at the joint. The derived forces were input into a 3D finite element model incorporating a growing young adult’s relatively weaker epiphyseal plate material to calculate the stresses and strains on the tibia of an adolescent. Results: Findings indicated that a shortened patellar tendon and increased quadriceps muscle strength were potentially greater contributors to increased stress on the proximal tibia, as opposed to aspects such as height and weight changes. Conclusions: The theoretical and computational methods employed show promise in their ability to predict potential injury risks in populations for whom evidence-based research is lacking. Models incorporating the elbow and shoulder have high impact potential for young baseball pitchers.

  8. Potential drug – nanosensor conjugates: Raman, infrared absorption, surface – enhanced Raman, and density functional theory investigations of indolic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Pięta, Ewa, E-mail: Ewa.Pieta@ifj.edu.pl [Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Krakow (Poland); Paluszkiewicz, Czesława [Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Krakow (Poland); Oćwieja, Magdalena [J. Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, PL-30239 Krakow (Poland); Kwiatek, Wojciech M. [Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Krakow (Poland)

    2017-05-15

    Highlights: • Molecular fragments involved in the adsorption process were determined. • Formation of hydrogen bonds with the negatively charged gold substrates was observed. • Indole moiety strongly interacts with gold nanosensors. • The synthesized sensors are characterized by high stability and reproducibility. • Chemical mechanism plays a crucial role in the enhancement of the Raman signal. - Abstract: An extremely important aspect of planning cancer treatment is not only the drug efficiency but also a number of challenges associated with the side effects and control of this process. That is why it is worth paying attention to the promising potential of the gold nanoparticles combined with a compound treated as a potential drug. This work presents Raman (RS), infrared absorption (IR) and surface–enhanced Raman scattering (SERS) spectroscopic investigations of N–acetyl–5–methoxytryptamine (melatonin) and α–methyl–DL–tryptophan, regarding as anti breast cancer agents. The experimental spectroscopic analysis was supported by the quantum-chemical calculations based on the B3LYP hybrid density functional theory (DFT) at the B3LYP 6–311G(d,p) level of theory. The studied compounds were adsorbed onto two colloidal gold nanosensors synthesized by a chemical reduction method using sodium borohydride (SB) and trisodium citrate (TC), respectively. Its morphology characteristics were obtained using transmission electron microscopy (TEM). It has been suggested that the NH moiety from the aromatic ring, a well-known proton donor, causes the formation of hydrogen bonds with the negatively charged gold surface.

  9. M-theory potential from the G{sub 2} Hitchin functional in superspace

    Energy Technology Data Exchange (ETDEWEB)

    Becker, Katrin; Becker, Melanie; Guha, Sunny; III, William D. Linch [George P. and Cynthia Woods Mitchell Institute for Fundamental Physics and Astronomy,Texas A& M University,College Station, TX 77843 (United States); Robbins, Daniel [Department of Physics, University at Albany.1400 Washington Ave., Albany, NY 12222 (United States)

    2016-12-16

    We embed the component fields of eleven-dimensional supergravity into a superspace of the form X×Y where X is the standard 4D, N=1 superspace and Y is a smooth 7-manifold. The eleven-dimensional 3-form gives rise to a tensor hierarchy of superfields gauged by the diffeomorphisms of Y. It contains a natural candidate for a G{sub 2} structure on Y, and being a complex of superforms, defines a superspace Chern-Simons invariant. Adding to this a natural generalization of the Riemannian volume on X×Y and freezing the (superspin-(3/2) and 1) supergravity fields on X, we obtain an approximation to the eleven-dimensional supergravity action that suffices to compute the scalar potential. In this approximation the action is the sum of the superspace Chern-Simons term and a superspace generalization of the Hitchin functional for Y as a G{sub 2}-structure manifold. Integrating out auxiliary fields, we obtain the conditions for unbroken supersymmetry and the scalar potential. The latter reproduces the Einstein-Hilbert term on Y in a form due to Bryant.

  10. Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks

    Energy Technology Data Exchange (ETDEWEB)

    Zuev, Dmitry; Jagau, Thomas-C.; Krylov, Anna I. [Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482 (United States); Bravaya, Ksenia B. [Department of Chemistry, Boston University, Boston, Massachusetts 02215-2521 (United States); Epifanovsky, Evgeny [Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482 (United States); Department of Chemistry, University of California, Berkeley, California 94720 (United States); Q-Chem, Inc., 6601 Owens Drive, Suite 105 Pleasanton, California 94588 (United States); Shao, Yihan [Q-Chem, Inc., 6601 Owens Drive, Suite 105 Pleasanton, California 94588 (United States); Sundstrom, Eric; Head-Gordon, Martin [Department of Chemistry, University of California, Berkeley, California 94720 (United States)

    2014-07-14

    A production-level implementation of equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) for electron attachment and excitation energies augmented by a complex absorbing potential (CAP) is presented. The new method enables the treatment of metastable states within the EOM-CC formalism in a similar manner as bound states. The numeric performance of the method and the sensitivity of resonance positions and lifetimes to the CAP parameters and the choice of one-electron basis set are investigated. A protocol for studying molecular shape resonances based on the use of standard basis sets and a universal criterion for choosing the CAP parameters are presented. Our results for a variety of π{sup *} shape resonances of small to medium-size molecules demonstrate that CAP-augmented EOM-CCSD is competitive relative to other theoretical approaches for the treatment of resonances and is often able to reproduce experimental results.

  11. Noniterative accurate algorithm for the exact exchange potential of density-functional theory

    International Nuclear Information System (INIS)

    Cinal, M.; Holas, A.

    2007-01-01

    An algorithm for determination of the exchange potential is constructed and tested. It represents a one-step procedure based on the equations derived by Krieger, Li, and Iafrate (KLI) [Phys. Rev. A 46, 5453 (1992)], implemented already as an iterative procedure by Kuemmel and Perdew [Phys. Rev. Lett. 90, 043004 (2003)]. Due to suitable transformation of the KLI equations, we can solve them avoiding iterations. Our algorithm is applied to the closed-shell atoms, from Be up to Kr, within the DFT exchange-only approximation. Using pseudospectral techniques for representing orbitals, we obtain extremely accurate values of total and orbital energies with errors at least four orders of magnitude smaller than known in the literature

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

    Energy Technology Data Exchange (ETDEWEB)

    Verma, Prakash; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu [Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States)

    2016-07-21

    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.

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

    Science.gov (United States)

    Verma, Prakash; Bartlett, Rodney J

    2016-07-21

    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.

  14. A Cantorian potential theory for describing dynamical systems on El Naschie's space-time

    International Nuclear Information System (INIS)

    Iovane, G.; Gargiulo, G.; Zappale, E.

    2006-01-01

    In this paper we analyze classical systems, in which motion is not on a classical continuous path, but rather on a Cantorian one. Starting from El Naschie's space-time we introduce a mathematical approach based on a potential to describe the interaction system-support. We study some relevant force fields on Cantorian space and analyze the differences with respect to the analogous case on a continuum in the context of Lagrangian formulation. Here we confirm the idea proposed by the first author in dynamical systems on El Naschie's o (∞) Cantorian space-time that a Cantorian space could explain some relevant stochastic and quantum processes, if the space acts as an harmonic oscillating support, such as that found in Nature. This means that a quantum process could sometimes be explained as a classical one, but on a nondifferential and discontinuous support. We consider the validity of this point of view, that in principle could be more realistic, because it describes the real nature of matter and space. These do not exist in Euclidean space or curved Riemanian space-time, but in a Cantorian one. The consequence of this point of view could be extended in many fields such as biomathematics, structural engineering, physics, astronomy, biology and so on

  15. What practice can learn from theory: The potential impact of disposition decision factors on organisational performance

    Directory of Open Access Journals (Sweden)

    Amanda Badenhorst

    2018-02-01

    Full Text Available Background: Effective disposition decisions can lead to a number of value-adding benefits including economic, environmental and marketing benefits. Despite this, many organisations are not aware of the importance of disposition decisions and the impact they can have on organisational performance. Objectives: The aim of this study was to demonstrate the potential impact of disposition decision factors on organisational performance. Method: This study made use of a qualitative content analysis method on previously published scientific articles on reverse logistics. The sample included 67 published scientific articles between 2006 and 2016. ATLAS.ti software was used to assist with the data analysis process. Findings: The findings showed a number of factors for disposition decision-making resulting in a number of value-adding benefits, which can improve organisational performance. From the findings, a conceptual framework was developed linking the disposition decision factors with the value-adding benefits and areas of organisational performance improvements. Conclusion: The framework developed in this article contributes to new insights and can help organisations to identify different performance improvement areas associated with certain disposition decision factors.

  16. A practical approach to temperature effects in dissociative electron attachment cross sections using local complex potential theory

    International Nuclear Information System (INIS)

    Sugioka, Yuji; Takayanagi, Toshiyuki

    2012-01-01

    Highlights: ► Dissociative electron attachment cross sections for polyatomic molecules are calculated by a simple theoretical approach. ► Temperature effects can be reasonably reproduced with the present model. ► All the degrees-of-freedom are taken into account in the present dynamics approach. -- Abstract: We propose a practical computational scheme to obtain temperature dependence of dissociative electron attachment cross sections to polyatomic molecules within a local complex potential theory formalism. First we perform quantum path-integral molecular dynamics simulations on the potential energy surface for the neutral molecule in order to sample initial nuclear configurations as well as momenta. Classical trajectories are subsequently integrated on the potential energy surface for the anionic state and survival probabilities are simultaneously calculated along the obtained trajectories. We have applied this simple scheme to dissociative electron attachment processes to H 2 O and CF 3 Cl, for which several previous studies are available from both the experimental and theoretical sides.

  17. Study of open-charm 0{sup +} states in unitarized chiral effective theory with one-loop potentials

    Energy Technology Data Exchange (ETDEWEB)

    Du, Meng-Lin [Universitaet Bonn, Helmholtz-Institut fuer Strahlen- und Kernphysik and Bethe Center for Theoretical Physics, Bonn (Germany); Guo, Feng-Kun [Chinese Academy of Sciences, CAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Beijing (China); University of Chinese Academy of Sciences, School of Physical Sciences, Beijing (China); Meissner, Ulf G. [Universitaet Bonn, Helmholtz-Institut fuer Strahlen- und Kernphysik and Bethe Center for Theoretical Physics, Bonn (Germany); Forschungszentrum Juelich, Institute for Advanced Simulation, Institut fuer Kernphysik and Juelich Center for Hadron Physics (Germany); Yao, De-Liang [Forschungszentrum Juelich, Institute for Advanced Simulation, Institut fuer Kernphysik and Juelich Center for Hadron Physics (Germany); Instituto de Fisica Corpuscular (Centro mixto CSIC-UV), Institutos de Investigacion de Paterna, Valencia (Spain)

    2017-11-15

    Chiral potentials are derived for the interactions between Goldstone bosons and pseudo-scalar charmed mesons up to next-to-next-to-leading order in a covariant chiral effective field theory with explicit vector charmed-meson degrees of freedom. Using the extended-on-mass-shell scheme, we demonstrate that the ultraviolet divergences and the so-called power counting breaking terms can be properly absorbed by the low-energy constants of the chiral Lagrangians. We calculate the scattering lengths by unitarizing the one-loop potentials and fit them to the data extracted from lattice QCD. The obtained results are compared to the ones without an explicit contribution of vector charmed mesons given previously. It is found that the difference is negligible for S-wave scattering in the threshold region. This validates the use of D*-less one-loop potentials in the study of the pertinent scattering lengths. We search for dynamically generated open-charm states with J{sup P} = 0{sup +} as poles of the S-matrix on various Riemann sheets. The trajectories of those poles for varying pion masses are presented as well. (orig.)

  18. A practical approach to temperature effects in dissociative electron attachment cross sections using local complex potential theory

    Energy Technology Data Exchange (ETDEWEB)

    Sugioka, Yuji [Department of Chemistry, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570 (Japan); Takayanagi, Toshiyuki, E-mail: tako@mail.saitama-u.ac.jp [Department of Chemistry, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570 (Japan)

    2012-09-11

    Highlights: Black-Right-Pointing-Pointer Dissociative electron attachment cross sections for polyatomic molecules are calculated by a simple theoretical approach. Black-Right-Pointing-Pointer Temperature effects can be reasonably reproduced with the present model. Black-Right-Pointing-Pointer All the degrees-of-freedom are taken into account in the present dynamics approach. -- Abstract: We propose a practical computational scheme to obtain temperature dependence of dissociative electron attachment cross sections to polyatomic molecules within a local complex potential theory formalism. First we perform quantum path-integral molecular dynamics simulations on the potential energy surface for the neutral molecule in order to sample initial nuclear configurations as well as momenta. Classical trajectories are subsequently integrated on the potential energy surface for the anionic state and survival probabilities are simultaneously calculated along the obtained trajectories. We have applied this simple scheme to dissociative electron attachment processes to H{sub 2}O and CF{sub 3}Cl, for which several previous studies are available from both the experimental and theoretical sides.

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

    Science.gov (United States)

    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.

  20. Van der Waals potentials between metal clusters and helium atoms obtained with density functional theory and linear response methods

    International Nuclear Information System (INIS)

    Liebrecht, M.

    2014-01-01

    The importance of van der Waals interactions in many diverse research fields such as, e. g., polymer science, nano--materials, structural biology, surface science and condensed matter physics created a high demand for efficient and accurate methods that can describe van der Waals interactions from first principles. These methods should be able to deal with large and complex systems to predict functions and properties of materials that are technologically and biologically relevant. Van der Waals interactions arise due to quantum mechanical correlation effects and finding appropriate models an numerical techniques to describe this type of interaction is still an ongoing challenge in electronic structure and condensed matter theory. This thesis introduces a new variational approach to obtain intermolecular interaction potentials between clusters and helium atoms by means of density functional theory and linear response methods. It scales almost linearly with the number of electrons and can therefore be applied to much larger systems than standard quantum chemistry techniques. The main focus of this work is the development of an ab-initio method to account for London dispersion forces, which are purely attractive and dominate the interaction of non--polar atoms and molecules at large distances. (author) [de

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

    Science.gov (United States)

    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.

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

    International Nuclear Information System (INIS)

    Wu, Wei; Wang, Jin

    2014-01-01

    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

  3. Meeting the requirements of both classroom-based and systemic assessment of mathematics proficiency: The potential of Rasch measurement theory

    Directory of Open Access Journals (Sweden)

    Tim Dunne

    2012-11-01

    Full Text Available The challenges inherent in assessing mathematical proficiency depend on a number of factors, amongst which are an explicit view of what constitutes mathematical proficiency, an understanding of how children learn and the purpose and function of teaching. All of these factors impact on the choice of approach to assessment. In this article we distinguish between two broad types of assessment, classroom-based and systemic assessment. We argue that the process of assessment informed by Rasch measurement theory (RMT can potentially support the demands of both classroom-based and systemic assessment, particularly if a developmental approach to learning is adopted, and an underlying model of developing mathematical proficiency is explicit in the assessment instruments and their supporting material. An example of a mathematics instrument and its analysis which illustrates this approach, is presented. We note that the role of assessment in the 21st century is potentially powerful. This influential role can only be justified if the assessments are of high quality and can be selected to match suitable moments in learning progress and the teaching process. Users of assessment data must have sufficient knowledge and insight to interpret the resulting numbers validly, and have sufficient discernment to make considered educational inferences from the data for teaching and learning responses.

  4. The Schroedinger equation for central power law potentials and the classical theory of ordinary linear differential equations of the second order

    International Nuclear Information System (INIS)

    Lima, M.L.; Mignaco, J.A.

    1985-01-01

    It is shown that the rational power law potentials in the two-body radial Schrodinger equations admit a systematic treatment available from the classical theory of ordinary linear differential equations of the second order. The resulting potentials come into families evolved from equations having a fixed number of elementary regular singularities. As a consequence, relations are found and discussed among the several potentials in a family. (Author) [pt

  5. The Schroedinger equation for central power law potentials and the classical theory of ordinary linear differential equations of the second order

    International Nuclear Information System (INIS)

    Lima, M.L.; Mignaco, J.A.

    1985-01-01

    It is shown that the rational power law potentials in the two-body radial Schoedinger equation admit a systematic treatment available from the classical theory of ordinary linear differential equations of the second order. The admissible potentials come into families evolved from equations having a fixed number of elementary singularities. As a consequence, relations are found and discussed among the several potentials in a family. (Author) [pt

  6. Life History theory hypotheses on child growth: Potential implications for short and long-term child growth, development and health.

    Science.gov (United States)

    Said-Mohamed, Rihlat; Pettifor, John M; Norris, Shane A

    2018-01-01

    Life history theory integrates ecological, physiological, and molecular layers within an evolutionary framework to understand organisms' strategies to optimize survival and reproduction. Two life history hypotheses and their implications for child growth, development, and health (illustrated in the South African context) are reviewed here. One hypothesis suggests that there is an energy trade-off between linear growth and brain growth. Undernutrition in infancy and childhood may trigger adaptive physiological mechanisms prioritizing the brain at the expense of body growth. Another hypothesis is that the period from conception to infancy is a critical window of developmental plasticity of linear growth, the duration of which may vary between and within populations. The transition from infancy to childhood may mark the end of a critical window of opportunity for improving child growth. Both hypotheses emphasize the developmental plasticity of linear growth and the potential determinants of growth variability (including the role of parent-offspring conflict in maternal resources allocation). Implications of these hypotheses in populations with high burdens of undernutrition and infections are discussed. In South Africa, HIV/AIDS during pregnancy (associated with adverse birth outcomes, short duration of breastfeeding, and social consequences) may lead to a shortened window of developmental plasticity of growth. Furthermore, undernutrition and infectious diseases in children living in South Africa, a country undergoing a rapid nutrition transition, may have adverse consequences on individuals' cognitive abilities and risks of cardio-metabolic diseases. Studies are needed to identify physiological mechanisms underlying energy allocation between biological functions and their potential impacts on health. © 2017 Wiley Periodicals, Inc.

  7. Computational science and re-discovery: open-source implementation of ellipsoidal harmonics for problems in potential theory

    International Nuclear Information System (INIS)

    Bardhan, Jaydeep P; Knepley, Matthew G

    2012-01-01

    We present two open-source (BSD) implementations of ellipsoidal harmonic expansions for solving problems of potential theory using separation of variables. Ellipsoidal harmonics are used surprisingly infrequently, considering their substantial value for problems ranging in scale from molecules to the entire solar system. In this paper, we suggest two possible reasons for the paucity relative to spherical harmonics. The first is essentially historical—ellipsoidal harmonics developed during the late 19th century and early 20th, when it was found that only the lowest-order harmonics are expressible in closed form. Each higher-order term requires the solution of an eigenvalue problem, and tedious manual computation seems to have discouraged applications and theoretical studies. The second explanation is practical: even with modern computers and accurate eigenvalue algorithms, expansions in ellipsoidal harmonics are significantly more challenging to compute than those in Cartesian or spherical coordinates. The present implementations reduce the 'barrier to entry' by providing an easy and free way for the community to begin using ellipsoidal harmonics in actual research. We demonstrate our implementation using the specific and physiologically crucial problem of how charged proteins interact with their environment, and ask: what other analytical tools await re-discovery in an era of inexpensive computation?

  8. First and second law analysis applied to building envelope: A theoretical approach on the potentiality of Bejan’s theory

    Directory of Open Access Journals (Sweden)

    Cesare Biserni

    2015-11-01

    Full Text Available Especially in the last decade, efforts have been made in developing the sustainable building assessment tools, which are usually performed based on fundamentals of the First Law of Thermodynamics. However, this approach does not provide a faithful thermodynamic evaluation of the overall energy conversion processes that occur in buildings, and a more robust approach should be followed. The relevance of Second Law analysis has been here highlighted: in addition to the calculation of energy balances, the concept of exergy is used to evaluate the quality of energy sources, resulting in a higher flexibility of strategies to optimize a building design. Reviews of the progress being made with the constructal law show that diverse phenomena can be considered manifestations of the tendency towards optimization captured by the constructal law. The studies based on First and Second Principle of Thermodynamics results to be affected by the extreme generality of the two laws, which is consequent of the fact that in thermodynamics the “any system” is a black box with no information about design, organization and evolution. In this context, an exploratory analysis on the potentiality of constructal theory, that can be considered a law of thermodynamics, has been finally outlined in order to assess the energy performance in building design.

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

    Science.gov (United States)

    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. © 2013 John Wiley & Sons Ltd.

  10. Combining emperical and theory-based land use modelling approaches to assess future availability of land and economic potential for sustainable biofuel production: Argentina as a case study

    NARCIS (Netherlands)

    Diogo, V.; van der Hilst, Floortje; van Eijck, Janske; Faaij, André; Verstegen, Judith; Hilbert, J.; Carballo, S.; Volante, J.

    2014-01-01

    In this paper, a land-use modelling framework is presented combining empirical and theory-based modelling approaches to determine economic potential of biofuel production avoiding indirect land-use changes (iLUC) resulting from land competition with other functions. The empirical approach explores

  11. Combining empirical and theory-based land-use modelling approaches to assess economic potential of biofuel production avoiding iLUC: Argentina as a case study

    NARCIS (Netherlands)

    Diogo, V.; van der Hilst, F.; van Eijck, J.; Verstegen, J.A.; Hilbert, J.; Carballo, S.; Volante, J.; Faaij, A.

    2014-01-01

    In this paper, a land-use modelling framework is presented combining empirical and theory-based modelling approaches to determine economic potential of biofuel production avoiding indirect land-use changes (iLUC) resulting from land competition with other functions. The empirical approach explores

  12. Lagrangian theory with zero component. Application to the study of the polymers in solution (chains with exclued volume) and of the properties of electrons in a random potential

    International Nuclear Information System (INIS)

    Des Cloizeaux, J.

    1976-01-01

    The Lagrangian theory of a field with n components can be generalized for values of n which are not integers and in particular for n=0. This extension is made by introducing ordered Green's functions. It is shown how the zero components Lagrangian theory can be used to describe the behaviour of an isolated polymer or of a solution of polymers with large molecular masses. It is remarked that by analytic continuation with respect to the coupling constant, it should be possible to study the properties of electrons in a random potential and perhaps the nature of the mobility edges [fr

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

    Science.gov (United States)

    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.

  14. Triplet and ground state potential energy surfaces of 1,4-diphenyl-1,3-butadiene: theory and experiment.

    Science.gov (United States)

    Saltiel, J; Dmitrenko, O; Pillai, Z S; Klima, R; Wang, S; Wharton, T; Huang, Z-N; van de Burgt, L J; Arranz, J

    2008-05-01

    Relative energies of the ground state isomers of 1,4-diphenyl-1,3-butadiene (DPB) are determined from the temperature dependence of equilibrium isomer compositions obtained with the use of diphenyl diselenide as catalyst. Temperature and concentration effects on photostationary states and isomerization quantum yields with biacetyl or fluorenone as triplet sensitizers with or without the presence of O(2), lead to significant modification of the proposed DPB triplet potential energy surface. Quantum yields for ct-DPB formation from tt-DPB increase with [tt-DPB] revealing a quantum chain process in the tt --> ct direction, as had been observed for the ct --> tt direction, and suggesting an energy minimum at the (3)ct* geometry. They confirm the presence of planar and twisted isomeric triplets in equilibrium (K), with energy transfer from planar or quasi-planar geometries (quantum chain events from tt and ct triplets) and unimolecular decay (k(d)) from twisted geometries. Starting from cc-DPB, varphi(cc-->tt) increases with increasing [cc-DPB] whereas varphi(cc-->ct) is relatively insensitive to concentration changes. The concentration and temperature dependencies of the decay rate constants of DPB triplets in cyclohexane are consistent with the mechanism deduced from the photoisomerization quantum yields. The experimental DeltaH between (3)tt-DPB* and (3)tp-DPB*, 2.7 kcal mol(-1), is compared with the calculated energy difference [DFT with B3LYP/6-31+G(d,p) basis set]. Use of the calculated DeltaS = 4.04 eu between the two triplets gives k(d) = (2.4-6.4) x 10(7) s(-1), close to 1.70 x 10(7) s(-1), the value for twisted stilbene triplet decay. Experimental and calculated relative energies of DPB isomers on the ground and triplet state surfaces agree and theory is relied upon to deduce structural characteristics of the equilibrated conformers in the DPB triplet state.

  15. Atomic theories

    CERN Document Server

    Loring, FH

    2014-01-01

    Summarising the most novel facts and theories which were coming into prominence at the time, particularly those which had not yet been incorporated into standard textbooks, this important work was first published in 1921. The subjects treated cover a wide range of research that was being conducted into the atom, and include Quantum Theory, the Bohr Theory, the Sommerfield extension of Bohr's work, the Octet Theory and Isotopes, as well as Ionisation Potentials and Solar Phenomena. Because much of the material of Atomic Theories lies on the boundary between experimentally verified fact and spec

  16. Estimation of added-mass and damping coefficients of a tethered spherical float using potential flow theory

    Digital Repository Service at National Institute of Oceanography (India)

    Vethamony, P.; Chandramohan, P.; Sastry, J.S.; Narasimhan, S.

    Added-mass (alpha) and damping coefficients (beta) of a tethered spherical float, undergoing oscillatory motion in sinusoidal waves, have been derived from the motion generated velocity potential for one degree-of-freedom (surge) using potential...

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

    Science.gov (United States)

    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.…

  18. Disability Critical Race Theory: Exploring the Intersectional Lineage, Emergence, and Potential Futures of DisCrit in Education

    Science.gov (United States)

    Annamma, Subini Ancy; Ferri, Beth A.; Connor, David J.

    2018-01-01

    In this review, we explore how intersectionality has been engaged with through the lens of disability critical race theory (DisCrit) to produce new knowledge. In this chapter, we (1) trace the intellectual lineage for developing DisCrit, (2) review the body of interdisciplinary scholarship incorporating DisCrit to date, and (3) propose the future…

  19. Cosmological solutions in string theory with dilaton self interaction potential; Soluciones cosmologicas en teoria de cuerdas con potencial de autointeraccion dilatonico

    Energy Technology Data Exchange (ETDEWEB)

    Mora, C. [Departamento de Matematicas, Unidad Profesional Interdisciplinaria de Biotecnologia, IPN, Av. Acueducto s/n Barrio La Laguna Ticoman, 07340 Mexico D.F. (Mexico)]. E-mail: cmora@acei.upibi.ipn.mx; Pimentel, L.O. [Departamento de Fisica, Universidad Autonoma Metropolitana-lztapalapa, A.P. 44-534, 09340Mexico, D.F. (Mexico)]. E-mail: lopr@xanum.uam.mx

    2003-07-01

    In this work we present homogeneous and isotropic cosmological solutions for the low energy limit of string theory with a self interacting potential for the scalar field. For a potential that is a linear combination of two exponential, a family of exact solutions are found for the different spatial curvatures. Among this family a non singular accelerating solution for positive curvature is singled out and the violation of the energy conditions for that solution is studied, and also its astrophysical consequences. The string coupling for this solution is finite. (Author)

  20. Single-particle potential of the Λ hyperon in nuclear matter with chiral effective field theory NLO interactions including effects of Y N N three-baryon interactions

    Science.gov (United States)

    Kohno, M.

    2018-03-01

    Adopting hyperon-nucleon and hyperon-nucleon-nucleon interactions parametrized in chiral effective field theory, single-particle potentials of the Λ and Σ hyperons are evaluated in symmetric nuclear matter and in pure neutron matter within the framework of lowest-order Bruckner theory. The chiral NLO interaction bears strong Λ N -Σ N coupling. Although the Λ potential is repulsive if the coupling is switched off, the Λ N -Σ N correlation brings about the attraction consistent with empirical data. The Σ potential is repulsive, which is also consistent with empirical information. The interesting result is that the Λ potential becomes shallower beyond normal density. This provides the possibility of solving the hyperon puzzle without introducing ad hoc assumptions. The effects of the Λ N N -Λ N N and Λ N N -Σ N N three-baryon forces are considered. These three-baryon forces are first reduced to normal-ordered effective two-baryon interactions in nuclear matter and then incorporated in the G -matrix equation. The repulsion from the Λ N N -Λ N N interaction is of the order of 5 MeV at normal density and becomes larger with increasing density. The effects of the Λ N N -Σ N N coupling compensate the repulsion at normal density. The net effect of the three-baryon interactions on the Λ single-particle potential is repulsive at higher densities.

  1. Critical Assessment of Effective Interfacial Potentials Based on a Density Functional Theory for Wetting Phenomena on Curved Substrates

    Czech Academy of Sciences Publication Activity Database

    Nold, A.; Malijevský, Alexandr; Kalliadasis, S.

    2011-01-01

    Roč. 197, č. 1 (2011), s. 185-191 ISSN 1951-6355 R&D Projects: GA AV ČR IAA400720710 Grant - others:EPSRC(GB) EP/E046029; FP7 ITN(XE) 214919; ERC(XE) 247301 Institutional research plan: CEZ:AV0Z40720504 Keywords : wetting phenomena * curved substrates * theory Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.562, year: 2011

  2. A force-matching Stillinger-Weber potential for MoS2: Parameterization and Fisher information theory based sensitivity analysis

    Science.gov (United States)

    Wen, Mingjian; Shirodkar, Sharmila N.; Plecháč, Petr; Kaxiras, Efthimios; Elliott, Ryan S.; Tadmor, Ellad B.

    2017-12-01

    Two-dimensional molybdenum disulfide (MoS2) is a promising material for the next generation of switchable transistors and photodetectors. In order to perform large-scale molecular simulations of the mechanical and thermal behavior of MoS2-based devices, an accurate interatomic potential is required. To this end, we have developed a Stillinger-Weber potential for monolayer MoS2. The potential parameters are optimized to reproduce the geometry (bond lengths and bond angles) of MoS2 in its equilibrium state and to match as closely as possible the forces acting on the atoms along a dynamical trajectory obtained from ab initio molecular dynamics. Verification calculations indicate that the new potential accurately predicts important material properties including the strain dependence of the cohesive energy, the elastic constants, and the linear thermal expansion coefficient. The uncertainty in the potential parameters is determined using a Fisher information theory analysis. It is found that the parameters are fully identified, and none are redundant. In addition, the Fisher information matrix provides uncertainty bounds for predictions of the potential for new properties. As an example, bounds on the average vibrational thickness of a MoS2 monolayer at finite temperature are computed and found to be consistent with the results from a molecular dynamics simulation. The new potential is available through the OpenKIM interatomic potential repository at https://openkim.org/cite/MO_201919462778_000.

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

    International Nuclear Information System (INIS)

    Hesse, M.; Birn, J.; Schindler, K.

    1990-01-01

    A self-consistent two-fluid theory that includes the magnetic field and shear patterns therein 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

  4. A simplified fixed-point perturbation theory and its application to the coulomb + short-range potential

    International Nuclear Information System (INIS)

    Znojil, M.

    1986-01-01

    The radial Schroedinger equation and its bound-state solutions for the interaction V(r)=Vsub(coulomb)+Vsub(Pade), where Vsub(Pade)(r)=(b+cr)/(1+drsup(2)) are considered. In order to construct exactly the Feshbach effective Hamiltonian Hsup(eff), the fixed-point-substraction technique is employed and its simplification is proposed. The first two terms in the resulting asymptotic expansions of PSIsub(n) and Hsup(eff) are calculated and interpreted as a new type of perturbation theory

  5. Fetal protection and potential liability: judicial application of the Pregnancy Discrimination Act and the disparate impact theory.

    Science.gov (United States)

    Moelis, L S

    1985-01-01

    "Fetal vulnerability programs," which are employer attempts to protect employees' unborn fetuses from harm caused by the mothers' exposure to hazardous material in the workplace, have been challenged as a form of employment discrimination. This Note analyzes the recent judicial application of the Pregnancy Discrimination Act (PDA) and the disparate impact theory to fetal vulnerability cases. The Note also examines the business necessity defense's accommodation of legitimate employer interests. The Note concludes that a more potent business necessity defense, a stricter standard for evaluating alternative protective measures, and a judicial interpretation of the PDA which is more consistent with congressional intent are necessary for fair and reasonable resolution of these cases.

  6. Spectral sum for the color-Coulomb potential in SU(3) Coulomb gauge lattice Yang-Mills theory

    International Nuclear Information System (INIS)

    Nakagawa, Y.; Nakamura, A.; Saito, T.; Toki, H.

    2010-01-01

    We discuss the essential role of the low-lying eigenmodes of the Faddeev-Popov (FP) ghost operator on the confining color-Coulomb potential using SU(3) quenched lattice simulations in the Coulomb gauge. The color-Coulomb potential is expressed as a spectral sum of the FP ghost operator and has been explored by partially summing the FP eigenmodes. We take into account the Gribov copy effects that have a great impact on the FP eigenvalues and the color-Coulomb potential. We observe that the lowest eigenvalue vanishes in the thermodynamic limit much faster than that in the Landau gauge. The color-Coulomb potential at large distances is governed by the near-zero FP eigenmodes; in particular, the lowest one accounts for a substantial portion of the color-Coulomb string tension comparable to the Wilson string tension.

  7. Application of Dempster-Shafer theory of evidence model to geoelectric and hydraulic parameters for groundwater potential zonation

    Science.gov (United States)

    Mogaji, Kehinde Anthony; Lim, Hwee San

    2018-06-01

    The application of a GIS - based Dempster - Shafer data driven model named as evidential belief function EBF- methodology to groundwater potential conditioning factors (GPCFs) derived from geophysical and hydrogeological data sets for assessing groundwater potentiality was presented in this study. The proposed method's efficacy in managing degree of uncertainty in spatial predictive models motivated this research. The method procedural approaches entail firstly, the database containing groundwater data records (bore wells location inventory, hydrogeological data record, etc.) and geophysical measurement data construction. From the database, different influencing groundwater occurrence factors, namely aquifer layer thickness, aquifer layer resistivity, overburden material resistivity, overburden material thickness, aquifer hydraulic conductivity and aquifer transmissivity were extracted and prepared. Further, the bore well location inventories were partitioned randomly into a ratio of 70% (19 wells) for model training and 30% (9 wells) for model testing. The synthesized of the GPCFs via applying the DS - EBF model algorithms produced the groundwater productivity potential index (GPPI) map which demarcated the area into low - medium, medium, medium - high and high potential zones. The analyzed percentage degree of uncertainty for the predicted lows potential zones classes and mediums/highs potential zones classes are >10% and used by local authorities for groundwater exploitation and management in the area.

  8. The computation of ionization potentials for second-row elements by ab initio and density functional theory methods

    International Nuclear Information System (INIS)

    Jursic, B.S.

    1996-01-01

    Up to four ionization potentials of elements from the second-row of the periodic table were computed using the ab initio (HF, MP2, MP3, MP4, QCISD, GI, G2, and G2MP2) and DFT (B3LY, B3P86, B3PW91, XALPHA, HFS, HFB, BLYP, BP86, BPW91, BVWN, XAPLY, XAP86, XAPW91, XAVWN, SLYR SP86, SPW91 and SVWN) methods. In all of the calculations, the large 6-311++G(3df,3pd) gaussian type of basis set was used. The computed values were compared with the experimental results and suitability of the ab initio and DFF methods were discussed, in regard to reproducing the experimental data. From the computed ionization potentials of the second-row elements, it can be concluded that the HF ab initio computation is not capable of reproducing the experimental results. The computed ionization potentials are too low. However, by using the ab initio methods that include electron correlation, the computed IPs are becoming much closer to the experimental values. In all cases, with the exception of the first ionization potential for oxygen, the G2 computation result produces ionization potentials that are indistinguishable from the experimental results

  9. Effective theories of scattering with an attractive inverse-square potential and the three-body problem

    International Nuclear Information System (INIS)

    Barford, Thomas; Birse, Michael C

    2005-01-01

    A distorted-wave version of the renormalization group is applied to scattering by an inverse-square potential and to three-body systems. In attractive three-body systems, the short-distance wavefunction satisfies a Schroedinger equation with an attractive inverse-square potential, as shown by Efimov. The resulting oscillatory behaviour controls the renormalization of the three-body interactions, with the renormalization-group flow tending to a limit cycle as the cut-off is lowered. The approach used here leads to single-valued potentials with discontinuities as the bound states are cut off. The perturbations around the cycle start with a marginal term whose effect is simply to change the phase of the short-distance oscillations, or the self-adjoint extension of the singular Hamiltonian. The full power counting in terms of the energy and two-body scattering length is constructed for short-range three-body forces

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

    Science.gov (United States)

    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.

  11. Current-Voltage and Floating-Potential characteristics of cylindrical emissive probes from a full-kinetic model based on the orbital motion theory

    Science.gov (United States)

    Chen, Xin; Sánchez-Arriaga, Gonzalo

    2018-02-01

    To model the sheath structure around an emissive probe with cylindrical geometry, the Orbital-Motion theory takes advantage of three conserved quantities (distribution function, transverse energy, and angular momentum) to transform the stationary Vlasov-Poisson system into a single integro-differential equation. For a stationary collisionless unmagnetized plasma, this equation describes self-consistently the probe characteristics. By solving such an equation numerically, parametric analyses for the current-voltage (IV) and floating-potential (FP) characteristics can be performed, which show that: (a) for strong emission, the space-charge effects increase with probe radius; (b) the probe can float at a positive potential relative to the plasma; (c) a smaller probe radius is preferred for the FP method to determine the plasma potential; (d) the work function of the emitting material and the plasma-ion properties do not influence the reliability of the floating-potential method. Analytical analysis demonstrates that the inflection point of an IV curve for non-emitting probes occurs at the plasma potential. The flat potential is not a self-consistent solution for emissive probes.

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

    Science.gov (United States)

    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…

  13. Estimating the yin-yang nature of Western herbs: a potential tool based on antioxidation-oxidation theory.

    Science.gov (United States)

    Gilca, Marilena; Gaman, Laura; Lixandru, Daniela; Stoian, Irina

    2014-01-01

    One of the biggest obstacles to progress in traditional Chinese medicine (TCM) development in Western countries is the difficulty of applying the traditional concepts to the Western medicinal plants, which are not traditionally described in ancient literature. During recent years, new advances in the field of understanding Yin/Yang aspects from a modern bioscientific point of view have led to the conclusion that antioxidationoxidation concepts might mirror a Yin-Yang relationship. This study was intended to integrate the Yin-Yang theory of the traditional Chinese medicine with modern antioxidation-oxidation theory, and to propose a biochemical tool based on redox parameters (e.g. antioxidant capacity, chemiluminescence-CL signal inducing capacity), usable for the classification of Western medicinal plants from Yin/Yang perspective. Trolox equivalent antioxidant capacity (TEAC) of six vegetal aqueous extracts (Symphitum officinalae (radix)-SYM, Inula helenium (radix)-INU, Calendula officinalis (flores)-CAL, Angelica arhanghelica (folium)ANG(F), Angelica arhanghelica (radix)-ANG(R), Ecbalium Elaterium (fruits)-ECB) and luminol-enhanced chemiluminescence of PMNL on addition of these vegetal extracts were measured. Percentages from the maximal or minimal values obtained were calculated for each extract (TEAC%, PMNL stimulation%, PMNL inhibition%, relative speed of action% (RSA%%)), specific Yin-Yang significance was assigned to each relative parameter. In the end, an integration of all the relative values was done, in order to find a global "Yin" or a "Yang" trait of each vegetal extract. TEAC decreased in the following order: SYM > INU > CAL >ANG(F) > ANG(R > ECB. Three vegetal extracts (SYM > INU > ECB) decreased the luminol-enhanced chemiluminescence of PMNL, two (ANG(R) > ANG(F)) increased it, while one (CAL) had a dual effect. After the integration of the percentages, CAL was found to have a global "Yang" trait, while the rest of the plants had a global "Yin

  14. Elementary process theory: a formal axiomatic system with a potential application as a foundational framework for physics supporting gravitational repulsion of matter and antimatter

    International Nuclear Information System (INIS)

    Cabbolet, M.J.T.F.

    2010-01-01

    Theories of modern physics predict that antimatter having rest mass will be attracted by the earth's gravitational field, but the actual coupling of antimatter with gravitation has not been established experimentally. The purpose of the present research was to identify laws of physics that would govern the universe if antimatter having rest mass would be repulsed by the earth's gravitational field. As a result, a formalized axiomatic system was developed together with interpretation rules for the terms of the language: the intention is that every theorem of the system yields a true statement about physical reality. Seven non-logical axioms of this axiomatic system form the elementary process theory (EPT): this is then a scheme of elementary principles describing the dynamics of individual processes taking place at supersmall scale. It is demonstrated how gravitational repulsion functions in the universe of the EPT, and some observed particles and processes have been formalized in the framework of the EPT. Incompatibility of quantum mechanics (QM) and General Relativity (GR) with the EPT is proven mathematically; to demonstrate applicability to real world problems to which neither QM nor GR applies, the EPT has been applied to a theory of the Planck era of the universe. The main conclusions are that a completely formalized framework for physics has been developed supporting the existence of gravitational repulsion and that the present results give rise to a potentially progressive research program. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  15. The Theory of Planned Behavior as it predicts potential intention to seek mental health services for depression among college students.

    Science.gov (United States)

    Bohon, Lisa M; Cotter, Kelly A; Kravitz, Richard L; Cello, Philip C; Fernandez Y Garcia, Erik

    2016-01-01

    Between 9.5% and 31.3% of college students suffer from depression (American college health association national college health assessment II: reference group executive summary spring 2013. Amer. Coll. Health Assoc. 2013; Eagan K, Stolzenberg EB, Ramirez JJ, Aragon, MC, Suchard, RS, Hurtado S. The American freshman: national norms fall 2014. Higher Educ. Res. Inst.; 2015). Universities need to understand the factors that relate to care-seeking behavior. Across 3 studies, to relate attitudes, social norms, and perceived behavioral control to intention to seek mental health services, and to investigate barriers to care-seeking. University college students (N = 845, 64% female, 26% male, and 10% unspecified). New measures were created in Studies 1 and 2, and were examined using structural equation modeling in Study 3. Partially consistent with the Theory of Planned Behavior (Ajzen, I, Fishbein, M. Understanding Attitudes and Predicting Social Behavior. Englewood Cliffs, NJ: Prentice-Hall; 1980), a model with an excellent fit revealed that more positive attitudes about care and higher perceived behavioral control directly predicted higher intention to seek mental health services. Educating college students about mental health disorders and treatments, enhancing knowledge about available services, and addressing limited access to long-term care might improve treatment rates for students suffering from depression.

  16. Out-of-equilibrium dynamics of repulsive Fermi gases in quasiperiodic potentials: A density functional theory study

    Science.gov (United States)

    Ancilotto, Francesco; Rossini, Davide; Pilati, Sebastiano

    2018-04-01

    The dynamics of a one-dimensional two-component Fermi gas in the presence of a quasiperiodic optical lattice (OL) is investigated by means of a density functional theory approach. Inspired by the protocol implemented in recent cold-atom experiments—designed to identify the many-body localization transition—we analyze the relaxation of an initially prepared imbalance between the occupation number of odd and of even sites. For quasidisorder strength beyond the Anderson localization transition, the imbalance survives for long times, indicating the inability of the system to reach local equilibrium. The late-time value of the imbalance diminishes for increasing interaction strength. Close to the critical quasidisorder strength corresponding to the noninteracting (Anderson) transition, the interacting system displays an extremely slow relaxation dynamics, consistent with subdiffusive behavior. The amplitude of the imbalance fluctuations around its running average is found to decrease with time, and such damping is more effective with increasing interaction strengths. While our study addresses the setup with two equally intense OLs, very similar effects due to interactions have been observed also in recent cold-atom experiments performed in the tight-binding regime, i.e., where one of the two OLs is very deep and the other is much weaker.

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

    Science.gov (United States)

    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

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

    Science.gov (United States)

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

    2011-12-21

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Levi, Michele [Université Pierre et Marie Curie, CNRS-UMR 7095, Institut d' Astrophysique de Paris, 98 bis Boulevard Arago, 75014 Paris (France); Steinhoff, Jan, E-mail: michele.levi@upmc.fr, E-mail: jan.steinhoff@aei.mpg.de [Max-Planck-Institute for Gravitational Physics (Albert-Einstein-Institute), Am Mühlenberg 1, 14476 Potsdam-Golm (Germany)

    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.

  20. Empirical potential and elasticity theory modelling of interstitial dislocation loops in UO2 for cluster dynamics application

    International Nuclear Information System (INIS)

    Le-Prioux, Arno

    2017-01-01

    During irradiation in reactor, the microstructure of UO 2 changes and deteriorates, causing modifications of its physical and mechanical properties. The kinetic models used to describe these changes such as cluster dynamics (CRESCENDO calculation code) consider the main microstructural elements that are cavities and interstitial dislocation loops, and provide a rather rough description of the loop thermodynamics. In order to tackle this issue, this work has led to the development of a thermodynamic model of interstitial dislocation loops based on empirical potential calculations. The model considers two types of interstitial dislocation loops on two different size domains: Type 1: Dislocation loops similar to Frank partials in F.C.C. materials which are stable in the smaller size domain. Type 2: Perfect dislocation loops of Burgers vector (a/2)(110) stable in the larger size domain. The analytical formula used to compute the interstitial dislocation loop formation energies is the one for circular loops which has been modified in order to take into account the effects of the dislocation core, which are significant at smaller sizes. The parameters have been determined by empirical potential calculations of the formation energies of prismatic pure edge dislocation loops. The effect of the habit plane reorientation on the formation energies of perfect dislocation loops has been taken into account by a simple interpolation method. All the different types of loops seen during TEM observations are thus accounted for by the model. (author) [fr

  1. Hydrogen atom with a Yukawa potential: Perturbation theory and continued-fractions--Pade approximants at large order

    International Nuclear Information System (INIS)

    Vrscay, E.R.

    1986-01-01

    A simple power-series method is developed to calculate to large order the Rayleigh-Schroedinger perturbation expansions for energy levels of a hydrogen atom with a Yukawa-type screened Coulomb potential. Perturbation series for the 1s, 2s, and 2p levels, shown not to be of the Stieltjes type, are calculated to 100th order. Nevertheless, the poles of the Pade approximants to these series generally avoid the region of the positive real axis 0 < lambda < lambda(, where lambda( represents the coupling constant threshold. As a result, the Pade sums afford accurate approximations to E(lambda) in this domain. The continued-fraction representations to these perturbation series have been accurately calculated to large (100th) order and demonstrate a curious ''quasioscillatory,'' but non-Stieltjes, behavior. Accurate values of E(lambda) as well as lambda( for the 1s, 2s, and 2p levels are reported

  2. Regge poles and Mandelstam representation in potential scattering; Poles de regge et representation de Mandelstam en theorie du potentiel

    Energy Technology Data Exchange (ETDEWEB)

    Bessis, D [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1965-03-01

    We deal with the scattering of two spinless particles interacting by a superposition of Yukawa potentials. We first obtain an upper bound for the scattering amplitude for simultaneous complex values of energy and angular momentum. We then show that the Regge poles remain confined in small domains of the complex angular momentum plane, we study the variation of these domains when the energy (complex) varies. These first results allow us to deduce an upper bound for the double spectral function, this upper bound is used to rigorously show that the Schroedinger equation implies the Mandelstam representation for the type of potentials we deal with. Finally, the problem of subtractions is entirely solved, showing that the Mellin transform of the double spectral function can be analytically continued into the different simple spectral functions. (author) [French] On traite de la diffusion de deux particules sans spin interagissant par l'intermediaire d'une superposition de potentiels de Yukawa. Nous obtenons tout d'abord une majorante pour l'amplitude de diffusion pour des valeurs simultanement complexes de l'energie et du moment cinetique. On montre alors que les Poles de Regge restent confines dans des domaines restreints du plan complexe du moment cinetique, domaines dont nous etudions la variation pour des valeurs complexes de l'energie. Ces premiers resultats nous permettent alors de deduire une majorante pour la fonction spectrale double, majorante qui est utilisee pour demontrer rigoureusement que l'equation de Schroedinger implique la representation de Mandelstam pour la classe des potentiels envisages. Enfin le probleme des soustractions est entierement resolu, en montrant que la transformee de Mellin de la fonction spectrale double se prolonge analytiquement dans les diverses fonctions spectrales simples. (auteur)

  3. Benchmark study of ionization potentials and electron affinities of armchair single-walled carbon nanotubes using density functional theory

    Science.gov (United States)

    Zhou, Bin; Hu, Zhubin; Jiang, Yanrong; He, Xiao; Sun, Zhenrong; Sun, Haitao

    2018-05-01

    The intrinsic parameters of carbon nanotubes (CNTs) such as ionization potential (IP) and electron affinity (EA) are closely related to their unique properties and associated applications. In this work, we demonstrated the success of optimal tuning method based on range-separated (RS) density functionals for both accurate and efficient prediction of vertical IPs and electron affinities (EAs) of a series of armchair single-walled carbon nanotubes C20n H20 (n  =  2–6) compared to the high-level IP/EA equation-of-motion coupled-cluster method with single and double substitutions (IP/EA-EOM-CCSD). Notably, the resulting frontier orbital energies (–ε HOMO and –ε LUMO) from the tuning method exhibit an excellent approximation to the corresponding IPs and EAs, that significantly outperform other conventional density functionals. In addition, it is suggested that the RS density functionals that possess both a fixed amount of exact exchange in the short-range and a correct long-range asymptotic behavior are suitable for calculating electronic structures of finite-sized CNTs. Next the performance of density functionals for description of various molecular properties such as chemical potential, hardness and electrophilicity are assessed as a function of tube length. Thanks to the efficiency and accuracy of this tuning method, the related behaviors of much longer armchair single-walled CNTs until C200H20 were studied. Lastly, the present work is proved to provide an efficient theoretical tool for future materials design and reliable characterization of other interesting properties of CNT-based systems.

  4. Application of a renormalization-group treatment to the statistical associating fluid theory for potentials of variable range (SAFT-VR).

    Science.gov (United States)

    Forte, Esther; Llovell, Felix; Vega, Lourdes F; Trusler, J P Martin; Galindo, Amparo

    2011-04-21

    An accurate prediction of phase behavior at conditions far and close to criticality cannot be accomplished by mean-field based theories that do not incorporate long-range density fluctuations. A treatment based on renormalization-group (RG) theory as developed by White and co-workers has proven to be very successful in improving the predictions of the critical region with different equations of state. The basis of the method is an iterative procedure to account for contributions to the free energy of density fluctuations of increasing wavelengths. The RG method has been combined with a number of versions of the statistical associating fluid theory (SAFT), by implementing White's earliest ideas with the improvements of Prausnitz and co-workers. Typically, this treatment involves two adjustable parameters: a cutoff wavelength L for density fluctuations and an average gradient of the wavelet function Φ. In this work, the SAFT-VR (variable range) equation of state is extended with a similar crossover treatment which, however, follows closely the most recent improvements introduced by White. The interpretation of White's latter developments allows us to establish a straightforward method which enables Φ to be evaluated; only the cutoff wavelength L then needs to be adjusted. The approach used here begins with an initial free energy incorporating only contributions from short-wavelength fluctuations, which are treated locally. The contribution from long-wavelength fluctuations is incorporated through an iterative procedure based on attractive interactions which incorporate the structure of the fluid following the ideas of perturbation theories and using a mapping that allows integration of the radial distribution function. Good agreement close and far from the critical region is obtained using a unique fitted parameter L that can be easily related to the range of the potential. In this way the thermodynamic properties of a square-well (SW) fluid are given by the same

  5. Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory

    Science.gov (United States)

    Jia, Weile; Lin, Lin

    2017-10-01

    Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

  6. Assessing potential for community-based management of peccaries through common pool resource theory in the rural area of the Argentine Chaco.

    Science.gov (United States)

    Altrichter, Mariana

    2008-03-01

    Community-based management (CBM) has been recognized as an appropriate approach to conservation, assuming that local communities have higher stakes than the state in their natural resources and have better knowledge of local resources and, therefore, can manage them more efficiently. However, the implementation of CBM has not always been successful. The objective of this research was to assess the potential for the implementation of a governmental proposal for community-based management of peccaries (Tayassuidae) in the Impenetrable northern Argentine, through the examination of the reasons why arrangements to avoid overexploitation have not evolved in this region. I used the theory of common pool resources (CPRs) as a framework for this analysis. CPRs theory explains the conditions under which appropriators of a resource are likely to engage in devising and altering governing arrangements and the conditions under which such arrangements are likely to succeed. Fieldwork was conducted between June 2000 and August 2003 using a mixed methods approach. It was found that most of the condition of the resource and users identified by the CPR theory as associated with an increased likelihood of successful management of natural resources are absent or scarcely developed in the Impenetrable. Thus, the situation in the Impenetrable does not seem appropriate for the implementation of CBM of peccaries. It is first necessary to invest in training and development of local institutions' capacities and social capital. It is also important to increase the flow of relevant information, which will enable institutions to be effective, responsible, and accountable to the community. For the moment, a more appropriate approach will have to include a mixture of protectionism and comanagement of collared peccaries while the propitious conditions for a complete local management of the resource are developed.

  7. Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory.

    Science.gov (United States)

    Vikramaditya, Talapunur; Lin, Shiang-Tai

    2017-06-05

    Accurate determination of ionization potentials (IPs), electron affinities (EAs), fundamental gaps (FGs), and HOMO, LUMO energy levels of organic molecules play an important role in modeling and predicting the efficiencies of organic photovoltaics, OLEDs etc. In this work, we investigate the effects of Hartree Fock (HF) Exchange, correlation energy, and long range corrections in predicting IP and EA in Hybrid Functionals. We observe increase in percentage of HF exchange results in increase of IPs and decrease in EAs. Contrary to the general expectations inclusion of both HF exchange and correlation energy (from the second order perturbation theory MP2) leads to poor prediction. Range separated Hybrid Functionals are found to be more reliable among various DFT Functionals investigated. DFT Functionals predict accurate IPs whereas post HF methods predict accurate EAs. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  8. Dressed ion theory of size-asymmetric electrolytes: effective ionic charges and the decay length of screened Coulomb potential and pair correlations.

    Science.gov (United States)

    Forsberg, Björn; Ulander, Johan; Kjellander, Roland

    2005-02-08

    The effects of ionic size asymmetry on long-range electrostatic interactions in electrolyte solutions are investigated within the primitive model. Using the formalism of dressed ion theory we analyze correlation functions from Monte Carlo simulations and the hypernetted chain approximation for size asymmetric 1:1 electrolytes. We obtain decay lengths of the screened Coulomb potential, effective charges of ions, and effective permittivity of the solution. It is found that the variation of these quantities with the degree of size asymmetry depends in a quite intricate manner on the interplay between the electrostatic coupling and excluded volume effects. In most cases the magnitude of the effective charge of the small ion species is larger than that of the large species; the difference increases with increasing size asymmetry. The effective charges of both species are larger (in absolute value) than the bare ionic charge, except for high asymmetry where the effective charge of the large ions can become smaller than the bare charge.

  9. Extending the precision and efficiency of the all-electron full-potential linearized augmented plane-wave density-functional theory method

    International Nuclear Information System (INIS)

    Michalicek, Gregor

    2015-01-01

    Density functional theory (DFT) is the most widely-used first-principles theory for analyzing, describing and predicting the properties of solids based on the fundamental laws of quantum mechanics. The success of the theory is a consequence of powerful approximations to the unknown exchange and correlation energy of the interacting electrons and of sophisticated electronic structure methods that enable the computation of the density functional equations on a computer. A widely used electronic structure method is the full-potential linearized augmented plane-wave (FLAPW) method, that is considered to be one of the most precise methods of its kind and often referred to as a standard. Challenged by the demand of treating chemically and structurally increasingly more complex solids, in this thesis this method is revisited and extended along two different directions: (i) precision and (ii) efficiency. In the full-potential linearized augmented plane-wave method the space of a solid is partitioned into nearly touching spheres, centered at each atom, and the remaining interstitial region between the spheres. The Kohn-Sham orbitals, which are used to construct the electron density, the essential quantity in DFT, are expanded into a linearized augmented plane-wave basis, which consists of plane waves in the interstitial region and angular momentum dependent radial functions in the spheres. In this thesis it is shown that for certain types of materials, e.g., materials with very broad electron bands or large band gaps, or materials that allow the usage of large space-filling spheres, the variational freedom of the basis in the spheres has to be extended in order to represent the Kohn-Sham orbitals with high precision over a large energy spread. Two kinds of additional radial functions confined to the spheres, so-called local orbitals, are evaluated and found to successfully eliminate this error. A new efficient basis set is developed, named linearized augmented lattice

  10. An analysis of natural gas exploration potential in the Qiongdongnan Basin by use of the theory of “joint control of source rocks and geothermal heat”

    Directory of Open Access Journals (Sweden)

    Zhang Gongcheng

    2014-10-01

    Full Text Available The Oligocene Yacheng Fm contains the most important source rocks that have been confirmed by exploratory wells in the Qiongdongnan Basin. The efficiency of these source rocks is the key to the breakthrough in natural gas exploration in the study area. This paper analyzes the hydrocarbon potential of each sag in this basin from the perspective of control of both source rocks and geothermal heat. Two types of source rocks occur in the Yacheng Fm, namely mudstone of transitional facies and mudstone of neritic facies. Both of them are dominated by a kerogen of type-III, followed by type-II. Their organic matter abundances are controlled by the amount of continental clastic input. The mudstone of transitional facies is commonly higher in organic matter abundance, while that of neritic facies is lower. The coal-measure source rocks of transitional facies were mainly formed in such environments as delta plains, coastal plains and barrier tidal flat-marshes. Due to the control of Cenozoic lithosphere extension and influence of neotectonism, the geothermal gradient, terrestrial heat flow value (HFV and level of thermal evolution are generally high in deep water. The hot setting not only determines the predominance of gas generation in the deep-water sags, but can promote the shallow-buried source rocks in shallow water into oil window to generate oil. In addition to promoting the hydrocarbon generation of source rocks, the high geothermal and high heat flow value can also speed up the cracking of residual hydrocarbons, thus enhancing hydrocarbon generation efficiency and capacity. According to the theory of joint control of source quality and geothermal heat on hydrocarbon generation, we comprehensively evaluate and rank the exploration potentials of major sags in the Qiongdongnan Basin. These sags are divided into 3 types, of which type-I sags including Yanan, Lingshui, Baodao, Ledong and Huaguang are the highest in hydrocarbon exploration potential.

  11. Warden’s Five-Ring System Theory: Legitimate Wartime Military Targeting or an Increased Potential to Violate the Law and Norms of Expected Behavior?

    Science.gov (United States)

    2000-04-01

    the five-ring system theory that dramatically improves the warfighters ability to systematically identify wartime targets. However, for all of its...acclaim, little has been written about Warden’s five-ring system theory . Even less has been written about the legal and moral implications of using Warden’s theory to identify wartime targets.

  12. Scattering theory

    International Nuclear Information System (INIS)

    Sitenko, A.

    1991-01-01

    This book emerged out of graduate lectures given by the author at the University of Kiev and is intended as a graduate text. The fundamentals of non-relativistic quantum scattering theory are covered, including some topics, such as the phase-function formalism, separable potentials, and inverse scattering, which are not always coverded in textbooks on scattering theory. Criticisms of the text are minor, but the reviewer feels an inadequate index is provided and the citing of references in the Russian language is a hindrance in a graduate text

  13. Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection.

    Science.gov (United States)

    Gozem, Samer; Melaccio, Federico; Valentini, Alessio; Filatov, Michael; Huix-Rotllant, Miquel; Ferré, Nicolas; Frutos, Luis Manuel; Angeli, Celestino; Krylov, Anna I; Granovsky, Alexander A; Lindh, Roland; Olivucci, Massimo

    2014-08-12

    We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical intersection (CI) of a reduced retinal model, the penta-2,4-dieniminium cation (PSB3). Whereas the performance of the equation-of-motion coupled-cluster, density functional theory, and multireference methods had been tested along the excited- and ground-state paths of PSB3 in our earlier work, the ability of these methods to correctly describe the potential energy surface shape along a CI branching plane has not yet been investigated. This is the focus of the present contribution. We find, in agreement with earlier studies by others, that standard time-dependent DFT (TDDFT) does not yield the correct two-dimensional (i.e., conical) crossing along the branching plane but rather a one-dimensional (i.e., linear) crossing along the same plane. The same type of behavior is found for SS-CASPT2(IPEA=0), SS-CASPT2(IPEA=0.25), spin-projected SF-TDDFT, EOM-SF-CCSD, and, finally, for the reference MRCISD+Q method. In contrast, we found that MRCISD, CASSCF, MS-CASPT2(IPEA=0), MS-CASPT2(IPEA=0.25), XMCQDPT2, QD-NEVPT2, non-spin-projected SF-TDDFT, and SI-SA-REKS yield the expected conical crossing. To assess the effect of the different crossing topologies (i.e., linear or conical) on the PSB3 photoisomerization efficiency, we discuss the results of 100 semiclassical trajectories computed by CASSCF and SS-CASPT2(IPEA=0.25) for a PSB3 derivative. We show that for the same initial conditions, the two methods yield similar dynamics leading to isomerization quantum yields that differ by only a few percent.

  14. Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

    Science.gov (United States)

    Rai, Prashant; Sargsyan, Khachik; Najm, Habib; Hermes, Matthew R.; Hirata, So

    2017-09-01

    A new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrational zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss-Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm-1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.

  15. Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

    International Nuclear Information System (INIS)

    Rai, Prashant; Sargsyan, Khachik; Najm, Habib; Hermes, Matthew R.; Hirata, So

    2017-01-01

    Here, a new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrational zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss–Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm -1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.

  16. Cancer: Towards a general theory of the target: All successful cancer therapies, actual or potential, are reducible to either (or both) of two fundamental strategies.

    Science.gov (United States)

    Vincent, Mark D

    2017-09-01

    General theories (GT) are reductionist explications of apparently independent facts. Here, in reviewing the literature, I develop a GT to simplify the cluttered landscape of cancer therapy targets by revealing they cluster parsimoniously according to only a few underlying principles. The first principle is that targets can be only exploited by either or both of two fundamentally different approaches: causality-inhibition, and 'acausal' recognition of some marker or signature. Nonetheless, each approach must achieve both of two separate goals, efficacy (reduction in cancer burden) and selectivity (sparing of normal cells); if the mechanisms are known, this provides a definition of rational treatment. The second principle is target fragmentation, whereby the target may perform up to three categoric functions (cytoreduction, modulation, cytoprotection), potentially mediated by physically different target molecules, even on different cell types, or circulating freely. This GT remains incomplete until the minimal requirements for cure, or alternatively, proof that cure is impossible, become predictable. © 2017 The Authors. BioEssays Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  17. New Insight into the Local Structure of Hydrous Ferric Arsenate Using Full-Potential Multiple Scattering Analysis, Density Functional Theory Calculations, and Vibrational Spectroscopy.

    Science.gov (United States)

    Wang, Shaofeng; Ma, Xu; Zhang, Guoqing; Jia, Yongfeng; Hatada, Keisuke

    2016-11-15

    Hydrous ferric arsenate (HFA) is an important arsenic-bearing precipitate in the mining-impacted environment and hydrometallurgical tailings. However, there is no agreement on its local atomic structure. The local structure of HFA was reprobed by employing a full-potential multiple scattering (FPMS) analysis, density functional theory (DFT) calculations, and vibrational spectroscopy. The FPMS simulations indicated that the coordination number of the As-Fe, Fe-As, or both in HFA was approximately two. The DFT calculations constructed a structure of HFA with the formula of Fe(HAsO 4 ) x (H 2 AsO 4 ) 1-x (OH) y ·zH 2 O. The presence of protonated arsenate in HFA was also evidenced by vibrational spectroscopy. The As and Fe K-edge X-ray absorption near-edge structure spectra of HFA were accurately reproduced by FPMS simulations using the chain structure, which was also a reasonable model for extended X-Ray absorption fine structure fitting. The FPMS refinements indicated that the interatomic Fe-Fe distance was approximately 5.2 Å, consistent with that obtained by Mikutta et al. (Environ. Sci. Technol. 2013, 47 (7), 3122-3131) using wavelet analysis. All of the results suggested that HFA was more likely to occur as a chain with AsO 4 tetrahedra and FeO 6 octahedra connecting alternately in an isolated bidentate-type fashion. This finding is of significance for understanding the fate of arsenic and the formation of ferric arsenate minerals in an acidic environment.

  18. Historicizing affordance theory

    DEFF Research Database (Denmark)

    Pedersen, Sofie; Bang, Jytte Susanne

    2017-01-01

    The aim of this article is to discuss how mutually enriching points from both affordance theory and cultural-historical activity theory can promote theoretical ideas which may prove useful as analytical tools for the study of human life and human development. There are two issues that need...... to be overcome in order to explore the potentials of James Gibson’s affordance theory: it does not sufficiently theorize (a) development and (b) society. We claim that Gibson’s affordance theory still needs to be brought beyond “the axiom of immediacy.” Ambivalences in Gibson’s affordance theory...... societal character of affordance theory....

  19. Numerical determination of quark potential, glueball masses, and phase structure in the N=1 supersymmetric Yang-Mills theory; Numerische Bestimmung von Quarkpotential, Glueball-Massen und Phasenstruktur in der N=1 supersymmetrischen Yang-Mills-Theorie

    Energy Technology Data Exchange (ETDEWEB)

    Sandbrink, Dirk

    2015-01-26

    One of the most promising candidates to describe the physics beyond the standard model is the so-called supersymmetry. This work was created in the context of the DESY-Muenster-Collaboration, which studies in particular the N=1 supersymmetric Yang-Mills theory (SYM). SYM is a comparatively simple theory, which is therefore well-suited to study the expected properties of a supersymmetric theory with the help of Monte Carlo simulations on the lattice. This thesis is focused on the numerical determination of the quarkpotential, the glueball masses and the phase structur of the N=1 supersymmetric Yang-Mills theory. The quarkpotential is used to calculate the Sommer scale, which in turn is needed to convert the dimensionless lattice spacing into physical units. Glueballs are hypothetical particles built out of gluons, their masses are relatively hard to determine in lattice simulations due to their pure gluonic nature. For this reason, various methods are studied to reduce the uncertainties of the mass determination. The focus lies on smearing methods and their use in variational smearing as well as on the use of different glueball operators. Lastly, a first look is taken at the phase diagram of the model at finite temperature. Various simulations have been performed at finite temperature in parallel to those performed at temperature zero to analyse the behaviour of the Polyakov loop and the gluino condensate in greater detail.

  20. Practical theories

    DEFF Research Database (Denmark)

    Jensen, Klaus Bruhn

    2016-01-01

    This article revisits the place of normative and other practical issues in the wider conceptual architecture of communication theory, building on the tradition of philosophical pragmatism. The article first characterizes everyday concepts of communication as the accumulated outcome of natural...... evolution and history: practical resources for human existence and social coexistence. Such practical concepts have served as the point of departure for diverse theoretical conceptions of what communication is. The second part of the article highlights the past neglect and current potential of normative...... communication theories that ask, in addition, what communication ought to be, and what it could be, taking the relationship between communication and justice as a case in point. The final section returns to empirical conceptualizations of different institutions, practices and discourses of communication...

  1. Geophysical Field Theory

    International Nuclear Information System (INIS)

    Eloranta, E.

    2003-11-01

    The geophysical field theory includes the basic principles of electromagnetism, continuum mechanics, and potential theory upon which the computational modelling of geophysical phenomena is based on. Vector analysis is the main mathematical tool in the field analyses. Electrostatics, stationary electric current, magnetostatics, and electrodynamics form a central part of electromagnetism in geophysical field theory. Potential theory concerns especially gravity, but also electrostatics and magnetostatics. Solid state mechanics and fluid mechanics are central parts in continuum mechanics. Also the theories of elastic waves and rock mechanics belong to geophysical solid state mechanics. The theories of geohydrology and mass transport form one central field theory in geophysical fluid mechanics. Also heat transfer is included in continuum mechanics. (orig.)

  2. Determinants of IT-Related Innovation Acceptance and Use Behavior: Theoretical Integration of Unified Theory of Acceptance and Use of Technology and Entrepreneurial Potential Model

    Directory of Open Access Journals (Sweden)

    Sedigheh Moghavvemi

    2014-03-01

    Full Text Available Purpose – a great number of models investigate individual intention towards adopting and using information technology. However, the complex link between intention and behavior suggests that it may require more scrutiny (intention behavior gap. The link between the intention and behavior is most likely influenced by a number of factors, some controllable, others uncontrollable; therefore, external factors are likely to play a significant role. However, IS literature on the subject is extremely lacking. One of the popular theories in this context is the UTAUT model, which has certain limitations, especially when it concerns intention behavior gaps. Research on the entrepreneurship context identified precipitating events as a promising candidate to overcome such limitations. To address the gap in the UTAUT and improve the model, it is reviewed and empirically compared to the Entrepreneurial Potential Model (EPM in order to allow us to develop a new model that integrates elements from the two models in order to capture the different factors of IT adoption behavior.Methodology – a longitudinal survey approach is appropriate for this study, since this research design allows the researcher to test the overall fit of the integrative TADU model. The longitudinal study is appropriate to test the relationship between intention and use behavior and the effect of precipitating events on the time that intention is formed and behavior is performed. This is an ongoing research, and at this stage, the authors are mainly developing a theoretical argument and methodology that is currently in the process of being tested.Results – the new model mitigates the limitations arising from the UTAUT, particularly its predictive ability, and it also reduces the ‘distal nature’ between intention and use behavior.Study limitation – the paper represents work in progress and may some researcher criticize it in term of the predicted results.Practical significance

  3. Nuclear structure theory

    CERN Document Server

    Irvine, J M

    1972-01-01

    Nuclear Structure Theory provides a guide to nuclear structure theory. The book is comprised of 23 chapters that are organized into four parts; each part covers an aspect of nuclear structure theory. In the first part, the text discusses the experimentally observed phenomena, which nuclear structure theories need to look into and detail the information that supports those theories. The second part of the book deals with the phenomenological nucleon-nucleon potentials derived from phase shift analysis of nucleon-nucleon scattering. Part III talks about the phenomenological parameters used to de

  4. The Principal's Theory of Mind

    DEFF Research Database (Denmark)

    Foss, Nicolai Juul; Stea, Diego

    Agency theory is one of the most important foundational theories in management research, but it rests on tenuous cognitive assumptions. We combine classical agency theory with a realistic theory of the intrinsically imperfect human potential for interpersonal sensemaking. This allows us...

  5. Waltz's Theory of Theory

    DEFF Research Database (Denmark)

    Wæver, Ole

    2009-01-01

    -empiricism and anti-positivism of his position. Followers and critics alike have treated Waltzian neorealism as if it was at bottom a formal proposition about cause-effect relations. The extreme case of Waltz being so victorious in the discipline, and yet being consistently mis-interpreted on the question of theory......, shows the power of a dominant philosophy of science in US IR, and thus the challenge facing any ambitious theorising. The article suggests a possible movement of fronts away from the ‘fourth debate' between rationalism and reflectivism towards one of theory against empiricism. To help this new agenda...

  6. On the classical theory of ordinary linear differential equations of the second order and the Schroedinger equation for power law potentials

    International Nuclear Information System (INIS)

    Lima, M.L.; Mignaco, J.A.

    1983-01-01

    The power law potentials in the Schroedinger equation solved recently are shown to come from the classical treatment of the singularities of a linear, second order differential equation. This allows to enlarge the class of solvable power law potentials. (Author) [pt

  7. Use of two-potential theory in electron-molecule scattering: Application to wide-angle e-H2 scattering at 40 eV

    International Nuclear Information System (INIS)

    Ritchie, B.

    1984-01-01

    A Green's-function approach is used to solve the Schroedinger equation in an effective potential (V 0 ), which is the sum of independent-atom static potentials. The equation for the Green's function is conveniently solved in momentum space (MS), where the MS ''potentials'' (Fourier transforms of the atom-centered potentials) have translational symmetry. The Green's function is then used to construct the solution to the Schroedinger equation for scattering in the potential V-V 0 (where V is the e-molecule static potential plus a local exchange potential) relative to scattering in V 0 . This solution is found in coordinate space using single-center expansions about the internuclear midpoint. These are more rapidly convergent for V-V 0 than for V or V 0 alone. The sum of the amplitudes for scattering in V 0 and in V-V 0 relative to V 0 then represents the amplitude for scattering from the molecule. This method is intended to combine the dynamical methods best suited for each type of potential (multicenter for V 0 and single center for V-V 0 ). It also exposes the shortcomings of the use of V 0 alone

  8. Generalized Born-Oppenheimer treatment of Jahn-Teller systems in Hilbert spaces of arbitrary dimension: theory and application to a three-state model potential.

    Science.gov (United States)

    Varandas, A J C; Sarkar, B

    2011-05-14

    Generalized Born-Oppenheimer equations including the geometrical phase effect are derived for three- and four-fold electronic manifolds in Jahn-Teller systems near the degeneracy seam. The method is readily extendable to N-fold systems of arbitrary dimension. An application is reported for a model threefold system, and the results are compared with Born-Oppenheimer (geometrical phase ignored), extended Born-Oppenheimer, and coupled three-state calculations. The theory shows unprecedented simplicity while depicting all features of more elaborated ones.

  9. Potential for accidents in a nuclear power plant: probabilistic risk assessment, applied statistical decision theory, and implications of such considerations to mathematics education

    International Nuclear Information System (INIS)

    Dios, R.A.

    1984-01-01

    This dissertation focuses upon the field of probabilistic risk assessment and its development. It investigates the development of probabilistic risk assessment in nuclear engineering. To provide background for its development, the related areas of population dynamics (demography), epidemiology and actuarial science are studied by presenting information upon how risk has been viewed in these areas over the years. A second major problem involves presenting an overview of the mathematical models related to risk analysis to mathematics educators and making recommendations for presenting this theory in classes of probability and statistics for mathematics and engineering majors at the undergraduate and graduate levels

  10. Inflation from Asymptotically Safe Theories

    DEFF Research Database (Denmark)

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

    2015-01-01

    for inflation. In the minimal coupling case the theory requires large non-perturbative quantum corrections to the quantum potential for the theory to agree with data, while in the non- minimal coupling case the perturbative regime in the couplings of the theory is preferred. Requiring the theory to reproduce...... the observed amplitude of density perturbations constrain the geometric data of the theory such as the number of colors and flavors for generic values of the non-minimal coupling....

  11. Ring Theory

    CERN Document Server

    Jara, Pascual; Torrecillas, Blas

    1988-01-01

    The papers in this proceedings volume are selected research papers in different areas of ring theory, including graded rings, differential operator rings, K-theory of noetherian rings, torsion theory, regular rings, cohomology of algebras, local cohomology of noncommutative rings. The book will be important for mathematicians active in research in ring theory.

  12. Game theory

    DEFF Research Database (Denmark)

    Hendricks, Vincent F.

    Game Theory is a collection of short interviews based on 5 questions presented to some of the most influential and prominent scholars in game theory. We hear their views on game theory, its aim, scope, use, the future direction of game theory and how their work fits in these respects....

  13. Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements

    Science.gov (United States)

    Sen, Sangita; Shee, Avijit; Mukherjee, Debashis

    2018-02-01

    The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two

  14. Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements.

    Science.gov (United States)

    Sen, Sangita; Shee, Avijit; Mukherjee, Debashis

    2018-02-07

    The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two

  15. String theory

    International Nuclear Information System (INIS)

    Chan Hongmo.

    1987-10-01

    The paper traces the development of the String Theory, and was presented at Professor Sir Rudolf Peierls' 80sup(th) Birthday Symposium. The String theory is discussed with respect to the interaction of strings, the inclusion of both gauge theory and gravitation, inconsistencies in the theory, and the role of space-time. The physical principles underlying string theory are also outlined. (U.K.)

  16. Realistic non-local potentials from inverse scattering theory for the3S1−3D1nucleon-nucleon interaction

    Directory of Open Access Journals (Sweden)

    P.H.L. Groenenboom

    1978-03-01

    Full Text Available Rank-three and -four separable3S1−3D1potentials have been constructed which reproduce the experimental phase shifts and a realistic deuteron wave function. The off-shell behaviour has been investigated and triton binding energies were calculated.

  17. String theory or field theory?

    International Nuclear Information System (INIS)

    Marshakov, A.V.

    2002-01-01

    The status of string theory is reviewed, and major recent developments - especially those in going beyond perturbation theory in the string theory and quantum field theory frameworks - are analyzed. This analysis helps better understand the role and place of experimental phenomena, it is emphasized that there are some insurmountable problems inherent in it - notably the impossibility to formulate the quantum theory of gravity on its basis - which prevent it from being a fundamental physical theory of the world of microscopic distances. It is this task, the creation of such a theory, which string theory, currently far from completion, is expected to solve. In spite of its somewhat vague current form, string theory has already led to a number of serious results and greatly contributed to progress in the understanding of quantum field theory. It is these developments, which are our concern in this review [ru

  18. Flow fields in the supersonic through-flow fan. Comparison of the solutions of the linear potential theory and the numerical solution of the Euler equations; Choonsoku tsukaryu fan nai no nagareba. Senkei potential rironkai to Euler hoteishiki no suchikai no hikaku

    Energy Technology Data Exchange (ETDEWEB)

    Yamasaki, N; Nanba, M; Tashiro, K [Kyushu University, Fukuoka (Japan). Faculty of Engineering

    1996-03-27

    Comparison study between solutions of a linear potential theory and numerical solution of Euler equations was made for flow in a supersonic through-flow fan. In numerical fluid dynamic technique, Euler equations are solved by finite difference method under the assumption of air and perfect gas fluid, and neglected viscosity and thermal conductivity of fluid. As a result, in a linear potential theory, expansion wave was regarded as equipotential discontinuous surface, while in Euler numerical solution, it was regarded as finite pressure gradient where a wave front fans out toward downstream. The latter reflection point of shock wave on a wing existed upstream as compared with the former reflection point. The shock wave angle was dominated by Euler equations, and different from the Mach line of a linear potential theory in both angle and discontinuous quantities in front and behind. Both calculated solutions well agreed with each other until the first reflection point of the Mach line, however, thereafter the difference between them increased toward downstream. 5 refs., 5 figs., 1 tab.

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

    Science.gov (United States)

    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.

  20. Order Theory in Environmental Sciences

    DEFF Research Database (Denmark)

    Sørensen, P. B.; Brüggemann, R.; Lerche, D. B.

    This is the proceeding from the fifth workshop in Order Theory in Environ-mental Science. In this workshop series the concept of Partial Order Theory is development in relation to application and the use is tested based on specific problems. The Partial Order Theory will have a potential use...

  1. Supergravity theories

    International Nuclear Information System (INIS)

    Uehara, S.

    1985-01-01

    Of all supergravity theories, the maximal, i.e., N = 8 in 4-dimension or N = 1 in 11-dimension, theory should perform the unification since it owns the highest degree of symmetry. As to the N = 1 in d = 11 theory, it has been investigated how to compactify to the d = 4 theories. From the phenomenological point of view, local SUSY GUTs, i.e., N = 1 SUSY GUTs with soft breaking terms, have been studied from various angles. The structures of extended supergravity theories are less understood than those of N = 1 supergravity theories, and matter couplings in N = 2 extended supergravity theories are under investigation. The harmonic superspace was recently proposed which may be useful to investigate the quantum effects of extended supersymmetry and supergravity theories. As to the so-called Kaluza-Klein supergravity, there is another possibility. (Mori, K.)

  2. Topos theory

    CERN Document Server

    Johnstone, PT

    2014-01-01

    Focusing on topos theory's integration of geometric and logical ideas into the foundations of mathematics and theoretical computer science, this volume explores internal category theory, topologies and sheaves, geometric morphisms, other subjects. 1977 edition.

  3. Order αGsub(μ) corrections to the parity-violating electron-quark potential in the Weinberg-Salam theory: parity-violations in one-electron atoms

    International Nuclear Information System (INIS)

    Lynn, B.W.

    We have calculated the order αGsub(μ) corrections to the order Gsub(μ) parity-violating (PV) electron-quark potential Hsub(PV)sup(e-q) at q 2 =0 in the standard SU(2)sub(L) x U(1) theory using a renormalization scheme which has Msub(W), Msub(Z) and Msub(H) (Higgs' mass) as input parameters. We then use SU(3) relations to write an effective PV electron-nucleon potential Hsub(PV)sup(e-N) in terms of the dimensionless parameters Csub(1P), Csub(1N) (nuclear spin independent) Csub(2P), Csub(2N) (nuclear spin dependent) and Csub(3P), Csub(3N) (electron anomalous magnetic moment dependent). For ssub(theta) 2 identical to 1-Msub(W) 2 /Msub(Z) 2 approx.= .23 and small Higgs' mass Msub(H) or approx.1 TeV. Csub(3P), and Csub(3N) are first induced at one loop and are small. We show that Csub(2P) and Csub(2N) suffer from large uncertainties due to the strong interactions which make the theoretical interpretation of experiments designed to measure these quantities less clear than was previously thought. The other parameters are relatively free from strong interaction uncertainties. We review the diseases of the old 1934 four-fermion theory and give an overview of the renormalization of the Weinberg-Salam theory. We discuss the possibility of high-precision experiments in one-electron atoms to measure these radiative corrections and remind the reader of a previously proposed experiment in hydrogen or deuterium which will measure Csub(1P) or Csub(1P)+Csub(1N) respectively. (author)

  4. Probability theory

    CERN Document Server

    Dorogovtsev, A Ya; Skorokhod, A V; Silvestrov, D S; Skorokhod, A V

    1997-01-01

    This book of problems is intended for students in pure and applied mathematics. There are problems in traditional areas of probability theory and problems in the theory of stochastic processes, which has wide applications in the theory of automatic control, queuing and reliability theories, and in many other modern science and engineering fields. Answers to most of the problems are given, and the book provides hints and solutions for more complicated problems.

  5. Gauge theories

    International Nuclear Information System (INIS)

    Lee, B.W.

    1976-01-01

    Some introductory remarks to Yang-Mills fields are given and the problem of the Coulomb gauge is considered. The perturbation expansion for quantized gauge theories is discussed and a survey of renormalization schemes is made. The role of Ward-Takahashi identities in gauge theories is discussed. The author then discusses the renormalization of pure gauge theories and theories with spontaneously broken symmetry. (B.R.H.)

  6. [Topics in field theory and string theory

    International Nuclear Information System (INIS)

    1990-01-01

    In the past year, I have continued to investigate the relations between conformal field theories and lattice statistical mechanical models, and in particular have been studying two dimensional models coupled to quantum gravity. I have continued as well to consider possible extension of these results to higher dimensions and potential applications in other contexts

  7. When is a theory a theory? A case example.

    Science.gov (United States)

    Alkin, Marvin C

    2017-08-01

    This discussion comments on the approximately 20years history of writings on the prescriptive theory called Empowerment Evaluation. To do so, involves examining how "Empowerment Evaluation Theory" has been defined at various points of time (particularly 1996 and now in 2015). Defining a theory is different from judging the success of a theory. This latter topic has been addressed elsewhere by Michael Scriven, Michael Patton, and Brad Cousins. I am initially guided by the work of Robin Miller (2010) who has written on the issue of how to judge the success of a theory. In doing so, she provided potential standards for judging the adequacy of theories. My task is not judging the adequacy or success of the Empowerment Evaluation prescriptive theory in practice, but determining how well the theory is delineated. That is, to what extent do the writings qualify as a prescriptive theory. Copyright © 2016 Elsevier Ltd. All rights reserved.

  8. Studies in quantum field theory

    International Nuclear Information System (INIS)

    Bender, C.M.; Mandula, J.E.; Shrauner, J.E.

    1982-01-01

    Washington University is currently conducting research in many areas of high energy theoretical and mathematical physics. These areas include: strong-coupling approximation; classical solutions of non-Abelian gauge theories; mean-field approximation in quantum field theory; path integral and coherent state representations in quantum field theory; lattice gauge calculations; the nature of perturbation theory in large orders; quark condensation in QCD; chiral symmetry breaking; the l/N expansion in quantum field theory; effective potential and action in quantum field theories, including QCD

  9. Vibrational Fingerprints of Low-Lying PtnP2n (n = 1–5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces

    KAUST Repository

    Jedidi, Abdesslem

    2015-11-13

    Vibrational fingerprints of small PtnP2n (n = 1–5) clusters were computed from their low-lying structures located from a global exploration of their DFT potential energy surfaces with the GSAM code. Five DFT methods were assessed from the CCSD(T) wavenumbers of PtP2 species and CCSD relative energies of Pt2P4 structures. The eight first PtnP2n isomers found are reported. The vibrational computations reveal (i) the absence of clear signatures made by overtone or combination bands due to very weak mechanical and electrical anharmonicities and (ii) some significant and recurrent vibrational fingerprints in correlation with the different PP bonding situations in the PtnP2n structures.

  10. Vibrational Fingerprints of Low-Lying PtnP2n (n = 1–5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces

    KAUST Repository

    Jedidi, Abdesslem; Li, Rui; Fornasiero, Paolo; Cavallo, Luigi; Carbonniere, Philippe

    2015-01-01

    Vibrational fingerprints of small PtnP2n (n = 1–5) clusters were computed from their low-lying structures located from a global exploration of their DFT potential energy surfaces with the GSAM code. Five DFT methods were assessed from the CCSD(T) wavenumbers of PtP2 species and CCSD relative energies of Pt2P4 structures. The eight first PtnP2n isomers found are reported. The vibrational computations reveal (i) the absence of clear signatures made by overtone or combination bands due to very weak mechanical and electrical anharmonicities and (ii) some significant and recurrent vibrational fingerprints in correlation with the different PP bonding situations in the PtnP2n structures.

  11. Supersymmetric gauge theories from string theory

    International Nuclear Information System (INIS)

    Metzger, St.

    2005-12-01

    This thesis presents various ways to construct four-dimensional quantum field theories from string theory. In a first part we study the generation of a supersymmetric Yang-Mills theory, coupled to an adjoint chiral superfield, from type IIB string theory on non-compact Calabi-Yau manifolds, with D-branes wrapping certain sub-cycles. Properties of the gauge theory are then mapped to the geometric structure of the Calabi-Yau space. Even if the Calabi-Yau geometry is too complicated to evaluate the geometric integrals explicitly, one can then always use matrix model perturbation theory to calculate the effective superpotential. The second part of this work covers the generation of four-dimensional super-symmetric gauge theories, carrying several important characteristic features of the standard model, from compactifications of eleven-dimensional supergravity on G 2 -manifolds. If the latter contain conical singularities, chiral fermions are present in the four-dimensional gauge theory, which potentially lead to anomalies. We show that, locally at each singularity, these anomalies are cancelled by the non-invariance of the classical action through a mechanism called 'anomaly inflow'. Unfortunately, no explicit metric of a compact G 2 -manifold is known. Here we construct families of metrics on compact weak G 2 -manifolds, which contain two conical singularities. Weak G 2 -manifolds have properties that are similar to the ones of proper G 2 -manifolds, and hence the explicit examples might be useful to better understand the generic situation. Finally, we reconsider the relation between eleven-dimensional supergravity and the E 8 x E 8 -heterotic string. This is done by carefully studying the anomalies that appear if the supergravity theory is formulated on a ten-manifold times the interval. Again we find that the anomalies cancel locally at the boundaries of the interval through anomaly inflow, provided one suitably modifies the classical action. (author)

  12. Grounded theory.

    Science.gov (United States)

    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.

  13. Number theory via Representation theory

    Indian Academy of Sciences (India)

    2014-11-09

    Number theory via Representation theory. Eknath Ghate. November 9, 2014. Eightieth Annual Meeting, Chennai. Indian Academy of Sciences1. 1. This is a non-technical 20 minute talk intended for a general Academy audience.

  14. Superstring theory

    International Nuclear Information System (INIS)

    Schwarz, J.H.

    1985-01-01

    Dual string theories, initially developed as phenomenological models of hadrons, now appear more promising as candidates for a unified theory of fundamental interactions. Type I superstring theory (SST I), is a ten-dimensional theory of interacting open and closed strings, with one supersymmetry, that is free from ghosts and tachyons. It requires that an SO(eta) or Sp(2eta) gauge group be used. A light-cone-gauge string action with space-time supersymmetry automatically incorporates the superstring restrictions and leads to the discovery of type II superstring theory (SST II). SST II is an interacting theory of closed strings only, with two D=10 supersymmetries, that is also free from ghosts and tachyons. By taking six of the spatial dimensions to form a compact space, it becomes possible to reconcile the models with our four-dimensional perception of spacetime and to define low-energy limits in which SST I reduces to N=4, D=4 super Yang-Mills theory and SST II reduces to N=8, D=4 supergravity theory. The superstring theories can be described by a light-cone-gauge action principle based on fields that are functionals of string coordinates. With this formalism any physical quantity should be calculable. There is some evidence that, unlike any conventional field theory, the superstring theories provide perturbatively renormalizable (SST I) or finite (SST II) unifications of gravity with other interactions

  15. String theory or field theory?

    International Nuclear Information System (INIS)

    Marshakov, Andrei V

    2002-01-01

    The status of string theory is reviewed, and major recent developments - especially those in going beyond perturbation theory in the string theory and quantum field theory frameworks - are analyzed. This analysis helps better understand the role and place of string theory in the modern picture of the physical world. Even though quantum field theory describes a wide range of experimental phenomena, it is emphasized that there are some insurmountable problems inherent in it - notably the impossibility to formulate the quantum theory of gravity on its basis - which prevent it from being a fundamental physical theory of the world of microscopic distances. It is this task, the creation of such a theory, which string theory, currently far from completion, is expected to solve. In spite of its somewhat vague current form, string theory has already led to a number of serious results and greatly contributed to progress in the understanding of quantum field theory. It is these developments which are our concern in this review. (reviews of topical problems)

  16. Dependence theory via game theory

    NARCIS (Netherlands)

    Grossi, D.; Turrini, P.

    2011-01-01

    In the multi-agent systems community, dependence theory and game theory are often presented as two alternative perspectives on the analysis of social interaction. Up till now no research has been done relating these two approaches. The unification presented provides dependence theory with the sort

  17. Investigating the dynamic nature of the ABC transporters: ABCB1 and MsbA as examples for the potential synergies of MD theory and EPR applications.

    Science.gov (United States)

    Stockner, Thomas; Mullen, Anna; MacMillan, Fraser

    2015-10-01

    ABC transporters are primary active transporters found in all kingdoms of life. Human multidrug resistance transporter ABCB1, or P-glycoprotein, has an extremely broad substrate spectrum and confers resistance against chemotherapy drug treatment in cancer cells. The bacterial ABC transporter MsbA is a lipid A flippase and a homolog to the human ABCB1 transporter, with which it partially shares its substrate spectrum. Crystal structures of MsbA and ABCB1 have been solved in multiple conformations, providing a glimpse into the possible conformational changes the transporter could be going through during the transport cycle. Crystal structures are inherently static, while a dynamic picture of the transporter in motion is needed for a complete understanding of transporter function. Molecular dynamics (MD) simulations and electron paramagnetic resonance (EPR) spectroscopy can provide structural information on ABC transporters, but the strength of these two methods lies in the potential to characterise the dynamic regime of these transporters. Information from the two methods is quite complementary. MD simulations provide an all atom dynamic picture of the time evolution of the molecular system, though with a narrow time window. EPR spectroscopy can probe structural, environmental and dynamic properties of the transporter in several time regimes, but only through the attachment sites of an exogenous spin label. In this review the synergistic effects that can be achieved by combining the two methods are highlighted, and a brief methodological background is also presented. © 2015 Authors; published by Portland Press Limited.

  18. Differential effects of face-realism and emotion on event-related brain potentials and their implications for the uncanny valley theory

    Science.gov (United States)

    Schindler, Sebastian; Zell, Eduard; Botsch, Mario; Kissler, Johanna

    2017-03-01

    Cartoon characters are omnipresent in popular media. While few studies have scientifically investigated their processing, in computer graphics, efforts are made to increase realism. Yet, close approximations of reality have been suggested to evoke sometimes a feeling of eeriness, the “uncanny valley” effect. Here, we used high-density electroencephalography to investigate brain responses to professionally stylized happy, angry, and neutral character faces. We employed six face-stylization levels varying from abstract to realistic and investigated the N170, early posterior negativity (EPN), and late positive potential (LPP) event-related components. The face-specific N170 showed a u-shaped modulation, with stronger reactions towards both most abstract and most realistic compared to medium-stylized faces. For abstract faces, N170 was generated more occipitally than for real faces, implying stronger reliance on structural processing. Although emotional faces elicited highest amplitudes on both N170 and EPN, on the N170 realism and expression interacted. Finally, LPP increased linearly with face realism, reflecting activity increase in visual and parietal cortex for more realistic faces. Results reveal differential effects of face stylization on distinct face processing stages and suggest a perceptual basis to the uncanny valley hypothesis. They are discussed in relation to face perception, media design, and computer graphics.

  19. On the use of information theory for the analysis of synchronous nociceptive withdrawal reflexes and somatosensory evoked potentials elicited by graded electrical stimulation.

    Science.gov (United States)

    Arguissain, Federico G; Biurrun Manresa, José A; Mørch, Carsten D; Andersen, Ole K

    2015-01-30

    To date, few studies have combined the simultaneous acquisition of nociceptive withdrawal reflexes (NWR) and somatosensory evoked potentials (SEPs). In fact, it is unknown whether the combination of these two signals acquired simultaneously could provide additional information on somatosensory processing at spinal and supraspinal level compared to individual NWR and SEP signals. By using the concept of mutual information (MI), it is possible to quantify the relation between electrical stimuli and simultaneous elicited electrophysiological responses in humans based on the estimated stimulus-response signal probability distributions. All selected features from NWR and SEPs were informative in regard to the stimulus when considered individually. Specifically, the information carried by NWR features was significantly higher than the information contained in the SEP features (pinformation carried by the combination of features showed an overall redundancy compared to the sum of the individual contributions. Comparison with existing methods MI can be used to quantify the information that single-trial NWR and SEP features convey, as well as the information carried jointly by NWR and SEPs. This is a model-free approach that considers linear and non-linear correlations at any order and is not constrained by parametric assumptions. The current study introduces a novel approach that allows the quantification of the individual and joint information content of single-trial NWR and SEP features. This methodology could be used to decode and interpret spinal and supraspinal interaction in studies modulating the responsiveness of the nociceptive system. Copyright © 2014 Elsevier B.V. All rights reserved.

  20. Differential effects of face-realism and emotion on event-related brain potentials and their implications for the uncanny valley theory.

    Science.gov (United States)

    Schindler, Sebastian; Zell, Eduard; Botsch, Mario; Kissler, Johanna

    2017-03-23

    Cartoon characters are omnipresent in popular media. While few studies have scientifically investigated their processing, in computer graphics, efforts are made to increase realism. Yet, close approximations of reality have been suggested to evoke sometimes a feeling of eeriness, the "uncanny valley" effect. Here, we used high-density electroencephalography to investigate brain responses to professionally stylized happy, angry, and neutral character faces. We employed six face-stylization levels varying from abstract to realistic and investigated the N170, early posterior negativity (EPN), and late positive potential (LPP) event-related components. The face-specific N170 showed a u-shaped modulation, with stronger reactions towards both most abstract and most realistic compared to medium-stylized faces. For abstract faces, N170 was generated more occipitally than for real faces, implying stronger reliance on structural processing. Although emotional faces elicited highest amplitudes on both N170 and EPN, on the N170 realism and expression interacted. Finally, LPP increased linearly with face realism, reflecting activity increase in visual and parietal cortex for more realistic faces. Results reveal differential effects of face stylization on distinct face processing stages and suggest a perceptual basis to the uncanny valley hypothesis. They are discussed in relation to face perception, media design, and computer graphics.

  1. Quantal density functional theory

    CERN Document Server

    Sahni, Viraht

    2016-01-01

    This book deals with quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The treated time-independent QDFT constitutes a special case. In the 2nd edition, the theory is extended to include the presence of external magnetostatic fields. The theory is a description of matter based on the ‘quantal Newtonian’ first and second laws which is in terms of “classical” fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representative of electron correlations due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, correlation-current-density, and correlation-magnetic effects. The book further describes Schrödinger theory from the new physical perspective of fields and quantal sources. It also describes traditional Hohenberg-Kohn-Sham DFT, and explains via QDFT the physics underlying the various energy functionals and functional derivatives o...

  2. Unified string theories

    International Nuclear Information System (INIS)

    Gross, D.J.

    1985-01-01

    String theories offer a way of realizing the potential of supersymmetry, Kaluza-Klein and much more. They represent a radical departure from ordinary quantum field theory, but in the direction of increased symmetry and structure. They are based on an enormous increase in the number of degrees of freedom, since in addition to fermionic coordinates and extra dimensions, the basic entities are extended one dimensional objects instead of points. Correspondingly the symmetry group is greatly enlarged, in a way that we are only beginning to comprehend. At the very least this extended symmetry contains the largest group of symmetries that can be contemplated within the framework of point field theories-those of ten-dimensional supergravity and super Yang-Mills theory. Types of string theories and the phenomenology to be expected from them are reviewed

  3. The logarithmic potential

    CERN Document Server

    Evans, Griffith Conrad

    1927-01-01

    This book studies fundamental properties of the logarithmic potential and their connections to the theory of Fourier series, to potential theory, and to function theory. The material centers around a study of Poisson's integral in two dimensions and of the corresponding Stieltjes integral. The results are then extended to the integrals in terms of Green's functions for general regions. There are some thirty exercises scattered throughout the text. These are designed in part to familiarize the reader with the concepts introduced, and in part to complement the theory. The reader should know some

  4. Finite temperature field theory

    CERN Document Server

    Das, Ashok

    1997-01-01

    This book discusses all three formalisms used in the study of finite temperature field theory, namely the imaginary time formalism, the closed time formalism and thermofield dynamics. Applications of the formalisms are worked out in detail. Gauge field theories and symmetry restoration at finite temperature are among the practical examples discussed in depth. The question of gauge dependence of the effective potential and the Nielsen identities are explained. The nonrestoration of some symmetries at high temperature (such as supersymmetry) and theories on nonsimply connected space-times are al

  5. Density Profiles, Energy, and Oscillation Strength of a Quantum Dot in Two Dimensions with a Harmonic Oscillator External Potential using an Orbital-free Energy Functional Based on Thomas–Fermi Theory

    Directory of Open Access Journals (Sweden)

    Suhufa Alfarisa

    2016-03-01

    Full Text Available This research aims i to determine the density profile and calculate the ground state energy of a quantum dot in two dimensions (2D with a harmonic oscillator potential using orbital-free density functional theory, and ii to understand the effect of the harmonic oscillator potential strength on the electron density profiles in the quantum dot. This study determines the total energy functional of the quantum dot that is a functional of the density that depends only on spatial variables. The total energy functional consists of three terms. The first term is the kinetic energy functional, which is the Thomas–Fermi approximation in this case. The second term is the external potential. The harmonic oscillator potential is used in this study. The last term is the electron–electron interactions described by the Coulomb interaction. The functional is formally solved to obtain the electron density as a function of spatial variables. This equation cannot be solved analytically, and thus a numerical method is used to determine the profile of the electron density. Using the electron density profiles, the ground state energy of the quantum dot in 2D can be calculated. The ground state energies obtained are 2.464, 22.26, 90.1957, 252.437, and 496.658 au for 2, 6, 12, 20, and 56 electrons, respectively. The highest electron density is localized close to the middle of the quantum dot. The density profiles decrease with the increasing distance, and the lowest density is at the edge of the quantum dot. Generally, increasing the harmonic oscillator potential strength reduces the density profiles around the center of the quantum dot.

  6. 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.

    Science.gov (United States)

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

    2011-12-15

    (+)-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 ΔE, 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. Copyright © 2011 Elsevier B.V. All rights reserved.

  7. On the Equality Assumption of Latent and Sensible Heat Energy Transfer Coefficients of the Bowen Ratio Theory for Evapotranspiration Estimations: Another Look at the Potential Causes of Inequalities

    Directory of Open Access Journals (Sweden)

    Suat Irmak

    2014-08-01

    Full Text Available Evapotranspiration (ET and sensible heat (H flux play a critical role in climate change; micrometeorology; atmospheric investigations; and related studies. They are two of the driving variables in climate impact(s and hydrologic balance dynamics. Therefore, their accurate estimate is important for more robust modeling of the aforementioned relationships. The Bowen ratio energy balance method of estimating ET and H diffusions depends on the assumption that the diffusivities of latent heat (KV and sensible heat (KH are always equal. This assumption is re-visited and analyzed for a subsurface drip-irrigated field in south central Nebraska. The inequality dynamics for subsurface drip-irrigated conditions have not been studied. Potential causes that lead KV to differ from KH and a rectification procedure for the errors introduced by the inequalities were investigated. Actual ET; H; and other surface energy flux parameters using an eddy covariance system and a Bowen Ratio Energy Balance System (located side by side on an hourly basis were measured continuously for two consecutive years for a non-stressed and subsurface drip-irrigated maize canopy. Most of the differences between KV and KH appeared towards the higher values of KV and KH. Although it was observed that KV was predominantly higher than KH; there were considerable data points showing the opposite. In general; daily KV ranges from about 0.1 m2∙s−1 to 1.6 m2∙s−1; and KH ranges from about 0.05 m2∙s−1 to 1.1 m2∙s−1. The higher values for KV and KH appear around March and April; and around September and October. The lower values appear around mid to late December and around late June to early July. Hourly estimates of KV range between approximately 0 m2∙s−1 to 1.8 m2∙s−1 and that of KH ranges approximately between 0 m2∙s−1 to 1.7 m2∙s−1. The inequalities between KV and KH varied diurnally as well as seasonally. The inequalities were greater during the non

  8. Model theory

    CERN Document Server

    Chang, CC

    2012-01-01

    Model theory deals with a branch of mathematical logic showing connections between a formal language and its interpretations or models. This is the first and most successful textbook in logical model theory. Extensively updated and corrected in 1990 to accommodate developments in model theoretic methods - including classification theory and nonstandard analysis - the third edition added entirely new sections, exercises, and references. Each chapter introduces an individual method and discusses specific applications. Basic methods of constructing models include constants, elementary chains, Sko

  9. Viability Theory

    CERN Document Server

    Aubin, Jean-Pierre; Saint-Pierre, Patrick

    2011-01-01

    Viability theory designs and develops mathematical and algorithmic methods for investigating the adaptation to viability constraints of evolutions governed by complex systems under uncertainty that are found in many domains involving living beings, from biological evolution to economics, from environmental sciences to financial markets, from control theory and robotics to cognitive sciences. It involves interdisciplinary investigations spanning fields that have traditionally developed in isolation. The purpose of this book is to present an initiation to applications of viability theory, explai

  10. Supersymmetric and supergravity theories

    International Nuclear Information System (INIS)

    Pernici, M.

    1986-01-01

    The author addressed problems in Kaluza-Klein supergravity, in supersymmetric theories and in string theories. They constructed the following supergravity theories in higher dimensions: the maximal gauged supergravities in five and seven dimensions, both related to the respective ungauged theory, though the latter cannot be obtained by putting the coupling constant of the gauged version to zero (gauge discontinuity); the ten-dimensional N = 2 non-chiral and the six-dimensional N = 4 supergravities, through trivial dimensional reduction of higher dimensional theories. They studied the Kaluza-Klein compactifications of the seven-dimensional supergravity theories and of the ten-dimensional, N = 2 non-chiral supergravity. They obtained the non-compact gaugings and the critical points of the potential of the maximal gauged supergravity in seven dimensions. They computed the non-abelian chiral anomaly in super Yang-Mills theories, using a variation of the Fujikawa method. The covariant action of the SU(2) spinning string is obtained together with its extension to non-linear sigma models. A covariant action for the free open spinning string field theory is constructed by analyzing the BRST transformations

  11. Galois Theory

    CERN Document Server

    Cox, David A

    2012-01-01

    Praise for the First Edition ". . .will certainly fascinate anyone interested in abstract algebra: a remarkable book!"—Monatshefte fur Mathematik Galois theory is one of the most established topics in mathematics, with historical roots that led to the development of many central concepts in modern algebra, including groups and fields. Covering classic applications of the theory, such as solvability by radicals, geometric constructions, and finite fields, Galois Theory, Second Edition delves into novel topics like Abel’s theory of Abelian equations, casus irreducibili, and the Galo

  12. Game theory.

    Science.gov (United States)

    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. Copyright © 2010 John Wiley & Sons, Ltd.

  13. Elastoplasticity theory

    CERN Document Server

    Hashiguchi, Koichi

    2009-01-01

    This book details the mathematics and continuum mechanics necessary as a foundation of elastoplasticity theory. It explains physical backgrounds with illustrations and provides descriptions of detailed derivation processes..

  14. Probing ionization potential, electron affinity and self-energy effect on the spectral shape and exciton binding energy of quantum liquid water with self-consistent many-body perturbation theory and the Bethe–Salpeter equation

    Science.gov (United States)

    Ziaei, Vafa; Bredow, Thomas

    2018-05-01

    An accurate theoretical prediction of ionization potential (IP) and electron affinity (EA) is key in understanding complex photochemical processes in aqueous environments. There have been numerous efforts in literature to accurately predict IP and EA of liquid water, however with often conflicting results depending on the level of theory and the underlying water structures. In a recent study based on hybrid-non-self-consistent many-body perturbation theory (MBPT) Gaiduk et al (2018 Nat. Commun. 9 247) predicted an IP of 10.2 eV and EA of 0.2 eV, resulting in an electronic band gap (i.e. electronic gap (IP-EA) as measured by photoelectron spectroscopy) of about 10 eV, redefining the widely cited experimental gap of 8.7 eV in literature. In the present work, we show that GW self-consistency and an implicit vertex correction in MBPT considerably affect recently reported EA values by Gaiduk et al (2018 Nat. Commun. 9 247) by about 1 eV. Furthermore, the choice of pseudo-potential is critical for an accurate determination of the absolute band positions. Consequently, the self-consistent GW approach with an implicit vertex correction based on projector augmented wave (PAW) method on top of quantum water structures predicts an IP of 10.2, an EA of 1.1, a fundamental gap of 9.1 eV and an exciton binding (Eb) energy of 0.9 eV for the first absorption band of liquid water via the Bethe–Salpeter equation (BSE). Only within such a self-consistent approach a simultanously accurate prediction of IP, EA, Eg, Eb is possible.

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

    Science.gov (United States)

    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. Perturbation theory

    International Nuclear Information System (INIS)

    Bartlett, R.; Kirtman, B.; Davidson, E.R.

    1978-01-01

    After noting some advantages of using perturbation theory some of the various types are related on a chart and described, including many-body nonlinear summations, quartic force-field fit for geometry, fourth-order correlation approximations, and a survey of some recent work. Alternative initial approximations in perturbation theory are also discussed. 25 references

  17. Need theory

    NARCIS (Netherlands)

    R. Veenhoven (Ruut)

    2014-01-01

    markdownabstract__Abstract__ Need theory of happiness is linked to affect theory, which holds that happiness is a reflection of how well we feel generally. In this view, we do not "calculate" happiness but rather "infer" it, the typical heuristic being "I feel good most of the time, hence

  18. Diffraction theory

    NARCIS (Netherlands)

    Bouwkamp, C.J.

    1954-01-01

    A critical review is presented of recent progress in classical diffraction theory. Both scalar and electromagnetic problems are discussed. The report may serve as an introduction to general diffraction theory although the main emphasis is on diffraction by plane obstacles. Various modifications of

  19. Conspiracy Theory

    DEFF Research Database (Denmark)

    Bjerg, Ole; Presskorn-Thygesen, Thomas

    2017-01-01

    The paper is a contribution to current debates about conspiracy theories within philosophy and cultural studies. Wittgenstein’s understanding of language is invoked to analyse the epistemological effects of designating particular questions and explanations as a ‘conspiracy theory......’. It is demonstrated how such a designation relegates these questions and explanations beyond the realm of meaningful discourse. In addition, Agamben’s concept of sovereignty is applied to explore the political effects of using the concept of conspiracy theory. The exceptional epistemological status assigned...... to alleged conspiracy theories within our prevalent paradigms of knowledge and truth is compared to the exceptional legal status assigned to individuals accused of terrorism under the War on Terror. The paper concludes by discussing the relation between conspiracy theory and ‘the paranoid style...

  20. Field theory

    CERN Multimedia

    1999-11-08

    In these lectures I will build up the concept of field theory using the language of Feynman diagrams. As a starting point, field theory in zero spacetime dimensions is used as a vehicle to develop all the necessary techniques: path integral, Feynman diagrams, Schwinger-Dyson equations, asymptotic series, effective action, renormalization etc. The theory is then extended to more dimensions, with emphasis on the combinatorial aspects of the diagrams rather than their particular mathematical structure. The concept of unitarity is used to, finally, arrive at the various Feynman rules in an actual, four-dimensional theory. The concept of gauge-invariance is developed, and the structure of a non-abelian gauge theory is discussed, again on the level of Feynman diagrams and Feynman rules.

  1. Uncertainty theory

    CERN Document Server

    Liu, Baoding

    2015-01-01

    When no samples are available to estimate a probability distribution, we have to invite some domain experts to evaluate the belief degree that each event will happen. Perhaps some people think that the belief degree should be modeled by subjective probability or fuzzy set theory. However, it is usually inappropriate because both of them may lead to counterintuitive results in this case. In order to rationally deal with belief degrees, uncertainty theory was founded in 2007 and subsequently studied by many researchers. Nowadays, uncertainty theory has become a branch of axiomatic mathematics for modeling belief degrees. This is an introductory textbook on uncertainty theory, uncertain programming, uncertain statistics, uncertain risk analysis, uncertain reliability analysis, uncertain set, uncertain logic, uncertain inference, uncertain process, uncertain calculus, and uncertain differential equation. This textbook also shows applications of uncertainty theory to scheduling, logistics, networks, data mining, c...

  2. Concept theory

    DEFF Research Database (Denmark)

    Hjørland, Birger

    2009-01-01

      Concept theory is an extremely broad, interdisciplinary and complex field of research related to many deep fields with very long historical traditions without much consensus. However, information science and knowledge organization cannot avoid relating to theories of concepts. Knowledge...... organizing systems (e.g. classification systems, thesauri and ontologies) should be understood as systems basically organizing concepts and their semantic relations. The same is the case with information retrieval systems. Different theories of concepts have different implications for how to construe......, evaluate and use such systems. Based on "a post-Kuhnian view" of paradigms this paper put forward arguments that the best understanding and classification of theories of concepts is to view and classify them in accordance with epistemological theories (empiricism, rationalism, historicism and pragmatism...

  3. Gauge field theory

    International Nuclear Information System (INIS)

    Aref'eva, I.Ya.; Slavnov, A.A.

    1981-01-01

    This lecture is devoted to the discussion of gauge field theory permitting from the single point of view to describe all the interactions of elementary particles. The authors used electrodynamics and the Einstein theory of gravity to search for a renormgroup fixing a form of Lagrangian. It is shown that the gauge invariance added with the requirement of the minimum number of arbitraries in Lagrangian fixes unambigously the form of the electromagnetic interaction. The generalization of this construction for more complicate charge spaces results in the Yang-Mills theory. The interaction form in this theory is fixed with the relativity principle in the charge space. A quantum scheme of the Yang-Mills fields through the explicit separation of true dynamic variables is suggested. A comfortable relativistically invariant diagram technique for the calculation of a producing potential for the Green functions is described. The Ward generalized identities have been obtained and a procedure of the elimination of ultraviolet and infrared divergencies has been accomplished. Within the framework of QCD (quantum-chromodynamic) the phenomenon of the asymptotic freedom being the most successful prediction of the gauge theory of strong interactions was described. Working methods with QCD outside the framework of the perturbation theory have been described from a coupling constant. QCD is represented as a single theory possessing both the asymptotical freedom and the freedom retaining quarks [ru

  4. Elasticity theory and applications

    CERN Document Server

    Saada, Adel S; Hartnett, James P; Hughes, William F

    2013-01-01

    Elasticity: Theory and Applications reviews the theory and applications of elasticity. The book is divided into three parts. The first part is concerned with the kinematics of continuous media; the second part focuses on the analysis of stress; and the third part considers the theory of elasticity and its applications to engineering problems. This book consists of 18 chapters; the first of which deals with the kinematics of continuous media. The basic definitions and the operations of matrix algebra are presented in the next chapter, followed by a discussion on the linear transformation of points. The study of finite and linear strains gradually introduces the reader to the tensor concept. Orthogonal curvilinear coordinates are examined in detail, along with the similarities between stress and strain. The chapters that follow cover torsion; the three-dimensional theory of linear elasticity and the requirements for the solution of elasticity problems; the method of potentials; and topics related to cylinders, ...

  5. Theory of threshold phenomena

    International Nuclear Information System (INIS)

    Hategan, Cornel

    2002-01-01

    Theory of Threshold Phenomena in Quantum Scattering is developed in terms of Reduced Scattering Matrix. Relationships of different types of threshold anomalies both to nuclear reaction mechanisms and to nuclear reaction models are established. Magnitude of threshold effect is related to spectroscopic factor of zero-energy neutron state. The Theory of Threshold Phenomena, based on Reduced Scattering Matrix, does establish relationships between different types of threshold effects and nuclear reaction mechanisms: the cusp and non-resonant potential scattering, s-wave threshold anomaly and compound nucleus resonant scattering, p-wave anomaly and quasi-resonant scattering. A threshold anomaly related to resonant or quasi resonant scattering is enhanced provided the neutron threshold state has large spectroscopic amplitude. The Theory contains, as limit cases, Cusp Theories and also results of different nuclear reactions models as Charge Exchange, Weak Coupling, Bohr and Hauser-Feshbach models. (author)

  6. Number theory

    CERN Document Server

    Andrews, George E

    1994-01-01

    Although mathematics majors are usually conversant with number theory by the time they have completed a course in abstract algebra, other undergraduates, especially those in education and the liberal arts, often need a more basic introduction to the topic.In this book the author solves the problem of maintaining the interest of students at both levels by offering a combinatorial approach to elementary number theory. In studying number theory from such a perspective, mathematics majors are spared repetition and provided with new insights, while other students benefit from the consequent simpl

  7. Risk theory

    CERN Document Server

    Schmidli, Hanspeter

    2017-01-01

    This book provides an overview of classical actuarial techniques, including material that is not readily accessible elsewhere such as the Ammeter risk model and the Markov-modulated risk model. Other topics covered include utility theory, credibility theory, claims reserving and ruin theory. The author treats both theoretical and practical aspects and also discusses links to Solvency II. Written by one of the leading experts in the field, these lecture notes serve as a valuable introduction to some of the most frequently used methods in non-life insurance. They will be of particular interest to graduate students, researchers and practitioners in insurance, finance and risk management.

  8. Mapping Theory

    DEFF Research Database (Denmark)

    Smith, Shelley

    This paper came about within the context of a 13-month research project, Focus Area 1 - Method and Theory, at the Center for Public Space Research at the Royal Academy of the Arts School of Architecture in Copenhagen, Denmark. This project has been funded by RealDania. The goals of the research...... project, Focus Area 1 - Method and Theory, which forms the framework for this working paper, are: * To provide a basis from which to discuss the concept of public space in a contemporary architectural and urban context - specifically relating to theory and method * To broaden the discussion of the concept...

  9. Plasticity theory

    CERN Document Server

    Lubliner, Jacob

    2008-01-01

    The aim of Plasticity Theory is to provide a comprehensive introduction to the contemporary state of knowledge in basic plasticity theory and to its applications. It treats several areas not commonly found between the covers of a single book: the physics of plasticity, constitutive theory, dynamic plasticity, large-deformation plasticity, and numerical methods, in addition to a representative survey of problems treated by classical methods, such as elastic-plastic problems, plane plastic flow, and limit analysis; the problem discussed come from areas of interest to mechanical, structural, and

  10. Agency Theory

    DEFF Research Database (Denmark)

    Linder, Stefan; Foss, Nicolai Juul

    Agency theory studies the problems and solutions linked to delegation of tasks from principals to agents in the context of conflicting interests between the parties. Beginning from clear assumptions about rationality, contracting and informational conditions, the theory addresses problems of ex...... ante (“hidden characteristics”) as well as ex post information asymmetry (“hidden action”), and examines conditions under which various kinds of incentive instruments and monitoring arrangements can be deployed to minimize the welfare loss. Its clear predictions and broad applicability have allowed...... agency theory to enjoy considerable scientific impact on social science; however, it has also attracted considerable criticism....

  11. Agency Theory

    DEFF Research Database (Denmark)

    Linder, Stefan; Foss, Nicolai Juul

    2015-01-01

    Agency theory studies the problems and solutions linked to delegation of tasks from principals to agents in the context of conflicting interests between the parties. Beginning from clear assumptions about rationality, contracting, and informational conditions, the theory addresses problems of ex...... ante (‘hidden characteristics’) as well as ex post information asymmetry (‘hidden action’), and examines conditions under which various kinds of incentive instruments and monitoring arrangements can be deployed to minimize the welfare loss. Its clear predictions and broad applicability have allowed...... agency theory to enjoy considerable scientific impact on social science; however, it has also attracted considerable criticism....

  12. Continuity theory

    CERN Document Server

    Nel, Louis

    2016-01-01

    This book presents a detailed, self-contained theory of continuous mappings. It is mainly addressed to students who have already studied these mappings in the setting of metric spaces, as well as multidimensional differential calculus. The needed background facts about sets, metric spaces and linear algebra are developed in detail, so as to provide a seamless transition between students' previous studies and new material. In view of its many novel features, this book will be of interest also to mature readers who have studied continuous mappings from the subject's classical texts and wish to become acquainted with a new approach. The theory of continuous mappings serves as infrastructure for more specialized mathematical theories like differential equations, integral equations, operator theory, dynamical systems, global analysis, topological groups, topological rings and many more. In light of the centrality of the topic, a book of this kind fits a variety of applications, especially those that contribute to ...

  13. Model theory

    CERN Document Server

    Hodges, Wilfrid

    1993-01-01

    An up-to-date and integrated introduction to model theory, designed to be used for graduate courses (for students who are familiar with first-order logic), and as a reference for more experienced logicians and mathematicians.

  14. Interpolation theory

    CERN Document Server

    Lunardi, Alessandra

    2018-01-01

    This book is the third edition of the 1999 lecture notes of the courses on interpolation theory that the author delivered at the Scuola Normale in 1998 and 1999. In the mathematical literature there are many good books on the subject, but none of them is very elementary, and in many cases the basic principles are hidden below great generality. In this book the principles of interpolation theory are illustrated aiming at simplification rather than at generality. The abstract theory is reduced as far as possible, and many examples and applications are given, especially to operator theory and to regularity in partial differential equations. Moreover the treatment is self-contained, the only prerequisite being the knowledge of basic functional analysis.

  15. [Nuclear theory

    International Nuclear Information System (INIS)

    1989-06-01

    This report discusses concepts in nuclear theory such as: neutrino nucleosynthesis; double beta decay; neutrino oscillations; chiral symmetry breaking; T invariance; quark propagator; cold fusion; and other related topics

  16. Livability theory

    NARCIS (Netherlands)

    R. Veenhoven (Ruut)

    2014-01-01

    markdownabstract__Abstract__ Assumptions Livability theory involves the following six key assumptions: 1. Like all animals, humans have innate needs, such as for food, safety, and companionship. 2. Gratification of needs manifests in hedonic experience. 3. Hedonic experience determines how

  17. Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn-Sham Orbitals and the Amount of Nonlocal Hartree-Fock Exchange in Time-Dependent Density Functional Theory.

    Science.gov (United States)

    Plötner, Jürgen; Tozer, David J; Dreuw, Andreas

    2010-08-10

    Time-dependent density functional theory (TDDFT) with standard GGA or hybrid exchange-correlation functionals is not capable of describing the potential energy surface of the S1 state of Pigment Yellow 101 correctly; an additional local minimum is observed at a twisted geometry with substantial charge transfer (CT) character. To investigate the influence of nonlocal exact orbital (Hartree-Fock) exchange on the shape of the potential energy surface of the S1 state in detail, it has been computed along the twisting coordinate employing the standard BP86, B3LYP, and BHLYP xc-functionals as well as the long-range separated (LRS) exchange-correlation (xc)-functionals LC-BOP, ωB97X, ωPBE, and CAM-B3LYP and compared to RI-CC2 benchmark results. Additionally, a recently suggested Λ-parameter has been employed that measures the amount of CT in an excited state by calculating the spatial overlap of the occupied and virtual molecular orbitals involved in the transition. Here, the error in the calculated S1 potential energy curves at BP86, B3LYP, and BHLYP can be clearly related to the Λ-parameter, i.e., to the extent of charge transfer. Additionally, it is demonstrated that the CT problem is largely alleviated when the BHLYP xc-functional is employed, although it still exhibits a weak tendency to underestimate the energy of CT states. The situation improves drastically when LRS-functionals are employed within TDDFT excited state calculations. All tested LRS-functionals give qualitatively the correct potential energy curves of the energetically lowest excited states of P. Y. 101 along the twisting coordinate. While LC-BOP and ωB97X overcorrect the CT problem and now tend to give too large excitation energies compared to other non-CT states, ωPBE and CAM-B3LYP are in excellent agreement with the RI-CC2 results, with respect to both the correct shape of the potential energy curve as well as the absolute values of the calculated excitation energies.

  18. Desenvolvimento de uma escala para medir o potencial empreendedor utilizando a Teoria da Resposta ao Item (TRI Development of a scale to measure the entrepreneurial potential using the Item Response Theory (IRT

    Directory of Open Access Journals (Sweden)

    Luciano Ricardo Rath Alves

    2011-01-01

    Full Text Available Diversas variáveis estão relacionadas ao desenvolvimento da atividade empreendedora, verifica-se, entre elas, a importância do agente empreendedor. Dos estudos que contribuem para o seu entendimento, este segue a linha que defende que o empreendedor tem características e traços de personalidade singulares em relação à população, os quais são propícios ao sucesso do empreendedorismo. O objetivo deste trabalho é desenvolver uma escala para medir o potencial empreendedor utilizando a Teoria da Resposta ao Item. Foi utilizado o modelo logístico de dois parâmetros da TRI. As estimativas dos parâmetros foram obtidas a partir da amostra com 764 pessoas que responderam a um instrumento composto por 103 itens. A curva de informação e do erro padrão do teste e a interpretação qualitativa de níveis da escala permitiram determinar o intervalo mais apropriado para utilização do instrumento. Os resultados mostraram que a escala é mais adequada para avaliar indivíduos com baixo até moderadamente alto potencial empreendedor. Por isso, sugere-se que novos itens sejam incorporados ao instrumento para mensurar e interpretar níveis ainda mais elevados. A Teoria da Resposta ao Item permite que novos itens sejam calibrados a fim de mensurar os empreendedores com alto potencial empreendedor, aproveitando os dados já obtidos.Several variables are related to the development of entrepreneurial activities. An important one among them is the entrepreneurial agent. This study is one of many that contribute to the understanding of the entrepreneurial agent. In its line of thought, it upholds the idea that the entrepreneur has characteristics and personality traits that stand out from the general population and that are favorable to the success of the entrepreneurship. This study aims at developing a measurement scale for entrepreneurial potential using the Item Response Theory. The items were generated by Santos (2008 based on a theoretical model

  19. Nokton theory

    OpenAIRE

    SAIDANI Lassaad

    2015-01-01

    The nokton theory is an attempt to construct a theory adapted to every physical phenomenon. Space and time have been discretized. Its laws are iterative and precise. Probability plays an important role here. At first I defined the notion of image function and its mathematical framework. The notion of nokton and its state are the basis of several definitions. I later defined the canonical image function and the canonical contribution. Two constants have been necessary to define the dynam...

  20. Nokton theory

    OpenAIRE

    SAIDANI Lassaad

    2017-01-01

    The nokton theory is an attempt to construct a theory adapted to every physical phenomenon. Space and time have been discretized. Its laws are iterative and precise. Probability plays an important role here. At first I defined the notion of image function and its mathematical framework. The notion of nokton and its state are the basis of several definitions. I later defined the canonical image function and the canonical contribution. Two constants have been necessary to define the dynam...

  1. Graph theory

    CERN Document Server

    Gould, Ronald

    2012-01-01

    This introduction to graph theory focuses on well-established topics, covering primary techniques and including both algorithmic and theoretical problems. The algorithms are presented with a minimum of advanced data structures and programming details. This thoroughly corrected 1988 edition provides insights to computer scientists as well as advanced undergraduates and graduate students of topology, algebra, and matrix theory. Fundamental concepts and notation and elementary properties and operations are the first subjects, followed by examinations of paths and searching, trees, and networks. S

  2. Matching theory for wireless networks

    CERN Document Server

    Han, Zhu; Saad, Walid

    2017-01-01

    This book provides the fundamental knowledge of the classical matching theory problems. It builds up the bridge between the matching theory and the 5G wireless communication resource allocation problems. The potentials and challenges of implementing the semi-distributive matching theory framework into the wireless resource allocations are analyzed both theoretically and through implementation examples. Academics, researchers, engineers, and so on, who are interested in efficient distributive wireless resource allocation solutions, will find this book to be an exceptional resource. .

  3. [Shedding light on chaos theory].

    Science.gov (United States)

    Chou, Shieu-Ming

    2004-06-01

    Gleick (1987) said that only three twentieth century scientific theories would be important enough to continue be of use in the twenty-first century: The Theory of Relativity, Quantum Theory, and Chaos Theory. Chaos Theory has become a craze which is being used to forge a new scientific system. It has also been extensively applied in a variety of professions. The purpose of this article is to introduce chaos theory and its nursing applications. Chaos is a sign of regular order. This is to say that chaos theory emphasizes the intrinsic potential for regular order within disordered phenomena. It is to be hoped that this article will inspire more nursing scientists to apply this concept to clinical, research, or administrative fields in our profession.

  4. On noncommutative open string theories

    International Nuclear Information System (INIS)

    Russo, J.G.; Sheikh-Jabbari, M.M.

    2000-08-01

    We investigate new compactifications of OM theory giving rise to a 3+1 dimensional open string theory with noncommutative x 0 -x 1 and x 2 -x 3 coordinates. The theory can be directly obtained by starting with a D3 brane with parallel (near critical) electric and magnetic field components, in the presence of a RR scalar field. The magnetic parameter permits to interpolate continuously between the x 0 -x 1 noncommutative open string theory and the x 2 -x 3 spatial noncommutative U(N) super Yang-Mills theory. We discuss SL(2, Z) transformations of this theory. Using the supergravity description of the large N limit, we also compute corrections to the quark-antiquark Coulomb potential arising in the NCOS theory. (author)

  5. Variational transition state theory

    International Nuclear Information System (INIS)

    Truhlar, D.G.

    1986-01-01

    This project is concerned with the development and applications of generalized transition state theory and multidimensional tunneling approximations to chemical reaction rates. They have developed and implemented several practical versions of variational transition state theory (VTST), namely canonical variational theory (CVT), improved canonical variational theory (ICVT), and microcanonical variational theory (μVT). They have also developed and implemented several accurate multidimensional semiclassical tunneling approximations, the most accurate of which are the small-curvature semiclassical adiabatic (SCSA), large-curvature version-3 (LC3), and least-action (LA) approximations. They have applied the methods to thermal rate constants, using transmission coefficients based on ground-state tunneling, and they have also presented and applied adiabatic and diabatic extensions to calculated rate constants for vibrationally excited reactants. Their general goal is to develop accurate methods for calculating chemical reaction rate constants that remain practical even for reasonably complicated molecules. The approximations mentioned above yield rate constants for systems whose potential energy surface is known or assumed. Thus a second, equally important aspect of their work is the determination or modeling, semi-empirically and/or from electronic structure calculations, of potential energy surfaces

  6. Toward a Unified Communication Theory.

    Science.gov (United States)

    McMillan, Saundra

    After discussing the nature of theory itself, the author explains her concept of the Unified Communication Theory, which rests on the assumption that there exists in all living structures a potential communication factor which is delimited by species and ontogeny. An organism develops "symbol fixation" at the level where its perceptual abilities…

  7. Molecular modeling, dynamics studies and density functional theory approaches to identify potential inhibitors of SIRT4 protein from Homo sapiens : a novel target for the treatment of type 2 diabetes.

    Science.gov (United States)

    Choubey, Sanjay K; Prabhu, Dhamodharan; Nachiappan, Mutharasappan; Biswal, Jayshree; Jeyakanthan, Jeyaraman

    2017-11-01

    Type 2 diabetes is one of the biggest health challenges in the world and WHO projects it to be the 7th leading cause of death in 2030. It is a chronic condition affecting the way our body metabolizes sugar. Insulin resistance is high risk factor marked by expression of Lipoprotein Lipases and Peroxisome Proliferator-Activated Receptor that predisposes to type 2 diabetes. AMP-dependent protein kinase in AMPK signaling pathway is a central sensor of energy status. Deregulation of AMPK signaling leads to inflammation, oxidative stress, and deactivation of autophagy which are implicated in pathogenesis of insulin resistance. SIRT4 protein deactivates AMPK as well as directly inhibits insulin secretion. SIRT4 overexpression leads to dyslipidimeia, decreased fatty acid oxidation, and lipogenesis which are the characteristic features of insulin resistance promoting type 2 diabetes. This makes SIRT4 a novel therapeutic target to control type 2 diabetes. Virtual screening and molecular docking studies were performed to obtain potential ligands. To further optimize the geometry of protein-ligand complexes Quantum Polarized Ligand Docking was performed. Binding Free Energy was calculated for the top three ligand molecules. In view of exploring the stereoelectronic features of the ligand, density functional theory approach was implemented at B3LYP/6-31G* level. 30 ns MD simulation studies of the protein-ligand complexes were done. The present research work proposes ZINC12421989 as potential inhibitor of SIRT4 with docking score (-7.54 kcal/mol), docking energy (-51.34 kcal/mol), binding free energy (-70.21 kcal/mol), and comparatively low energy gap (-0.1786 eV) for HOMO and LUMO indicating reactivity of the lead molecule.

  8. 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

    Energy Technology Data Exchange (ETDEWEB)

    Isegawa, Miho; Liu, Fengyi [Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Kyoto 606-8103 (Japan); Maeda, Satoshi [Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810 (Japan); Morokuma, Keiji, E-mail: morokuma@fukui.kyoto-u.ac.jp [Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Kyoto 606-8103 (Japan); Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)

    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.

  9. Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT).

    Science.gov (United States)

    Maurer, Reinhard J; Reuter, Karsten

    2013-07-07

    Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion Δ-self-consistent field method by Gavnholt et al. [Phys. Rev. B 78, 075441 (2008)] presents an efficient alternative to time consuming quasi-particle calculations. In this method, the standard Kohn-Sham equations of density-functional theory are solved with the constraint of a non-equilibrium occupation in a region of Hilbert-space resembling gas-phase orbitals of the adsorbate. In this work, we discuss the applicability of this method for the excited-state dynamics of metal-surface mounted organic adsorbates, specifically in the context of molecular switching. We present necessary advancements to allow for a consistent quality description of excited-state potential-energy surfaces (PESs), and illustrate the concept with the application to Azobenzene adsorbed on Ag(111) and Au(111) surfaces. We find that the explicit inclusion of substrate electronic states modifies the topologies of intra-molecular excited-state PESs of the molecule due to image charge and hybridization effects. While the molecule in gas phase shows a clear energetic separation of resonances that induce isomerization and backreaction, the surface-adsorbed molecule does not. The concomitant possibly simultaneous induction of both processes would lead to a significantly reduced switching efficiency of such a mechanism.

  10. 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

    International Nuclear Information System (INIS)

    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.

    2015-01-01

    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

  11. The use of perturbation theory in density-functional theory

    International Nuclear Information System (INIS)

    Goerling, A.

    1996-01-01

    Perturbation theory with respect to the electron-electron interaction leads to expressions for the exchange and correlation energies and potentials in terms of Kohn-Sham orbitals and Kohn-Sham eigenvalues. An exact open-quote exchange-only close-quote procedure for solids is introduced. Results for several semiconductors are presented. Perturbation theory expansions for the hardness of molecules and the bad gap of solids are given. Density-functional exchange and correlation energies for excited states are defined and a perturbation theory based Kohn-Sham formalism to treat excited states within density-functional theory is introduced

  12. Putting a Realistic Theory of Mind into Agency Theory

    DEFF Research Database (Denmark)

    Foss, Nicolai Juul; Stea, Diego

    2014-01-01

    Agency theory is one of the most important foundational theories in management research, but it rests on contestable cognitive assumptions. Specifically, the principal is assumed to hold a perfect (correct) theory regarding some of the content of the agent's mind, while he is entirely ignorant...... concerning other such content. More realistically, individuals have some limited access to the minds of others. We explore the implications for classical agency theory of realistic assumptions regarding the human potential for interpersonal sensemaking. We discuss implications for the design and management...

  13. Nuclear structure theory

    International Nuclear Information System (INIS)

    French, J.B.; Koltun, D.S.

    1990-06-01

    This report summarizes progress during the past ten months in the following areas of research: pion double charge exchange reactions, including a theory of the isotensor term in the pion-nucleus optical potential, and a study of meson exchange contributions to the reactions at low energies. Nuclear inelastic scattering, using quark models to calculate nuclear structure functions, and to test for sensitivity to the substructure of nucleons in nuclei. Fluctuation-free statistical spectroscopy including the theory and computer programs for interacting-particle densities, spin cutoff factors, occupancies, strength sums, and other expectation values

  14. Nevanlinna theory

    CERN Document Server

    Kodaira, Kunihiko

    2017-01-01

    This book deals with the classical theory of Nevanlinna on the value distribution of meromorphic functions of one complex variable, based on minimum prerequisites for complex manifolds. The theory was extended to several variables by S. Kobayashi, T. Ochiai, J. Carleson, and P. Griffiths in the early 1970s. K. Kodaira took up this subject in his course at The University of Tokyo in 1973 and gave an introductory account of this development in the context of his final paper, contained in this book. The first three chapters are devoted to holomorphic mappings from C to complex manifolds. In the fourth chapter, holomorphic mappings between higher dimensional manifolds are covered. The book is a valuable treatise on the Nevanlinna theory, of special interests to those who want to understand Kodaira's unique approach to basic questions on complex manifolds.

  15. Gauge theories

    International Nuclear Information System (INIS)

    Kenyon, I.R.

    1986-01-01

    Modern theories of the interactions between fundamental particles are all gauge theories. In the case of gravitation, application of this principle to space-time leads to Einstein's theory of general relativity. All the other interactions involve the application of the gauge principle to internal spaces. Electromagnetism serves to introduce the idea of a gauge field, in this case the electromagnetic field. The next example, the strong force, shows unique features at long and short range which have their origin in the self-coupling of the gauge fields. Finally the unification of the description of the superficially dissimilar electromagnetic and weak nuclear forces completes the picture of successes of the gauge principle. (author)

  16. Galois theory

    CERN Document Server

    Stewart, Ian

    2003-01-01

    Ian Stewart's Galois Theory has been in print for 30 years. Resoundingly popular, it still serves its purpose exceedingly well. Yet mathematics education has changed considerably since 1973, when theory took precedence over examples, and the time has come to bring this presentation in line with more modern approaches.To this end, the story now begins with polynomials over the complex numbers, and the central quest is to understand when such polynomials have solutions that can be expressed by radicals. Reorganization of the material places the concrete before the abstract, thus motivating the g

  17. Optical coding theory with Prime

    CERN Document Server

    Kwong, Wing C

    2013-01-01

    Although several books cover the coding theory of wireless communications and the hardware technologies and coding techniques of optical CDMA, no book has been specifically dedicated to optical coding theory-until now. Written by renowned authorities in the field, Optical Coding Theory with Prime gathers together in one volume the fundamentals and developments of optical coding theory, with a focus on families of prime codes, supplemented with several families of non-prime codes. The book also explores potential applications to coding-based optical systems and networks. Learn How to Construct

  18. Leadership Theories.

    Science.gov (United States)

    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…

  19. Combinatorial Theory

    CERN Document Server

    Hall, Marshall

    2011-01-01

    Includes proof of van der Waerden's 1926 conjecture on permanents, Wilson's theorem on asymptotic existence, and other developments in combinatorics since 1967. Also covers coding theory and its important connection with designs, problems of enumeration, and partition. Presents fundamentals in addition to latest advances, with illustrative problems at the end of each chapter. Enlarged appendixes include a longer list of block designs.

  20. Control Theory.

    Science.gov (United States)

    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)

  1. Framing theory

    NARCIS (Netherlands)

    de Vreese, C.H.; Lecheler, S.; Mazzoleni, G.; Barnhurst, K.G.; Ikeda, K.; Maia, R.C.M.; Wessler, H.

    2016-01-01

    Political issues can be viewed from different perspectives and they can be defined differently in the news media by emphasizing some aspects and leaving others aside. This is at the core of news framing theory. Framing originates within sociology and psychology and has become one of the most used

  2. Electricity Theory

    International Nuclear Information System (INIS)

    Gong, Ha Soung

    2006-12-01

    The text book composed of five parts, which are summary of this book, arrangement of electricity theory including electricity nad magnetism, a direct current, and alternating current. It has two dictionary electricity terms for a synonym. The last is an appendix. It is for preparing for test of officer, electricity engineer and fire fighting engineer.

  3. Theory U

    DEFF Research Database (Denmark)

    Monthoux, Pierre Guillet de; Statler, Matt

    2014-01-01

    The recent Carnegie report (Colby, et al., 2011) characterizes the goal of business education as the development of practical wisdom. In this chapter, the authors reframe Scharmer’s Theory U as an attempt to develop practical wisdom by applying certain European philosophical concepts. Specifically...

  4. Theory U

    DEFF Research Database (Denmark)

    Guillet de Monthoux, Pierre; Statler, Matt

    2017-01-01

    The recent Carnegie report (Colby, et al., 2011) characterizes the goal of business education as the development of practical wisdom. In this chapter, the authors reframe Scharmer's Theory U as an attempt to develop practical wisdom by applying certain European philosophical concepts. Specifically...

  5. Theory summary

    International Nuclear Information System (INIS)

    Tang, W.M.

    2001-01-01

    This is a summary of the advances in magnetic fusion energy theory research presented at the 17th International Atomic Energy Agency Fusion Energy Conference from 19 24 October, 1998 in Yokohama, Japan. Theory and simulation results from this conference provided encouraging evidence of significant progress in understanding the physics of thermonuclear plasmas. Indeed, the grand challenge for this field is to acquire the basic understanding that can readily enable the innovations which would make fusion energy practical. In this sense, research in fusion energy is increasingly able to be categorized as fitting well the 'Pasteur's Quadrant' paradigm, where the research strongly couples basic science ('Bohr's Quadrant') to technological impact ('Edison's Quadrant'). As supported by some of the work presented at this conference, this trend will be further enhanced by advanced simulations. Eventually, realistic three-dimensional modeling capabilities, when properly combined with rapid and complete data interpretation of results from both experiments and simulations, can contribute to a greatly enhanced cycle of understanding and innovation. Plasma science theory and simulation have provided reliable foundations for this improved modeling capability, and the exciting advances in high-performance computational resources have further accelerated progress. There were 68 papers presented at this conference in the area of magnetic fusion energy theory

  6. Communication Theory.

    Science.gov (United States)

    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…

  7. Complexity Theory

    Science.gov (United States)

    Lee, William H K.

    2016-01-01

    A complex system consists of many interacting parts, generates new collective behavior through self organization, and adaptively evolves through time. Many theories have been developed to study complex systems, including chaos, fractals, cellular automata, self organization, stochastic processes, turbulence, and genetic algorithms.

  8. Matching theory

    CERN Document Server

    Plummer, MD

    1986-01-01

    This study of matching theory deals with bipartite matching, network flows, and presents fundamental results for the non-bipartite case. It goes on to study elementary bipartite graphs and elementary graphs in general. Further discussed are 2-matchings, general matching problems as linear programs, the Edmonds Matching Algorithm (and other algorithmic approaches), f-factors and vertex packing.

  9. Activity Theory

    DEFF Research Database (Denmark)

    Bertelsen, Olav Wedege; Bødker, Susanne

    2003-01-01

    the young HCI research tradition. But HCI was already facing problems: lack of consideration for other aspects of human behavior, for interaction with other people, for culture. Cognitive science-based theories lacked means to address several issues that came out of the empirical projects....

  10. Potential scattering of Dirac particles

    International Nuclear Information System (INIS)

    Thaller, B.

    1981-01-01

    A quantum mechanical interpretation of the Dirac equation for particles in external electromagnetic potentials is discussed. It is shown that a consequent development of the Stueckelberg-Feynman theory into a probabilistic interpretation of the Dirac equation corrects some prejudices concerning negative energy states, Zitterbewegung and bound states in repulsive potentials and yields the connection between propagator theory and scattering theory. Limits of the Dirac equation, considered as a wave mechanical equation, are considered. (U.K.)

  11. Perturbation Theory of Embedded Eigenvalues

    DEFF Research Database (Denmark)

    Engelmann, Matthias

    project gives a general and systematic approach to analytic perturbation theory of embedded eigenvalues. The spectral deformation technique originally developed in the theory of dilation analytic potentials in the context of Schrödinger operators is systematized by the use of Mourre theory. The group...... of dilations is thereby replaced by the unitary group generated y the conjugate operator. This then allows to treat the perturbation problem with the usual Kato theory.......We study problems connected to perturbation theory of embedded eigenvalues in two different setups. The first part deals with second order perturbation theory of mass shells in massive translation invariant Nelson type models. To this end an expansion of the eigenvalues w.r.t. fiber parameter up...

  12. Effective field theories

    International Nuclear Information System (INIS)

    Mack, G.; Kalkreuter, T.; Palma, G.; Speh, M.

    1992-05-01

    Effective field theories encode the predictions of a quantum field theory at low energy. The effective theory has a fairly low utraviolet cutoff. As a result, loop corrections are small, at least if the effective action contains a term which is quadratic in the fields, and physical predictions can be read straight from the effective Lagrangean. Methods will be discussed how to compute an effective low energy action from a given fundamental action, either analytically or numerically, or by a combination of both methods. Basically, the idea is to integrate out the high frequency components of fields. This requires the choice of a 'blockspin', i.e. the specification af a low frequency field as a function of the fundamental fields. These blockspins will be fields of the effective field theory. The blockspin need not be a field of the same type as one of the fundamental fields, and it may be composite. Special features of blockspin in nonabelian gauge theories will be discussed in some detail. In analytical work and in multigrid updating schemes one needs interpolation kernels A from coarse to fine grid in addition to the averaging kernels C which determines the blockspin. A neural net strategy for finding optimal kernels is presented. Numerical methods are applicable to obtain actions of effective theories on lattices of finite volume. The special case of a 'lattice' with a single site (the constraint effective potential) is of particular interest. In a higgs model, the effective action reduces in this case to the free energy, considered as a function of a gauge covariant magnetization. Its shape determines the phase structure of the theory. Its loop expansion with and without gauge fields can be used to determine finite size corrections to numerical data. (orig.)

  13. Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time-dependent wave-packet approach.

    Science.gov (United States)

    Ghosh, Sandip; Mukherjee, Saikat; Mukherjee, Bijit; Mandal, Souvik; Sharma, Rahul; Chaudhury, Pinaki; Adhikari, Satrajit

    2017-08-21

    The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by performing scattering calculations to extract accurate integral cross sections (ICSs) and rate constants for comparison with most recent experimental quantities. We calculate non-adiabatic coupling terms among the lowest three singlet states of H 3 + system (1 1 A ' , 2 1 A ' , and 3 1 A ' ) using MRCI level of calculation and solve the adiabatic-diabatic transformation equation to formulate the diabatic Hamiltonian matrix of the same process [S. Mukherjee et al., J. Chem. Phys. 141, 204306 (2014)] for the entire region of nuclear configuration space. The nonadiabatic effects in the D + + H 2 reaction has been studied by implementing the coupled 3D time-dependent wave packet formalism in hyperspherical coordinates [S. Adhikari and A. J. C. Varandas, Comput. Phys. Commun. 184, 270 (2013)] with zero and non-zero total angular momentum (J) on such newly constructed accurate (ab initio) diabatic PESs of H 3 + . We have depicted the convergence profiles of reaction probabilities for the reactive non-charge transfer, non-reactive charge transfer, and reactive charge transfer processes for different collisional energies with respect to the helicity (K) and total angular momentum (J) quantum numbers. Finally, total and state-to-state ICSs are calculated as a function of collision energy for the initial rovibrational state (v = 0, j = 0) of the H 2 molecule, and consequently, those quantities are compared with previous theoretical and experimental results.

  14. A Combined Probe-Molecule, Mössbauer, Nuclear Resonance Vibrational Spectroscopy, and Density Functional Theory Approach for Evaluation of Potential Iron Active Sites in an Oxygen Reduction Reaction Catalyst

    Energy Technology Data Exchange (ETDEWEB)

    Kneebone, Jared L. [Univ. of Rochester, Rochester, NY (United States); Daifuku, Stephanie L. [Univ. of Rochester, Rochester, NY (United States); Kehl, Jeffrey A. [Univ. of Rochester, Rochester, NY (United States); Wu, Gang [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chung, Hoon T. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Hu, Michael Y. [Argonne National Lab. (ANL), Argonne, IL (United States); Alp, E. Ercan [Argonne National Lab. (ANL), Argonne, IL (United States); More, Karren L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Zelenay, Piotr [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Holby, Edward F. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Neidig, Michael L. [Univ. of Rochester, Rochester, NY (United States)

    2017-07-06

    While non-precious metal M-N-C (M = Fe or Co) catalysts have been developed that are effective for the oxygen reduction reaction in polymer electrolyte fuel cells, no consensus has yet been reached regarding the nature of the M sites in these heterogeneous catalysts that are responsible for reaction with dioxygen (O2). While multiple studies have developed correlations between Fe distributions in as-prepared catalysts and ORR activity, the direct identification of sites reactive towards O2 or O2-analog molecules remains a significant challenge. In the present study, we demonstrate a new approach to identifying and characterizing potential Fe active sites in complex ORR catalysts that combines an effective probe molecule (NO(g)) Mössbauer spectroscopy and nuclear resonance vibrational spectroscopy (NRVS) with density functional theory (DFT) calculations. Mössbauer spectroscopic studies demonstrate that NO(g) treatment of electrochemically reduced PANI-57Fe-C leads to selective reaction with only a sub-set of the Fe species present. Nuclear resonance vibrational spectroscopic studies identified new Fe-ligand vibrations associated with the site reactive towards NO(g). DFT calculations of vibrational properties of a small selection of previously proposed active site structures suggest that graphene zig-zag edge hosted Fe-N structures may be responsible for the observed vibrational behavior with NO(g) probe molecules. Moreover, such sites are likely also reactive to O2, possibly serving as the ORR active sites in the synthesized materials.

  15. Nurse-led home visitation programme to improve health-related quality of life and reduce disability among potentially frail community-dwelling older people in general practice: a theory-based process evaluation.

    Science.gov (United States)

    Stijnen, Mandy M N; Jansen, Maria W J; Duimel-Peeters, Inge G P; Vrijhoef, Hubertus J M

    2014-10-25

    Population ageing fosters new models of care delivery for older people that are increasingly integrated into existing care systems. In the Netherlands, a primary-care based preventive home visitation programme has been developed for potentially frail community-dwelling older people (aged ≥75 years), consisting of a comprehensive geriatric assessment during a home visit by a practice nurse followed by targeted interdisciplinary care and follow-up over time. A theory-based process evaluation was designed to examine (1) the extent to which the home visitation programme was implemented as planned and (2) the extent to which general practices successfully redesigned their care delivery. Using a mixed-methods approach, the focus was on fidelity (quality of implementation), dose delivered (completeness), dose received (exposure and satisfaction), reach (participation rate), recruitment, and context. Twenty-four general practices participated, of which 13 implemented the home visitation programme and 11 delivered usual care to older people. Data collection consisted of semi-structured interviews with practice nurses (PNs), general practitioners (GPs), and older people; feedback meetings with PNs; structured registration forms filled-out by PNs; and narrative descriptions of the recruitment procedures and registration of inclusion and drop-outs by members of the research team. Fidelity of implementation was acceptable, but time constraints and inadequate reach (i.e., the relatively healthy older people participated) negatively influenced complete delivery of protocol elements, such as interdisciplinary cooperation and follow-up of older people over time. The home visitation programme was judged positively by PNs, GPs, and older people. Useful tools were offered to general practices for organising proactive geriatric care. The home visitation programme did not have major shortcomings in itself, but the delivery offered room for improvement. General practices received

  16. Communication theory

    DEFF Research Database (Denmark)

    Stein, Irene F.; Stelter, Reinhard

    2011-01-01

    Communication theory covers a wide variety of theories related to the communication process (Littlejohn, 1999). Communication is not simply an exchange of information, in which we have a sender and a receiver. This very technical concept of communication is clearly outdated; a human being...... is not a data processing device. In this chapter, communication is understood as a process of shared meaning-making (Bruner, 1990). Human beings interpret their environment, other people, and themselves on the basis of their dynamic interaction with the surrounding world. Meaning is essential because people...... ascribe specific meanings to their experiences, their actions in life or work, and their interactions. Meaning is reshaped, adapted, and transformed in every communication encounter. Furthermore, meaning is cocreated in dialogues or in communities of practice, such as in teams at a workplace or in school...

  17. Operator theory

    CERN Document Server

    2015-01-01

    A one-sentence definition of operator theory could be: The study of (linear) continuous operations between topological vector spaces, these being in general (but not exclusively) Fréchet, Banach, or Hilbert spaces (or their duals). Operator theory is thus a very wide field, with numerous facets, both applied and theoretical. There are deep connections with complex analysis, functional analysis, mathematical physics, and electrical engineering, to name a few. Fascinating new applications and directions regularly appear, such as operator spaces, free probability, and applications to Clifford analysis. In our choice of the sections, we tried to reflect this diversity. This is a dynamic ongoing project, and more sections are planned, to complete the picture. We hope you enjoy the reading, and profit from this endeavor.

  18. Gauge theories

    International Nuclear Information System (INIS)

    Jarlskog, C.

    An introduction to the unified gauge theories of weak and electromagnetic interactions is given. The ingredients of gauge theories and symmetries and conservation laws lead to discussion of local gauge invariance and QED, followed by weak interactions and quantum flavor dynamics. The construction of the standard SU(2)xU(1) model precedes discussion of the unification of weak and electromagnetic interactions and weak neutral current couplings in this model. Presentation of spontaneous symmetry breaking and spontaneous breaking of a local symmetry leads to a spontaneous breaking scheme for the standard SU(2)xU(1) model. Consideration of quarks, leptons, masses and the Cabibbo angles, of the four quark and six quark models and CP violation lead finally to grand unification, followed by discussion of mixing angles in the Georgi-Glashow model, the Higgses of the SU(5) model and proton/ neutron decay in SU(5). (JIW)

  19. Twistor theory

    International Nuclear Information System (INIS)

    Perjes, Z.

    1982-01-01

    Particle models in twistor theory are reviewed, starting with an introduction into the kinematical-twistor formalism which describes massive particles in Minkowski space-time. The internal transformations of constituent twistors are then discussed. The quantization rules available from a study of twistor scattering situations are used to construct quantum models of fundamental particles. The theory allows the introduction of an internal space with a Kaehlerian metric where hadron structure is described by spherical states of bound constituents. It is conjectured that the spectrum of successive families of hadrons might approach an accumulation point in energy. Above this threshold energy, the Kaehlerian analog of ionization could occur wherein the zero-mass constituents (twistors) of the particle break free. (Auth.)

  20. Biocultural Theory

    DEFF Research Database (Denmark)

    Carroll, Joseph; Clasen, Mathias; Jonsson, Emelie

    2017-01-01

    Biocultural theory is an integrative research program designed to investigate the causal interactions between biological adaptations and cultural constructions. From the biocultural perspective, cultural processes are rooted in the biological necessities of the human life cycle: specifically human...... of research as contributions to a coherent, collective research program. This article argues that a mature biocultural paradigm needs to be informed by at least 7 major research clusters: (a) gene-culture coevolution; (b) human life history theory; (c) evolutionary social psychology; (d) anthropological...... forms of birth, growth, survival, mating, parenting, and sociality. Conversely, from the biocultural perspective, human biological processes are constrained, organized, and developed by culture, which includes technology, culturally specific socioeconomic and political structures, religious...

  1. Computability theory

    CERN Document Server

    Weber, Rebecca

    2012-01-01

    What can we compute--even with unlimited resources? Is everything within reach? Or are computations necessarily drastically limited, not just in practice, but theoretically? These questions are at the heart of computability theory. The goal of this book is to give the reader a firm grounding in the fundamentals of computability theory and an overview of currently active areas of research, such as reverse mathematics and algorithmic randomness. Turing machines and partial recursive functions are explored in detail, and vital tools and concepts including coding, uniformity, and diagonalization are described explicitly. From there the material continues with universal machines, the halting problem, parametrization and the recursion theorem, and thence to computability for sets, enumerability, and Turing reduction and degrees. A few more advanced topics round out the book before the chapter on areas of research. The text is designed to be self-contained, with an entire chapter of preliminary material including re...

  2. Elastoplasticity theory

    CERN Document Server

    Hashiguchi, Koichi

    2014-01-01

    This book was written to serve as the standard textbook of elastoplasticity for students, engineers and researchers in the field of applied mechanics. The present second edition is improved thoroughly from the first edition by selecting the standard theories from various formulations and models, which are required to study the essentials of elastoplasticity steadily and effectively and will remain universally in the history of elastoplasticity. It opens with an explanation of vector-tensor analysis and continuum mechanics as a foundation to study elastoplasticity theory, extending over various strain and stress tensors and their rates. Subsequently, constitutive equations of elastoplastic and viscoplastic deformations for monotonic, cyclic and non-proportional loading behavior in a general rate and their applications to metals and soils are described in detail, and constitutive equations of friction behavior between solids and its application to the prediction of stick-slip phenomena are delineated. In additi...

  3. Livability theory

    OpenAIRE

    Veenhoven, Ruut

    2014-01-01

    markdownabstract__Abstract__ Assumptions Livability theory involves the following six key assumptions: 1. Like all animals, humans have innate needs, such as for food, safety, and companionship. 2. Gratification of needs manifests in hedonic experience. 3. Hedonic experience determines how much we like the life we live (happiness). Hence, happiness depends on need gratification. 4.Need gratification depends on both external living conditions and inner abilities to use these. Hence, bad living...

  4. Testing theories

    International Nuclear Information System (INIS)

    Casten, R F

    2015-01-01

    This paper discusses some simple issues that arise in testing models, with a focus on models for low energy nuclear structure. By way of simplified examples, we illustrate some dangers in blind statistical assessments, pointing out especially the need to include theoretical uncertainties, the danger of over-weighting precise or physically redundant experimental results, the need to assess competing theories with independent and physically sensitive observables, and the value of statistical tests properly evaluated. (paper)

  5. Graph theory

    CERN Document Server

    Diestel, Reinhard

    2017-01-01

    This standard textbook of modern graph theory, now in its fifth edition, combines the authority of a classic with the engaging freshness of style that is the hallmark of active mathematics. It covers the core material of the subject with concise yet reliably complete proofs, while offering glimpses of more advanced methods in each field by one or two deeper results, again with proofs given in full detail. The book can be used as a reliable text for an introductory course, as a graduate text, and for self-study. From the reviews: “This outstanding book cannot be substituted with any other book on the present textbook market. It has every chance of becoming the standard textbook for graph theory.”Acta Scientiarum Mathematiciarum “Deep, clear, wonderful. This is a serious book about the heart of graph theory. It has depth and integrity. ”Persi Diaconis & Ron Graham, SIAM Review “The book has received a very enthusiastic reception, which it amply deserves. A masterly elucidation of modern graph theo...

  6. Scattering theory

    CERN Document Server

    Friedrich, Harald

    2016-01-01

    This corrected and updated second edition of "Scattering Theory" presents a concise and modern coverage of the subject. In the present treatment, special attention is given to the role played by the long-range behaviour of the projectile-target interaction, and a theory is developed, which is well suited to describe near-threshold bound and continuum states in realistic binary systems such as diatomic molecules or molecular ions. It is motivated by the fact that experimental advances have shifted and broadened the scope of applications where concepts from scattering theory are used, e.g. to the field of ultracold atoms and molecules, which has been experiencing enormous growth in recent years, largely triggered by the successful realization of Bose-Einstein condensates of dilute atomic gases in 1995. The book contains sections on special topics such as near-threshold quantization, quantum reflection, Feshbach resonances and the quantum description of scattering in two dimensions. The level of abstraction is k...

  7. Torus theory

    International Nuclear Information System (INIS)

    Namsrai, Kh.

    2001-11-01

    Geometrical structure and physical characteristics of a torus are investigated in detail. Newtonian and electromagnetic potentials of the torus are defined at short and long distances. It is shown that torus potential at small distances has attractive oscillator behaviour. Motion of a particle in the torus potential is studied. The inertia tensor of the torus and its dynamics are obtained. Rotating torus whose tip is held fixed by two massless rigid threads and moves in a gravitational field is considered. (author)

  8. Supersymmetric gauge theories from string theory; Theorie de jauge supersymetrique de la theorie des cordes

    Energy Technology Data Exchange (ETDEWEB)

    Metzger, St

    2005-12-15

    This thesis presents various ways to construct four-dimensional quantum field theories from string theory. In a first part we study the generation of a supersymmetric Yang-Mills theory, coupled to an adjoint chiral superfield, from type IIB string theory on non-compact Calabi-Yau manifolds, with D-branes wrapping certain sub-cycles. Properties of the gauge theory are then mapped to the geometric structure of the Calabi-Yau space. Even if the Calabi-Yau geometry is too complicated to evaluate the geometric integrals explicitly, one can then always use matrix model perturbation theory to calculate the effective superpotential. The second part of this work covers the generation of four-dimensional super-symmetric gauge theories, carrying several important characteristic features of the standard model, from compactifications of eleven-dimensional supergravity on G{sub 2}-manifolds. If the latter contain conical singularities, chiral fermions are present in the four-dimensional gauge theory, which potentially lead to anomalies. We show that, locally at each singularity, these anomalies are cancelled by the non-invariance of the classical action through a mechanism called 'anomaly inflow'. Unfortunately, no explicit metric of a compact G{sub 2}-manifold is known. Here we construct families of metrics on compact weak G{sub 2}-manifolds, which contain two conical singularities. Weak G{sub 2}-manifolds have properties that are similar to the ones of proper G{sub 2}-manifolds, and hence the explicit examples might be useful to better understand the generic situation. Finally, we reconsider the relation between eleven-dimensional supergravity and the E{sub 8} x E{sub 8}-heterotic string. This is done by carefully studying the anomalies that appear if the supergravity theory is formulated on a ten-manifold times the interval. Again we find that the anomalies cancel locally at the boundaries of the interval through anomaly inflow, provided one suitably modifies the

  9. Possible role of torsion in gravitational theories

    International Nuclear Information System (INIS)

    Nieh, H.T.

    1983-01-01

    Torsion is of interest in an indirect way, in that it has the potential of being an important ingredient in a future successful quantum theory of gravitation. Einstein's theory of gravitation, despite its simplicity and elegance, and its successes in large-scale gravitational phenomena, can only be regarded as a macroscopic classical theory. It is a non-renormalizable quantum field theory, and, therefore, lacks the status of a good microscopic theory. It is the search for a successful quantum field theory of gravitation that poses as one of the great challenges to theoretical physics today. (Auth.)

  10. Communication theory

    CERN Document Server

    Goldie, Charles M

    1991-01-01

    This book is an introduction, for mathematics students, to the theories of information and codes. They are usually treated separately but, as both address the problem of communication through noisy channels (albeit from different directions), the authors have been able to exploit the connection to give a reasonably self-contained treatment, relating the probabilistic and algebraic viewpoints. The style is discursive and, as befits the subject, plenty of examples and exercises are provided. Some examples and exercises are provided. Some examples of computer codes are given to provide concrete illustrations of abstract ideas.

  11. Design theory

    CERN Document Server

    2009-01-01

    This book deals with the basic subjects of design theory. It begins with balanced incomplete block designs, various constructions of which are described in ample detail. In particular, finite projective and affine planes, difference sets and Hadamard matrices, as tools to construct balanced incomplete block designs, are included. Orthogonal latin squares are also treated in detail. Zhu's simpler proof of the falsity of Euler's conjecture is included. The construction of some classes of balanced incomplete block designs, such as Steiner triple systems and Kirkman triple systems, are also given.

  12. International business theory and marketing theory

    OpenAIRE

    Soldner, Helmut

    1984-01-01

    International business theory and marketing theory : elements for internat. marketing theory building. - In: Marketing aspects of international business / Gerald M. Hampton ... (eds.). - Boston u.a. : Kluwer, 1984. - S. 25-57

  13. Supersymmetric extensions of K field theories

    Science.gov (United States)

    Adam, C.; Queiruga, J. M.; Sanchez-Guillen, J.; Wereszczynski, A.

    2012-02-01

    We review the recently developed supersymmetric extensions of field theories with non-standard kinetic terms (so-called K field theories) in two an three dimensions. Further, we study the issue of topological defect formation in these supersymmetric theories. Specifically, we find supersymmetric K field theories which support topological kinks in 1+1 dimensions as well as supersymmetric extensions of the baby Skyrme model for arbitrary nonnegative potentials in 2+1 dimensions.

  14. Options theory

    International Nuclear Information System (INIS)

    Markland, J.T.

    1992-01-01

    Techniques used in conventional project appraisal are mathematically very simple in comparison to those used in reservoir modelling, and in the geosciences. Clearly it would be possible to value assets in mathematically more sophisticated ways if it were meaningful and worthwhile so to do. The DCf approach in common use has recognized limitations; the inability to select a meaningful discount rate being particularly significant. Financial Theory has advanced enormously over the last few years, along with computational techniques, and methods are beginning to appear which may change the way we do project evaluations in practice. The starting point for all of this was a paper by Black and Scholes, which asserts that almost all corporate liabilities can be viewed as options of varying degrees of complexity. Although the financial presentation may be unfamiliar to engineers and geoscientists, some of the concepts used will not be. This paper outlines, in plain English, the basis of option pricing theory for assessing the market value of a project. it also attempts to assess the future role of this type of approach in practical Petroleum Exploration and Engineering economics. Reference is made to relevant published Natural Resource literature

  15. Discrete quantum theories

    International Nuclear Information System (INIS)

    Hanson, Andrew J; Sabry, Amr; Ortiz, Gerardo; Tai, Yu-Tsung

    2014-01-01

    We explore finite-field frameworks for quantum theory and quantum computation. The simplest theory, defined over unrestricted finite fields, is unnaturally strong. A second framework employs only finite fields with no solution to x 2 + 1 = 0, and thus permits an elegant complex representation of the extended field by adjoining i=√(−1). Quantum theories over these fields recover much of the structure of conventional quantum theory except for the condition that vanishing inner products arise only from null states; unnaturally strong computational power may still occur. Finally, we are led to consider one more framework, with further restrictions on the finite fields, that recovers a local transitive order and a locally-consistent notion of inner product with a new notion of cardinal probability. In this framework, conventional quantum mechanics and quantum computation emerge locally (though not globally) as the size of the underlying field increases. Interestingly, the framework allows one to choose separate finite fields for system description and for measurement: the size of the first field quantifies the resources needed to describe the system and the size of the second quantifies the resources used by the observer. This resource-based perspective potentially provides insights into quantitative measures for actual computational power, the complexity of quantum system definition and evolution, and the independent question of the cost of the measurement process. (paper)

  16. Theories of Practice in Tourism

    DEFF Research Database (Denmark)

    themes and fields which are usually addressed separately within tourism research: consumption and production; travel and the everyday; governance and policy; technology and the social. The book critically engages with practices as a fruitful approach to tourism research as well as how the particularities......Tourism research that is inspired by theories of practice is currently gaining in prominence. This book provides a much-needed introduction to the potential applications of theories of practice in tourism studies. It brings together a variety of approaches exploring how theories of practice bridge...... of tourism might inform our understanding of practice theories. This book contributes to conceptual and methodological debates providing insights from authors who have engaged with practice theory as an entry point to researching tourism. It offers a solid starting point for researchers and students alike...

  17. Creative Proactive-Concluding Theory of Motivating

    OpenAIRE

    Blašková, Martina

    2010-01-01

    The article deals with necessity to change the understanding of human resource philosophy to the new philosophy: philosophy of human potential. In these intentions, it is very important to motivate human potential in the organisations. But, in the area of motivating, situation within the organisations isn't sufficient. Thereto the article gives an introductive presentation of a new theory of motivating: creative proactive-concluding theory of motivating. The theory leads the managers to utili...

  18. Topics in string theory

    Science.gov (United States)

    Jejjala, Vishnumohan

    2002-01-01

    This Thesis explores aspects of superstring theory on orbifold spaces and applies some of the intuition gleaned from the study of the non-commutative geometry of space-time to understanding the fractional quantum Hall effect. The moduli space of vacua of marginal and relevant deformations of N = 4 super-Yang-Mills gauge theory in four dimensions is interpreted in terms of non-commutative geometry. A formalism for thinking about the algebraic geometry of the moduli space is developed. Within this framework, the representation theory of the algebras studied provides a natural exposition of D-brane fractionation. The non-commutative moduli space of deformations preserving N = 1 supersymmetry is examined in detail through various examples. In string theory, by the AdS/CFT correspondence, deformations of the N = 4 field theory are dual to the near-horizon geometries of D-branes on orbifolds of AdS5 x S 5. The physics of D-branes on the dual AdS backgrounds is explored. Quivers encapsulate the matter content of supersymmetric field theories on the worldvolumes of D-branes at orbifold singularities. New techniques for constructing quivers are presented here. When N is a normal subgroup of a finite group G, the quiver corresponding to fixed points of the orbifold M/G is computed from a G/N action on the quiver corresponding to M/G . These techniques prove useful for constructing non-Abelian quivers and for examining discrete torsion orbifolds. Quivers obtained through our constructions contain interesting low-energy phenomenology. The matter content on a brane at an isolated singularity of the Delta27 orbifold embeds the Standard Model. The symmetries of the quiver require exactly three generations of fields in the particle spectrum. Lepton masses are suppressed relative to quark masses because lepton Yukawa couplings do not appear in the superpotential. Lepton masses are generated through the Kahler potential and are related to the supersymmetry breaking scale. The model

  19. Asymmetry Reduction Theory of FDI

    DEFF Research Database (Denmark)

    Li, Xin

    In this paper, I first briefly introduce Moon & Roehl’s (1993, 2001) imbalance theory of FDI, then I identify its three deficiencies that may be responsible for the relative lack of impact of the potentially powerful imbalance logic, and then I propose an asymmetry reduction theory (ARC) of FDI...... and explain its aspiration-resource-control (ARC) framework. I conclude the paper with a brief discussion of the OLI framework being a special case of the ARC framework....

  20. Electric theory

    International Nuclear Information System (INIS)

    Gong, Ha Seong

    2006-02-01

    This book explains electric theory which is divided into four chapters. The first chapter includes electricity and material, electric field, capacitance, magnetic field and electromagnetic force, inductance. The second chapter mentions electronic circuit analysis, electric resistance,heating and power, chemical activity on current and battery with electrolysis. The third chapter deals with an alternating current circuit about the basics of an AC circuit, operating of resistance, inductance and capacitance, series circuit and parallel circuit of PLC, an alternating current circuit, Three-phase Alternating current, two terminal pair network and voltage and current of non-linearity circuit. The last explains transient phenomena of RC series circuit, RL series circuit, transient phenomena of an alternating current circuit and transient phenomena of RLC series circuit.

  1. Sustainablegrowth theories

    International Nuclear Information System (INIS)

    Nobile, G.

    1993-07-01

    With reference to highly debated sustainable growth strategies to counter pressing interrelated global environmental and socio-economic problems, this paper reviews economic and resource development theories proposed by classical and neoclassical economists. The review evidences the growing debate among public administration decision makers regarding appropriate methods to assess the worth of natural resources and ecosystems. Proposed methods tend to be biased either towards environmental protection or economic development. Two major difficulties in the effective implementation of sustainable growth strategies are also evidenced - the management of such strategies would require appropriate revisions to national accounting systems, and the dynamic flow of energy and materials between an economic system and the environment would generate a sequence of unstable structures evolving in a chaotic and unpredictable way

  2. Nuclear theory. 1998 progress report

    International Nuclear Information System (INIS)

    1998-01-01

    Summaries of progress made on the following topics are given: (1) nonresonant contributions to inelastic N→Δ(1232) parity violation; (2) neutron distribution effects in elastic nuclear parity violation; (3) Wilson RG for scalar-plus-fermion field theories at finite density; (4) Perturbation theory for spin ladders using angular momentum coupled bases; (5) mean-field theory for spin ladders using angular momentum density; (6) finite temperature renormalization group effective potentials for the linear Sigma model; (7) negative-parity baryon resonances from lattice QCD; (8) the N→Δ electromagnetic transition amplitudes from QCD sum rules; and (9) higher nucleon resonances in exclusive reactions (γ, πN) on nuclei

  3. Continuum theory for nanotube piezoelectricity.

    Science.gov (United States)

    Michalski, P J; Sai, Na; Mele, E J

    2005-09-09

    We develop and solve a continuum theory for the piezoelectric response of one-dimensional nanotubes and nanowires, and apply the theory to study electromechanical effects in boron-nitride nanotubes. We find that the polarization of a nanotube depends on its aspect ratio, and a dimensionless constant specifying the ratio of the strengths of the elastic and electrostatic interactions. The solutions of the model as these two parameters are varied are discussed. The theory is applied to estimate the electric potential induced along the length of a boron-nitride nanotube in response to a uniaxial stress.

  4. Statistical theory of electron densities

    International Nuclear Information System (INIS)

    Pratt, L.R.; Hoffman, G.G.; Harris, R.A.

    1988-01-01

    An optimized Thomas--Fermi theory is proposed which retains the simplicity of the original theory and is a suitable reference theory for Monte Carlo density functional treatments of condensed materials. The key ingredient of the optimized theory is a neighborhood sampled potential which contains effects of the inhomogeneities in the one-electron potential. In contrast to the traditional Thomas--Fermi approach, the optimized theory predicts a finite electron density in the vicinity of a nucleus. Consideration of the example of an ideal electron gas subject to a central Coulomb field indicates that implementation of the approach is straightforward. The optimized theory is found to fail completely when a classically forbidden region is approached. However, these circumstances are not of primary interest for calculations of interatomic forces. It is shown how the energy functional of the density may be constructed by integration of a generalized Hellmann--Feynman relation. This generalized Hellmann--Feynman relation proves to be equivalent to the variational principle of density functional quantum mechanics, and, therefore, the present density theory can be viewed as a variational consequence of the constructed energy functional

  5. Homeostatic theory of obesity

    Science.gov (United States)

    2015-01-01

    Health is regulated by homeostasis, a property of all living things. Homeostasis maintains equilibrium at set-points using feedback loops for optimum functioning of the organism. Imbalances in homeostasis causing overweight and obesity are evident in more than 1 billion people. In a new theory, homeostatic obesity imbalance is attributed to a hypothesized ‘Circle of Discontent’, a system of feedback loops linking weight gain, body dissatisfaction, negative affect and over-consumption. The Circle of Discontent theory is consistent with an extensive evidence base. A four-armed strategy to halt the obesity epidemic consists of (1) putting a stop to victim-blaming, stigma and discrimination; (2) devalorizing the thin-ideal; (3) reducing consumption of energy-dense, low-nutrient foods and drinks; and (4) improving access to plant-based diets. If fully implemented, interventions designed to restore homeostasis have the potential to halt the obesity epidemic. PMID:28070357

  6. A Future of Communication Theory: Systems Theory.

    Science.gov (United States)

    Lindsey, Georg N.

    Concepts of general systems theory, cybernetics and the like may provide the methodology for communication theory to move from a level of technology to a level of pure science. It was the purpose of this paper to (1) demonstrate the necessity of applying systems theory to the construction of communication theory, (2) review relevant systems…

  7. Effective actions for F-theory compactifications and tensor theories

    International Nuclear Information System (INIS)

    Bonetti, Federico

    2014-01-01

    propose a Lagrangian that is formulated in five dimensions but has the potential to capture the six-dimensional interactions of (2,0) theories. This investigation leads us to explore in closer detail the relation between physics in five and in six dimensions. One of the outcomes of our exploration is a general result for one-loop corrections to Chern-Simons couplings in five dimensions.

  8. Dual symmetry in Born-Infeld theory

    International Nuclear Information System (INIS)

    Khademi, S; Ayoubi, A

    2008-01-01

    Born-Infeld theory is a non-linear formalism which has many applications in string and electromagnetic theories. Although, the existence of magnetic monopoles and dyons are suggested by Born-Infeld theory, but this theory is not invariant under the dual transformations. In this theory electric fields for point charged particles are not singular at origin (r = 0), but magnetic fields and vector potentials are still singular. In this paper we show that the vanishing of dual symmetry is responsible for these singularities. Furthermore, we present the dual symmetric Born-Infeld theory, by a symmetric definition of electromagnetic fields in terms of new scalar and vector potentials, as well as the ordinary ones. All singularities of vector potential and magnetic field are removed as an immediate consequence of this symmetry.

  9. Rate theory

    International Nuclear Information System (INIS)

    Maillard, S.; Skorek, R.; Maugis, P.; Dumont, M.

    2015-01-01

    This chapter presents the basic principles of cluster dynamics as a particular case of mesoscopic rate theory models developed to investigate fuel behaviour under irradiation such as in UO 2 . It is shown that as this method simulates the evolution of the concentration of every type of point or aggregated defect in a grain of material. It produces rich information that sheds light on the mechanisms involved in microstructure evolution and gas behaviour that are not accessible through conventional models but yet can provide for improvements in those models. Cluster dynamics parameters are mainly the energetic values governing the basic evolution mechanisms of the material (diffusion, trapping and thermal resolution). In this sense, the model has a general applicability to very different operational situations (irradiation, ion-beam implantation, annealing) provided that they rely on the same basic mechanisms, without requiring additional data fitting, as is required for more empirical conventional models. This technique, when applied to krypton implanted and annealed samples, yields a precise interpretation of the release curves and helps assess migration mechanisms and the krypton diffusion coefficient, for which data is very difficult to obtain due to the low solubility of the gas. (authors)

  10. Cauchy's stress theory in a modern light

    International Nuclear Information System (INIS)

    Koenemann, Falk H

    2014-01-01

    The 180 year old stress theory by Cauchy is found to be insufficient to serve as a basis for a modern understanding of material behaviour. Six reasons are discussed in detail: (1) Cauchy's theory, following Euler, considers forces interacting with planes. This is in contrast to Newton's mechanics which considers forces interacting with radius vectors. (2) Bonds in solids have never been taken into account. (3) Cauchy's stress theory does not meet the minimum conditions for vector spaces because it does not have a metric. It is not a field theory, and not in the Euclidean space. (4) Cauchy's theory contains a hidden boundary condition that makes it less than general. (5) The current theory of stress is found to be at variance with the theory of potentials. (6) The theory is conceptually incompatible with thermodynamics for physical and geometrical reasons. (paper)

  11. Noncommutative induced gauge theories on Moyal spaces

    International Nuclear Information System (INIS)

    Wallet, J-C

    2008-01-01

    Noncommutative field theories on Moyal spaces can be conveniently handled within a framework of noncommutative geometry. Several renormalisable matter field theories that are now identified are briefly reviewed. The construction of renormalisable gauge theories on these noncommutative Moyal spaces, which remains so far a challenging problem, is then closely examined. The computation in 4-D of the one-loop effective gauge theory generated from the integration over a scalar field appearing in a renormalisable theory minimally coupled to an external gauge potential is presented. The gauge invariant effective action is found to involve, beyond the expected noncommutative version of the pure Yang-Mills action, additional terms that may be interpreted as the gauge theory counterpart of the harmonic term, which for the noncommutative ψ 4 -theory on Moyal space ensures renormalisability. A class of possible candidates for renormalisable gauge theory actions defined on Moyal space is presented and discussed

  12. Comparison of potentials for polymeric liquids

    International Nuclear Information System (INIS)

    Jung, Hae Young

    2002-01-01

    Many theories for polymeric liquids are based on the concepts of cell, hole, free volume of lattice etc. In this theories, van der Waals potential, Lennard-Jones 6-12 potential and their modified potentials are commonly used. In this work, Mie(p,6)potential was applied to the Continuous Lattice Fluid Theory (which extends the discrete lattices of Lattice Fluid Theory to classically continuous lattices) and Dee-Walsch's Cell Theory (which modifies Flory's Equation of State Theory). Both of them are known to be successful theories for polymeric liquids. Thus, PVT values changing with p (the exponent in the repulsion potential) were calculated and compared with experimental values. And, calculated values of Lattice Fluid theory, Flory's Equation of State Theory and Cho-Sanchez Theory using perturbation method were also compared. Through the calculated results, van der Waals potential, Lennard-Jones 6-12 potential and Mie(p,6) potential for polymeric liquids were compared with each other

  13. Why innovation theories make no sense

    OpenAIRE

    Moldaschl, Manfred

    2010-01-01

    In this paper I argue that it makes no sense to have "innovation theories", or the use of the concept in describing the potential of social and economic theories to explain the phenomenon of non-equilibrium. If we wish to explain dynamic, change, evolution, revolution, etc. in socio-economic systems, then theories that are genuinely capable of doing so are indispensable. We don't need static theories of society, economy, organization, the firm, etc. which need an "additional" theory of incong...

  14. Theory of disordered superconductors

    International Nuclear Information System (INIS)

    Wysokinski, K.I.

    1991-01-01

    The influence of disorder on the superconducting transition temperature is discussed. The main steps on the way to complete theory of disordered superconductors follows the steps in the authors' understanding of disorder and its effect on the quasiparticles in metals. Loosely speaking one can distinguish three such steps. First is the study of weakly disordered systems and this resulted in famous, celebrated Anderson theorem. The second step is ultimately connected with the coherent potential approximation as a method to study the spectrum and transport in concentrated alloys. The discovery of the role of usually neglected interferences between scattered waves in disordered conductors leading to decrease in mobility and increase of the mutual interactions between quantum particles, known as localization and interaction effects has given the new impetus to the theory of superconductivity. This is third step to be discussed in this lecture. The authors limit themselves to homogeneous bulk superconductors. In this paper some experiments on thin films as well as on copper oxides related to the presented theory are briefly mentioned

  15. AN EDUCATIONAL THEORY MODEL--(SIGGS), AN INTEGRATION OF SET THEORY, INFORMATION THEORY, AND GRAPH THEORY WITH GENERAL SYSTEMS THEORY.

    Science.gov (United States)

    MACCIA, ELIZABETH S.; AND OTHERS

    AN ANNOTATED BIBLIOGRAPHY OF 20 ITEMS AND A DISCUSSION OF ITS SIGNIFICANCE WAS PRESENTED TO DESCRIBE CURRENT UTILIZATION OF SUBJECT THEORIES IN THE CONSTRUCTION OF AN EDUCATIONAL THEORY. ALSO, A THEORY MODEL WAS USED TO DEMONSTRATE CONSTRUCTION OF A SCIENTIFIC EDUCATIONAL THEORY. THE THEORY MODEL INCORPORATED SET THEORY (S), INFORMATION THEORY…

  16. Super periodic potential

    Science.gov (United States)

    Hasan, Mohammd; Mandal, Bhabani Prasad

    2018-04-01

    In this paper we introduce the concept of super periodic potential (SPP) of arbitrary order n, n ∈I+, in one dimension. General theory of wave propagation through SPP of order n is presented and the reflection and transmission coefficients are derived in their closed analytical form by transfer matrix formulation. We present scattering features of super periodic rectangular potential and super periodic delta potential as special cases of SPP. It is found that the symmetric self-similarity is the special case of super periodicity. Thus by identifying a symmetric fractal potential as special cases of SPP, one can obtain the tunnelling amplitude for a particle from such fractal potential. By using the formalism of SPP we obtain the close form expression of tunnelling amplitude of a particle for general Cantor and Smith-Volterra-Cantor potentials.

  17. Symmetry, Contingency, Complexity: Accommodating Uncertainty in Public Relations Theory.

    Science.gov (United States)

    Murphy, Priscilla

    2000-01-01

    Explores the potential of complexity theory as a unifying theory in public relations, where scholars have recently raised problems involving flux, uncertainty, adaptiveness, and loss of control. Describes specific complexity-based methodologies and their potential for public relations studies. Offers an account of complexity theory, its…

  18. Recursion Theory Week

    CERN Document Server

    Müller, Gert; Sacks, Gerald

    1990-01-01

    These proceedings contain research and survey papers from many subfields of recursion theory, with emphasis on degree theory, in particular the development of frameworks for current techniques in this field. Other topics covered include computational complexity theory, generalized recursion theory, proof theoretic questions in recursion theory, and recursive mathematics.

  19. K-theory and representation theory

    International Nuclear Information System (INIS)

    Kuku, A.O.

    2003-01-01

    This contribution includes K-theory of orders, group-rings and modules over EI categories, equivariant higher algebraic K-theory for finite, profinite and compact Lie group actions together with their relative generalisations and applications

  20. Gravity, general relativity theory and alternative theories

    International Nuclear Information System (INIS)

    Zel'dovich, Ya.B.; Grishchuk, L.P.; Moskovskij Gosudarstvennyj Univ.

    1986-01-01

    The main steps in plotting the current gravitation theory and some prospects of its subsequent development are reviewed. The attention is concentrated on a comparison of the relativistic gravitational field with other physical fields. Two equivalent formulations of the general relativity (GR) - geometrical and field-theoretical - are considered in detail. It is shown that some theories of gravity constructed as the field theories at a flat background space-time are in fact just different formulations of GR and not alternative theories

  1. Generalizability theory and item response theory

    OpenAIRE

    Glas, Cornelis A.W.; Eggen, T.J.H.M.; Veldkamp, B.P.

    2012-01-01

    Item response theory is usually applied to items with a selected-response format, such as multiple choice items, whereas generalizability theory is usually applied to constructed-response tasks assessed by raters. However, in many situations, raters may use rating scales consisting of items with a selected-response format. This chapter presents a short overview of how item response theory and generalizability theory were integrated to model such assessments. Further, the precision of the esti...

  2. Potentialities of Revised Quantum Electrodynamics

    Directory of Open Access Journals (Sweden)

    Lehnert B.

    2013-10-01

    Full Text Available The potentialities of a revised quantum electrodynamic theory (RQED earlier established by the author are reconsidered, also in respect to other fundamental theories such as those by Dirac and Higgs. The RQED theory is characterized by intrinsic linear symmetry breaking due to a nonzero divergence of the electric field strength in the vacuum state, as supported by the Zero Point Energy and the experimentally confirmed Casimir force. It includes the results of electron spin and antimatter by Dirac, as well as the rest mass of elementary particles predicted by Higgs in terms of spontaneous nonlinear symmetry breaking. It will here be put into doubt whether the approach by Higgs is the only theory which becomes necessary for explaining the particle rest masses. In addition, RQED theory leads to new results beyond those being available from the theories by Dirac, Higgs and the Standard Model, such as in applications to leptons and the photon.

  3. Quantum theory needs no 'Interpretation'

    International Nuclear Information System (INIS)

    Fuchs, Christopher A.; Peres, Asher

    2000-01-01

    Purpose of this article is to stress the fact that Quantum Theory does not need an interpretation other than being an algorithm for computing probabilities associated with macroscopic phenomena and measurements. It does not ''describ'' reality, and the wave function is not objective entity, it only gives the evolution of our probabilities for the outcomes potential experiments. (AIP) (c)

  4. Scattering theory and chemical reactions

    International Nuclear Information System (INIS)

    Kuppermann, A.

    1988-01-01

    In this course, scattering theory and chemical reactions are presented including scattering of one particle by a potential, n-particle systems, colinear triatomic molecules and the study of reactive scattering for 3-dimensional triatomic systems. (A.C.A.S.) [pt

  5. String Theory and M-Theory

    Science.gov (United States)

    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

  6. Restricted gravity: Abelian projection of Einstein's theory

    International Nuclear Information System (INIS)

    Cho, Y.M.

    2013-01-01

    Treating Einstein's theory as a gauge theory of Lorentz group, we decompose the gravitational connection Γμ into the restricted connection made of the potential of the maximal Abelian subgroup H of Lorentz group G and the valence connection made of G/H part of the potential which transforms covariantly under Lorentz gauge transformation. With this we show that Einstein's theory can be decomposed into the restricted gravity made of the restricted connection which has the full Lorentz gauge invariance which has the valence connection as gravitational source. The decomposition shows the existence of a restricted theory of gravitation which has the full general invariance but is much simpler than Einstein's theory. Moreover, it tells that the restricted gravity can be written as an Abelian gauge theory,

  7. Speech act theory and New Testament exegesis

    Directory of Open Access Journals (Sweden)

    J. Botha

    1991-01-01

    Full Text Available Speech act theory offers New Testament exegesis some additional ways and means of approaching the text of the New Testament. This, the second in a series of two articles that make a plea for the continued utilisation and application of this theory to the text of the New Testament, deals with some of the possibilities and potential this theory holds for reading biblical texts. Advantages are pointed out and a few suggestions for the future proposed.

  8. Boundary effects on quantum field theories

    International Nuclear Information System (INIS)

    Lee, Tae Hoon

    1991-01-01

    Quantum field theory in the S 1 *R 3 space-time is simply described by the imaginary time formalism. We generalize Schwinger-DeWitt proper-time technique which is very useful in zero temperature field theories to this case. As an example we calculate the one-loop effective potential of the finite temperature scala field theory by this technique.(Author)

  9. Exchange effects in Relativistic Schroedinger Theory

    International Nuclear Information System (INIS)

    Sigg, T.; Sorg, M.

    1998-01-01

    The Relativistic Schroedinger Theory predicts the occurrence of exchange and overlap effects in many-particle systems. For a 2-particle system, the interaction energy of the two particles consists of two contributions: Coulomb energy and exchange energy, where the first one is revealed to be the same as in standard quantum theory. However the exchange energy is mediated by an exchange potential, contrary to the kinematical origin of the exchange term in the standard theory

  10. Vocation in theology-based nursing theories.

    Science.gov (United States)

    Lundmark, Mikael

    2007-11-01

    By using the concepts of intrinsicality/extrinsicality as analytic tools, the theology-based nursing theories of Ann Bradshaw and Katie Eriksson are analyzed regarding their explicit and/or implicit understanding of vocation as a motivational factor for nursing. The results show that both theories view intrinsic values as guarantees against reducing nursing practice to mechanistic applications of techniques and as being a way of reinforcing a high ethical standard. The theories explicitly (Bradshaw) or implicitly (Eriksson) advocate a vocational understanding of nursing as being essential for nursing theories. Eriksson's theory has a potential for conceptualizing an understanding of extrinsic and intrinsic motivational factors for nursing but one weakness in the theory could be the risk of slipping over to moral judgments where intrinsic factors are valued as being superior to extrinsic. Bradshaw's theory is more complex and explicit in understanding the concept of vocation and is theologically more plausible, although also more confessional.

  11. Application of Portfolio Theory in Recovery Planning for Pacific Salmon.

    Science.gov (United States)

    Ecological applications of portfolio theory demonstrate the utility of this analytical framework for understanding the stability of commercial and indigenous Pacific Salmon fisheries. Portfolio theory also has the potential to aid in recovery planning for threatened and endangere...

  12. Unitary field theories

    International Nuclear Information System (INIS)

    Bergmann, P.G.

    1980-01-01

    A problem of construction of the unitary field theory is discussed. The preconditions of the theory are briefly described. The main attention is paid to the geometrical interpretation of physical fields. The meaning of the conceptions of diversity and exfoliation is elucidated. Two unitary field theories are described: the Weyl conformic geometry and Calitzy five-dimensioned theory. It is proposed to consider supersymmetrical theories as a new approach to the problem of a unitary field theory. It is noted that the supergravitational theories are really unitary theories, since the fields figuring there do not assume invariant expansion

  13. Theory of thermal stresses

    CERN Document Server

    Boley, Bruno A

    1997-01-01

    Highly regarded text presents detailed discussion of fundamental aspects of theory, background, problems with detailed solutions. Basics of thermoelasticity, heat transfer theory, thermal stress analysis, more. 1985 edition.

  14. Elementary particle theory

    International Nuclear Information System (INIS)

    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

  15. Abelian gauge theories on homogeneous spaces

    International Nuclear Information System (INIS)

    Vassilevich, D.V.

    1992-07-01

    An algebraic technique of separation of gauge modes in Abelian gauge theories on homogeneous spaces is proposed. An effective potential for the Maxwell-Chern-Simons theory on S 3 is calculated. A generalization of the Chern-Simons action is suggested and analysed with the example of SU(3)/U(1) x U(1). (author). 11 refs

  16. Exploring CRM effectiveness: an institutional theory perspective

    NARCIS (Netherlands)

    B. Hillebrand (Bas); J.J. Nijholt (Jurriaan); E.J. Nijssen (Edwin)

    2011-01-01

    textabstractThis study identifies the potential contribution that institutional theory can make to understanding the success of marketing practices. Based on institutional theory, we argue that the effectiveness of marketing practices decreases when firms are motivated to adopt such practices under

  17. Exploring CRM effectiveness : an institutional theory perspective

    NARCIS (Netherlands)

    Hillebrand, B.; Nijholt, J.J.; Nijssen, E.J.

    2011-01-01

    This study identifies the potential contribution that institutional theory can make to understanding the success of marketing practices. Based on institutional theory, we argue that the effectiveness of marketing practices decreases when firms are motivated to adopt such practices under the

  18. The superquantum theory. Candidate for the theory of everything. 2. ed.; Die Superquantum Theorie. Kandidat fuer die ''Theory of Everything''

    Energy Technology Data Exchange (ETDEWEB)

    Bulut, Shevkinaz; Gorgels, Arno

    2008-05-15

    The following topics are dealt with: The search for the universal concept of the world formula, starting of the new physics era by the superquantum theory, number distance and potential field, set theory, the possible solution of the century problem of Cantor, gravitation, derivation of the imaginary unit j{sup 2}=-1, background noise, eigenspaces, unification of the natural forces. (HSI)

  19. On the validity range of piston theory

    CSIR Research Space (South Africa)

    Meijer, M-C

    2015-06-01

    Full Text Available The basis of linear piston theory in unsteady potential flow is used in this work to develop a quantitative treatment of the validity range of piston theory. In the limit of steady flow, velocity perturbations from Donov’s series expansion...

  20. System Dynamics as Model-Based Theory Building

    OpenAIRE

    Schwaninger, Markus; Grösser, Stefan N.

    2008-01-01

    This paper introduces model-based theory building as a feature of system dynamics (SD) with large potential. It presents a systemic approach to actualizing that potential, thereby opening up a new perspective on theory building in the social sciences. The question addressed is if and how SD enables the construction of high-quality theories. This contribution is based on field experiment type projects which have been focused on model-based theory building, specifically the construction of a mi...

  1. [Studies in quantum field theory

    International Nuclear Information System (INIS)

    1990-01-01

    During the period 4/1/89--3/31/90 the theoretical physics group supported by Department of Energy Contract No. AC02-78ER04915.A015 and consisting of Professors Bender and Shrauner, Associate Professor Papanicolaou, Assistant Professor Ogilvie, and Senior Research Associate Visser has made progress in many areas of theoretical and mathematical physics. Professors Bender and Shrauner, Associate Professor Papanicolaou, Assistant Professor Ogilvie, and Research Associate Visser are currently conducting research in many areas of high energy theoretical and mathematical physics. These areas include: strong-coupling approximation; classical solutions of non-Abelian gauge theories; mean-field approximation in quantum field theory; path integral and coherent state representations in quantum field theory; lattice gauge calculations; the nature of perturbation theory in large order; quark condensation in QCD; chiral symmetry breaking; the 1/N expansion in quantum field theory; effective potential and action in quantum field theories, including OCD; studies of the early universe and inflation, and quantum gravity

  2. The Nonlinear Field Space Theory

    Energy Technology Data Exchange (ETDEWEB)

    Mielczarek, Jakub, E-mail: jakub.mielczarek@uj.edu.pl [Institute of Physics, Jagiellonian University, ul. Łojasiewicza 11, 30-348 Kraków (Poland); Trześniewski, Tomasz, E-mail: tbwbt@ift.uni.wroc.pl [Institute of Physics, Jagiellonian University, ul. Łojasiewicza 11, 30-348 Kraków (Poland); Institute for Theoretical Physics, University of Wrocław, pl. Borna 9, 50-204 Wrocław (Poland)

    2016-08-10

    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.

  3. The Nonlinear Field Space Theory

    International Nuclear Information System (INIS)

    Mielczarek, Jakub; Trześniewski, Tomasz

    2016-01-01

    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.

  4. Local homotopy theory

    CERN Document Server

    Jardine, John F

    2015-01-01

    This monograph on the homotopy theory of topologized diagrams of spaces and spectra gives an expert account of a subject at the foundation of motivic homotopy theory and the theory of topological modular forms in stable homotopy theory. Beginning with an introduction to the homotopy theory of simplicial sets and topos theory, the book covers core topics such as the unstable homotopy theory of simplicial presheaves and sheaves, localized theories, cocycles, descent theory, non-abelian cohomology, stacks, and local stable homotopy theory. A detailed treatment of the formalism of the subject is interwoven with explanations of the motivation, development, and nuances of ideas and results. The coherence of the abstract theory is elucidated through the use of widely applicable tools, such as Barr's theorem on Boolean localization, model structures on the category of simplicial presheaves on a site, and cocycle categories. A wealth of concrete examples convey the vitality and importance of the subject in topology, n...

  5. Rationality, Theory Acceptance and Decision Theory

    Directory of Open Access Journals (Sweden)

    J. Nicolas Kaufmann

    1998-06-01

    Full Text Available Following Kuhn's main thesis according to which theory revision and acceptance is always paradigm relative, I propose to outline some possible consequences of such a view. First, asking the question in what sense Bayesian decision theory could serve as the appropriate (normative theory of rationality examined from the point of view of the epistemology of theory acceptance, I argue that Bayesianism leads to a narrow conception of theory acceptance. Second, regarding the different types of theory revision, i.e. expansion, contraction, replacement and residuals shifts, I extract from Kuhn's view a series of indications showing that theory replacement cannot be rationalized within the framework of Bayesian decision theory, not even within a more sophisticated version of that model. Third, and finally, I will point to the need for a more comprehensive model of rationality than the Bayesian expected utility maximization model, the need for a model which could better deal with the different aspects of theory replacement. I will show that Kuhn's distinction between normal and revolutionary science gives us several hints for a more adequate theory of rationality in science. I will also show that Kuhn is not in a position to fully articulate his main ideas and that he well be confronted with a serious problem concerning collective choice of a paradigm.

  6. From chaos to unification: U theory vs. M theory

    International Nuclear Information System (INIS)

    Ye, Fred Y.

    2009-01-01

    A unified physical theory called U theory, that is different from M theory, is defined and characterized. U theory, which includes spinor and twistor theory, loop quantum gravity, causal dynamical triangulations, E-infinity unification theory, and Clifford-Finslerian unifications, is based on physical tradition and experimental foundations. In contrast, M theory pays more attention to mathematical forms. While M theory is characterized by supersymmetry string theory, U theory is characterized by non-supersymmetry unified field theory.

  7. Effective potentials for twisted fields

    International Nuclear Information System (INIS)

    Banach, R.

    1981-01-01

    Minus the density of the effective action, evaluated at the lowest eigenfunction of the (space-time) derivative part of the second (functional) derivative of the classical action, is proposed as a generalised definition of the effective potential, applicable to twisted as well as untwisted sectors of a field theory. The proposal is corroborated by several specific calculations in the twisted sector, namely phi 4 theory (real and complex) and wrong-sign-Gordon theory, in an Einstein cylinder, where the exact integrability of the static solutions confirms the effective potential predictions. Both models exhibit a phase transition, which the effective potential locates, and the one-loop quantum shift in the critical radius is computed for the real phi 4 model, being a universal result. Topological mass generation at the classical level is pointed out, and the exactness of the classical effective potential approximation for complex phi 4 is discussed. (author)

  8. Contemporary theories of democracy

    Directory of Open Access Journals (Sweden)

    Mladenović Ivan

    2008-01-01

    Full Text Available The aim of this paper is two-fold: first, to analyze several contemporary theories of democracy, and secondly, to propose a theoretical framework for further investigations based on analyzed theories. The following four theories will be analyzed: pluralism, social choice theory, deliberative democracy and participatory democracy.

  9. Descriptive set theory

    CERN Document Server

    Moschovakis, YN

    1987-01-01

    Now available in paperback, this monograph is a self-contained exposition of the main results and methods of descriptive set theory. It develops all the necessary background material from logic and recursion theory, and treats both classical descriptive set theory and the effective theory developed by logicians.

  10. A theory of everything?

    CERN Multimedia

    't Hooft, Gerardus; Witten, Edward

    2005-01-01

    In his later years, Einstein sought a unified theory that would extend general relativity and provide an alternative to quantum theory. There is now talk of a "theory of everything"; fifty years after his death, how close are we to such a theory? (3 pages)

  11. Game theory in philosophy

    NARCIS (Netherlands)

    de Bruin, B.P.

    2005-01-01

    Game theory is the mathematical study of strategy and conflict. It has wide applications in economics, political science, sociology, and, to some extent, in philosophy. Where rational choice theory or decision theory is concerned with individual agents facing games against nature, game theory deals

  12. Introduction to game theory

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    The basic ideas of game theory were originated from the problems of maximum and minimum given by J.Yon Neumann in 1928. Later, wars accelerated the study of game theory, there are many developments that contributed to the advancement of game theory, many problems of optimum appeared in economic development process. Scientists applied mathematic methods to studying game theory to make the theory more profound and perfect. The axiomatic structure of game theory was nearly complete in 1944. The path of the development of game theory started from finite to infinite, from two players to many players, from expressing gains with quantity to showing the ending of game theory with abstract result, and from certainty problems to random problems. Thus development of game theory is closely related to the economic development. In recent years, the research on the non-differentiability of Shapley value posed by Belgian Mertens is one of the advanced studies in game theory.

  13. Nonrelativistic superstring theories

    International Nuclear Information System (INIS)

    Kim, Bom Soo

    2007-01-01

    We construct a supersymmetric version of the critical nonrelativistic bosonic string theory [B. S. Kim, Phys. Rev. D 76, 106007 (2007).] with its manifest global symmetry. We introduce the anticommuting bc conformal field theory (CFT) which is the super partner of the βγ CFT. The conformal weights of the b and c fields are both 1/2. The action of the fermionic sector can be transformed into that of the relativistic superstring theory. We explicitly quantize the theory with manifest SO(8) symmetry and find that the spectrum is similar to that of type IIB superstring theory. There is one notable difference: the fermions are nonchiral. We further consider noncritical generalizations of the supersymmetric theory using the superspace formulation. There is an infinite range of possible string theories similar to the supercritical string theories. We comment on the connection between the critical nonrelativistic string theory and the lightlike linear dilaton theory

  14. Nonrelativistic closed string theory

    International Nuclear Information System (INIS)

    Gomis, Jaume; Ooguri, Hirosi

    2001-01-01

    We construct a Galilean invariant nongravitational closed string theory whose excitations satisfy a nonrelativistic dispersion relation. This theory can be obtained by taking a consistent low energy limit of any of the conventional string theories, including the heterotic string. We give a finite first order worldsheet Hamiltonian for this theory and show that this string theory has a sensible perturbative expansion, interesting high energy behavior of scattering amplitudes and a Hagedorn transition of the thermal ensemble. The strong coupling duals of the Galilean superstring theories are considered and are shown to be described by an eleven-dimensional Galilean invariant theory of light membrane fluctuations. A new class of Galilean invariant nongravitational theories of light-brane excitations are obtained. We exhibit dual formulations of the strong coupling limits of these Galilean invariant theories and show that they exhibit many of the conventional dualities of M theory in a nonrelativistic setting

  15. Strong coupling transmutation of Yukawa theory

    International Nuclear Information System (INIS)

    Chiang, C.C.; Chiu, C.B.; Sudarshan, E.C.G.

    1981-01-01

    In the strong coupling limit, it is shown that the Yukawa-type theory can be made to undergo a transmutation into an attractive separable potential theory, provided a single state is removed from the spectrum in the lowest nontrivial sector and the states at infinity which include a continuum in the next sector. If these states are not removed, the two theories are distinct. It is suggested that the full equivalence and the renormalization of four-fermion theories need further examination. (orig.)

  16. [Immunological theory of senescence].

    Science.gov (United States)

    Drela, Nadzieja

    2014-01-01

    Senescence can result from decreased potential of the immune system to respond to foreign and self antigens. The most common effect is the inhibition to destroy dying and cancer cells and the decrease of the immune response to pathogens. Aging is closely related to inflammatory phenotype, which facilitate the development of age-related diseases. The mammal immune system is highly organized and adapted to react to a wide range of antigens. According to the immunological theory, the causative agents of senescence are multilevel changes of development and functions of immune cells. Some of changes can be beneficial for the maintenance of homeostasis and lifespan in continuously changing endogenous environment and immune history of the organism.

  17. Gauge theory loop operators and Liouville theory

    International Nuclear Information System (INIS)

    Drukker, Nadav; Teschner, Joerg

    2009-10-01

    We propose a correspondence between loop operators in a family of four dimensional N=2 gauge theories on S 4 - including Wilson, 't Hooft and dyonic operators - and Liouville theory loop operators on a Riemann surface. This extends the beautiful relation between the partition function of these N=2 gauge theories and Liouville correlators found by Alday, Gaiotto and Tachikawa. We show that the computation of these Liouville correlators with the insertion of a Liouville loop operator reproduces Pestun's formula capturing the expectation value of a Wilson loop operator in the corresponding gauge theory. We prove that our definition of Liouville loop operators is invariant under modular transformations, which given our correspondence, implies the conjectured action of S-duality on the gauge theory loop operators. Our computations in Liouville theory make an explicit prediction for the exact expectation value of 't Hooft and dyonic loop operators in these N=2 gauge theories. The Liouville loop operators are also found to admit a simple geometric interpretation within quantum Teichmueller theory as the quantum operators representing the length of geodesics. We study the algebra of Liouville loop operators and show that it gives evidence for our proposal as well as providing definite predictions for the operator product expansion of loop operators in gauge theory. (orig.)

  18. Identity theory and personality theory: mutual relevance.

    Science.gov (United States)

    Stryker, Sheldon

    2007-12-01

    Some personality psychologists have found a structural symbolic interactionist frame and identity theory relevant to their work. This frame and theory, developed in sociology, are first reviewed. Emphasized in the review are a multiple identity conception of self, identities as internalized expectations derived from roles embedded in organized networks of social interaction, and a view of social structures as facilitators in bringing people into networks or constraints in keeping them out, subsequently, attention turns to a discussion of the mutual relevance of structural symbolic interactionism/identity theory and personality theory, looking to extensions of the current literature on these topics.

  19. Towards a theory of spacetime theories

    CERN Document Server

    Schiemann, Gregor; Scholz, Erhard

    2017-01-01

    This contributed volume is the result of a July 2010 workshop at the University of Wuppertal Interdisciplinary Centre for Science and Technology Studies which brought together world-wide experts from physics, philosophy and history, in order to address a set of questions first posed in the 1950s: How do we compare spacetime theories? How do we judge, objectively, which is the “best” theory? Is there even a unique answer to this question? The goal of the workshop, and of this book, is to contribute to the development of a meta-theory of spacetime theories. Such a meta-theory would reveal insights about specific spacetime theories by distilling their essential similarities and differences, deliver a framework for a class of theories that could be helpful as a blueprint to build other meta-theories, and provide a higher level viewpoint for judging which theory most accurately describes nature. But rather than drawing a map in broad strokes, the focus is on particularly rich regions in the “space of spaceti...

  20. Gauge theory loop operators and Liouville theory

    Energy Technology Data Exchange (ETDEWEB)

    Drukker, Nadav [Humboldt Univ. Berlin (Germany). Inst. fuer Physik; Gomis, Jaume; Okuda, Takuda [Perimeter Inst. for Theoretical Physics, Waterloo, ON (Canada); Teschner, Joerg [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

    2009-10-15

    We propose a correspondence between loop operators in a family of four dimensional N=2 gauge theories on S{sup 4} - including Wilson, 't Hooft and dyonic operators - and Liouville theory loop operators on a Riemann surface. This extends the beautiful relation between the partition function of these N=2 gauge theories and Liouville correlators found by Alday, Gaiotto and Tachikawa. We show that the computation of these Liouville correlators with the insertion of a Liouville loop operator reproduces Pestun's formula capturing the expectation value of a Wilson loop operator in the corresponding gauge theory. We prove that our definition of Liouville loop operators is invariant under modular transformations, which given our correspondence, implies the conjectured action of S-duality on the gauge theory loop operators. Our computations in Liouville theory make an explicit prediction for the exact expectation value of 't Hooft and dyonic loop operators in these N=2 gauge theories. The Liouville loop operators are also found to admit a simple geometric interpretation within quantum Teichmueller theory as the quantum operators representing the length of geodesics. We study the algebra of Liouville loop operators and show that it gives evidence for our proposal as well as providing definite predictions for the operator product expansion of loop operators in gauge theory. (orig.)

  1. What genre theory does

    DEFF Research Database (Denmark)

    Andersen, Jack

    2015-01-01

    Purpose To provide a small overview of genre theory and its associated concepts and to show how genre theory has had its antecedents in certain parts of the social sciences and not in the humanities. Findings The chapter argues that the explanatory force of genre theory may be explained with its...... emphasis on everyday genres, de facto genres. Originality/value By providing an overview of genre theory, the chapter demonstrates the wealth and richness of forms of explanations in genre theory....

  2. Why string theory?

    CERN Document Server

    Conlon, Joseph

    2016-01-01

    Is string theory a fraud or one of the great scientific advances? Why do so many physicists work on string theory if it cannot be tested? This book provides insight into why such a theory, with little direct experimental support, plays such a prominent role in theoretical physics. The book gives a modern and accurate account of string theory and science, explaining what string theory is, why it is regarded as so promising, and why it is hard to test.

  3. Teaching Theory X and Theory Y in Organizational Communication

    Science.gov (United States)

    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…

  4. Density functional theory

    International Nuclear Information System (INIS)

    Freyss, M.

    2015-01-01

    This chapter gives an introduction to first-principles electronic structure calculations based on the density functional theory (DFT). Electronic structure calculations have a crucial importance in the multi-scale modelling scheme of materials: not only do they enable one to accurately determine physical and chemical properties of materials, they also provide data for the adjustment of parameters (or potentials) in higher-scale methods such as classical molecular dynamics, kinetic Monte Carlo, cluster dynamics, etc. Most of the properties of a solid depend on the behaviour of its electrons, and in order to model or predict them it is necessary to have an accurate method to compute the electronic structure. DFT is based on quantum theory and does not make use of any adjustable or empirical parameter: the only input data are the atomic number of the constituent atoms and some initial structural information. The complicated many-body problem of interacting electrons is replaced by an equivalent single electron problem, in which each electron is moving in an effective potential. DFT has been successfully applied to the determination of structural or dynamical properties (lattice structure, charge density, magnetisation, phonon spectra, etc.) of a wide variety of solids. Its efficiency was acknowledged by the attribution of the Nobel Prize in Chemistry in 1998 to one of its authors, Walter Kohn. A particular attention is given in this chapter to the ability of DFT to model the physical properties of nuclear materials such as actinide compounds. The specificities of the 5f electrons of actinides will be presented, i.e., their more or less high degree of localisation around the nuclei and correlations. The limitations of the DFT to treat the strong 5f correlations are one of the main issues for the DFT modelling of nuclear fuels. Various methods that exist to better treat strongly correlated materials will finally be presented. (author)

  5. Quantum theory in vector bundles

    International Nuclear Information System (INIS)

    Mayer, M.E.

    1986-01-01

    This paper describes a framework capable of accomodating quantum gauge theory (QGT), based on recent insights on the cohomological interpretation of ghosts, BRS-transformations, anomalies, and Schwinger terms. The hope is that the approach will lead to a trial marriage of quantum theory and gravity. Some points that are stressed are: nonabelian QGT is subtler than QED; in spite of their BRS-variance, the Yang-Mills potential together with the ghost-form are needed in addition to the field theory; the ghost form together with their Lagrange multiplier in a Lagrangian formalism makes its appearance through the BRS cohomology; and, in QGT one can treat the connection form, the curvature form and the ghost form in one of several ways

  6. PAN AIR - A Computer Program for Predicting Subsonic or Supersonic Linear Potential Flows about Arbitrary Configurations Using a Higher Order Panel Method. Volume I. Theory Document (Version 1.0)

    Science.gov (United States)

    1980-04-15

    1.4.104) C Second, using intergration by parts (with all subscripts modulo 3):ij+2M NN N f M (CM-1) nj(C)N d( (Cj+2)M(nj+2) - (Cj+I)M (nj+l)N (j+1 - +2 (CM...the horizontal line, the potential approaches values 0 and 0’ on the two exterior surfaces. But as the surface and its image approach each other, the

  7. Quantal density functional theory. 2. ed.

    International Nuclear Information System (INIS)

    Sahni, Viraht

    2016-01-01

    This book is on quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The time-independent QDFT constitutes a special case. The 2 nd edition describes the further development of the theory, and extends it to include the presence of an external magnetostatic field. The theory is based on the 'quantal Newtonian' second and first laws for the individual electron. These laws are in terms of 'classical' fields that pervade all space, and their quantal sources. The fields are separately representative of the electron correlations that must be accounted for in local potential theory. Recent developments show that irrespective of the type of external field the electrons are subject to, the only correlations beyond those due to the Pauli exclusion principle and Coulomb repulsion that need be considered are solely of the correlation-kinetic effects. Foundational to QDFT, the book describes Schroedinger theory from the new perspective of the single electron in terms of the 'quantal Newtonian' laws. Hohenberg-Kohn density functional theory (DFT), new understandings of the theory and its extension to the presence of an external uniform magnetostatic field are described. The physical interpretation via QDFT, in terms of electron correlations, of Kohn-Sham DFT, approximations to it and Slater theory are provided.

  8. Quantal density functional theory. 2. ed.

    Energy Technology Data Exchange (ETDEWEB)

    Sahni, Viraht

    2016-07-01

    This book is on quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The time-independent QDFT constitutes a special case. The 2{sup nd} edition describes the further development of the theory, and extends it to include the presence of an external magnetostatic field. The theory is based on the 'quantal Newtonian' second and first laws for the individual electron. These laws are in terms of 'classical' fields that pervade all space, and their quantal sources. The fields are separately representative of the electron correlations that must be accounted for in local potential theory. Recent developments show that irrespective of the type of external field the electrons are subject to, the only correlations beyond those due to the Pauli exclusion principle and Coulomb repulsion that need be considered are solely of the correlation-kinetic effects. Foundational to QDFT, the book describes Schroedinger theory from the new perspective of the single electron in terms of the 'quantal Newtonian' laws. Hohenberg-Kohn density functional theory (DFT), new understandings of the theory and its extension to the presence of an external uniform magnetostatic field are described. The physical interpretation via QDFT, in terms of electron correlations, of Kohn-Sham DFT, approximations to it and Slater theory are provided.

  9. Direction: unified theory of interactions

    International Nuclear Information System (INIS)

    Valko, P.

    1987-01-01

    Briefly characterized are the individual theories, namely, the general relativity theory, the Kaluza-Klein theory, the Weyl theory, the unified theory of electromagnetic and weak interactions, the supergravity theory, and the superstring theory. The history is recalled of efforts aimed at creating a unified theory of interactions, and future prospects are outlined. (M.D.). 2 figs

  10. Building theory through design

    DEFF Research Database (Denmark)

    Markussen, Thomas

    2017-01-01

    This chapter deals with a fundamental matter of concern in research through design: how can design work lead to the building of new theory? Controversy exists about the balance between theory and design work in research through design. While some researchers see theory production as the scientific...... hallmark of this type of research, others argue for design work being the primary achievement, with theory serving the auxiliary function of inspiring new designs. This paper demonstrates how design work and theory can be appreciated as two equally important outcomes of research through design. To set...... the scene, it starts out by briefly examining ideas on this issue presented in existing research literature. Hereafter, it introduces three basic forms in which design work can lead to theory that is referred to as extending theories, scaffolding theories and blending theories. Finally, it is discussed how...

  11. Generalizability Theory and Classical Test Theory

    Science.gov (United States)

    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…

  12. Generalizability theory and item response theory

    NARCIS (Netherlands)

    Glas, Cornelis A.W.; Eggen, T.J.H.M.; Veldkamp, B.P.

    2012-01-01

    Item response theory is usually applied to items with a selected-response format, such as multiple choice items, whereas generalizability theory is usually applied to constructed-response tasks assessed by raters. However, in many situations, raters may use rating scales consisting of items with a

  13. String field theory

    International Nuclear Information System (INIS)

    Kaku, M.

    1987-01-01

    In this article, the authors summarize the rapid progress in constructing string field theory actions, such as the development of the covariant BRST theory. They also present the newer geometric formulation of string field theory, from which the BRST theory and the older light cone theory can be derived from first principles. This geometric formulation allows us to derive the complete field theory of strings from two geometric principles, in the same way that general relativity and Yang-Mills theory can be derived from two principles based on global and local symmetry. The geometric formalism therefore reduces string field theory to a problem of finding an invariant under a new local gauge group they call the universal string group (USG). Thus, string field theory is the gauge theory of the universal string group in much the same way that Yang-Mills theory is the gauge theory of SU(N). The geometric formulation places superstring theory on the same rigorous group theoretical level as general relativity and gauge theory

  14. Effective quantum field theories

    International Nuclear Information System (INIS)

    Georgi, H.M.

    1993-01-01

    The most appropriate description of particle interactions in the language of quantum field theory depends on the energy at which the interactions are studied; the description is in terms of an ''effective field theory'' that contains explicit reference only to those particles that are actually important at the energy being studied. The various themes of the article are: local quantum field theory, quantum electrodynamics, new physics, dimensional parameters and renormalizability, socio-dynamics of particle theory, spontaneously broken gauge theories, scale dependence, grand unified and effective field theories. 2 figs

  15. The Grounded Theory Bookshelf

    Directory of Open Access Journals (Sweden)

    Vivian B. Martin, Ph.D.

    2005-03-01

    Full Text Available Bookshelf will provide critical reviews and perspectives on books on theory and methodology of interest to grounded theory. This issue includes a review of Heaton’s Reworking Qualitative Data, of special interest for some of its references to grounded theory as a secondary analysis tool; and Goulding’s Grounded Theory: A practical guide for management, business, and market researchers, a book that attempts to explicate the method and presents a grounded theory study that falls a little short of the mark of a fully elaborated theory.Reworking Qualitative Data, Janet Heaton (Sage, 2004. Paperback, 176 pages, $29.95. Hardcover also available.

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

    Energy Technology Data Exchange (ETDEWEB)

    Bern, Z. (Los Alamos National Lab., NM (United States)); Dunbar, D.C. (Liverpool Univ. (United Kingdom))

    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.

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

    International Nuclear Information System (INIS)

    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

  18. On quantum potential dynamics

    International Nuclear Information System (INIS)

    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. (paper)

  19. Rigour and grounded theory.

    Science.gov (United States)

    Cooney, Adeline

    2011-01-01

    This paper explores ways to enhance and demonstrate rigour in a grounded theory study. Grounded theory is sometimes criticised for a lack of rigour. Beck (1993) identified credibility, auditability and fittingness as the main standards of rigour for qualitative research methods. These criteria were evaluated for applicability to a Straussian grounded theory study and expanded or refocused where necessary. The author uses a Straussian grounded theory study (Cooney, In press) to examine how the revised criteria can be applied when conducting a grounded theory study. Strauss and Corbin (1998b) criteria for judging the adequacy of a grounded theory were examined in the context of the wider literature examining rigour in qualitative research studies in general and grounded theory studies in particular. A literature search for 'rigour' and 'grounded theory' was carried out to support this analysis. Criteria are suggested for enhancing and demonstrating the rigour of a Straussian grounded theory study. These include: cross-checking emerging concepts against participants' meanings, asking experts if the theory 'fit' their experiences, and recording detailed memos outlining all analytical and sampling decisions. IMPLICATIONS FOR RESEARCH PRACTICE: The criteria identified have been expressed as questions to enable novice researchers to audit the extent to which they are demonstrating rigour when writing up their studies. However, it should not be forgotten that rigour is built into the grounded theory method through the inductive-deductive cycle of theory generation. Care in applying the grounded theory methodology correctly is the single most important factor in ensuring rigour.

  20. Vibrational Fingerprints of Low-Lying Pt(n)P(2n) (n = 1-5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces.

    Science.gov (United States)

    Jedidi, Abdesslem; Li, Rui; Fornasiero, Paolo; Cavallo, Luigi; Carbonniere, Philippe

    2015-12-03

    Vibrational fingerprints of small Pt(n)P(2n) (n = 1-5) clusters were computed from their low-lying structures located from a global exploration of their DFT potential energy surfaces with the GSAM code. Five DFT methods were assessed from the CCSD(T) wavenumbers of PtP2 species and CCSD relative energies of Pt2P4 structures. The eight first Pt(n)P(2n) isomers found are reported. The vibrational computations reveal (i) the absence of clear signatures made by overtone or combination bands due to very weak mechanical and electrical anharmonicities and (ii) some significant and recurrent vibrational fingerprints in correlation with the different PP bonding situations in the Pt(n)P(2n) structures.

  1. The Female Voice: Applications to Bowen's Family Systems Theory.

    Science.gov (United States)

    Knudson-Martin, Carmen

    1994-01-01

    Responds to calls from feminist scholars to address potential biases against women in theories of family therapy. Summarizes findings from studies of female development and integrates findings into expanded model of Bowen's family systems theory. Includes case example comparing expanded model with traditional application of Bowen's theory.…

  2. PUTTING COMMUNICATION FRONT AND CENTER IN INSTITUTIONAL THEORY AND ANALYSIS

    NARCIS (Netherlands)

    Cornelissen, J.P.; Durand, R.; Fiss, P.C.; Lammers, J.C.; Vaara, E.

    2015-01-01

    We conceptualize the roots of cognitive, linguistic, and communicative theories of institutions and outline the promise and potential of a stronger communication focus for institutional theory. In particular, we outline a theoretical approach that puts communication at the heart of theories of

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

    Science.gov (United States)

    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…

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

    Science.gov (United States)

    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.…

  5. Higher spin gauge theories

    CERN Document Server

    Henneaux, Marc; Vasiliev, Mikhail A

    2017-01-01

    Symmetries play a fundamental role in physics. Non-Abelian gauge symmetries are the symmetries behind theories for massless spin-1 particles, while the reparametrization symmetry is behind Einstein's gravity theory for massless spin-2 particles. In supersymmetric theories these particles can be connected also to massless fermionic particles. Does Nature stop at spin-2 or can there also be massless higher spin theories. In the past strong indications have been given that such theories do not exist. However, in recent times ways to evade those constraints have been found and higher spin gauge theories have been constructed. With the advent of the AdS/CFT duality correspondence even stronger indications have been given that higher spin gauge theories play an important role in fundamental physics. All these issues were discussed at an international workshop in Singapore in November 2015 where the leading scientists in the field participated. This volume presents an up-to-date, detailed overview of the theories i...

  6. Covariant Noncommutative Field Theory

    Energy Technology Data Exchange (ETDEWEB)

    Estrada-Jimenez, S [Licenciaturas en Fisica y en Matematicas, Facultad de Ingenieria, Universidad Autonoma de Chiapas Calle 4a Ote. Nte. 1428, Tuxtla Gutierrez, Chiapas (Mexico); Garcia-Compean, H [Departamento de Fisica, Centro de Investigacion y de Estudios Avanzados del IPN P.O. Box 14-740, 07000 Mexico D.F., Mexico and Centro de Investigacion y de Estudios Avanzados del IPN, Unidad Monterrey Via del Conocimiento 201, Parque de Investigacion e Innovacion Tecnologica (PIIT) Autopista nueva al Aeropuerto km 9.5, Lote 1, Manzana 29, cp. 66600 Apodaca Nuevo Leon (Mexico); Obregon, O [Instituto de Fisica de la Universidad de Guanajuato P.O. Box E-143, 37150 Leon Gto. (Mexico); Ramirez, C [Facultad de Ciencias Fisico Matematicas, Universidad Autonoma de Puebla, P.O. Box 1364, 72000 Puebla (Mexico)

    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.

  7. Theory of calorimetry

    CERN Document Server

    Zielenkiewicz, Wojciech

    2004-01-01

    The purpose of this book is to give a comprehensive description of the theoretical fundamentals of calorimetry. The considerations are based on the relations deduced from the laws and general equations of heat exchange theory and steering theory.

  8. Covariant Noncommutative Field Theory

    International Nuclear Information System (INIS)

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

    2008-01-01

    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

  9. Stabilizing bottomless action theories

    International Nuclear Information System (INIS)

    Greensite, J.; Halpern, M.B.

    1983-12-01

    The authors show how to construct the Euclidean quantum theory corresponding to classical actions which are unbounded from below. The method preserves the classical limit, the large-N limit, and the perturbative expansion of the unstabilized theories. (Auth.)

  10. Algebraic conformal field theory

    International Nuclear Information System (INIS)

    Fuchs, J.; Nationaal Inst. voor Kernfysica en Hoge-Energiefysica

    1991-11-01

    Many conformal field theory features are special versions of structures which are present in arbitrary 2-dimensional quantum field theories. So it makes sense to describe 2-dimensional conformal field theories in context of algebraic theory of superselection sectors. While most of the results of the algebraic theory are rather abstract, conformal field theories offer the possibility to work out many formulae explicitly. In particular, one can construct the full algebra A-bar of global observables and the endomorphisms of A-bar which represent the superselection sectors. Some explicit results are presented for the level 1 so(N) WZW theories; the algebra A-bar is found to be the enveloping algebra of a Lie algebra L-bar which is an extension of the chiral symmetry algebra of the WZW theory. (author). 21 refs., 6 figs

  11. The theory of remainders

    CERN Document Server

    Rothbart, Andrea

    2012-01-01

    An imaginative introduction to number theory and abstract algebra, this unique approach employs a pair of fictional characters whose dialogues explain theories and demonstrate applications in terms of football scoring, chess moves, and more.

  12. Economic theories of dictatorship

    OpenAIRE

    Alexandre Debs

    2010-01-01

    This article reviews recent advances in economic theories of dictatorships and their lessons for the political stability and economic performance of dictatorships. It reflects on the general usefulness of economic theories of dictatorship, with an application to foreign relations.

  13. Plasma kinetic theory

    International Nuclear Information System (INIS)

    Elliott, J.A.

    1993-01-01

    Plasma kinetic theory is discussed and a comparison made with the kinetic theory of gases. The plasma is described by a modified set of fluid equations and it is shown how these fluid equations can be derived. (UK)

  14. Inflationary string theory?

    Indian Academy of Sciences (India)

    strongly motivate a detailed search for inflation within string theory, although it has ... between string theory and observations provides a strong incentive for ..... sonably be expected to arise for any system having very many degrees of freedom.

  15. Field theory and strings

    International Nuclear Information System (INIS)

    Bonara, L.; Cotta-Ramusino, P.; Rinaldi, M.

    1987-01-01

    It is well-known that type I and heterotic superstring theories have a zero mass spectrum which correspond to the field content of N=1 supergravity theory coupled to supersymmetric Yang-Mills theory in 10-D. The authors study the field theory ''per se'', in the hope that simple consistency requirements will determine the theory completely once one knows the field content inherited from string theory. The simplest consistency requirements are: N=1 supersymmetry; and absence of chiral anomalies. This is what the authors discuss in this paper here leaving undetermined the question of the range of validity of the resulting field theory. As is known, a model of N=1 supergravity (SUGRA) coupled to supersymmetric Yang-Mills (SYM) theory was known in the form given by Chapline and Manton. The coupling of SUGRA to SYM was determined by the definition of the ''field strength'' 3-form H in this paper

  16. Introduction to percolation theory

    CERN Document Server

    Stauffer, Dietrich

    1991-01-01

    Percolation theory deals with clustering, criticallity, diffusion, fractals, phase transitions and disordered systems. This book covers the basic theory for the graduate, and also professionals dealing with it for the first time

  17. Making HCI Theory Work

    DEFF Research Database (Denmark)

    Clemmensen, Torkil; Kaptelinin, Victor; Nardi, Bonnie

    2016-01-01

    different ways of using activity theory: (1) analysing unique features, principles, and problematic aspects of the theory; (2) identifying domain-specific requirements for new theoretical tools; (3) developing new conceptual accounts of issues in the field of HCI; (4) guiding and supporting empirical...... analyses of HCI phenomena; and (5) providing new design illustrations, claims, and guidelines. We conclude that HCI researchers are not only users of imported theory, but also theory-makers who adapt and develop theory for different purposes.......This paper reports a study of the use of activity theory in human–computer interaction (HCI) research. We analyse activity theory in HCI since its first appearance about 25 years ago. Through an analysis and meta-synthesis of 109 selected HCI activity theory papers, we created a taxonomy of 5...

  18. Towards a Theory of Becoming

    DEFF Research Database (Denmark)

    Weik, E.; Hernes, T.

    2007-01-01

    that are central to Whitehead’s work, which we refer to in this paper as dimensions for a theory of organizational be-coming. First, the dimension of actuality and potentiality, which Whitehead defined as an ontological principle governing all processes. The basic tenet is that nothing can just exist somewhere...... in timespace without also harbouring po-tentiality elsewhere in timespace. This dimension is fundamental to Whitehead’s conceptualization of processes in general. A second dimension that we build on is what we define as concrete experience versus abstraction, which is a “sense-making” dimension that we find...

  19. The effective nuclear potential

    International Nuclear Information System (INIS)

    Skyrme, T.H.R.

    1994-01-01

    An empirical analyses is made of the mean effective internucleon potential required in the shell-model description of nuclei, allowing for the presence of many-body effects as suggested by current theory. A consistent description is found in which the effective two-body interaction acts almost entirely in even states, and the many-body effects are simulated by a repulsive three-body contact interaction. The strength of the two-body interaction is consistent with that expressed by the free scattering matrix of the two-nucleon system, and that of the three-body interaction with the 'rearrangement energy' calculated in the many-body theory. (author). 21 refs, 2 figs, 7 tabs

  20. The superquantum theory. Candidate for the theory of everything. 2. ed.

    International Nuclear Information System (INIS)

    Bulut, Shevkinaz; Gorgels, Arno

    2008-05-01

    The following topics are dealt with: The search for the universal concept of the world formula, starting of the new physics era by the superquantum theory, number distance and potential field, set theory, the possible solution of the century problem of Cantor, gravitation, derivation of the imaginary unit j 2 =-1, background noise, eigenspaces, unification of the natural forces. (HSI)