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Sample records for potential theory

  1. Potential theory of radiation

    NASA Technical Reports Server (NTRS)

    Chiu, Huei-Huang

    1989-01-01

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

  2. Scattering theory for arbitrary potentials

    SciTech Connect

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

    2005-09-15

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

  3. Noncommutative potential theory: A survey

    NASA Astrophysics Data System (ADS)

    Cipriani, Fabio

    2016-07-01

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

  4. Potential Theory for Directed Networks

    PubMed Central

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

    2013-01-01

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

  5. New methods in potential theory

    NASA Astrophysics Data System (ADS)

    Kondratyev, B. P.

    2011-09-01

    A theory of equigravitating bodies by which external force fields of volumetric axially symmetric figures can be represented by unitary integrals is developed. This theory is being developed in three directions. The first is connected with the proof of the existence of equigravitating line segments. Such line segments can have both real and imaginary distributions of density; however, the mass and external potential remain real values. The ends of line segments coincide with special points (these are cusp points on the surfaces or special points of the analytical continuation of the external potential inside the body). At two special points, the body has only one line equigravitating segment, otherwise the line segments are compound or form equigravitating "skeletons." At the isolated special points, external gravitational fields can be presented by a set of line segments and mass points. The second direction is based on a representation of the external gravitational field of volumetric axially symmetric figures with an equator plane by means of potentials of flat round disks. Such disks are obtained on the line segments with symmetric density distributions. The return is always true: for homogeneous or any nonuniform round disk, it is possible to find an equigravitating line segment. It manages to construct chains of "spheroid-disk-line segment" equigravitating bodies. The third direction of this theory is connected with the development and expansion on the scope of the method of confocal transformations. This method is modified and applied not only to continuous homogeneous ellipsoids, but also to non-uniform stratified ellipsoids with a stratification of the general type, as well as to homogeneous and nonuniform shells. Any elementary or thick ellipsoidal shells (and continuous nonuniform stratified ellipsoids) connected by special confocal transformations equigravitate each other.

  6. Perturbation Theory for Superfluid in Nonuniform Potential

    NASA Astrophysics Data System (ADS)

    Koshida, Shinji; Kato, Yusuke

    2016-05-01

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

  7. Search for tracker potentials in quintessence theory

    NASA Astrophysics Data System (ADS)

    Johri, Vinod B.

    2002-12-01

    We report a significant finding in quintessence theory that scalar fields with tracker potentials have a model-independent scaling behaviour in the expanding universe. So far, widely discussed exponential, power law or hyperbolic potentials can simply mimic the tracking behaviour over a limited range of redshift. A new version of the tracker field theory is proposed and it is shown that in the small redshift range where the variation of the tracking parameter ɛ may be taken to be negligible, the differential equation of generic potentials leads to hyperbolic sine and hyperbolic cosine potentials which may approximate a tracker field in the present-day universe. We have plotted the variation of the tracker potential and the equation of state of the tracker field as a function of the redshift z for the model-independent relation derived from tracker field theory; we have also plotted the variation of V(Φ) in terms of the scalar field Φ for the chosen hyperbolic cosine function and have compared it with the curves obtained by the reconstruction of V(Φ) from real observational data from the supernovae.

  8. General Potential Theory of Arbitrary Wing Sections

    NASA Technical Reports Server (NTRS)

    Theodorsen, T.; Garrick, I. E.

    1979-01-01

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

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

    NASA Technical Reports Server (NTRS)

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

    1978-01-01

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

  10. Theory of scattering by complex potentials

    SciTech Connect

    Thylwe, K.; Froeman, N.

    1983-10-15

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

  11. The elliptic wing based on the potential theory

    NASA Technical Reports Server (NTRS)

    Krienes, Klaus

    1941-01-01

    This article is intended as a contribution to the theory of the lifting surface. The aerodynamics of the elliptic wing in straight and oblique flow are explored on the basis of potential theory. The foundation of the calculation is the linearized theory of the acceleration potential in which all small quantities of higher order are disregarded.

  12. Nucleon Optical Potential in Brueckner Theory

    SciTech Connect

    Haider, Wasi

    2008-10-13

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

  13. Effective potential in density matrix functional theory.

    PubMed

    Nagy, A; Amovilli, C

    2004-10-01

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

  14. General Potential Theory of Arbitrary Wing Section

    NASA Technical Reports Server (NTRS)

    Theodorsen, T; Garrick, I E

    1934-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Pribram-Jones, Aurora

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

  16. Nonisentropic unsteady three dimensional small disturbance potential theory

    NASA Technical Reports Server (NTRS)

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

    1986-01-01

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

  17. Unsteady compressible potential flow around lifting bodies - General theory.

    NASA Technical Reports Server (NTRS)

    Morino, L.

    1973-01-01

    The general theory of potential aerodynamic flow around a lifting body having arbitrary shape and motion is presented. By using the Green's function method, an integral representation for the velocity potential is obtained for both supersonic and subsonic flow. This representation reduces properly to the lifting surface theories as well as to other classical mathematical formulas. Under small perturbation assumption, the potential at any point P in the field depends only upon the values of the potential and its normal derivative on the surface of the body. Hence, if the point P approaches the surface of the body, the representation reduces to an integrodifferential equation relating the potential and its normal derivative on the surface of the body.

  18. Static potential in a topologically massive Born-Infeld theory

    NASA Astrophysics Data System (ADS)

    Gaete, Patricio

    2004-03-01

    For a (2+1)-dimensional topologically massive Born-Infeld theory, we compute the interaction potential within the structure of the gauge-invariant but path-dependent variables formalism. The result is equivalent to that of QED3 with a Thirring interaction term among fermions, in the short distance regime.

  19. Symmetry preserving optimised effective potential theory (application to atoms)

    NASA Astrophysics Data System (ADS)

    Theophilou, Andreas K.; Papaconstantinou, Petros G.; Glushkov, Vitaly

    2006-02-01

    In this paper, general symmetry properties of physical systems are used in order to produce a mapping of the external potential of a many electron system to its optimized effective potential (OEP). The so derived effective potential is used to calculate the OEP ground state energies and spin orbitals. Applications are made to atoms and ions and the results are compared to those of the exact Hartree-Fock approximation. The relative deviations from the exact HF theory (triangleE/E) are of the order of 10-4. The same holds for molecules. One of the features of the present theory is that the many electron wave functions derived by the present method, transform according to the irreducible representations of the exact states.

  20. Time-dependent potential-functional embedding theory

    SciTech Connect

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

    2014-03-28

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

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

    SciTech Connect

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

    2009-09-15

    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. A General Theory of Unsteady Compressible Potential Aerodynamics

    NASA Technical Reports Server (NTRS)

    Morino, L.

    1974-01-01

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

  3. Generating functionals for quantum field theories with random potentials

    NASA Astrophysics Data System (ADS)

    Jain, Mudit; Vanchurin, Vitaly

    2016-01-01

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

  4. Density functional theory based generalized effective fragment potential method

    SciTech Connect

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

    2014-06-28

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

  5. Density functional theory based generalized effective fragment potential method.

    PubMed

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

    2014-06-28

    We present a generalized Kohn-Sham (KS) density functional theory (DFT) based effective fragment potential (EFP2-DFT) method for the treatment of solvent effects. Similar to the original Hartree-Fock (HF) based potential with fitted parameters for water (EFP1) and the generalized HF based potential (EFP2-HF), EFP2-DFT includes electrostatic, exchange-repulsion, polarization, and dispersion potentials, which are generated for a chosen DFT functional for a given isolated molecule. The method does not have fitted parameters, except for implicit parameters within a chosen functional and the dispersion correction to the potential. The electrostatic potential is modeled with a multipolar expansion at each atomic center and bond midpoint using Stone's distributed multipolar analysis. The exchange-repulsion potential between two fragments is composed of the overlap and kinetic energy integrals and the nondiagonal KS matrices in the localized molecular orbital basis. The polarization potential is derived from the static molecular polarizability. The dispersion potential includes the intermolecular D3 dispersion correction of Grimme et al. [J. Chem. Phys. 132, 154104 (2010)]. The potential generated from the CAMB3LYP functional has mean unsigned errors (MUEs) with respect to results from coupled cluster singles, doubles, and perturbative triples with a complete basis set limit (CCSD(T)/CBS) extrapolation, of 1.7, 2.2, 2.0, and 0.5 kcal/mol, for the S22, water-benzene clusters, water clusters, and n-alkane dimers benchmark sets, respectively. The corresponding EFP2-HF errors for the respective benchmarks are 2.41, 3.1, 1.8, and 2.5 kcal/mol. Thus, the new EFP2-DFT-D3 method with the CAMB3LYP functional provides comparable or improved results at lower computational cost and, therefore, extends the range of applicability of EFP2 to larger system sizes. PMID:24985612

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

    NASA Astrophysics Data System (ADS)

    Nuntaplook, Umaporn

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

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

    PubMed

    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. PMID:23679427

  8. The potential and flux landscape theory of evolution

    NASA Astrophysics Data System (ADS)

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

    2012-08-01

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

  9. Discrete perturbation theory for continuous soft-core potential fluids.

    PubMed

    Cervantes, L A; Jaime-Muñoz, G; Benavides, A L; Torres-Arenas, J; Sastre, F

    2015-03-21

    In this work, we present an equation of state for an interesting soft-core continuous potential [G. Franzese, J. Mol. Liq. 136, 267 (2007)] which has been successfully used to model the behavior of single component fluids that show some water-type anomalies. This equation has been obtained using discrete perturbation theory. It is an analytical expression given in terms of density, temperature, and the set of parameters that characterize the intermolecular interaction. Theoretical results for the vapor-liquid phase diagram and for supercritical pressures are compared with previous and new simulation data and a good agreement is found. This work also clarifies discrepancies between previous Monte Carlo and molecular dynamics simulation results for this potential. PMID:25796255

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

    NASA Technical Reports Server (NTRS)

    Borovsky, J. E.

    1986-01-01

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

  11. Estimations of expectedness and potential surprise in possibility theory

    NASA Technical Reports Server (NTRS)

    Prade, Henri; Yager, Ronald R.

    1992-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Lange, Rutger-Jan

    2012-11-01

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

    mode of convergence absorbed propagator reflected propagator convex domain alternating monotone
  13. The Curriculum Potential of Darwin's Theory of Evolution.

    ERIC Educational Resources Information Center

    Tamir, Pinchas

    1993-01-01

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

  14. Nonisentropic unsteady three dimensional small disturbance potential theory

    NASA Technical Reports Server (NTRS)

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

    1986-01-01

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

  15. Forensic anogenital exam interventions: potential contributions of cognitive appraisal theory.

    PubMed

    Waibel-Duncan, Mary Katherine; Sandier, Howard M

    2002-02-01

    This manuscript proposes that Smith and Lazarus's cognitive appraisal theory offers a useful conceptual guide for exploring the mechanisms underlying psychoeducation's apparent efficacy at reducing children's forensic anogenital exam distress. After presenting an overview of Smith and Lazarus's cognitive emotional relational theory of emotions, the authors suggest how this model of cognition-emotion associations might inform the refinement and evaluation of current preparatory interventions as well as the design of future patient/family education programs. Empirical evidence from the broader pediatric literature and direct observations of children's anogenital exam experiences suggest how cognitive appraisal theory translates into clinical research and practice. Avenues for future research are proposed. PMID:11838519

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

    PubMed

    Takada, Satoshi; Saitoh, Kuniyasu; Hayakawa, Hisao

    2016-07-01

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

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

    NASA Astrophysics Data System (ADS)

    Takada, Satoshi; Saitoh, Kuniyasu; Hayakawa, Hisao

    2016-07-01

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

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

    PubMed

    Huang, Chen

    2016-05-10

    A method for directly patching exchange-correlation (XC) potentials in materials is derived. The electron density of a system is partitioned into subsystem densities by dividing its Kohn-Sham (KS) potential among the subsystems. Inside each subsystem, its projected KS potential is required to become the total system's KS potential. This requirement, together with the nearsightedness principle of electronic matters, ensures that the electronic structures inside subsystems can be good approximations to the total system's electronic structure. The nearsightedness principle also ensures that subsystem densities could be well localized in their regions, making it possible to use high-level methods to invert the XC potentials for subsystem densities. Two XC patching methods are developed. In the local XC patching method, the total system's XC potential is improved in the cluster region. We show that the coupling between a cluster and its environment is important for achieving a fast convergence of the electronic structure in the cluster region. In the global XC patching method, we discuss how to patch the subsystem XC potentials to construct the XC potential in the total system, aiming to scale up high-level quantum mechanics simulations of materials. Proof-of-principle examples are given. PMID:27049843

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

    Energy Science and Technology Software Center (ESTSC)

    2015-03-18

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

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

    SciTech Connect

    2015-03-18

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

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

      USGS Publications Warehouse

      Crovelli, R.A.

      1987-01-01

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

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

      NASA Astrophysics Data System (ADS)

      Le Maire, Pauline; Munschy, Marc

      2016-04-01

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

    3. Perturbation theory for isotropic velocity-dependent potentials: scattering case

      NASA Astrophysics Data System (ADS)

      Jaghoub, Mahmoud

      2010-02-01

      The time-independent Schr"odinger equation with an isotropic velocity-depen-dent potential is considered. Treating the velocity-dependent interaction as a small perturbation we develop analytical formulae for the changes in the scattering phase shifts and wave functions. It is shown that only the zeroth order solution and the perturbing potential are needed to determine the phase shift and wave function corrections. No prior knowledge of the unperturbed scattering states continuum is required. In order to test the validity of our approach we applied it to an exactly solvable model for nucleon-nucleon scattering. The results of the perturbation formalism compare quite well with the those of the exactly solvable model. The developed formalism can be applied in problems concerning pion-nucleon, nucleon-nucleon and electron-atom scattering. It may also be useful in studying the scattering of electrons in semiconductor heterostructures. )

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

      PubMed

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

      2002-05-01

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

    5. Modeling the Pauli potential in the pair density functional theory.

      PubMed

      Amovilli, C; Nagy, A

      2008-11-28

      In the ground state the pair density can be determined by solving a single auxiliary equation of a two-particle problem. A novel method for determining the Pauli potential entering this equation is presented and, starting from a reliable description of the pair density, an analytical expression is derived for atomic systems. Test calculations are presented for Be and isoelectronic C(2+) and O(4+) ions. PMID:19045853

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

      NASA Technical Reports Server (NTRS)

      Stepniewski, W. Z.

      1979-01-01

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

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

      ERIC Educational Resources Information Center

      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…

    8. Theory of two-dimensional potential flow about arbitrary wing sections

      NASA Technical Reports Server (NTRS)

      Gebelein, H

      1939-01-01

      Three general theories treating the potential flow about an arbitrary wing section are discussed in this report. The first theory treats the method of conformal transformation as laid down by Theodorsen and Garrick; the second is a generalization of Birnbaum's theory for moderately thick airfoils; the third is a general investigation of the complex velocity function with particular reference to the relations first discussed by F. Weinig.

    9. A quantum model of exaptation: incorporating potentiality into evolutionary theory.

      PubMed

      Gabora, Liane; Scott, Eric O; Kauffman, Stuart

      2013-09-01

      The phenomenon of preadaptation, or exaptation (wherein a trait that originally evolved to solve one problem is co-opted to solve a new problem) presents a formidable challenge to efforts to describe biological phenomena using a classical (Kolmogorovian) mathematical framework. We develop a quantum framework for exaptation with examples from both biological and cultural evolution. The state of a trait is written as a linear superposition of a set of basis states, or possible forms the trait could evolve into, in a complex Hilbert space. These basis states are represented by mutually orthogonal unit vectors, each weighted by an amplitude term. The choice of possible forms (basis states) depends on the adaptive function of interest (e.g., ability to metabolize lactose or thermoregulate), which plays the role of the observable. Observables are represented by self-adjoint operators on the Hilbert space. The possible forms (basis states) corresponding to this adaptive function (observable) are called eigenstates. The framework incorporates key features of exaptation: potentiality, contextuality, nonseparability, and emergence of new features. However, since it requires that one enumerate all possible contexts, its predictive value is limited, consistent with the assertion that there exists no biological equivalent to "laws of motion" by which we can predict the evolution of the biosphere. PMID:23567156

    10. On the theory of interaction potentials in ionic crystals

      NASA Astrophysics Data System (ADS)

      Acevedo, Roberto; Soto-Bubert, Andrés

      2008-11-01

      The aim of this research work is to report a more comprehensive and detailed study of both, the intermolecular and intramolecular potencial functions with reference to the various families of the elpasolite type crystals. The cohesive energy has been thought as a sum of three terms; the long range (Coulombic), the Born and the van der Waals contributions to the total energy. The Born-Mayer-Buckingham potential1 has been employed in all of these current studies and a number of convergence tests are analyzed from a formal viewpoint. Our work has been focused to the following systems: Cs2NaLnF6, Cs2NaLnCl6, Cs2NaLnBr6, Rb2NaLnF6 and Cs2KLnF6 in the Fm3m space group. A substantial amount of theoretical models have been analyzed and several computing simulations have been undertaken to estimate the reticular energies and the corresponding heat of formation for these crystals. To achieve this goal, a Born-Haber thermodynamic cycle has been introduced in our model. It is shown that the calculated energy values are reasonable and follow the expected trend along the lanthanide series in the periodic chart. We also discuss the advantages and disadvantages of the current and proposed generalized model. The most likely sources for improvement are discussed in detail. New convergence tests as well as some master equations have been introduced to study the various diagonal contributions to the total energy.

    11. Potential energy surface of fluoroxene: experiment and theory.

      PubMed

      Uriarte, Iciar; Écija, Patricia; Spada, Lorenzo; Zabalza, Eneko; Lesarri, Alberto; Basterretxea, Francisco J; Fernández, José A; Caminati, Walther; Cocinero, Emilio J

      2016-02-01

      The potential energy surface (PES) of the general anesthetic fluoroxene (2,2,2-trifluoroethyl vinyl ether) was probed in a supersonic jet expansion using broadband chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy and theoretical calculations. The PES is dominated by a single conformation, as other stable minima are shown to kinetically relax in the expansion to the global minimum. Consistently, the rotational spectrum reveals a single conformation. Fluoroxene adopts a CS heavy-atom planar skeleton structure in the gas phase, with a cis-trans conformation (cis for the CH2=CH-O-CH2- and trans for the =CH-O-CH2-CF3 part). The sensitivity of a recently-built CP-FTMW spectrometer at the UPV/EHU is demonstrated by the detection of five isotopologues of fluoroxene in natural abundance, corresponding to the (13)C and (18)O monosubstituted species. The rS and r0 structures were determined and are in good agreement with theoretical predictions using the MP2, B3LYP and M06-2X methods. PMID:26771032

    12. Exact orbital motion theory of the shielding potential around an emitting, spherical body

      SciTech Connect

      Delzanno, G.L.; Bruno, A.; Sorasio, G.; Lapenta, G.

      2005-06-15

      A kinetic theory for the equilibrium of an unmagnetized plasma consisting of electrons and ions surrounding a spherical body emitting electrons (due to thermionic emission, photoemission, or secondary emission) is presented. The theory is valid for positively charged bodies, neglects collisions of the plasma particles, and is formulated for profiles of the shielding potential presenting an attractive well. Particle-in-cell simulations are shown to be in good agreement with the theory. An approximated criterion is derived to determine the presence of the potential well.

    13. Explicit Polarization (X-Pol) Potential Using ab Initio Molecular Orbital Theory and Density Functional Theory†

      PubMed Central

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

      2010-01-01

      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. PMID:19618944

    14. Complexity and Chaos Theories as Potential Paradigms for Understanding and Treating Dissociative Disorders.

      NASA Astrophysics Data System (ADS)

      Drinkard, Lynne Bradford

      1995-01-01

      Early systems theory was a precursor of complexity theory, a global theory that suggests that the universe is an open system interacting on many dimensions. Chaos theory, a subset of complexity theory, states that in seeming chaos there is an underlying order. Between chaos and order lies emergence, from which healthy growth and change occur. Twenty years ago, chaos theory did not have a name and dissociative disorders were largely written off as rare or more imaginative than real. After physicists and mathematicians explained chaos and complexity in language understood by those outside their fields, scientists and practitioners from disparate disciplines were struck by the potential for applying the theories to their respective fields. Complexity and chaos theory combine reductionistic and holistic approaches to explain phenomena. Many mental health practitioners have suggested that a systems framework based in complexity theory may lead to greater understanding of human nature and ultimately toward more effective treatment of different disorders. This paper proposes that complexity and chaos theories may offer insight into the efficacy of various treatments for dissociative disorders.

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

      SciTech Connect

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

      2010-04-15

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

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

      SciTech Connect

      Baalrud, Scott D.; Daligault, Jérôme

      2014-05-15

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

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

      NASA Astrophysics Data System (ADS)

      Doroud, Nima; Gomis, Jaume

      2013-12-01

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

    18. Quality of life theory II. Quality of life as the realization of life potential: a biological theory of human being.

      PubMed

      Ventegodt, Søren; Merrick, Joav; Andersen, Niels Jørgen

      2003-10-13

      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. PMID:14570994

    19. One-body potential theory of molecules and solids modified semiempirically for electron correlation

      NASA Astrophysics Data System (ADS)

      March, N. H.

      2010-10-01

      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.

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

      NASA Technical Reports Server (NTRS)

      Batina, John T.

      2005-01-01

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

    1. On the Potentials of Supersymmetric Theories with Gauge-Field Mixing Terms

      NASA Astrophysics Data System (ADS)

      Nunes Ferreira, Cristine

      2004-12-01

      In this letter, we reconsider the delicate issue of symmetry and supersymmetry breakings for gauge theories with gauge-field mixings. The purpose is to study generalyzed potentials in the presence of more than a single gauge potential. In this work, following a stream of investigation on supersymmetric gauge theories without flat directions, we contemplate the possibility of building up D- and F-term potentials by means of a gauge-field mixing in connection with a U(1)×U(1)' -symmetry. We investigate a generalized potential including an N=1 supersymmetric extension of the Maxwell-Chern-Simons model focusing on the study of cosmic string configurations. This analysis sheds some light on the formation of cosmic strings for model with violation of Lorentz symmetry.

    2. Dyonic String-Like Solution in a Non-Abelian Gauge Theory with Two Potentials

      NASA Astrophysics Data System (ADS)

      Tripathi, Buddhi Vallabh; Nandan, Hemwati; Purohit, K. D.

      2016-04-01

      Axially symmetric dyon solutions of a non-Abelian gauge theory model with two potentials are sought. While seeking axially symmetric (flux tube like solutions) for the model, we stumbled upon an exact solution which represents an infinite string-like dyonic configuration with cylindrical symmetry.

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

      SciTech Connect

      Cruz, Maximino; Arredondo R, Juan H.

      2008-11-15

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

    4. Calculation of the refractive index of metal on the basis of nonlocal potential theory

      NASA Astrophysics Data System (ADS)

      Chrzanowski, Janusz

      2008-12-01

      In this paper a quantative discussion upon the frequency dependence of the refractive index of metal, in wide range of frequency, is performed on the basis of nonlocal potential theory connected with the concept of quasiparticles. Obtained results, for chosen metals, have been compared to evidence.

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

      NASA Astrophysics Data System (ADS)

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

      2015-05-01

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

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

      SciTech Connect

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

      2013-02-01

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

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

      SciTech Connect

      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 (V{sub XC}). None of the prominently used DFT approaches show these properties: the optimized effective potential V{sub XC} 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.

    8. A new local theory of available potential energy for quantifying energy pathways in the oceans

      NASA Astrophysics Data System (ADS)

      Tailleux, Remi

      2013-04-01

      Lorenz's theory of available potential energy (APE) has recently received much attention in the context of ocean energetics, for it is increasingly realized to be a key tool for clarifying the relative importance of the surface buoyancy fluxes in powering the ocean circulation, a controversial issue over the past 15 years or so. So far, however, most recent approaches have been restricted to global APE budgets, often for idealized equations of state, which is arguably of limited interest to understand the precise nature of the energy pathways in the oceans. Here, we will present a local extension of the theory of available potential energy, which is developed for the primitive equations that form the basis of most current general ocean circulation models, and which is valid for an arbitrary nonlinear equation of state. Another advantage of the new theory is that it does not require the reference state underlying Lorenz's APE theory to be necessarily the state of minimum potential energy obtained in an adiabatic re-arrangement of the fluid parcels, and hence does not suffer from traditional difficulties pertaining to how to do the sorting of the fluid parcels. The main result of this work is the ability in some instances to link local conversion of APE into kinetic energy directly to the local production of APE by surface fluxes. The framework is also shown to be useful to provide an energy-based characterization of oceanic water masses.

    9. Coulomb potentials and Taylor expansions in time-dependent density-functional theory

      NASA Astrophysics Data System (ADS)

      Fournais, Søren; Lampart, Jonas; Lewin, Mathieu; Sørensen, Thomas Østergaard

      2016-06-01

      We investigate when Taylor expansions can be used to prove the Runge-Gross theorem, which is at the foundation of time-dependent density-functional theory (TDDFT). We start with a general analysis of the conditions for the Runge-Gross argument, especially the time differentiability of the density. The latter should be questioned in the presence of singular (e.g., Coulomb) potentials. Then we show that a singular potential in a one-body operator considerably decreases the class of time-dependent external potentials to which the original argument can be applied. A two-body singularity has an even stronger impact and an external potential is essentially incompatible with it. For the Coulomb interaction and all reasonable initial many-body states, the Taylor expansion only exists to a finite order, except for constant external potentials. Therefore, high-order Taylor expansions are not the right tool to study atoms and molecules in TDDFT.

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

      NASA Astrophysics Data System (ADS)

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

      2015-11-01

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

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

      SciTech Connect

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

      2014-07-21

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

    12. Comparison of sheath thickness obtained from the theories of ion correction in the floating potential

      NASA Astrophysics Data System (ADS)

      Han, Hyeong Sik; Hwang, Kwang Tae; Choe, Ik Jin; Chung, Chin Wook

      2009-10-01

      In the cold plasmas, when the cylindrical probe is used to measure the ion density, an expansion of the sheath thickness related to the sheath voltage increases the ion current. The expansion of the sheath thickness results in an incorrect measurement of ion current. To measure ion density correctly, the sheath thickness should be considered. In the collisionless sheath, the sheath thickness can be calculated by the Child- Langmuir (CL) theory or the Allen-Boyd-Reynolds(ABR) theory. We measured the sheath thicknesses using the floating harmonics method [1] and the cut-off method by the microwave [2], and the results compared with the CL theory [3] and ABR theory [4] in the floating potential. The sheath thicknesses obtained from the ABR theory were in good agreement with the experimental results. [4pt] [1] M. H. Lee, S. H. Jang and C. W. Chung, J. Appl. Phys., 101, 033305 (2007)[0pt] [2] J.H. Kim, S.C. Choi, Y.H. Shin, and K. H. Chung, Rev. Sci. Instrum. 75, 2706 (2004)[0pt] [3] FF Chen, JD Evans, D Arnush, Phys. Plasmas 9, 1449 (2002)[0pt] [4] F. F. Chen and D. Arnush, Phys. Plasmas 8, 5051 (2001)

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

      PubMed Central

      Tamagawa, Hirohisa; Funatani, Makoto; Ikeda, Kota

      2016-01-01

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

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

      NASA Technical Reports Server (NTRS)

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

      1993-01-01

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

    15. Chiral symmetry restoration at large chemical potential in strongly coupled SU(N) gauge theories

      SciTech Connect

      Tomboulis, E. T.

      2013-12-15

      We show that at sufficiently large chemical potential SU(N) lattice gauge theories in the strong coupling limit with staggered fermions are in a chirally symmetric phase. The proof employs a polymer cluster expansion which exploits the anisotropy between timelike and spacelike directions in the presence of a quark chemical potential μ. The expansion is shown to converge in the infinite volume limit at any temperature for sufficiently large μ. All expectations of chirally non-invariant local fermion operators vanish identically, or, equivalently, their correlations cluster exponentially, within the expansion. The expansion itself may serve as a computational tool at large μ and strong coupling.

    16. Chemical potential derivatives and preferential interaction parameters in biological systems from Kirkwood-Buff theory.

      PubMed

      Smith, Paul E

      2006-08-01

      New expressions for chemical potential derivatives and preferential interaction parameters for ternary mixtures are derived for open, semiopen, and closed ensembles in terms of Kirkwood-Buff integrals, where all three components are present at finite concentrations. This is achieved using a simple approach that avoids the use of the general matrix formulation of Kirkwood-Buff theory. The resulting expressions provide a rigorous foundation for the analysis of experimental and simulation data. Using the results, a simple model is developed and used to investigate the possible effects of finite protein concentrations on the corresponding cosolvent dependent chemical potential and denaturation thermodynamics. PMID:16679363

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

      SciTech Connect

      Siringo, Fabio; Marotta, Luca

      2008-07-01

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

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

      PubMed Central

      Zambrowicz, E B; Colombini, M

      1993-01-01

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

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

      PubMed Central

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

      2014-01-01

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

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

      PubMed

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

      2014-09-10

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

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

      PubMed

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

      2016-04-12

      The chromium dimer has long been a benchmark molecule to evaluate the performance of different computational methods ranging from density functional theory to wave function methods. Among the latter, multiconfigurational perturbation theory was shown to be able to reproduce the potential energy surface of the chromium dimer accurately. However, for modest active space sizes, it was later shown that different definitions of the zeroth-order Hamiltonian have a large impact on the results. In this work, we revisit the system for the third time with multiconfigurational perturbation theory, now in order to increase the active space of the reference wave function. This reduces the impact of the choice of zeroth-order Hamiltonian and improves the shape of the potential energy surface significantly. We conclude by comparing our results of the dissocation energy and vibrational spectrum to those obtained from several highly accurate multiconfigurational methods and experiment. For a meaningful comparison, we used the extrapolation to the complete basis set for all methods involved. PMID:26930185

    2. The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces.

      PubMed

      Subotnik, Joseph E; Sodt, Alex; Head-Gordon, Martin

      2008-01-21

      Local coupled-cluster theory provides an algorithm for measuring electronic correlation quickly, using only the spatial locality of localized electronic orbitals. Previously, we showed [J. Subotnik et al., J. Chem. Phys. 125, 074116 (2006)] that one may construct a local coupled-cluster singles-doubles theory which (i) yields smooth potential energy surfaces and (ii) achieves near linear scaling. That theory selected which orbitals to correlate based only on the distances between the centers of different, localized orbitals, and the approximate potential energy surfaces were characterized as smooth using only visual identification. This paper now extends our previous algorithm in three important ways. First, locality is now based on both the distances between the centers of orbitals as well as the spatial extent of the orbitals. We find that, by accounting for the spatial extent of a delocalized orbital, one can account for electronic correlation in systems with some electronic delocalization using fast correlation methods designed around orbital locality. Second, we now enforce locality on not just the amplitudes (which measure the exact electron-electron correlation), but also on the two-electron integrals themselves (which measure the bare electron-electron interaction). Our conclusion is that we can bump integrals as well as amplitudes, thereby gaining a tremendous increase in speed and paradoxically increasing the accuracy of our LCCSD approach. Third and finally, we now make a rigorous definition of chemical smoothness as requiring that potential energy surfaces not support artificial maxima, minima, or inflection points. By looking at first and second derivatives from finite difference techniques, we demonstrate complete chemical smoothness of our potential energy surfaces (bumping both amplitudes and integrals). These results are significant both from a theoretical and from a computationally practical point of view. PMID:18205484

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

      PubMed

      Jensen, Daniel S; Wasserman, Adam

      2016-08-01

      We treat the density-to-potential inverse problem of time-dependent density functional theory as an optimization problem with a partial differential equation constraint. The unknown potential is recovered from a target density by applying a multilevel optimization method controlled by error estimates. We employ a classical optimization routine using gradients efficiently computed by the discrete adjoint method. The inverted potential has both a real and imaginary part to reduce reflections at the boundaries and other numerical artifacts. We demonstrate this method on model one-dimensional systems. The method can be straightforwardly extended to a variety of numerical solvers of the time-dependent Kohn-Sham equations and to systems in higher dimensions. PMID:26984427

    4. Potential energy curves using unrestricted Møller-Plesset perturbation theory with spin annihilation

      NASA Astrophysics Data System (ADS)

      Schlegel, H. Bernhard

      1986-04-01

      Unrestricted Hartree-Fock and unrestricted Møller-Plesset perturbation theory are convenient methods to compute potential energy curves for bond dissociation, since these methods approach the correct dissociation limit. Unfortunately, a spin unrestricted wave function can contain large contributions from unwanted spin states that can distort the potential energy surface significantly. The spin contamination can be removed by projection or annihilation operators. As is well known, the spin project unrestricted Hartree-Fock bond dissociation curves have a large kink at the onset of the UHF/RHF instability, and a spurious minimum just beyond. However, the spurious minimum disappears and the kink is very much less pronounced at the unrestricted Møller-Plesset level with spin projection. Bond dissociation potentials for LiH and CH4 were computed at the fourth order Møller-Plesset level plus spin projection,4 and good agreement was found with full CI and MR-CISD calculations.

    5. Benchmarking FeCr empirical potentials against density functional theory data

      NASA Astrophysics Data System (ADS)

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

      2010-10-01

      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.

    6. On the Design of Lifting Airfoils with High Critical Mach Number Using Full Potential Theory

      NASA Astrophysics Data System (ADS)

      Kropinski, M. C. A.

      We wish to construct airfoils that have the highest free-stream Mach number for a given set of geometric constraints for which the flow is nowhere supersonic. Nonlifting airfoils that maximize the critical Mach number for a given cross-sectional area are known to possess long sonic segments at their critical speed. To construct lifting airfoils, we proceed under the conjecture that an airfoil with a high value of has the longest possible arc length of sonic velocity over its upper and lower surface. In Kropinski etal. (1995) the lifting problem was tackled in transonic small-disturbance theory. In this paper we numerically construct lifting airfoils with high using the full potential theory and we show that these airfoils have significantly higher than some standard airfoils. We also construct airfoils with higher values of the lift coefficient, by relaxing the speed constraint on the lower surface of the airfoil to have a value less than sonic.

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

      PubMed

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

      2016-10-19

      The approach developed earlier to describe the dimerizing shielded attractive shell (SAS) primitive model of chemical association due to Cummings and Stell is generalized and extended to include a description of a polymerizing SAS model. Our extension is based on the combination of the resummed thermodynamic perturbation theory for central force (RTPT-CF) associating potential and self consistent scheme, which takes into account the changes in the system free volume due to association. Theoretical results for thermodynamical properties of the model at different bonding length, density and temperature are compared against newly generated computer simulation results. The theory gives very accurate predictions for the model with bonding length L (*) from the range 0  <  L (*)  <  0.6 at all values of the density and temperature studied, including the limit of infinitely large temperature. PMID:27545613

    8. Symmetric potentials of gauged supergravities in diverse dimensions and Coulomb branch of gauge theories

      NASA Astrophysics Data System (ADS)

      Cvetič, M.; Gubser, S. S.; Lü, H.; Pope, C. N.

      2000-10-01

      A class of conformally flat and asymptotically anti-de Sitter geometries involving profiles of scalar fields is studied from the point of view of gauged supergravity. The scalars involved in the solutions parametrize the SL(N,R)/SO(N) submanifold of the full scalar coset of the gauged supergravity, and are described by a symmetric potential with a universal form. These geometries descend via consistent truncation from distributions of D3-branes, M2-branes, or M5-branes in ten or eleven dimensions. We exhibit analogous solutions asymptotic to AdS6 which descend from the D4-D8-brane system. We obtain the related six-dimensional theory by consistent reduction from massive type IIA supergravity. All our geometries correspond to states in the Coulomb branch of the dual conformal field theories. We analyze linear fluctuations of minimally coupled scalars and find both discrete and continuous spectra, but always bounded below.

    9. Symmetric potentials of gauged supergravities in diverse dimensions and Coulomb branch of gauge theories

      SciTech Connect

      Cvetic, M.; Gubser, S. S.; Lu'', H.; Pope, C. N.

      2000-10-15

      A class of conformally flat and asymptotically anti--de Sitter geometries involving profiles of scalar fields is studied from the point of view of gauged supergravity. The scalars involved in the solutions parametrize the SL(N,R)/SO(N) submanifold of the full scalar coset of the gauged supergravity, and are described by a symmetric potential with a universal form. These geometries descend via consistent truncation from distributions of D3-branes, M2-branes, or M5-branes in ten or eleven dimensions. We exhibit analogous solutions asymptotic to AdS{sub 6} which descend from the D4-D8-brane system. We obtain the related six-dimensional theory by consistent reduction from massive type IIA supergravity. All our geometries correspond to states in the Coulomb branch of the dual conformal field theories. We analyze linear fluctuations of minimally coupled scalars and find both discrete and continuous spectra, but always bounded below.

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

      NASA Technical Reports Server (NTRS)

      Reuther, J.; Jameson, A.

      1994-01-01

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

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

      SciTech Connect

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

      2010-10-01

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

    12. Remarks on Positive Energy Vacua via Effective Potentials in String Theory

      NASA Astrophysics Data System (ADS)

      Dabholkar, Sujan P.; Disconzi, Marcelo M.; Pingali, Vamsi P.

      2014-07-01

      We study warped compactifications of string/M theory with the help of effective potentials, continuing previous work of the last two authors and Michael R. Douglas presented in (On the boundedness of effective potentials arising from string compactifications. Communications in Mathematical Physics 325(3):847-878, 2014). Under physically reasonable assumptions, we provide a mathematically rigorous proof of the existence of positive local minima of a large class of effective potentials. The dynamics of the conformal factor of the internal metric, which is responsible for instabilities in these constructions, is explored, and such instabilities are investigated in the context of de Sitter vacua. We prove existence results for the equations of motion in the case of a slowly varying warp factor, and the stability of such solutions is also addressed. These solutions are a family of meta-stable de Sitter vacua from type IIB string theory in a general non-supersymmetric setup.

    13. Potential theory for shock reflection by a large-angle wedge.

      PubMed

      Chen, Gui-Qiang; Feldman, Mikhail

      2005-10-25

      When a plane shock hits a wedge head on, it experiences a reflection, and then a self-similar reflected shock moves outward as the original shock moves forward in time. Experimental, computational, and asymptotic analysis has shown that various patterns of reflected shocks may occur, including regular and Mach reflection. However, most fundamental issues for shock reflection phenomena have not been understood, such as the transition among the different patterns of shock reflection; therefore, it is essential to establish a global existence and stability theory for shock reflection. On the other hand, there has been no rigorous mathematical result on the global existence and stability of solutions to shock reflection, especially for potential flow, which has widely been used in aerodynamics. The theoretical problems involve several challenging difficulties in the analysis of nonlinear partial differential equations including elliptic-hyperbolic mixed type, free-boundary problems, and corner singularity, especially when an elliptic degenerate curve meets a free boundary. Here we develop a potential theory to overcome these difficulties and to establish the global existence and stability of solutions to shock reflection by a large-angle wedge for potential flow. The techniques and ideas developed will be useful to other nonlinear problems involving similar difficulties. PMID:16230619

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

      NASA Technical Reports Server (NTRS)

      Musen, P.

      1974-01-01

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

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

      SciTech Connect

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

      2015-12-28

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

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

      SciTech Connect

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

      2015-12-22

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

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

      PubMed

      Bauer, Greta R

      2014-06-01

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

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

      PubMed

      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. PMID:14743473

    19. Theory and simulation of central force model potentials: Application to homonuclear diatomic molecules

      NASA Astrophysics Data System (ADS)

      Bresme, Fernando; Abascal, José L. F.; Lomba, Enrique

      1996-12-01

      Structure and thermodynamics of fluids made of particles that interact via a central force model potential are studied by means of Monte Carlo simulations and integral equation theories. The Hamiltonian has two terms, an intramolecular component represented by a harmonic oscillatorlike potential and an intermolecular interaction of the Lennard-Jones type. The potential does not fulfill the steric saturation condition so it leads to a polydisperse system. First, we investigate the association (clustering) and thermodynamic properties as a function of the potential parameters, such as the intramolecular potential depth, force constant, and bond length. It is shown that the atomic hypernetted chain (HNC) integral equation provides a correct description of the model as compared with simulation results. The calculation of the HNC pseudospinodal curve indicates that the stability boundaries between the vapor and liquid phases are strongly dependent on the bond length and suggests that there might be a direct gas-solid transition for certain elongations. On the other hand, we have assessed the ability of the model to describe the thermodynamics and structure of diatomic liquids such as N2 and halogens. To this end we have devised a procedure to model the intramolecular potential depth to reproduce the complete association limit (i.e., an average number of bonds per particle equal to one). This constraint is imposed on the Ornstein-Zernike integral equation in a straightforward numerical way. The structure of the resulting fluid is compared with results from molecular theories. An excellent agreement between the HNC results for the associating fluid and the reference interaction site model (RISM)-HNC computations for the atom-atom model of the same fluid is obtained. There is also a remarkable coincidence between the simulation results for the molecular and the associating liquids, despite the polydisperse character of the latter. The stability boundaries in the complete

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

      DOE PAGESBeta

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

      2015-12-22

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

    1. Pair potentials for liquid sodium near freezing from electron theory and from inversion of the measured structure factor

      NASA Astrophysics Data System (ADS)

      Perrot, F.; March, N. H.

      1990-04-01

      An effective pair potential for liquid sodium near freezing has been calculated from electron theory using the density-functional method. The main features of the potential extracted by Reatto, Levesque, and Weis [Phys. Rev. A 33, 3451 (1986)] by inverting the measured structure factor of Greenfield, Wellendorf, and Wiser [Phys. Rev. A 4, 1607 (1971)] are faithfully reflected by electron theory. To obtain precise agreement between the two methods will evidently require further progress in setting up nonlocal exchange and correlation functionals.

    2. Heart rate variability effect on the myocyte action potential duration restitution: insights from switched systems theory.

      PubMed

      Dvir, Hila; Zlochiver, Sharon

      2011-01-01

      The physiological heart rate presents a stochastic behavior known as heart rate variability (HRV). In this framework the influence of HRV on the action potential duration (APD) of the atrial myocyte is analyzed in a computer model. We have found that introducing HRV into the myocyte action potential model decreases the APD of the extra beat S2 in an S1-S2 protocol compared to constant heart rate. A possible theoretical explanation for this is also presented and is derived from switched systems theory. It is suggested to consider the myocyte action potential phase 4 and phase 2 as two operation modes of a switching system and analyze the stability of switching between them. Since random switching is known to have a stabilization effect on a switching system, this might explain why HRV has a stabilization effect on the myocyte APD restitution. Implications of this finding include reduced system stability for conditions with low HRV. A possible application for this phenomenon regards artificial pacemakers, where a preset added HRV is predicted to reduce susceptibility to arrhythmias. PMID:22254402

    3. Second-order Kohn-Sham perturbation theory: correlation potential for atoms in a cavity.

      PubMed

      Jiang, Hong; Engel, Eberhard

      2005-12-01

      Second-order perturbation theory based on the Kohn-Sham Hamiltonian leads to an implicit density functional for the correlation energy E(c) (MP2), which is explicitly dependent on both occupied and unoccupied Kohn-Sham single-particle orbitals and energies. The corresponding correlation potential v(c) (MP2), which has to be evaluated by the optimized potential method, was found to be divergent in the asymptotic region of atoms, if positive-energy continuum states are included in the calculation [Facco Bonetti et al., Phys. Rev. Lett. 86, 2241 (2001)]. On the other hand, Niquet et al., [J. Chem. Phys. 118, 9504 (2003)] showed that v(c) (MP2) has the same asymptotic -alpha(2r(4)) behavior as the exact correlation potential, if the system under study has a discrete spectrum only. In this work we study v(c) (MP2) for atoms in a spherical cavity within a basis-set-free finite differences approach, ensuring a completely discrete spectrum by requiring hard-wall boundary conditions at the cavity radius. Choosing this radius sufficiently large, one can devise a numerical continuation procedure which allows to normalize v(c) (MP2) consistent with the standard choice v(c)(r-->infinity)=0 for free atoms, without modifying the potential in the chemically relevant region. An important prerequisite for the success of this scheme is the inclusion of very high-energy virtual states. Using this technique, we have calculated v(c) (MP2) for all closed-shell and spherical open-shell atoms up to argon. One finds that v(c) (MP2) reproduces the shell structure of the exact correlation potential very well but consistently overestimates the corresponding shell oscillations. In the case of spin-polarized atoms one observes a strong interrelation between the correlation potentials of the two spin channels, which is completely absent for standard density functionals. However, our results also demonstrate that E(c) (MP2) can only serve as a first step towards the construction of a suitable

    4. Bose-Hubbard models in confining potentials: Inhomogeneous mean-field theory

      NASA Astrophysics Data System (ADS)

      Pai, Ramesh V.; Kurdestany, Jamshid Moradi; Sheshadri, K.; Pandit, Rahul

      2012-06-01

      We present an extensive study of Mott insulator (MI) and superfluid (SF) shells in Bose-Hubbard (BH) models for bosons in optical lattices with harmonic traps. For this we apply the inhomogeneous mean-field theory developed by Sheshadri [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.75.4075 75, 4075 (1995)]. Our results for the BH model with one type of spinless bosons agree quantitatively with quantum Monte Carlo simulations. Our approach is numerically less intensive than such simulations, so we are able to perform calculations on experimentally realistic, large three-dimensional systems, explore a wide range of parameter values, and make direct contact with a variety of experimental measurements. We also extend our inhomogeneous mean-field theory to study BH models with harmonic traps and (a) two species of bosons or (b) spin-1 bosons. With two species of bosons, we obtain rich phase diagrams with a variety of SF and MI phases and associated shells when we include a quadratic confining potential. For the spin-1 BH model, we show, in a representative case, that the system can display alternating shells of polar SF and MI phases, and we make interesting predictions for experiments in such systems.

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

      PubMed

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

      2015-08-28

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

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

      SciTech Connect

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

      2006-11-15

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

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

      NASA Technical Reports Server (NTRS)

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

      1992-01-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2015-06-01

      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.

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

      NASA Technical Reports Server (NTRS)

      Stewart, Eric C.

      1991-01-01

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

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

      SciTech Connect

      Salam, A.

      2014-01-28

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

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

      SciTech Connect

      Hobbs, M.L.

      1997-12-01

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

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

      PubMed

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

      2012-12-01

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

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

      PubMed

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

      2016-01-01

      Effective education can support people with epilepsy to develop the attributes and skills required to function as equal partners with clinical service providers, make informed decisions, and competently self-manage their healthcare. However, despite knowledge deficits, unmet information needs, and a poor sense of empowerment, the study of education for people with epilepsy is often neglected and is a poorly understood component of holistic practice within epilepsy healthcare. Historically, the only debate with regard to education and people with epilepsy has been guided either within a positivist or within a constructivist philosophy. We argue that new pedagogies are warranted, recognizing the views of people with epilepsy regarding their illness. Therefore, this paper explores the potential of an educational framework for people with epilepsy based upon critical social theory (CST). By utilizing a CST approach for education, people with epilepsy are engaged with as active 'participants'. This is a key difference that distinguishes CST from other metatheoretical frameworks. It has the potential to support people with epilepsy to acquire the skills and confidence to manage the biopsychosocial challenges associated with their condition. PMID:26687291

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

      PubMed

      Wang, Hao; Yang, Weitao

      2016-06-14

      We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density. Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations. QM calculations for the linear response to the external electric fields are used as input, fully consistent with the induced dipole model, which itself is a linear response model. The orientation of the uniform external electric fields is integrated in all directions. The integration of orientation and QM linear response calculations together makes the fitting results independent of the orientations and magnitudes of the uniform external electric fields applied. Another advantage of our method is that QM calculation is only needed once, in contrast to the conventional approach, where many QM calculations are needed for many different applied electric fields. The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities. Since ESP is directly fitted, atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better. Our method was used to calculate both transferable atomic polarizabilities for polarizable molecular mechanics' force fields and nontransferable molecule-specific atomic polarizabilities. PMID:27305996

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

      NASA Astrophysics Data System (ADS)

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

      2016-04-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2016-07-01

      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.

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

      PubMed

      Bartz, H-J

      2005-07-01

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

    18. Comparison of high-angle-of-attack slender-body theory and exact solutions for potential flow over an ellipsoid

      NASA Technical Reports Server (NTRS)

      Hemsch, Michael J.

      1990-01-01

      The accuracy of high-alpha slender-body theory (HASBT) for bodies with elliptical cross-sections is presently demonstrated by means of a comparison with exact solutions for incompressible potential flow over a wide range of ellipsoid geometries and angles of attack and sideslip. The addition of the appropriate trigonometric coefficients to the classical slender-body theory decomposition yields the formally correct HASBT, and results in accuracies previously considered unattainable.

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

      PubMed Central

      Lorenzen, Kai

      2005-01-01

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

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

      NASA Astrophysics Data System (ADS)

      Lardizabal, Carlos F.; Souza, Rafael R.

      2016-07-01

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

    1. Density functional theory study on the ionization potentials and electron affinities of thymine-formamide complexes

      NASA Astrophysics Data System (ADS)

      Sun, Haitao; Tang, Ke; Li, Yanmin; Su, Chunfang; Zhou, Zhengyu; Wang, Zhizhong

      The effect of hydrogen bond interactions on ionization potentials (IPs) and electron affinities (EAs) of thymine-formamide complexes (T-F) have been investigated employing the density functional theory B3LYP at 6-311++G(d, p) basis set level. All complexes experience a geometrical change on either electron detachment or attachment, and the change might be facilitated or hindered according to the strength of the hydrogen-bonding interaction involved. The strength of hydrogen bonds presents an opposite changing trend on the two processes. A more important role that H-bonding interaction plays in the process of electron attachment than in the process of electron detachment can be seen by a comparison of the IPs and EAs of complexes with that of isolated thymine. Futhermore, the EAs of isolated thymine are in good agreement with the experimental values (AEA is 0.79 eV, VEA is -0.29 eV [Wetmore et al., Chem Phys Lett 2000, 322, 129]). The calculated total NPA charge distributions reveal that nearly all the negative charges locate on thymine monomer in the anions and even in the cationic states, there are a few negative charges on thymine monomer. An analysis of dissociation energies predicts the processes T-F+→ T++ F and T-F- → T- + F to be the most energetically favorable for T-F+ and T-F-, respectively. Content:text/plain; charset="UTF-8"

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

      SciTech Connect

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

      1995-10-01

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

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

      NASA Astrophysics Data System (ADS)

      Lardizabal, Carlos F.; Souza, Rafael R.

      2016-09-01

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

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

      NASA Technical Reports Server (NTRS)

      Pineda, Evan Jorge; Waas, Anthony M.

      2013-01-01

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

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

      ERIC Educational Resources Information Center

      Carlin, Deborah

      2011-01-01

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

    6. Model of the N-quark potential in SU(N) gauge theory using gauge-string duality

      NASA Astrophysics Data System (ADS)

      Andreev, Oleg

      2016-05-01

      We use gauge-string duality to model the N-quark potential in pure Yang-Mills theories. For SU (3), the result agrees remarkably well with lattice simulations. The model smoothly interpolates between almost the Δ-law at short distances and the Y-law at long distances.

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

      ERIC Educational Resources Information Center

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

      2007-01-01

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

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

      SciTech Connect

      Navratil, P; Caurier, E

      2003-10-14

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

    9. Correct effective potential of supersymmetric Yang-Mills theory on M{sup 4}xS{sup 1}

      SciTech Connect

      Haba, Naoyuki; Takenaga, Kazunori; Yamashita, Toshifumi

      2005-01-15

      We study an N=1 supersymmetric Yang-Mills theory defined on M{sup 4}xS{sup 1}. The vacuum expectation values for adjoint scalar field in vector multiplet, though important, have been overlooked in evaluating one-loop effective potential of the theory. We correctly take the vacuum expectation values into account in addition to the Wilson line phases to give an expression for the effective potential, and gauge symmetry breaking is discussed. In evaluating the potential, we employ the Scherk-Schwarz mechanism and introduce bare mass for gaugino in order to break supersymmetry. We also obtain masses for the scalars, the adjoint scalar, and the component gauge field for the S{sup 1} direction in the case of the SU(2) gauge group. We observe that large supersymmetry breaking gives larger mass for the scalar. This analysis is easily applied to the M{sup 4}xS{sup 1}/Z{sub 2} case.

    10. A general stochastic Liouville theory for sequential and superexchange electron-transfer reactions involving three Marcus potential surfaces

      SciTech Connect

      Tang, J.

      1994-03-01

      A general theory for nonadiabatic electron-transfer reactions at high temperature involving Marcus parabolic potential surfaces is presented. The theory can be applied to a three-component system with a donor, a bridging intermediate and an acceptor as well as to a system with charge separation from a photo-excited state followed by charge recombination to a third or ground state. Using the nonperturbative stochastic Liouville approach, analytical expressions are derived for the superexchange and the sequential electron-transfer rate constants covering all three conditions: the ``nondegenerate,`` the ``degenerate`` and the ``quasi-degenerate`` regimes.

    11. The Potential of 13C Isotopomers as a Test for the Vibrational Theory of Olfactory Sense Recognition

      PubMed Central

      Klika, Karel D.

      2013-01-01

      The continuing debate over the basis of odorant recognition with respect to the molecular shape (“lock and key”) theory versus the vibrational theory could potentially be resolved by the testing of 13C-labeled odorants. The application of 13C isotopomers is discussed herein by means of DFT-calculated IR vibrations and Gibbs' free energies (ΔG) for acetophenone and octan-1-ol, two odorants for which the 2D (deuterium) isotopomers have previously been shown to be discernible from their respective 1H (normal) counterparts by Drosophila melanogaster. PMID:24052862

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

      SciTech Connect

      Zhang, Zhen-Lu; Huang, Yong-Chang

      2014-03-15

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

    13. Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

      PubMed Central

      Cembran, Alessandro; Song, Lingchun; Mo, Yirong; Gao, Jiali

      2010-01-01

      A multistate density functional theory in the framework of the valence bond model is described. The method is based on a block-localized density functional theory (BLDFT) for the construction of valence-bond-like diabatic electronic states and is suitable for the study of electron transfer reactions and for the representation of reactive potential energy surfaces. The method is equivalent to a valence bond theory with the treatment of the localized configurations by using density functional theory (VBDFT). In VBDFT, the electron densities and energies of the valence bond states are determined by BLDFT. A functional estimate of the off-diagonal matrix elements of the VB Hamiltonian is proposed, making use of the overlap integral between Kohn–Sham determinants and the exchange-correlation functional for the ground state substituted with the transition (exchange) density. In addition, we describe an approximate approach, in which the off-diagonal matrix element is computed by wave function theory using block-localized Kohn–Sham orbitals. The key feature is that the electron density of the adiabatic ground state is not directly computed nor used to obtain the ground-state energy; the energy is determined by diagonalization of the multistate valence bond Hamiltonian. This represents a departure from the standard single-determinant Kohn–Sham density functional theory. The multistate VBDFT method is illustrated by the bond dissociation of H2+ and a set of three nucleophilic substitution reactions in the DBH24 database. In the dissociation of H2+, the VBDFT method yields the correct asymptotic behavior as the two protons stretch to infinity, whereas approximate functionals fail badly. For the SN2 nucleophilic substitution reactions, the hybrid functional B3LYP severely underestimates the barrier heights, while the approximate two-state VBDFT method overcomes the self-interaction error, and overestimates the barrier heights. Inclusion of the ionic state in a three

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

      PubMed

      Gripshover, Sarah J; Markman, Ellen M

      2013-08-01

      In two experiments, we used a novel approach to educating young children about nutrition. Instead of teaching simple facts, we provided a rich conceptual framework that helped children understand the need to eat a variety of healthy foods. Using the insight that children's knowledge can be organized into coherent belief systems, or intuitive theories, we (a) analyzed the incipient knowledge that guides young children's reasoning about the food-body relationship, (b) identified the prerequisites that children need to conceptualize food as a source of nutrition, and (c) devised a strategy for teaching young children a coherent theory of food as a source of diverse nutrients. In these two experiments, we showed that children can learn and generalize this conceptual framework. Moreover, this learning led children to eat more vegetables at snack time. Our findings demonstrate that young children can benefit from an intervention that capitalizes on their developing intuitive theories about nutrition. PMID:23804961

    15. Phase diagram of Script N = 4 super-Yang-Mills theory with R-symmetry chemical potentials

      NASA Astrophysics Data System (ADS)

      Yamada, Daisuke; Yaffe, Laurence G.

      2006-09-01

      The phase diagram of large Nc, weakly-coupled Script N = 4 supersymmetric Yang-Mills theory on a three-sphere with non-zero chemical potentials is examined. In the zero coupling limit, a transition line in the μ-T plane is found, separating a ``confined'' phase in which the Polyakov loop has vanishing expectation value from a ``deconfined'' phase in which this order parameter is non-zero. For non-zero but weak coupling, perturbative methods may be used to construct a dimensionally reduced effective theory valid for sufficiently high temperature. If the maximal chemical potential exceeds a critical value, then the free energy becomes unbounded below and no genuine equilibrium state exists. However, the deconfined plasma phase remains metastable, with a lifetime which grows exponentially with Nc (not Nc2). This metastable phase persists with increasing chemical potential until a phase boundary, analogous to a spinodal decomposition line, is reached. Beyond this point, no long-lived locally stable quasi-equilibrium state exists. The resulting picture for the phase diagram of the weakly coupled theory is compared with results believed to hold in the strongly coupled limit of the theory, based on the AdS/CFT correspondence and the study of charged black hole thermodynamics. The confinement/deconfinement phase transition at weak coupling is in qualitative agreement with the Hawking-Page phase transition in the gravity dual of the strongly coupled theory. The black hole thermodynamic instability line may be the counterpart of the spinodal decomposition phase boundary found at weak coupling, but no black hole tunneling instability, analogous to the instability of the weakly coupled plasma phase is currently known.

    16. APPLICATION OF ECOLOGICAL THEORY TO DETERMINING RECOVERY POTENTIAL OF DISTURBED LOTIC ECOSYSTEMS: RESEARCH NEEDS AND PRIORITIES

      EPA Science Inventory

      This article summarizes the views of aquatic scientists who gathered to assess the ability of stream ecosystem theory to predict recovery from disturbance. wo views of disturbance were evident: a discrete removal of organisms vs an unusual deviation from normal. hese were perceiv...

    17. [Review of studies on generalized self-efficacy and the explanatory potential of epigenetic theory].

      PubMed

      Miyoshi, Akiko; Ono, Hisashi

      2011-02-01

      In this article, we review studies of generalized self-efficacy (GSE) involving the characteristics, measurement, changes, and formation of GSE. We discuss controversial issues regarding developmental changes in GSE, such as the age at which GSE develops and becomes established, and its causal direction, i.e., does task-specific self-efficacy have an effect on GSE, or does GSE have an effect on task-specific self-efficacy. We suggest that studies of GSE should be designed to address these questions. Since it is possible to study the long-term development of GSE using epigenetic theory, we suggest that this theory should be the theoretical framework for GSE studies. GSE studies would also benefit from consideration of the theory of competence (concept of virtue) based on the perspective of healthy ego-development. Moreover, not only positive aspects of GSE, but also negative aspects, such as over-aspiration, should be investigated. We conclude that multifaceted studies of GSE based on theories of personality development should be undertaken. PMID:21400868

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

      ERIC Educational Resources Information Center

      Haviland, Don

      2014-01-01

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

    19. Noise-to-signal transition of a Brownian particle in the cubic potential: I. general theory

      NASA Astrophysics Data System (ADS)

      Filip, Radim; Zemánek, Pavel

      2016-06-01

      The noise-to-signal transitions are very interesting processes in physics, as they might transform environmental noise to useful mechanical effects. We theoretically analyze stochastic noise-to-signal transition of overdamped Brownian motion of a particle in the cubic potential. The particle reaches thermal equilibrium with its environment in the quadratic potential which is suddenly swapped to the cubic potential. We predict a simultaneous increase of both the displacement and signal-to-noise ratio in the cubic potential for the position linearly powered by the temperature of the particle environment. The short-time analysis and numerical simulations fully confirm different dynamical regimes of this noise-to-signal transition.

    20. 4U 1820-30 as a potential test of the nonsymmetric gravitational theory of Moffat

      NASA Technical Reports Server (NTRS)

      Krisher, Timothy P.

      1987-01-01

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

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

      ERIC Educational Resources Information Center

      Elcoro, Luis; Etxebarria, Jesus

      2011-01-01

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

    2. The optimized effective potential and the self-interaction correction in density functional theory: Application to molecules

      NASA Astrophysics Data System (ADS)

      Garza, Jorge; Nichols, Jeffrey A.; Dixon, David A.

      2000-05-01

      The Krieger, Li, and Iafrate approximation to the optimized effective potential including the self-interaction correction for density functional theory has been implemented in a molecular code, NWChem, that uses Gaussian functions to represent the Kohn and Sham spin-orbitals. The differences between the implementation of the self-interaction correction in codes where planewaves are used with an optimized effective potential are discussed. The importance of the localization of the spin-orbitals to maximize the exchange-correlation of the self-interaction correction is discussed. We carried out exchange-only calculations to compare the results obtained with these approximations, and those obtained with the local spin density approximation, the generalized gradient approximation and Hartree-Fock theory. Interesting results for the energy difference (GAP) between the highest occupied molecular orbital, HOMO, and the lowest unoccupied molecular orbital, LUMO, (spin-orbital energies of closed shell atoms and molecules) using the optimized effective potential and the self-interaction correction have been obtained. The effect of the diffuse character of the basis set on the HOMO and LUMO eigenvalues at the various levels is discussed. Total energies obtained with the optimized effective potential and the self-interaction correction show that the exchange energy with these approximations is overestimated and this will be an important topic for future work.

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

      NASA Astrophysics Data System (ADS)

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

      2016-06-01

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

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

      NASA Astrophysics Data System (ADS)

      Hahn, Y. K.

      2014-12-01

      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.

    5. Effect of diffusion potential, osmosis and ion-exchange on transdermal drug delivery: theory and experiments.

      PubMed

      Hirvonen, J; Murtomäki, L; Kontturi, K

      1998-12-01

      Equations expressing the effect of the diffusion potential on the trace ion transfer across a porous charged membrane have been derived. These equations have been tested with experiments with human cadaver skin. The transfer of sotalol and salicylate was measured varying the salt (NaCl) concentration in the donor and receiver compartments. It appears that osmotic pressure and ion-exchange make a significant contribution to the flux enhancement by the diffusion potential. PMID:9801427

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

      NASA Astrophysics Data System (ADS)

      Sukhov, Andrei M.

      1991-04-01

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

    7. Variational density matrices in quantum field theory at finite temperature and chemical potential

      SciTech Connect

      Nadeau, H.

      1996-07-01

      I evaluate the Helmholtz free energy of finite temperature {lambda}{var_phi}{sup 4} theory, both real and complex, using a variational quadratic {ital ansatz} for the density matrix. Minimizing with respect to the variational parameters produces results identical to those obtained by summing the daisy and superdaisy diagrams. In the nonrelativistic limit this is equivalent to a Hartree-Fock mean field with an effective mass. Quartic terms are then included by means of a relativistic generalization of the hypernetted-chain approximation without exchange terms, called the {open_quote}{open_quote}direct approximation.{close_quote}{close_quote} In this way infinite groups of rings and ladders are summed, giving nonperturbative expressions for the internal energy and four-point function in terms of a small number of Dyson-like integral equations. An expression is obtained for the internal energy of a zero-temperature system in terms of only two variational parameters. Because the hypernetted-chain approximation preserves the Euler-Lagrange variational principle, minimizing the internal energy with respect to these parameters should provide a semiquantitative upper bound on the ground state energy of an interacting relativistic system at zero temperature. For the full finite temperature theory in the direct approximation, there are now three variational parameters and it is necessary to obtain the entropy in a approximation comparable to that for the internal energy. This is done in an analogous manner to the separability approximation of nonrelativistic hypernetted-chain theory. Finally, an improvement on the direct approximation is attained by including exchange terms of all types. This proceeds along the lines of parquet summations, resulting in a set of integral equations that, when solved self-consistently, includes all series and parallel connections of direct and exchange diagrams. {copyright} {ital 1996 The American Physical Society.}

    8. Inverse scattering theory: Inverse scattering series method for one dimensional non-compact support potential

      SciTech Connect

      Yao, Jie; Lesage, Anne-Cécile; Hussain, Fazle; Bodmann, Bernhard G.; Kouri, Donald J.

      2014-12-15

      The reversion of the Born-Neumann series of the Lippmann-Schwinger equation is one of the standard ways to solve the inverse acoustic scattering problem. One limitation of the current inversion methods based on the reversion of the Born-Neumann series is that the velocity potential should have compact support. However, this assumption cannot be satisfied in certain cases, especially in seismic inversion. Based on the idea of distorted wave scattering, we explore an inverse scattering method for velocity potentials without compact support. The strategy is to decompose the actual medium as a known single interface reference medium, which has the same asymptotic form as the actual medium and a perturbative scattering potential with compact support. After introducing the method to calculate the Green’s function for the known reference potential, the inverse scattering series and Volterra inverse scattering series are derived for the perturbative potential. Analytical and numerical examples demonstrate the feasibility and effectiveness of this method. Besides, to ensure stability of the numerical computation, the Lanczos averaging method is employed as a filter to reduce the Gibbs oscillations for the truncated discrete inverse Fourier transform of each order. Our method provides a rigorous mathematical framework for inverse acoustic scattering with a non-compact support velocity potential.

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

      NASA Technical Reports Server (NTRS)

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

      1988-01-01

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

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

      NASA Technical Reports Server (NTRS)

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

      1989-01-01

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

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

      NASA Astrophysics Data System (ADS)

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

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

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

      NASA Astrophysics Data System (ADS)

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

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

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

      PubMed

      Frank, Aaron T; Andricioaei, Ioan

      2016-08-25

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

    14. Use of potential flow theory to evaluate subsonic inlet data from a simulator-powered nacelle at cruise conditions

      NASA Technical Reports Server (NTRS)

      Bober, L. J.

      1974-01-01

      Incompressible potential flow theory corrected for compressibility effects, using the Lieblein-Stockman compressibility correction, was used to predict surface and flow field static pressures for a subsonic inlet at cruise conditions. The calculated internal and external surface static pressures were in good agreement with data at most conditions. The analysis was used to determine the capture stream-tube location and static-pressure distribution. Additive drag coefficients obtained from these results were consistently higher than those obtained using one-dimensional compressible flow theory. Increasing the distance between the inlet and boattail increased the cowl drag force. The effect of the boundary layer on internal and external surface static-pressure distributions was small at the design cruise condition. The analytical results may be used as an aid to data reduction and for predicting inlet mass flow, stagnation point location, and inlet additive drag.

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

      PubMed

      Su, Neil Qiang; Xu, Xin

      2016-05-10

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

    16. Extending the density functional embedding theory to finite temperature and an efficient iterative method for solving for embedding potentials.

      PubMed

      Huang, Chen

      2016-03-28

      A key element in the density functional embedding theory (DFET) is the embedding potential. We discuss two major issues related to the embedding potential: (1) its non-uniqueness and (2) the numerical difficulty for solving for it, especially for the spin-polarized systems. To resolve the first issue, we extend DFET to finite temperature: all quantities, such as the subsystem densities and the total system's density, are calculated at a finite temperature. This is a physical extension since materials work at finite temperatures. We show that the embedding potential is strictly unique at T > 0. To resolve the second issue, we introduce an efficient iterative embedding potential solver. We discuss how to relax the magnetic moments in subsystems and how to equilibrate the chemical potentials across subsystems. The solver is robust and efficient for several non-trivial examples, in all of which good quality spin-polarized embedding potentials were obtained. We also demonstrate the solver on an extended periodic system: iron body-centered cubic (110) surface, which is related to the modeling of the heterogeneous catalysis involving iron, such as the Fischer-Tropsch and the Haber processes. This work would make it efficient and accurate to perform embedding simulations of some challenging material problems, such as the heterogeneous catalysis and the defects of complicated spin configurations in electronic materials. PMID:27036426

    17. Extending the density functional embedding theory to finite temperature and an efficient iterative method for solving for embedding potentials

      NASA Astrophysics Data System (ADS)

      Huang, Chen

      2016-03-01

      A key element in the density functional embedding theory (DFET) is the embedding potential. We discuss two major issues related to the embedding potential: (1) its non-uniqueness and (2) the numerical difficulty for solving for it, especially for the spin-polarized systems. To resolve the first issue, we extend DFET to finite temperature: all quantities, such as the subsystem densities and the total system's density, are calculated at a finite temperature. This is a physical extension since materials work at finite temperatures. We show that the embedding potential is strictly unique at T > 0. To resolve the second issue, we introduce an efficient iterative embedding potential solver. We discuss how to relax the magnetic moments in subsystems and how to equilibrate the chemical potentials across subsystems. The solver is robust and efficient for several non-trivial examples, in all of which good quality spin-polarized embedding potentials were obtained. We also demonstrate the solver on an extended periodic system: iron body-centered cubic (110) surface, which is related to the modeling of the heterogeneous catalysis involving iron, such as the Fischer-Tropsch and the Haber processes. This work would make it efficient and accurate to perform embedding simulations of some challenging material problems, such as the heterogeneous catalysis and the defects of complicated spin configurations in electronic materials.

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

      SciTech Connect

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

      2005-07-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2015-10-01

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

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

      PubMed

      Jin, Yifan; Bartlett, Rodney J

      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. PMID:27448874

    1. Self-consistently improved finite temperature effective potential for gauge theories

      SciTech Connect

      Amelino-Camelia, G. )

      1994-03-15

      The finite temperature effective potential of the Abelian Higgs model is studied using the self-consistent composite operator method, which can be used to sum up the contributions of daisy and superdaisy diagrams. The effect of the momentum dependence of the effective masses is estimated by using a Rayleigh-Ritz variational approximation.

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

      ERIC Educational Resources Information Center

      Bates, Tim; And Others

      1995-01-01

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

    3. The application of potential flow theory to the rotational dynamics of spheroids, disks, and cylinders

      NASA Technical Reports Server (NTRS)

      Weinheimer, A. J.; Few, A. A., Jr.

      1985-01-01

      An example for the considered phenomenon in the area of cloud microphysics is the rotational motion of ice particles as they fall through the air. Of fundamental importance for the general problem is a knowledge of the magnitude of the torque exerted by the fluid on the translating object as well as the frequency of the rotational oscillation which results from this torque. The present investigation has the objective to obtain estimates of these quantities, and to assess the accuracy of these estimates. Torques and oscillation frequencies for spheroidal objects immersed in flow are computed for potential flow and compared to measured values. The results form a consistent picture in which the ratios of measured to potential flow values are always less than 1 but generally greater than 0.1. The reason for this is described in terms of the well-known deviations of real flow from potential flow. The reported results are of academic interest in filling a gap in the knowledge regarding the applicability of potential flow.

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

      Technology Transfer Automated Retrieval System (TEKTRAN)

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

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

      SciTech Connect

      Hahn, Y.K.

      2014-12-15

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

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

      NASA Astrophysics Data System (ADS)

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

      2012-01-01

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

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

      PubMed

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

      2013-07-01

      We propose an accurate scheme to evaluate the redox potential of a wide variety of transition metal complexes by adding a charge-dependent correction term for a counterion around the charged complexes, which is based on Generalized Born theory, to the solvation energy. The mean absolute error (MAE) toward experimental redox potentials of charged complexes is considerably reduced from 0.81 V (maximum error 1.22 V) to 0.22 V (maximum error 0.50 V). We found a remarkable exchange-correlation functional dependence on the results rather than the basis set ones. The combination of Wachters+f (for metal) and 6-31++G(d,p) (for other atoms) with the B3LYP functional gives the least MAE 0.15 V for the test complexes. This scheme is applicable to other solvents, and heavier transition metal complexes such as M1(CO)5(pycn) (M1 = Cr, Mo, W), M2(mnt)2 (M2 = Ni, Pd, Pt), and M3(bpy)3 (M3 = Fe, Ru, Os) with the same quality. PMID:26583980

    8. Some optical properties of metal in non-local potential theory

      NASA Astrophysics Data System (ADS)

      Chrzanowski, Janusz

      2007-04-01

      On the grounds of the non-local potential we can obtain a modified Schrödinger equation which allows on simple turn to the transform domain. Thereby the total energy of electron understood in terms of quasiparticle becomes an explicit function of the wave number. In result the response of the metal surface to the external electromagnetic radiation one can analyze in more general way.

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

      PubMed Central

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

      2015-01-01

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

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

      PubMed

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

      2015-12-15

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

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

      SciTech Connect

      Mishonov, T.M. )

      1994-08-01

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

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

      SciTech Connect

      Eich, F. G.; Hellgren, Maria

      2014-12-14

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

    13. Floating potential perturbations due to micrometeoroid impacts: Theory and application to S/WAVES data

      NASA Astrophysics Data System (ADS)

      Zaslavsky, A.

      2015-02-01

      In situ observation of dust grains from various origins is routinely performed by space missions equipped with radio instruments. These measurements consist in observations of voltage pulses or their spectral signature. It has for long been proposed that one of the mechanisms able to produce these pulses is the collection by the spacecraft of electric charges generated by impact ionization. Here for the first time, a complete theoretical model of how pulses are generated by charge collection is proposed. In the solar wind at 1 AU, the pulses are shown to be shaped by local plasma and photoelectron parameters. However, the situation can be different in hotter or denser plasma environments. We use the data provided by the STEREO/WAVES (S/WAVES) radio instrument onboard the twin STEREO spacecraft to validate our model. We find that the observations indeed strongly support the theory. The proposed model is an important step forward, since it makes it possible to reproduce the shape, timescales, and amplitudes of pulses generated by dust impacts in various space environments. Such a model can be used to infer the dust detection abilities of radio instruments onboard different spacecraft and can help the design of dust detection optimized radio instruments for future missions.

    14. Angular distributions of electrons photoemitted from core levels of oriented diatomic molecules: Multiple scattering theory in non-spherical potentials

      SciTech Connect

      Diez Muino, R.; Rolles, D.; Garcia de Abajo, F.J.; Fadley, C.S.; Van Hove, M.A.

      2001-09-06

      We use multiple scattering in non-spherical potentials (MSNSP) to calculate the angular distributions of electrons photoemitted from the 1s-shells of CO and N2 gas-phase molecules with fixed-in-space orientations. For low photoelectron kinetic energies (E<50 eV), as appropriate to certain shape-resonances, the electron scattering must be represented by non-spherical scattering potentials, which are naturally included in our formalism. Our calculations accurately reproduce the experimental angular patterns recently measured by several groups, including those at the shape-resonance energies. The MSNSP theory thus enhances the sensitivity to spatial electronic distribution and dynamics, paving the way toward their determination from experiment.

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

      SciTech Connect

      Accioly, Antonio; Dias, Marco

      2004-11-15

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

    16. General design method for three-dimensional potential flow fields. 1: Theory

      NASA Technical Reports Server (NTRS)

      Stanitz, J. D.

      1980-01-01

      A general design method was developed for steady, three dimensional, potential, incompressible or subsonic-compressible flow. In this design method, the flow field, including the shape of its boundary, was determined for arbitrarily specified, continuous distributions of velocity as a function of arc length along the boundary streamlines. The method applied to the design of both internal and external flow fields, including, in both cases, fields with planar symmetry. The analytic problems associated with stagnation points, closure of bodies in external flow fields, and prediction of turning angles in three dimensional ducts were reviewed.

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

      NASA Astrophysics Data System (ADS)

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

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

    18. The gravity signature of atmospheric dynamics on giant planets: comparing the potential-theory and thermal-wind approaches

      NASA Astrophysics Data System (ADS)

      Davighi, Joseph E.; Kaspi, Yohai; Galanti, Eli; Hubbard, William B.

      2015-11-01

      The upcoming Juno and Cassini gravity experiments of Jupiter and Saturn, respectively, will allow us to probe the internal dynamics of these planets through accurate analysis of their gravity spectra. To date, two general approaches have been suggested for relating the flow velocities and gravity fields. In the first, potential-theory is invoked to calculate the gravity field due to internal dynamics in an oblate spheroid planet with full differential rotation. The second approach, calculated in the reference frame of the rotating planet, assumes that due to the large scale and rapid rotation of these planets, the winds are to leading order in geostrophic balance, and therefore thermal wind balance relates the wind shear to the density gradients. The first method allows accurate calculations of the gravity harmonics, but can take into account only the case of full differential rotation (completely barotropic flow), while the second method can take into account any internal flow structure, but is limited to only calculating the dynamical contribution and to spherical symmetry. This study comes to relate the two methods both from a theoretical perspective, showing that they are analytically identical in the barotropic limit, and numerically through systematically comparing the model solutions of the gravity harmonics. We find that despite the sphericity assumption the thermal wind solutions match well the potential-theory solutions.

    19. Application of the integral equation theory of polymers: Distribution function, chemical potential, and mean expansion coefficient

      NASA Astrophysics Data System (ADS)

      Gan, Hin Hark; Eu, Byung Chan

      1993-09-01

      A recursive integral equation for the intramolecular correlation function of an isolated linear polymer of N bonds is derived from the integral equations presented in the preceding paper. The derivation basically involves limiting the density of the polymer to zero so that polymers do not interact with each other, and thus taking into account the intramolecular part only. The integral equation still has the form of a generalized Percus-Yevick integral equation. The intramolecular correlation function of a polymer of N bonds is recursively generated by means of it from those of polymers of 2, 3,..., (N-1) bonds. The end-to-end distance distribution functions are computed by using the integral equation for various chain lengths, temperatures, and bond lengths in the case of a repulsive soft-sphere potential. Numerical solutions of the recursive integral equation yield universal exponents for the mean square end-to-end distance in two and three dimensions with values which are close to the Flory results: 0.77 and 0.64 vs Flory's values 0.75 and 0.6 for two and three dimensions, respectively. The intramolecular correlation functions computed can be fitted with displaced Gaussian forms. The N dependence of the internal chemical potential is found to saturate after some value of N depending on the ratio of the bond length to the bead radius.

    20. Applications of Control Theory to the Dynamics and Propagation of Cardiac Action Potentials

      PubMed Central

      Muñoz, Laura M.; Stockton, Jonathan F.; Otani, Niels F.

      2011-01-01

      Sudden cardiac arrest is a widespread cause of death in the industrialized world. Most cases of sudden cardiac arrest are due to ventricular fibrillation (VF), a lethal cardiac arrhythmia. Electrophysiological abnormalities such as alternans (a beat-to-beat alternation in action potential duration) and conduction block have been suspected to contribute to the onset of VF. This study focuses on the use of control-systems techniques to analyze and design methods for suppressing these precursor factors. Control-systems tools, specifically controllability analysis and Lyapunov stability methods, were applied to a two-variable Karma model of the action-potential (AP) dynamics of a single cell, to analyze the effectiveness of strategies for suppressing AP abnormalities. State-feedback-integral (SFI) control was then applied to a Purkinje fiber simulated with the Karma model, where only one stimulating electrode was used to affect the system. SFI control converted both discordant alternans and 2:1 conduction block back toward more normal patterns, over a wider range of fiber lengths and pacing intervals compared with a Pyragas-type chaos controller. The advantages conferred by using feedback from multiple locations in the fiber, and using integral (i.e., memory) terms in the controller, are discussed. PMID:20407833

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

      NASA Astrophysics Data System (ADS)

      Verma, Prakash; Bartlett, Rodney J.

      2016-07-01

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

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

      PubMed

      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. PMID:27448875

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

      SciTech Connect

      Zuev, Dmitry; Jagau, Thomas-C.; Krylov, Anna I.; Bravaya, Ksenia B.; Epifanovsky, Evgeny; Shao, Yihan; Sundstrom, Eric; Head-Gordon, Martin

      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.

    4. Electrophilic 5-Substituted Uracils as Potential Radiosensitizers: A Density Functional Theory Study.

      PubMed

      Makurat, Samanta; Chomicz-Mańka, Lidia; Rak, Janusz

      2016-08-18

      Although 5-bromo-2'-deoxyuridine (5BrdU) possesses significant radiosensitizing power in vitro, clinical studies do not confirm any advantages of radiotherapy employing 5BrdU. This situation calls for a continuous search for efficient radiosensitizers. Using the proposed mechanism of radiosensitization by 5BrdU, we propose a series of 5-substituted uracils, XYU, that should undergo efficient dissociative electron attachment. The DFT-calculated thermodynamic and kinetic data concerning the XYU degradations induced by electron addition suggests that some of the scrutinized derivatives have much better characteristics than 5BrdU itself. Synthesis of these promising candidates for radiosensitizers, followed by studies of their radiosensitizing properties in DNA context, and ultimately in cancer cells, are further steps to confirm their potential applicability in anticancer treatment. PMID:27156191

    5. Performance of Density Functional Theory and Relativistic Effective Core Potential for Ru-Based Organometallic Complexes.

      PubMed

      Paranthaman, Selvarengan; Moon, Jiwon; Kim, Joonghan; Kim, Dong Eon; Kim, Tae Kyu

      2016-04-01

      Herein a performance assessment of density functionals used for calculating the structural and energetic parameters of bi- and trimetallic Ru-containing organometallic complexes has been performed. The performance of four popular relativistic effective core potentials (RECPs) has also been assessed. On the basis of the calculated results, the MN12-SX (range-separated hybrid functional) demonstrates good performance for calculating the molecular structures, while MN12-L (local functional) performs well for calculating the energetics, including that of the Ru-Ru bond breaking process. The choice of appropriate density functional is a crucial factor for calculating the energetics. The LANL08 demonstrates the lowest performance of the RECPs for calculating the molecular structures, especially the Ru-Ru bond length. PMID:26986051

    6. The potential for supershear earthquakes in damaged fault zones - theory and observations

      NASA Astrophysics Data System (ADS)

      Huang, Yihe; Ampuero, Jean-Paul; Helmberger, Don V.

      2016-01-01

      The potential for strong ground shaking in large earthquakes partly depends on how fast the earthquake rupture propagates. It is observed that strike-slip earthquakes usually propagate at speeds slower than the Rayleigh wave speed (vR) but occasionally jump to speeds faster than the S wave speed (vs), or supershear speeds. Supershear earthquakes can be more catastrophic and cause unusually large ground motions at long distances. Here we use both fully dynamic rupture simulations and high-resolution seismic observations to show that supershear earthquakes can be induced by damaged fault zones, the low-velocity layers of damaged rocks that typically exist around major faults and serve as waveguides for high-frequency energy. In contrast to supershear ruptures in homogeneous media, supershear ruptures in damaged fault zones can occur under relatively low fault stress and propagate stably at speeds within the range usually considered as unstable.

    7. Using "The Big Bang Theory's" World in Young High-Potentials Education

      NASA Astrophysics Data System (ADS)

      Leitner, J. J.; Taubner, R.-S.; Firneis, M. G.; Hitzenberger, R.

      2014-04-01

      One of the corner stones of the Research Platform: ExoLife, University of Vienna, Austria, is public outreach and education with respect to astrobology, exoplanets, and planetary sciences. Since 2009, several initiatives have been started by the Research Platform to concentrate the interest of students inside and outside the University onto natural sciences. Additionally, there are two special programs - one in adult education and one in training/education of young high-potentials. In these programs, astrobiology (and within this context also planetary sciences) as a very interdisciplinary scientific discipline, which fascinates youngsters and junior scientists, is utilized to direct their thirst for knowledge and their curiosity to natural science topics (see [1, 2]).

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

      PubMed

      Hasselmo, Michael E

      2015-01-01

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

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

      NASA Technical Reports Server (NTRS)

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

      1991-01-01

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

    10. Systematic approximations to the optimized effective potential: Application to orbital-density-functional theory

      NASA Astrophysics Data System (ADS)

      Krieger, J. B.; Li, Yan; Iafrate, G. J.

      1992-11-01

      The integral equation originally derived by Sharp and Horton for the optimized effective potential (OEP) is exactly transformed into an equivalent form from which it is manifestly clear that the OEP, V0xσ(r), is an implicit functional of only \\{niσ\\}, the orbital densities of the occupied states \\{ψiσ\\}, and the corresponding single-particle exchange potentials \\{viσ\\}. Furthermore, the transformed OEP has exactly the same form as one recently developed by the authors [Phys. Rev. A 45, 101 (1992)] from a more heuristic approach, the only difference being that in the present work a term proportional to the gradient of niσ is added to each viσ whose average value when taken over the iσ state is zero. This result leads to the natural development of an iterative approximation for V0xσ, with the zeroth approximation being given by our previous result. The application of this technique to the calculation of the total energy and highest-energy single-particle eigenvalue for selected atoms is presented. In addition, we note that our results are applicable to the calculation of the OEP for any assumed exchange-correlation functional Exc[\\{ψiσ\\}], where viσ is taken as the appropriate functional derivative of Exc. In the case that Exc is a functional of \\{niσ\\} only, as in the case of the local-density approximation with self-interaction correction, the resulting V0xcσ is a functional of the \\{niσ\\} only.

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

      NASA Technical Reports Server (NTRS)

      Ma, Q.; Tipping, R. H.

      1994-01-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2016-04-01

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

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

      NASA Technical Reports Server (NTRS)

      Ashby, Dale L.

      1999-01-01

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

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

      PubMed

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

      2015-08-01

      The first descriptions of carbon monoxide (CO) and its toxic nature appeared in the literature over 100 years ago in separate publications by Drs. Douglas and Haldane. Both men ascribed the deleterious effects of this newly discovered gas to its strong interaction with hemoglobin. Since then the adverse sequelae of CO poisoning has been almost universally attributed to hypoxic injury secondary to CO occupation of oxygen binding sites on hemoglobin. Despite a mounting body of literature suggesting other mechanisms of injury, this pathophysiology and its associated oxygen centric therapies persists. This review attempts to elucidate the remarkably complex nature of CO as a gasotransmitter. While CO's affinity for hemoglobin remains undisputed, new research suggests that its role in nitric oxide release, reactive oxygen species formation, and its direct action on ion channels is much more significant. In the course of understanding the multifaceted character of this simple molecule it becomes apparent that current oxygen based therapies meant to displace CO from hemoglobin may be insufficient and possibly harmful. Approaching CO as a complex gasotransmitter will help guide understanding of the complex and poorly understood sequelae and illuminate potentials for new treatment modalities. PMID:25997893

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

      PubMed

      Al-Abadi, Alaa M; Shahid, Shamsuddin

      2015-09-01

      In this study, index of entropy and catastrophe theory methods were used for demarcating groundwater potential in an arid region using weighted linear combination techniques in geographical information system (GIS) environment. A case study from Badra area in the eastern part of central of Iraq was analyzed and discussed. Six factors believed to have influence on groundwater occurrence namely elevation, slope, aquifer transmissivity and storativity, soil, and distance to fault were prepared as raster thematic layers to facility integration into GIS environment. The factors were chosen based on the availability of data and local conditions of the study area. Both techniques were used for computing weights and assigning ranks vital for applying weighted linear combination approach. The results of application of both modes indicated that the most influential groundwater occurrence factors were slope and elevation. The other factors have relatively smaller values of weights implying that these factors have a minor role in groundwater occurrence conditions. The groundwater potential index (GPI) values for both models were classified using natural break classification scheme into five categories: very low, low, moderate, high, and very high. For validation of generated GPI, the relative operating characteristic (ROC) curves were used. According to the obtained area under the curve, the catastrophe model with 78 % prediction accuracy was found to perform better than entropy model with 77 % prediction accuracy. The overall results indicated that both models have good capability for predicting groundwater potential zones. PMID:26287730

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

      SciTech Connect

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

      2013-10-20

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

    17. Mobile EEG and its potential to promote the theory and application of imagery-based motor rehabilitation.

      PubMed

      Kranczioch, Cornelia; Zich, Catharina; Schierholz, Irina; Sterr, Annette

      2014-01-01

      Studying the brain in its natural state remains a major challenge for neuroscience. Solving this challenge would not only enable the refinement of cognitive theory, but also provide a better understanding of cognitive function in the type of complex and unpredictable situations that constitute daily life, and which are often disturbed in clinical populations. With mobile EEG, researchers now have access to a tool that can help address these issues. In this paper we present an overview of technical advancements in mobile EEG systems and associated analysis tools, and explore the benefits of this new technology. Using the example of motor imagery (MI) we will examine the translational potential of MI-based neurofeedback training for neurological rehabilitation and applied research. PMID:24144637

    18. Interatomic potentials of the heavy van der Waals dimer Hg2: A "test-bed" for theory-to-experiment agreement

      NASA Astrophysics Data System (ADS)

      Krośnicki, M.; Strojecki, M.; Urbańczyk, T.; Pashov, A.; Koperski, J.

      2015-08-01

      New ab initio and revisited experimental studies of the interatomic potentials of ungerade excited and ground electronic energy states of the heavy van der Waals (vdW) dimer Hg2 were used as a "test-bed" for theory-to-experiment comparisons. Representations of the lowest excited- and ground-state Hg2 interatomic potentials were proposed, by using a new analytical approach as well as by using an inverted perturbation approach (IPA). The comparison of the new ab-initio calculated potentials with the results of the analyses illustrates an improved theory-to-experiment agreement for demanding heavy systems such as Hg2.

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

      SciTech Connect

      Wu, Wei; Wang, Jin

      2014-09-14

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

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

      SciTech Connect

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

      2008-01-01

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

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

      NASA Astrophysics Data System (ADS)

      Rudra, Prabir

      2016-07-01

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

    2. Gravitational collapse in Husain space-time for Brans-Dicke gravity theory with power-law potential

      NASA Astrophysics Data System (ADS)

      Rudra, Prabir; Biswas, Ritabrata; Debnath, Ujjal

      2014-12-01

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

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

      PubMed Central

      Wang, Min; Ma, Haifen

      2016-01-01

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

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

      PubMed

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

      2015-10-01

      Excessive, rapid weight gain in early infancy has been linked to risk of later overweight and obesity. Inappropriate infant feeding practices associated with this rapid weight gain are currently of great interest. Understanding the origin of these practices may increase the effectiveness of interventions. Low-income populations in the Southeastern United States are at increased risk for development of inappropriate infant feeding practices, secondary to the relatively low rates of breastfeeding reported from this region. The objective was to use grounded theory methodology (GTM) to explore interactions between mothers and infants that may influence development of feeding practices, and to do so among low-income, primiparous, Southeastern United States mothers. Analysis of 15 in-depth phone interviews resulted in development of a theoretical model in which Mother-Infant Communication Dynamic emerged as the central concept. The central concept suggests a communication pattern developed over the first year of life, based on a positive feedback loop, which is harmonious and results in the maternal perception of mother and infant now speaking the same language. Importantly, though harmonious, this dynamic may result from inaccurate maternal interpretation of infant cues and behaviours, subsequently leading to inappropriate infant feeding practices. Future research should test this theoretical model using direct observation of mother-infant communication, to increase the understanding of maternal interpretation of infant cues. Subsequently, interventions targeting accurate maternal interpretation of and response to infant cues, and impact on rate of infant weight gain could be tested. If effective, health care providers could potentially use these concepts to attenuate excess rapid infant weight gain. PMID:23795678

    5. Relativistic density-functional theory with the optimized effective potential and self-interaction correction: Application to atomic structure calculations (Z=2-106)

      NASA Astrophysics Data System (ADS)

      Tong, Xiao-Min; Chu, Shih-I.

      1998-02-01

      We present a self-interaction-free relativistic density-functional theory (DFT). The theory is based on the extension of our recent nonrelativistic DFT treatment with optimized effective potential (OEP) and self-interaction correction (SIC) [Phys. Rev. A 55, 3406 (1997)] to the relativistic domain. Such a relativistic OEP-SIC procedure yields an orbital-independent single-particle local potential with proper long-range Coulombic (-1/r) behavior. The method is applied to the ground-state energy calculations for atoms with Z=2-106. A comparison with the corresponding nonrelativistic OEP-SIC calculations and other relativistic calculations is made. It is shown that the ionization potentials (obtained from the highest occupied orbital energies) and individual orbital binding energies determined by the present relativistic OEP-SIC method agree well with the experimental data across the Periodic Table.

    6. Exploring the potential of the theory of social representations in community-based health research--and vice versa?

      PubMed

      Howarth, Caroline; Foster, Juliet; Dorrer, Nike

      2004-03-01

      This article seeks to demonstrate the importance of developing a dialogue between social representations theory and community approaches to researching issues of health. We show how we have used the theory within our own research to ground our findings at the level of community. The article is divided into three sections: the recognition of competing systems of knowledge; the role of representations in maintaining stigmatizing practices; and the impact of representations on identities. Each section is illustrated with material drawn from Foster's research on mental illness and Dorrer's research on women's representations of healthy eating. We conclude by arguing that, while social representations theory is a valuable tool for community-based health research, the theory would benefit from developing a more participatory methodology. PMID:15018725

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

      NASA Astrophysics Data System (ADS)

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

      2014-12-01

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

    8. Effect of charge distribution over a chlorophyll dimer on the redox potential of P680 in photosystem II as studied by density functional theory calculations.

      PubMed

      Takahashi, Ryouta; Hasegawa, Koji; Noguchi, Takumi

      2008-06-17

      The effect of charge distribution over a chlorophyll dimer on the redox potential of P680 in photosystem II was studied by density functional theory calculations using the P680 coordinates in the X-ray structure. From the calculated ionization potentials of the dimer and the monomeric constituents, the decrease in the redox potential by charge delocalization over the dimer was estimated to be approximately 140 mV. Such charge delocalization was previously observed in the isolated D1-D2-Cyt b 559 complexes, whereas the charge was primarily localized on P D1 in the core complexes. The calculated potential decrease of approximately 140 mV can explain the inhibition of Y Z oxidation in the former complexes and in turn implies that the charge localization on P D1 upon formation of the core complex increases the P680 potential to the level necessary for water oxidation. PMID:18500822

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

      NASA Astrophysics Data System (ADS)

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

      2014-12-01

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

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

      ERIC Educational Resources Information Center

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

      2011-01-01

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

    11. Parameter-free exchange potential for excitation in the density-functional theory: Application to excitation energies within the fractional-occupation approach

      NASA Astrophysics Data System (ADS)

      Nagy, Á.

      1990-10-01

      The density-functional theory for ensembles of fractional occupation formulated by Gross, Oliveira, and Kohn [Phys. Rev. A 37, 2821 (1988)] has been applied. The excitation energies of several atoms have been determined using a parameter-free exchange potential of Gáspár [Acta Phys. Hung. 35, 213 (1974)]. The calculated excitation energies are in good agreement with the experimental values.

    12. Electron-electron cusp condition and asymptotic behavior for the Pauli potential in pair density functional theory.

      PubMed

      Nagy, A; Amovilli, C

      2008-03-21

      In the ground state, the pair density n can be determined by solving a single auxiliary equation of a two-particle problem. Electron-electron cusp condition and asymptotic behavior for the Pauli potential of the effective potential of the two-particle equation are presented. PMID:18361562

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

      NASA Technical Reports Server (NTRS)

      Hesse, Michael; Birn, Joachim; Schindler, Karl

      1990-01-01

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

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

      PubMed

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

      2015-01-01

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

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

      PubMed Central

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

      2015-01-01

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

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

      SciTech Connect

      Jursic, B.S.

      1996-12-31

      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.

    17. Theory and application of magnetic and self-potential methods in the detection of the Heshituoluogai coal fire, China

      NASA Astrophysics Data System (ADS)

      Shao, Zhenlu; Wang, Deming; Wang, Yanming; Zhong, Xiaoxing

      2014-05-01

      Coal fires are a major problem throughout the world. They threaten the environment and the health of people living nearby and result in significant economic losses. Efficient and economical control of these fires requires that the extent of the subsurface coal fire be delineated. In this paper, we first present laboratory experiments, revealing that new preferential alignment of magnetic moments, newly formed magnetite and thermoremanent magnetization are the root causes of magnetic anomalies in coal fire area. The redox potential and Thomson potential, which are the basis of the self-potential anomalies, are proposed additionally for application. Then, the geological setting and an overview of the Fifth Fire Area (FFA) of the Heshituoluogai coal fire in Xinjiang are introduced in detail. Finally, the magnetic and self-potential methods are combined to delineate the extent of the fire. Several data processing methods such as diurnal fluctuation rectification, reduction to pole and upward continuation are used to process the data to make the interpretation of results more straight forward. The locations of subsurface fire regions delineated by the magnetic and self-potential methods are consistent with the results of ground surveys, indicating that these two methods can be used effectively as a tool for the detection of coal fires.

    18. Applications of velocity potential function to acoustic duct propagation and radiation from inlets using finite element theory

      NASA Technical Reports Server (NTRS)

      Baumeister, K. J.; Majjigi, R. K.

      1979-01-01

      A finite element velocity potential program was developed to study acoustic wave propagation in complex geometries. For irrotational flows, relatively low sound frequencies, and plane wave input, the finite element solutions showed significant effects of inlet curvature and flow gradients on the attenuation of a given acoustic liner in a realistic variable area turbofan inlet. The velocity potential approach can not be used to estimate the effects of rotational flow on acoustic propagation, since the potential acoustic disturbances propagate at the speed of the media in sheared flow. Approaches are discussed that are being considered for extending the finite element solution to include the far field, as well as the internal portion of the duct. A new matrix partitioning approach is presented that can be incorporated in previously developed programs to allow the finite element calculation to be marched into the far field. The partitioning approach provided a large reduction in computer storage and running times.

    19. Relativistic Density Functional Theory with Optimized Effective Potential and Self-Interaction Correction : Application to Atomic Structure Calculations ( Z = 2 to 106)

      NASA Astrophysics Data System (ADS)

      Tong, X. M.; Chu, S. I.

      1998-05-01

      We introduce a self-interaction-free relativistic density functional theory (DFT) for the treatment of both the static and dynamical properties of many-electron atoms (X.M. Tong and S.I. Chu, Phys. Rev. A57), 855 (1998).. The theory is based on the extension of our recent development of non-relativistic DFT treatment (X.M. Tong and S.I. Chu, Phys. Rev. A55), 3406 (1997). with optimized effective potential (OEP) and self-interaction-corrction (SIC) to the relativistic domain. The relativistic OEP/SIC procedure yields orbital-independent single- particle local potential with proper long-range Coulombic (-1/r) behavior and is capable of providing accurate description of the ground, excited, and autoionizing states. The method is applied to the atomic structure calculations of atoms with Z = 2 to 106. Good agreement with the experimental data for both the ionization potentials (obtained from the highest occupied orbital energies) and individual orbital binding energies is obtained across the periodic table. To our knowledage, this is the first DFT calculation that has achieved such a quantitative accuracy. Detailed results will be presented.

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

      ERIC Educational Resources Information Center

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

      2014-01-01

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

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

      Technology Transfer Automated Retrieval System (TEKTRAN)

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

    2. Improving approximate-optimized effective potentials by imposing exact conditions: Theory and applications to electronic statics and dynamics

      NASA Astrophysics Data System (ADS)

      Kurzweil, Yair; Head-Gordon, Martin

      2009-07-01

      We develop a method that can constrain any local exchange-correlation potential to preserve basic exact conditions. Using the method of Lagrange multipliers, we calculate for each set of given Kohn-Sham orbitals a constraint-preserving potential which is closest to the given exchange-correlation potential. The method is applicable to both the time-dependent (TD) and independent cases. The exact conditions that are enforced for the time-independent case are Galilean covariance, zero net force and torque, and Levy-Perdew virial theorem. For the time-dependent case we enforce translational covariance, zero net force, Levy-Perdew virial theorem, and energy balance. We test our method on the exchange (only) Krieger-Li-Iafrate (xKLI) approximate-optimized effective potential for both cases. For the time-independent case, we calculated the ground state properties of some hydrogen chains and small sodium clusters for some constrained xKLI potentials and Hartree-Fock (HF) exchange. The results (total energy, Kohn-Sham eigenvalues, polarizability, and hyperpolarizability) indicate that enforcing the exact conditions is not important for these cases. On the other hand, in the time-dependent case, constraining both energy balance and zero net force yields improved results relative to TDHF calculations. We explored the electron dynamics in small sodium clusters driven by cw laser pulses. For each laser pulse we compared calculations from TD constrained xKLI, TD partially constrained xKLI, and TDHF. We found that electron dynamics such as electron ionization and moment of inertia dynamics for the constrained xKLI are most similar to the TDHF results. Also, energy conservation is better by at least one order of magnitude with respect to the unconstrained xKLI. We also discuss the problems that arise in satisfying constraints in the TD case with a non-cw driving force.

    3. Improving approximate-optimized effective potentials by imposing exact conditions: Theory and applications to electronic statics and dynamics

      SciTech Connect

      Kurzweil, Yair; Head-Gordon, Martin

      2009-07-15

      We develop a method that can constrain any local exchange-correlation potential to preserve basic exact conditions. Using the method of Lagrange multipliers, we calculate for each set of given Kohn-Sham orbitals a constraint-preserving potential which is closest to the given exchange-correlation potential. The method is applicable to both the time-dependent (TD) and independent cases. The exact conditions that are enforced for the time-independent case are Galilean covariance, zero net force and torque, and Levy-Perdew virial theorem. For the time-dependent case we enforce translational covariance, zero net force, Levy-Perdew virial theorem, and energy balance. We test our method on the exchange (only) Krieger-Li-Iafrate (xKLI) approximate-optimized effective potential for both cases. For the time-independent case, we calculated the ground state properties of some hydrogen chains and small sodium clusters for some constrained xKLI potentials and Hartree-Fock (HF) exchange. The results (total energy, Kohn-Sham eigenvalues, polarizability, and hyperpolarizability) indicate that enforcing the exact conditions is not important for these cases. On the other hand, in the time-dependent case, constraining both energy balance and zero net force yields improved results relative to TDHF calculations. We explored the electron dynamics in small sodium clusters driven by cw laser pulses. For each laser pulse we compared calculations from TD constrained xKLI, TD partially constrained xKLI, and TDHF. We found that electron dynamics such as electron ionization and moment of inertia dynamics for the constrained xKLI are most similar to the TDHF results. Also, energy conservation is better by at least one order of magnitude with respect to the unconstrained xKLI. We also discuss the problems that arise in satisfying constraints in the TD case with a non-cw driving force.

    4. Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations.

      PubMed

      Rooman, Marianne; Wintjens, René

      2014-04-01

      DNA is subject to oxidative damage due to radiation or by-products of cellular metabolism, thereby creating electron holes that migrate along the DNA stacks. A systematic computational analysis of the dependence of the electronic properties of nucleobase stacks on sequence and conformation was performed here, on the basis of single- and double-stranded homo-nucleobase stacks of 1-10 bases or 1-8 base pairs in standard A-, B-, and Z-conformation. First, several levels of theory were tested for calculating the vertical ionization potentials of individual nucleobases; the M06-2X/6-31G* hybrid density functional theory method was selected by comparison with experimental data. Next, the vertical ionization potential, and the Mulliken charge and spin density distributions were calculated and considered on all nucleobase stacks. We found that (1) the ionization potential decreases with the number of bases, the lowest being reached by Gua≡Cyt tracts; (2) the association of two single strands into a double-stranded tract lowers the ionization potential significantly (3) differences in ionization potential due to sequence variation are roughly three times larger than those due to conformational modifications. The charge and spin density distributions were found (1) to be located toward the 5'-end for single-stranded Gua-stacks and toward the 3'-end for Cyt-stacks and basically delocalized over all bases for Ade- and Thy-stacks; (2) the association into double-stranded tracts empties the Cyt- and Thy-strands of most of the charge and all the spin density and concentrates them on the Gua- and Ade-strands. The possible biological implications of these results for transcription are discussed. PMID:23582046

    5. Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations

      PubMed Central

      Rooman, Marianne; Wintjens, René

      2013-01-01

      DNA is subject to oxidative damage due to radiation or by-products of cellular metabolism, thereby creating electron holes that migrate along the DNA stacks. A systematic computational analysis of the dependence of the electronic properties of nucleobase stacks on sequence and conformation was performed here, on the basis of single- and double-stranded homo-nucleobase stacks of 1–10 bases or 1–8 base pairs in standard A-, B-, and Z-conformation. First, several levels of theory were tested for calculating the vertical ionization potentials of individual nucleobases; the M06-2X/6-31G* hybrid density functional theory method was selected by comparison with experimental data. Next, the vertical ionization potential, and the Mulliken charge and spin density distributions were calculated and considered on all nucleobase stacks. We found that (1) the ionization potential decreases with the number of bases, the lowest being reached by Gua≡Cyt tracts; (2) the association of two single strands into a double-stranded tract lowers the ionization potential significantly (3) differences in ionization potential due to sequence variation are roughly three times larger than those due to conformational modifications. The charge and spin density distributions were found (1) to be located toward the 5′-end for single-stranded Gua-stacks and toward the 3′-end for Cyt-stacks and basically delocalized over all bases for Ade- and Thy-stacks; (2) the association into double-stranded tracts empties the Cyt- and Thy-strands of most of the charge and all the spin density and concentrates them on the Gua- and Ade-strands. The possible biological implications of these results for transcription are discussed. PMID:23582046

    6. Viscous/potential flow about multi-element two-dimensional and infinite-span swept wings - Theory and experiment

      NASA Technical Reports Server (NTRS)

      Olson, L. E.; Dvorak, F. A.

      1976-01-01

      The viscous subsonic flow past two-dimensional and infinite-span swept multi-component airfoils is studied theoretically and experimentally. The computerized analysis is based on iteratively coupled boundary-layer and potential-flow analysis. The method, which is restricted to flows with only slight separation, gives surface pressure distribution, chordwise and spanwise boundary-layer characteristics, lift, drag, and pitching moment for airfoil configurations with up to four elements. Merging confluent boundary layers are treated. Theoretical predictions are compared with an exact theoretical potential flow solution and with experimental measures made in the Ames 40- by 80-Foot Wind Tunnel for both two-dimensional and infinite-span swept wing configurations. Section lift characteristics are accurately predicted for zero and moderate sweep angles where flow separation effects are negligible.

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

      NASA Technical Reports Server (NTRS)

      Smith, J. R.

      1969-01-01

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

    8. Viscous/potential flow about multi-element two-dimensional and infinite-span swept wings: Theory and experiment

      NASA Technical Reports Server (NTRS)

      Olson, L. E.; Dvorak, F. A.

      1975-01-01

      The viscous subsonic flow past two-dimensional and infinite-span swept multi-component airfoils is studied theoretically and experimentally. The computerized analysis is based on iteratively coupled boundary layer and potential flow analysis. The method, which is restricted to flows with only slight separation, gives surface pressure distribution, chordwise and spanwise boundary layer characteristics, lift, drag, and pitching moment for airfoil configurations with up to four elements. Merging confluent boundary layers are treated. Theoretical predictions are compared with an exact theoretical potential flow solution and with experimental measures made in the Ames 40- by 80-Foot Wind Tunnel for both two-dimensional and infinite-span swept wing configurations. Section lift characteristics are accurately predicted for zero and moderate sweep angles where flow separation effects are negligible.

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

      NASA Astrophysics Data System (ADS)

      Los, Victor F.; Los, Nicholas V.

      2016-04-01

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

    10. Applications of velocity potential function to acoustic duct propagation and radiation from inlets using finite element theory

      NASA Technical Reports Server (NTRS)

      Baumeister, K. J.; Majjigi, R. K.

      1979-01-01

      A finite element velocity potential program has been developed to study acoustic wave propagation in complex geometries. For irrotational flows, relatively low sound frequencies, and plane wave input, the finite element solutions show significant effects of inlet curvature and flow gradients on the attenuation of a given acoustic liner in a realistic variable area turbofan inlet. In addition, as shown in the paper, the velocity potential approach can not be used to estimate the effects of rotational flow on acoustic propagation since the potential acoustic disturbances propagate at the speed of the media in sheared flow. Approaches are discussed that are being considered for extending the finite element solution to include the far field as well as the internal portion of the duct. A new matrix partitioning approach is presented that can be incorporated in previously developed programs to allow the finite element calculation to be marched into the far field. The partitioning approach provides a large reduction in computer storage and running times.

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

      PubMed

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

      2016-07-18

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

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

      PubMed

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

      2016-02-24

      We report a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs), namely single-walled (SW) aluminosilicate (AlSi), SW aluminogermanate (AlGe), SW methylated aluminosilicate (AlSi-Me), and double-walled (DW) AlGe NTs. Simulations with three different semi-local and dispersion-corrected DFT-functionals reveal that the NT wall-polarization can be increased by nearly a factor of four going from SW-AlSi-Me to DW-AlGe. Absolute vacuum alignment of the NT electronic bands and comparison with those of rutile and anatase TiO2 suggest that the NTs may exhibit marked propensity to both photo-reduction and hole-scavenging. Characterization of the NTs' band-separation and optical properties reveal the occurrence of (near-)UV inside-outside charge-transfer excitations, which may be effective for electron-hole separation and enhanced photocatalytic activity. Finally, the effects of the NTs' wall-polarization on the absolute alignment of electron and hole acceptor states of interacting water (H2O) molecules are quantified and discussed. PMID:26808452

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

      NASA Astrophysics Data System (ADS)

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

      2016-02-01

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

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

      SciTech Connect

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

      2011-01-01

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

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

      PubMed

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

      2016-05-10

      The calculation of redox potentials involves large energetic terms arising from gas phase ionization energies, thermodynamic contributions, and solvation energies of the reduced and oxidized species. In this work we study the performance of a wide range of wave function and density functional theory methods for the prediction of ionization energies and aqueous one-electron oxidation potentials of a set of 19 organic molecules. Emphasis is placed on evaluating methods that employ the computationally efficient local pair natural orbital (LPNO) approach, as well as several implementations of coupled cluster theory and explicitly correlated F12 methods. The electronic energies are combined with implicit solvation models for the solvation energies. With the exception of MP2 and its variants, which suffer from enormous errors arising at least partially from the poor Hartree-Fock reference, ionization energies can be systematically predicted with average errors below 0.1 eV for most of the correlated wave function based methods studies here, provided basis set extrapolation is performed. LPNO methods are the most efficient way to achieve this type of accuracy. DFT methods show in general larger errors and suffer from inconsistent behavior. The only exception is the M06-2X functional which is found to be competitive with the best LPNO-based approaches for ionization energies. Importantly, the limiting factor for the calculation of accurate redox potentials is the solvation energy. The errors in the predicted solvation energies by all continuum solvation models tested in this work dominate the final computed reduction potential, resulting in average errors typically in excess of 0.3 V and hence obscuring the gains that arise from choosing a more accurate electronic structure method. PMID:27065224

    16. Theory of the photodissociation of ozone in the Hartley continuum: Potential energy surfaces, conical intersections, and photodissociation dynamics

      NASA Astrophysics Data System (ADS)

      Baloïtcha, Ezinvi; Balint-Kurti, Gabriel G.

      2005-07-01

      Ab initio potential energy and transition dipole moment surfaces are presented for the five lowest singlet even symmetry electronic states of ozone. The surfaces are calculated using the complete active space self consistent field method followed by contracted multireference configuration interaction (MRCI) calculations. A slightly reduced augmented correlation consistent valence triple-zeta orbital basis set is used. The ground and excited state energies of the molecule have been computed at 9282 separate nuclear geometries. Cuts through the potential energy surfaces, which pass through the geometry of the minimum of the ground electronic state, show several closely avoided crossings. Close examination, and higher level calculations, very strongly suggests that some of these seemingly avoided crossings are in fact associated with non-symmetry related conical intersections. Diabatic potential energy and transition dipole moment surfaces are created from the computed ab initio adiabatic MRCI energies and transition dipole moments. The transition dipole moment connecting the ground electronic state to the diabatic B˜ state surface is by far the strongest. Vibrational-rotational wavefunctions and energies are computed using the ground electronic state. The energy level separations compare well with experimentally determined values. The ground vibrational state wavefunction is then used, together with the diabatic B˜←X transition dipole moment surface, to form an initial wavepacket. The analysis of the time-dependent quantum dynamics of this wavepacket provides the total and partial photodissociation cross sections for the system. Both the total absorption cross section and the predicted product quantum state distributions compare well with experimental observations. A discussion is also given as to how the observed alternation in product diatom rotational state populations might be explained.

    17. Model core potentials for studies of scalar-relativistic effects and spin-orbit coupling at Douglas-Kroll level. I. Theory and applications to Pb and Bi.

      PubMed

      Zeng, Tao; Fedorov, Dmitri G; Klobukowski, Mariusz

      2009-09-28

      A theory of model core potentials that can treat spin-orbit-coupling (SOC) effects at the level of Douglas-Kroll formalism has been developed. By storing the damping effect of kinematic operator in the Douglas-Kroll spin-orbit operator into an additional set of basis set contraction coefficients, the Breit-Pauli spin-orbit code in the GAMESS-US program was successfully used to perform Douglas-Kroll spin-orbit calculations. It was found that minute errors in the radial functions of valence orbitals lead to large errors in the spin-orbit energy levels and thus fitting the radial part of the spin-orbit matrix elements is necessary in model core potential parametrization. The first model core potentials that include the new formalism were developed for two 6p-block elements, Pb and Bi. The valence space of the 5p, 5d, 6s, and 6p orbitals was used because of the large SOC between the 5p and 6p orbitals. The model core potentials were validated in the calculations of atomic properties as well as spectroscopic constants of diatomic metal hydrides. The agreement between results of the model core potential and all-electron calculations was excellent, with energy errors of hundreds of cm(-1) and hundredths of eV, r(e) errors of thousandths of A, and omega(e) errors under 20 cm(-1). Two kinds of interplay between SOC effect and bonding process (antibonding and bonding SOC) were demonstrated using spin-free term potential curves of PbH and BiH. The present study is the first extension of the model core potential method beyond Breit-Pauli to Douglas-Kroll SOC calculations. PMID:19791854

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

      NASA Technical Reports Server (NTRS)

      Pineda, Evan J.; Waas, Anthony M.

      2012-01-01

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

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

      NASA Technical Reports Server (NTRS)

      Pineda, Evan J.; Waas, Anthony M.

      2011-01-01

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

    20. Bedrock temperature as a potential method for monitoring change in crustal stress: Theory, in situ measurement, and a case history

      NASA Astrophysics Data System (ADS)

      Chen, Shunyun; Liu, Peixun; Liu, Liqiang; Ma, Jin

      2016-06-01

      Experimental studies have confirmed that temperature is notably affected by rock deformation; therefore, change in crustal stress should be indicated by measurable changes in bedrock temperature. In this work, we investigated the possibility that the bedrock temperature might be used to explore the state of crustal stress. In situ measurement of bedrock temperature at three stations from 2011 to 2013 was used as the basis for the theoretical analysis of this approach. We began with theoretical analyses of temperature response to change in crustal stress, and of the effect of heat conduction. This allowed distinction between temperature changes produced by crustal stress (stress temperature) from temperature changes caused by conduction from the land surface (conduction temperature). Stress temperature has two properties (synchronous response and a high-frequency feature) that allow it to be distinguished from conduction temperature. The in situ measurements confirmed that apparently synchronous changes in the stress temperature of the bedrock occur and that there exist obvious short-term components of the in situ bedrock temperature, which agrees with theory. On 20 April 2013, an earthquake occurred 95 km away from the stations, fortuitously providing a case study by which to verify our method for obtaining the state of crustal stress using temperature. The results indicated that the level of local or regional seismic activity, representing the level of stress adjustment, largely accords with the stress temperature. This means that the bedrock temperature is a tool that might be applied to understand the state of stress during seismogenic tectonics. Therefore, it is possible to record changes in the state of crustal stress in a typical tectonic position by long-term observation of bedrock temperature. Hereby, the measurement of bedrock temperature has become a new tool for gaining insight into changes in the status of shallow crustal stress.

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

      PubMed

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

      2013-05-30

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

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

      NASA Astrophysics Data System (ADS)

      Weatherford, Charles; Gebremedhin, Daniel

      2016-03-01

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

    3. Non-covalent interactions in extended systems described by the Effective Fragment Potential method: Theory and application to nucleobase oligomers

      PubMed Central

      Ghosh, Debashree; Kosenkov, Dmytro; Vanovschi, Vitalii; Williams, Christopher F.; Herbert, John M.; Gordon, Mark S.; Schmidt, Michael W.; Slipchenko, Lyudmila V.; Krylov, Anna I.

      2010-01-01

      The implementation of the Effective Fragment Potential (EFP) method within the Q-Chem electronic structure package is presented. The EFP method is used to study non-covalent π – π and hydrogen-bonding interactions in DNA strands. Since EFP is a computationally inexpensive alternative to high-level ab initio calculations, it is possible to go beyond the dimers of nucleic acid bases and to investigate the asymptotic behavior of different components of the total interaction energy. The calculations demonstrated that the dispersion energy is a leading component in π-stacked oligomers of all sizes. Exchange-repulsion energy also plays an important role. The contribution of polarization is small in these systems, whereas the magnitude of electrostatics varies. Pairwise fragment interactions (i.e., the sum of dimer binding energies) were found to be a good approximation for the oligomer energy. PMID:21067134

    4. Instantaneous normal mode theory of diffusion and the potential energy landscape: Application to supercooled liquid CS2

      NASA Astrophysics Data System (ADS)

      Li, Wu-Xiong; Keyes, T.

      1999-09-01

      The pure translation (TR) imaginary-frequency (or unstable) instantaneous normal modes (INM), which we have proposed as representative of barrier crossing and diffusion, are obtained for seven densities and eight temperatures of supercooled and near-melting liquid CS2 via computer simulation. The self-diffusion constant D, with a range of over two decades, has been determined previously for these 56 states [Li and Keyes, J. Chem. Phys. 111, 328 (1999)], allowing a comprehensive test of the relation of INM to diffusion. INM theory is reviewed and extended. At each density Arrhenius T-dependence is found for the fraction fu of unstable modes, for the product <ω>ufu of the fraction times the averaged unstable frequency, and for D. The T-dependence of D is captured very accurately by fu at higher densities and by <ω>ufu at lower densities. Since the T-dependence of <ω>u is weak at high density, the formula D∝<ω>ufu provides a good representation at all densities; it is derived for the case of low-friction barrier crossing. Density-dependent activation energies determined by Arrhenius fits to <ω>ufu are in excellent agreement with those found from D. Thus, activation energies may be obtained with INM, requiring far less computational effort than an accurate simulation of D in supercooled liquids. Im-ω densities of states, <ρuTR(ω,T)>, are fit to the function a(T)ω exp[-(a2(T)ω/√T )a3(T)]. The strong T-dependence of D, absent in Lennard-Jones (LJ) liquids, arises from the multiplicative factor a(T); its activation energy is determined by the inflection-point energy on barriers to diffusion. Values of the exponent a3(T) somewhat greater than 2.0 suggest that liquid CS2 is nonfragile in the extended Angell-Kivelson scheme for the available states. A striking contrast is revealed between CS2 and LJ; a3→2 at low-T in CS2 and at high-T in LJ. The INM interpretation is that barrier height fluctuations in CS2 are negligible at low-T but grow with increasing T

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

      NASA Astrophysics Data System (ADS)

      Yonehara, Takehiro; Takatsuka, Kazuo

      2012-12-01

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

    6. Electron-accepting potential of solvents determines photolysis rates of polycyclic aromatic hydrocarbons: experimental and density functional theory study.

      PubMed

      Shao, Jianping; Chen, Jingwen; Xie, Qing; Wang, Ying; Li, Xuehua; Hao, Ce

      2010-07-15

      Photochemical behaviour of polycyclic aromatic hydrocarbons (PAHs) is strongly dependent on the physical and chemical nature of the media in/on which they exist. To understand the media effects, the photolysis of phenanthrene (PHE) and benzo[a]pyrene (BaP) in several solvents was investigated. Distinct photolysis rate constants for PHE and BaP in the different solvents were observed. Some theoretical parameters reflecting the solvent properties were computed and employed to explain the solvent effects. Acetone competitively absorbed light with PHE and BaP, and the excited acetone molecules played different roles for the photodegradation of PHE and BaP. The photolysis rate constants of PHE and BaP in hexane, isopropanol, ethanol, methanol, acetonitrile and dichloromethane were observed to correlate with the electron-accepting potential of the solvent molecules. Absolute electronegativity of the solvents linearly correlated with the photolytic activity (log k) of the PAHs significantly. The results are important for better understanding the photodegradation mechanism of PAHs in different media. PMID:20303660

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

      PubMed

      Rahmati, Omid; Melesse, Assefa M

      2016-10-15

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

    8. Genesis, stability and preservation potential of large lateral moraines of Alpine valley glaciers - towards a unifying theory

      NASA Astrophysics Data System (ADS)

      Lukas, S.; Graf, A.; Coray, S.; Schlüchter, C.

      2012-04-01

      Findelengletscher strongly suggest that proximal layers of reworked pre-existing sediments and/or basal traction zone till have been plastered onto the moraine core in several locations, causing a high degree of overconsolidation and strongly-clustered fabric eigenvalues (S1 ≤ 0.94) with clustering parallel to the moraine crestline. This suggests that a combination of basal-lateral drag and lateral plastering produces the observed proximal stability and ensures a high preservation potential. The data are synthesised into a conceptual model that describes Alpine lateral moraines as structurally complex landforms that do not just record a single event as often surmised; implications for palaeo-glacier reconstruction and the application of numerical dating methods are also discussed.

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

      PubMed

      Tan, Samuel Y S; Izgorodina, Ekaterina I

      2016-06-14

      The effective fragment potential (EFP) method that decomposes the interaction energy as a sum of the five fundamental forces-electrostatic, exchange-repulsion, polarization, dispersion, and charge transfer-was applied to a large test set of ionic liquid ion pairs and compared against the state-of-the-art method, Symmetry-Adapted Perturbation Theory (SAPT). The ion pairs include imidazolium and pyrrolidinium cations combined with anions that are routinely used in the field of ionic liquids. The aug-cc-pVDZ, aug-cc-pVTZ, and 6-311++G(d,p) basis sets were used for EFP, while SAPT2+3/aug-cc-pVDZ provided the benchmark energies. Differences between the two methods were found to be large, and strongly dependent on the anion type. For the aug-cc-pVTZ basis set, which produced the least errors, average relative errors were between 2.3% and 18.4% for pyrrolidinium ion pairs and between 2.1% and 27.7% for imidazolium ion pairs for each individual energetic component (excluding charge transfer), as well as the total interaction energy. Charge transfer gave the largest relative errors: 56% and 63% on average for pyrrolidinium- and imidazolium-based ion pairs, respectively. Scaling of the EFP components against SAPT2+3 showed improvement for polarization (induction) and dispersion terms, thus indicating potential for the development of cost-effective alternatives for intermolecular induction and dispersion potentials for ionic liquids. PMID:27116302

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

      NASA Astrophysics Data System (ADS)

      Anatole von Lilienfeld, O.

      2013-08-01

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

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

      NASA Astrophysics Data System (ADS)

      DeYonker, Nathan J.; Peterson, Kirk A.

      2013-04-01

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

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

      PubMed Central

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

      2012-01-01

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

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

      SciTech Connect

      Scarpitta, S.C.

      1995-03-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2009-08-01

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

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

      NASA Technical Reports Server (NTRS)

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

      1981-01-01

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

    16. Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory

      SciTech Connect

      DiLabio, Gino A.; Koleini, Mohammad

      2014-05-14

      Dispersion-correcting potentials (DCPs) are atom-centered Gaussian functions that are applied in a manner that is similar to effective core potentials. Previous work on DCPs has focussed on their use as a simple means of improving the ability of conventional density-functional theory methods to predict the binding energies of noncovalently bonded molecular dimers. We show in this work that DCPs developed for use with the LC-ωPBE functional along with 6-31+G(2d,2p) basis sets are capable of simultaneously improving predicted noncovalent binding energies of van der Waals dimer complexes and covalent bond dissociation enthalpies in molecules. Specifically, the DCPs developed herein for the C, H, N, and O atoms provide binding energies for a set of 66 noncovalently bonded molecular dimers (the “S66” set) with a mean absolute error (MAE) of 0.21 kcal/mol, which represents an improvement of more than a factor of 10 over unadorned LC-ωPBE/6-31+G(2d,2p) and almost a factor of two improvement over LC-ωPBE/6-31+G(2d,2p) used in conjunction with the “D3” pairwise dispersion energy corrections. In addition, the DCPs reduce the MAE of calculated X-H and X-Y (X,Y = C, H, N, O) bond dissociation enthalpies for a set of 40 species from 3.2 kcal/mol obtained with unadorned LC-ωPBE/6-31+G(2d,2p) to 1.6 kcal/mol. Our findings demonstrate that broad improvements to the performance of DFT methods may be achievable through the use of DCPs.

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

      NASA Astrophysics Data System (ADS)

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

      2016-07-01

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

    18. Mass transfer based on chemical potential theory: ZnSO{sub 4}/H{sub 2}SO{sub 4}/D2EHPA

      SciTech Connect

      Klocker, H.; Bart, H.J.; Marr, R.; Mueller, H.

      1997-10-01

      The zinc sulfate/D2EHPA system is used commercially for the recovery of zinc from waste streams and secondary materials. A fundamental model based on chemical reaction kinetics and diffusional mass transfer for the extraction of zinc sulfate with di(2-ethylhexyl) phosphoric acid (D2EHPA) in n-heptane at 25 C was developed. Gradients of the chemical potential were used as the driving force for diffusion. Activity coefficients and their derivatives were calculated from the Pitzer equation in the aqueous phase, while the organic non-ideality was considered by the Hildebrand-Scott treatment. The Nerst-Planck equation was chosen for describing the diffusion of aqueous ions, paying special care to the formation of hydrogen sulfate. It was assumed that this fast ionic reaction can be described in terms of the mass action law in the bulk and film. For the multicomponent mass transfer of the organic species, the Maxwell-Stefan theory was adopted. A kinetic equation for the extraction of zinc with D2EHPA, which considers the adsorption of the D2EHPA molecules at the interface based on the Langmuir law, was suitable for the experimental data. Organic zinc concentration vs. time was obtained in a type of Lewis cell with vibrational mixing. Molar fluxes were calculated by fitting it with rational functions, which were analytically differentiated. Initial conditions of the experiments cover a wide range of the zinc (0.1 mM to 0.05 M), D2EHPA, and sulfuric acid concentration. Experimental fluxes could be well described by this model when chemical kinetics and mass transfer were considered. In particular, the resistance to mass transfer in the organic film is important.

    19. Improved solution for potential flow about arbitrary axisymmetric bodies by the use of a higher-order surface source method. Part 1. Theory and results. [the parobolic-element linear source method

      NASA Technical Reports Server (NTRS)

      Hess, J. L.; Martin, R. P., Jr.

      1974-01-01

      The surface-source method of calculating potential flow is improved by refining the underlying numerical analysis. The analysis uses parabolic elements and linearly-varying source density. The result is a large increase in computing speed and accuracy. The theory is described, and the effectiveness of the modification is illustrated.

    20. CONSTRUCTION OF EDUCATIONAL THEORY MODELS.

      ERIC Educational Resources Information Center

      MACCIA, ELIZABETH S.; AND OTHERS

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

    1. String Theory and Gauge Theories

      SciTech Connect

      Maldacena, Juan

      2009-02-20

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

    2. Generalized transition state theory calculations for the reactions D+H2 and H+D2 using an accurate potential energy surface: Explanation of the kinetic isotope effect

      NASA Astrophysics Data System (ADS)

      Garrett, Bruce C.; Truhlar, Donald G.

      1980-03-01

      Rate constants are calculated for the reactions D+H2→DH+H and H+D2→HD+D and compared to measured values. An accurate potential energy surface, based on the ab initio calculations of Liu and Siegbahn, was used. Rates were calculated using both conventional transition state theory and canonical variational theory. In the former, the generalized transition state dividing surface is located at the saddle point; in the latter it is located to maximize the generalized free energy of activation. We show that, in the absence of tunneling corrections, locating the generalized-transition-state dividing surface variationally has an important quantitative effect on the predicted rate constants for these systems and that, when tunneling is included, most of the effect of using a better dividing surface can be included in conventional transition state theory for these systems by using a consistent transmission coefficient for quantal scattering by the vibrationally adiabatic potential energy curve. Tunneling effects are important for these reactions even for temperatures larger than 400 K. We show how to separate classical recrossing effects from quantal corrections on reaction-coordinate motion in both the transmission coefficients and the kinetic isotope effects. Our most complete calculations are in excellent agreement with most of the measured rate constants and kinetic isotope effects.

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

      SciTech Connect

      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.

    4. Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

      NASA Astrophysics Data System (ADS)

      Poater, Jordi; van Lenthe, Erik; Baerends, Evert Jan

      2003-05-01

      In this paper, an orbital-dependent Kohn-Sham exchange-correlation potential, the so-called statistical average of (model) orbital potentials, is applied to the calculation of nuclear magnetic resonance chemical shifts of a series of simple molecules containing H, C, N, O, and F. It is shown that the use of this model potential leads to isotropic chemical shifts which are substantially improved over both local and gradient-corrected functionals, especially for nitrogen and oxygen atoms. This improvement in the chemical shift calculations can be attributed to the increase in the gap between highest occupied and lowest unoccupied orbitals, thus correcting the excessively large paramagnetic contributions, which have been identified to give deficient chemical shifts with both the local-density approximation and with gradient-corrected functionals. This is in keeping with the improvement by the statitical average of orbital model potentials for response properties in general and for excitation energies in particular. The present results are comparable in accuracy to those previously reported with self-interaction corrected functionals by Patchovskii et al., but still inferior to those obtained with accurate Kohn-Sham potentials by Wilson and Tozer. However, the present approach is computationally expedient and routinely applicable to all systems, requiring virtually the same computational effort as local-density and generalized-gradient calculations.

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

      PubMed

      Misquitta, Alston J; Stone, Anthony J

      2016-09-13

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

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

      NASA Technical Reports Server (NTRS)

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

      1991-01-01

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

    7. Classical Aerodynamic Theory

      NASA Technical Reports Server (NTRS)

      Jones, R. T. (Compiler)

      1979-01-01

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

    8. A first-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: Theory and application to aqueous phenol and phenolate

      PubMed Central

      Ghosh, Debashree; Roy, Anirban; Seidel, Robert; Winter, Bernd; Bradforth, Stephen; Krylov, Anna I.

      2012-01-01

      The effect of hydration on the lowest vertical ionization energy (VIE) of phenol and phenolate solvated in bulk water was characterized using the equation-of-motion ionization potential coupled-cluster (EOM-IP-CCSD) and effective fragment potential (EFP) methods (referred to as EOM/EFP), and determined experimentally by valence photo-emission measurements using microjets and synchrotron radiation. The computed solvent-induced shifts in VIEs (ΔVIE) are −0.66 eV and +5.72 eV for phenol and phenolate, respectively. Our best estimates of the absolute values of VIEs (7.9 and 7.7 eV for phenol and phenolate) agree reasonably well with the respective experimental values (7.8±0.1 eV and 7.1±0.1 eV). The EOM/EFP scheme was benchmarked against full EOM-IP-CCSD using micro-solvated phenol and phenolate clusters. A protocol for calculating redox potentials with EOM/EFP was developed based on linear response approximation (LRA) of free energy determination. The oxidation potentials of phenol and phenolate calculated using LRA and EOM/EFP are 1.32 V and 0.89 V, respectively; they agree well with experimental values. PMID:22497288

    9. Coherent potential theory of a random binary alloy Effects of scattering from two-sites clusters and off-diagonal randomness

      NASA Technical Reports Server (NTRS)

      Moorjani, K.; Tanaka, T.; Sokoloski, M. M.; Bose, S. M.

      1974-01-01

      Extension of the single-site coherent potential approximation for random binary alloys to include the effect of off-diagonal randomness and pair scattering. This extension is achieved by analyzing a one-band model of a random binary alloy in terms of a two-sites coherent potential approximation. Numerical results are presented for a number of different alloys. In the overlapping-band case, the presence of off-diagonal randomness is shown to modify the bandwidths to values larger than those obtained from the virtual-crystal approximation. A simple iterative procedure is described for overcoming the convergence difficulties in the split-band case. In this limit, the inclusion of pair scattering and off-diagonal randomness is found to lead to the appearance of structure in the density of states of the minority component band.

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

      PubMed

      Shen, Lin; Yang, Weitao

      2016-04-12

      We developed a new multiresolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantum mechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantum mechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer. PMID:26930454

    11. Ostwald ripening theory

      NASA Technical Reports Server (NTRS)

      Baird, J. K.

      1986-01-01

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

    12. A periodic density functional theory study of tetrazole adsorption on anatase surfaces: potential application of tetrazole rings in dye-sensitized solar cells.

      PubMed

      Chermahini, Alireza Najafi; Hosseinzadeh, Behzad; Beni, Alireza Salimi; Teimouri, Abbas; Moradi, Mahmood

      2014-02-01

      A density functional theory (DFT) method (periodic DMol(3)) with full geometry optimization was used to study the adsorption of tautomeric forms of tetrazole on anatase TiO2 (101), (100), and (001) surfaces. It was found that the adsorption of tetrazole on the TiO2 surfaces does not proceed via a dissociative process, and negative shifts in the Fermi level of TiO2 were noted upon N-containing heterocycle adsorption. The configuration of the tetrazole during adsorption and the corresponding adsorption energies on different surfaces and sites were estimated. In addition, it was found that tetrazole may be adsorbed on TiO2 surfaces through an interaction between a cation on the surface and a lone pair on the N1 or N2 atom of the tetrazole molecule. The results indicate that the adsorption of tetrazole through the N2 position (leading to the 1H tautomer) on an anatase TiO2 surface is favored over adsorption through the N1 position. In addition, it was observed that the photocatalytic activity of tetrazole-doped TiO2 is higher than that of a pure anatase TiO2 surface. PMID:24522378

    13. Dempster-Shafer theory and connections to Choquet's theory of capacities and information theory

      NASA Astrophysics Data System (ADS)

      Peri, Joseph S. J.

      2014-06-01

      The axiomatic development of information theory, during the 1960's, led to the discovery of various composition laws. The Wiener-Shannon law is well understood, but the Inf law holds particular interest because it creates a connection with the Dempster-Shafer theory. Proceeding along these lines, in a previous paper, I demonstrated the connection between the Dempster-Shafer theory and Information theory. In 1954, Gustave Choquet developed the theory of capacities in connection with potential theory. The basic concepts of capacity theory arise from electrostatics, but a capacity is a generalization of the concept of measure in Analysis. It is well known that Belief and Plausibility in the Dempster-Shafer theory are Choquet capacities. However, it is not well known that the inverse of an information measure is a Choquet capacity. The objective of this paper is to demonstrate the connections among the Dempster- Shafer theory, Information theory and Choquet's theory of capacities.

    14. Power laws from linear neuronal cable theory: power spectral densities of the soma potential, soma membrane current and single-neuron contribution to the EEG.

      PubMed

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

      2014-11-01

      Power laws, that is, power spectral densities (PSDs) exhibiting 1/f(α) behavior for large frequencies f, have been observed both in microscopic (neural membrane potentials and currents) and macroscopic (electroencephalography; EEG) recordings. While complex network behavior has been suggested to be at the root of this phenomenon, we here demonstrate a possible origin of such power laws in the biophysical properties of single neurons described by the standard cable equation. Taking advantage of the analytical tractability of the so called ball and stick neuron model, we derive general expressions for the PSD transfer functions for a set of measures of neuronal activity: the soma membrane current, the current-dipole moment (corresponding to the single-neuron EEG contribution), and the soma membrane potential. These PSD transfer functions relate the PSDs of the respective measurements to the PSDs of the noisy input currents. With homogeneously distributed input currents across the neuronal membrane we find that all PSD transfer functions express asymptotic high-frequency 1/f(α) power laws with power-law exponents analytically identified as α∞(I) = 1/2 for the soma membrane current, α∞(p) = 3/2 for the current-dipole moment, and α∞(V) = 2 for the soma membrane potential. Comparison with available data suggests that the apparent power laws observed in the high-frequency end of the PSD spectra may stem from uncorrelated current sources which are homogeneously distributed across the neural membranes and themselves exhibit pink (1/f) noise distributions. While the PSD noise spectra at low frequencies may be dominated by synaptic noise, our findings suggest that the high-frequency power laws may originate in noise from intrinsic ion channels. The significance of this finding goes beyond neuroscience as it demonstrates how 1/f(α) power laws with a wide range of values for the power-law exponent α may arise from a simple, linear partial differential equation

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

      PubMed Central

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

      2014-01-01

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

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

      NASA Astrophysics Data System (ADS)

      Kim, Inkoo; Lee, Yoon Sup

      2014-10-01

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

    17. Density-Functional Theory Investigation of Sr2CrOsO6 with Cubic Symmetry Using Modified Becke—Johnson Potential

      NASA Astrophysics Data System (ADS)

      Guo, San-Dong

      2014-01-01

      We investigate the electronic structures and optical dielectric functions of the high temperature phase of Sr2 CrOsO6 with cubic structure by using Tran and Blaha's modified Becke and Johnson exchange potential. In the absence of spin-orbit coupling, the total spin moment is 0μB. When spin-orbit coupling is included, the small total spin moment and an unquenched Os orbital moment appear, and the spin non-conservation gap becomes smaller. The calculated net magnetic moment is smaller than the popular generalized gradient approximation result, and the spin non-conservation gap is larger. The optical dielectric functions with spin-orbit coupling are not very different from the ones without spin-orbit coupling.

    18. Vibrational analysis and ionization potentials of XCH 3 (X=Be,Mg,Ca) calculated by hybrid density functional theory and high order ab initio methods

      NASA Astrophysics Data System (ADS)

      Jalbout, Abraham F.

      2001-06-01

      The amount of attention dedicated to the theoretical and experimental investigation of small cationic organometallic systems in the literature is very limited. In this Letter we use the B3LYP method with a variety of basis sets as well as the very advanced CBS-Q, CBS-QB3, G1, G2MP2, G2, G3, and G3B3 ab initio methods in order to analyze the vibrational spectra as well as ionization potentials of BeCH 3,MgCH 3 and CaCH 3. The need for further addition of experimental data to the archives for these systems is discussed, as well as recommendations for which theoretical methods are optimum for a particular result.

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

      NASA Astrophysics Data System (ADS)

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

      2016-05-01

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

    20. Ab initio calculations on the excited states of Na3 cluster to explore beyond Born-Oppenheimer theories: adiabatic to diabatic potential energy surfaces and nuclear dynamics.

      PubMed

      Paul, Amit Kumar; Ray, Somrita; Mukhopadhyay, Debasis; Adhikari, Satrajit

      2011-07-21

      We perform ab initio calculation using quantum chemistry package (MOLPRO) on the excited states of Na(3) cluster and present the adiabatic PESs for the electronic states 2(2)E' and 1(2)A(1)', and the non-adiabatic coupling (NAC) terms among those states. Since the ab initio calculated NAC elements for the states 2(2)E' and 1(2)A(1)' demonstrate the numerical validity of so called "Curl Condition," such states closely form a sub-Hilbert space. For this subspace, we employ the NAC terms to solve the "adiabatic-diabatic transformation (ADT)" equations to obtain the functional form of the transformation angles and pave the way to construct the continuous and single valued diabatic potential energy surface matrix by exploiting the existing first principle based theoretical means on beyond Born-Oppenheimer treatment. Nuclear dynamics has been carried out on those diabatic surfaces to reproduce the experimental spectrum for system B of Na(3) cluster and thereby, to explore the numerical validity of the theoretical development on beyond Born-Oppenheimer approach for adiabatic to diabatic transformation. PMID:21786987

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

      PubMed

      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. PMID:26517918

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

      NASA Technical Reports Server (NTRS)

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

      1992-01-01

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

    3. Density functional theory calculations on rhodamine B and pinacyanol chloride. Optimized ground state, dipole moment, vertical ionization potential, adiabatic electron affinity and lowest excited triplet state.

      PubMed

      Delgado, Juan C; Selsby, Ronald G

      2013-01-01

      The ground state configuration of the gas phase cationic dyes pinacyanol chloride and rhodamine B are optimized with HF/6-311 + G(2d,2p) method and basis set. B3PW91/6-311 + G(2df,2p) functional and basis set is used to calculate the Mulliken atom charge distribution, total molecular energy, the dipole moment, the vertical ionization potential, the adiabatic electron affinity and the lowest excited triplet state, the last three as an energy difference between separately calculated open shell and ground states. The triplet and extra electron states are optimized to find the relaxation energy. In the ground state optimization of both dyes the chloride anion migrates to a position near the center of the chromophore. For rhodamine B the benzoidal group turns perpendicular to the chromophore plane. For both dyes, the LUMO is mostly of π character associated with the aromatic part of the molecule containing the chromophore. The highest occupied MOs consist of three almost degenerate eigenvectors involving the chloride anion coordinated with σ electrons in the molecular framework. The fourth highest MO is of π character. For both molecules in the gas phase ionization process the chloride anion loses the significant fraction of electric charge. In electron capture, the excess charge goes mainly on the dye cation. PMID:22891949

    4. Packaging Theory.

      ERIC Educational Resources Information Center

      Williams, Jeffrey

      1994-01-01

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

    5. Mechanism of electrocatalytic hydrogen production by a di-iron model of iron-iron hydrogenase: a density functional theory study of proton dissociation constants and electrode reduction potentials.

      PubMed

      Surawatanawong, Panida; Tye, Jesse W; Darensbourg, Marcetta Y; Hall, Michael B

      2010-03-28

      Simple dinuclear iron dithiolates such as (mu-SCH2CH2CH2S)[Fe(CO)3]2, (1) and (mu-SCH2CH2S)[Fe(CO)3]2 (2) are functional models for diiron-hydrogenases, [FeFe]-H2ases, that catalyze the reduction of protons to H2. The mechanism of H2 production with 2 as the catalyst and with both toluenesulfonic (HOTs) and acetic (HOAc) acids as the H+ source in CH3CN solvent has been examined by density functional theory (DFT). Proton dissociation constants (pKa) and electrode reduction potentials (E(o)) are directly computed and compared to the measured pKa of HOTs and HOAc acids and the experimental reduction potentials. Computations show that when the strong acid, HOTs, is used as a proton source the one-electron reduced species 2- can be protonated to form a bridging hydride complex as the most stable structure. Then, this species can be reduced and protonated to form dihydrogen and regenerate 2. This cycle produces H2 via an ECEC process at an applied potential of -1.8 V vs. Fc/Fc+. A second faster process opens for this system when the species produced at the ECEC step above is further reduced and H2 release returns the system to 2- rather than 2, an E[CECE] process. On the other hand, when the weak acid, HOAc, is the proton source a more negative applied reduction potential (-2.2 V vs. Fc/Fc+) is necessary. At this potential two one-electron reductions yield the dianion 2(2-) before the first protonation, which in this case occurs on the thiolate. Subsequent reduction and protonation form dihydrogen and regenerate 2- through an E[ECEC] process. PMID:20221544

    6. Genesis, stability and preservation potential of large lateral moraines of Alpine valley glaciers - towards a unifying theory based on Findelengletscher, Switzerland

      NASA Astrophysics Data System (ADS)

      Lukas, Sven; Graf, Andreas; Coray, Sandro; Schlüchter, Christian

      2012-03-01

      strongly suggest that proximal layers of reworked pre-existing sediments and/or basal traction zone till have been plastered onto the moraine core in several locations, causing a high degree of overconsolidation and strongly-clustered fabric eigenvalues (S1 ≤ 0.94) with clustering parallel to the moraine crestline. This suggests that a combination of basal-lateral drag and lateral plastering produces the observed proximal stability and ensures a high preservation potential. We develop a conceptual model that describes Alpine lateral moraines as structurally complex landforms that do not just record a single event as often surmised, and we discuss implications for palaeo-glacier reconstruction and the application of numerical dating methods.

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

      NASA Astrophysics Data System (ADS)

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

      2011-12-01

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

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

      PubMed

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

      2014-10-21

      We report reaction paths starting from N((2)D) + H2O for doublet spin states, D0 and D1. The potential energy surfaces are explored in an automated fashion using the global reaction route mapping strategy. The critical points and reaction paths have been fully optimized at the complete active space second order perturbation theory level taking all valence electrons in the active space. In addition to direct dissociation pathways that would be dominant, three roaming processes, two roaming dissociation, and one roaming isomerization: (1) H2ON → H-O(H)N → H-HON → NO((2)Π) + H2, (2) cis-HNOH → HNO-H → H-HNO → NO + H2, (3) H2NO → H-HNO → HNO-H → trans-HNOH, are confirmed on the D0 surface. PMID:25338892

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

      NASA Astrophysics Data System (ADS)

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

      2014-10-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2016-03-01

      The spins of the low-spin Ir4+ (S = 1/2, d5) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4, and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of 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 Ir4+ 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 Ir4+ ions are taken into consideration. There are indications implying that the 5d electrons of Na2IrO3 are less strongly localized compared with those of Sr3NiIrO6 and Sr2IrO4. This implication was confirmed by showing that the Madelung potentials of the Ir4+ ions are less negative in Na2IrO3 than in Sr3NiIrO6 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 Ir4+ is not as strong as has been assumed.

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

      PubMed

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

      2016-03-21

      The spins of the low-spin Ir(4+) (S = 1/2, d(5)) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4, and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of density functional theory (DFT) calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr3NiIrO6 and Sr2IrO4 are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na2IrO3, both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir(4+) spin orientation of Na2IrO3 should have nonzero components along the c- and a-axis directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir(4+) ions are taken into consideration. There are indications implying that the 5d electrons of Na2IrO3 are less strongly localized compared with those of Sr3NiIrO6 and Sr2IrO4. This implication was confirmed by showing that the Madelung potentials of the Ir(4+) ions are less negative in Na2IrO3 than in Sr3NiIrO6 and Sr2IrO4. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. The spin-orbital entanglement for the 5d spin-half ions Ir(4+) is not as strong as has been assumed. PMID:27004892

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

      NASA Astrophysics Data System (ADS)

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

      2014-08-01

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

    13. Graph Theory

      SciTech Connect

      Sanfilippo, Antonio P.

      2005-12-27

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

    14. Confabulation Theory

      NASA Astrophysics Data System (ADS)

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

      2008-06-01

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

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

      DOE PAGESBeta

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

      2016-03-01

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

    16. Finite quantum gauge theories

      NASA Astrophysics Data System (ADS)

      Modesto, Leonardo; Piva, Marco; Rachwał, Lesław

      2016-07-01

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

    17. Gauge Coupling Unification in F-Theory Grand Unified Theories

      SciTech Connect

      Blumenhagen, Ralph

      2009-02-20

      We investigate gauge coupling unification for F-theory type IIB orientifold constructions of SU(5) grand unified theories (GUT) with gauge symmetry breaking via nontrivial hypercharge flux. This flux has the nontrivial effect that it splits the values of the three minimal supersymmetric standard model gauge couplings at the string scale, thus potentially spoiling the celebrated one-loop gauge coupling unification. It is shown how F-theory can evade this problem in a natural way.

    18. Gauge coupling unification in F-theory grand unified theories.

      PubMed

      Blumenhagen, Ralph

      2009-02-20

      We investigate gauge coupling unification for F-theory type IIB orientifold constructions of SU(5) grand unified theories (GUT) with gauge symmetry breaking via nontrivial hypercharge flux. This flux has the nontrivial effect that it splits the values of the three minimal supersymmetric standard model gauge couplings at the string scale, thus potentially spoiling the celebrated one-loop gauge coupling unification. It is shown how F-theory can evade this problem in a natural way. PMID:19257658

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

      NASA Astrophysics Data System (ADS)

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

      2016-06-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2015-06-01

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

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

      NASA Technical Reports Server (NTRS)

      Epton, Michael A.; Magnus, Alfred E.

      1990-01-01

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

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

      SciTech Connect

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

      2014-10-21

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

    3. Analytical potential energy functions and theoretical spectroscopic constants for MX/MX- (M dbond Ge, Sn, Pb; X dbond O, S, Se, Te, Po) and LuA (A dbond H, F) systems: Density functional theory calculations

      NASA Astrophysics Data System (ADS)

      Jalbout, Abraham F.; Li, Xin-Hua; Abou-Rachid, Hakima

      The molecular spectroscopic constants for the chalcogenide complexes MX (M dbond Ge, Sn, Pb; X dbond O, S, Se, Te, Po) and their corresponding MX- anions are presented with the LSDA/SDD, B1LYP/SDD, and B3LYP/SDD methods. Although many methods were attempted, only the most promising results are reported. We show that the best results are obtained by LSDA/SDD calculations, and thus this method is emphasized as an illustrative example of our methodology. The potential energy curves and physical property characterizations for X1 ?+ state of LuH and LuF are presented with a variety of density functional theory (DFT) methods. Comparisons with wave function-based treatments (HF, MP2, CCSD, QCISD) are made in addition to experimental correlations. We show that the best results are obtained by the B3LYP/SDD method for LuH, and the MPW1PW91/SDD method for LuF.

    4. String Theory

      NASA Astrophysics Data System (ADS)

      Susskind, Leonard

      2013-01-01

      After reviewing the original motivation for the formulation of string theory and what we learned from it, I discuss some of the implications of the holographic principle and of string dualities for the question of the building blocks of nature.

    5. Quantum Theory

      NASA Astrophysics Data System (ADS)

      Murdin, P.

      2000-11-01

      A theory based on the premise that, on the microscopic scale, physical quantities have discrete, rather than a continuous range of, values. The theory was devised in the early part of the twentieth century to account for certain phenomena that could not be explained by classical physics. In 1900, the German physicist, Max Planck (1858-1947), was able precisely to describe the previously unexplaine...

    6. [Shedding light on chaos theory].

      PubMed

      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. PMID:15211774

    7. No Drama Quantum Theory?

      NASA Astrophysics Data System (ADS)

      Akhmeteli, Andrey

      2013-03-01

      Is it possible to offer a ``no drama'' quantum theory? Something as simple (in principle) as classical electrodynamics - a theory described by a system of partial differential equations (PDE) in 3+1 dimensions, but reproducing unitary evolution of a quantum field theory in the Fock space? The following results suggest an affirmative answer: 1. The scalar field can be algebraically eliminated from scalar electrodynamics; the resulting equations describe independent evolution of the electromagnetic field (EMF). 2. After introduction of a complex 4-potential (producing the same EMF as the standard real 4-potential), the spinor field can be algebraically eliminated from spinor electrodynamics; the resulting equations describe independent evolution of EMF. 3. The resulting theories for EMF can be embedded into quantum field theories. Another fundamental result: in a general case, the Dirac equation is equivalent to a 4th order PDE for just one component, which can be made real by a gauge transform. Issues related to the Bell theorem are discussed. A. Akhmeteli, Int'l Journal of Quantum Information, Vol. 9, Suppl., 17-26 (2011) A. Akhmeteli, Journal of Mathematical Physics, Vol. 52, 082303 (2011) A. Akhmeteli, quant-ph/1111.4630 A. Akhmeteli, J. Phys.: Conf. Ser., Vol. 361, 012037 (2012)

    8. No Drama Quantum Theory?

      NASA Astrophysics Data System (ADS)

      Akhmeteli, Andrey

      2012-02-01

      Is it possible to offer a ``no drama'' quantum theory? Something as simple (in principle) as classical electrodynamics - a theory described by a system of partial differential equations (PDE) in 3+1 dimensions, but reproducing unitary evolution of a quantum field theory in the configuration space? The following results suggest an affirmative answer: 1. The scalar field can be algebraically eliminated from scalar electrodynamics; the resulting equations describe independent evolution of the electromagnetic field (EMF). 2. After introduction of a complex 4-potential (producing the same EMF as the standard real 4-potential), the spinor field can be algebraically eliminated from spinor electrodynamics; the resulting equations describe independent evolution of EMF. 3. The resulting theories for EMF can be embedded into quantum field theories. Another fundamental result: in a general case, the Dirac equation is equivalent to a 4th order PDE for just one component, which can be made real by a gauge transform. Issues related to the Bell theorem are discussed. A. Akhmeteli, Int'l Journal of Quantum Information, Vol. 9, Suppl., 17-26 (2011) A. Akhmeteli, Journal of Mathematical Physics, Vol. 52, 082303 (2011) A. Akhmeteli, quant-ph/1108.1588

    9. No Drama Quantum Theory?

      NASA Astrophysics Data System (ADS)

      Akhmeteli, Andrey

      2012-05-01

      Is it possible to offer a "no drama" quantum theory? Something as simple (in principle) as classical electrodynamics - a theory described by a system of partial differential equations in 3+1 dimensions, but reproducing unitary evolution of a quantum field theory in the configuration space? The following results suggest an affirmative answer: 1. The scalar field can be algebraically eliminated from scalar electrodynamics; the resulting equations describe independent evolution of the electromagnetic field. 2. After introduction of a complex 4-potential (producing the same electromagnetic field as the standard real 4-potential), the spinor field can be algebraically eliminated from spinor electrodynamics; the resulting equations describe independent evolution of the electromagnetic field. 3. The resulting theories for the electromagnetic field can be embedded into quantum field theories. Another fundamental result: in a general case, the Dirac equation is equivalent to a 4th order partial differential equations for just one component, which can be made real by a gauge transform. Issues related to the Bell theorem are discussed.

    10. Cognitive Load: Updating the Theory?

      ERIC Educational Resources Information Center

      Valcke, Martin

      2002-01-01

      Comments on this special issue on cognitive load theory and suggests three new basic directions for research: (1) the potential of cognitive load theory (CLT) to ground approaches to learning and instruction; (2) monitoring activities that occur in the learning process; and (3) the study of the notion of prior knowledge in the context of CLT. (SLD)

    11. Toward a Unified Communication Theory.

      ERIC Educational Resources Information Center

      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…

    12. Administrative Law and Organization Theory

      ERIC Educational Resources Information Center

      Evan, William M.

      1977-01-01

      Considered are some trends in American administrative law, some trends in organization theory, a model of the administrative process, and several potentially useful research strategies. The analysis has implications for comparative research on legal systems. (Author/LBH)

    13. New Theory of Flight

      NASA Astrophysics Data System (ADS)

      Hoffman, Johan; Jansson, Johan; Johnson, Claes

      2016-06-01

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

    14. Theory of hydromagnetic turbulence

      NASA Technical Reports Server (NTRS)

      Montgomery, D.

      1983-01-01

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

    15. Perspective: Nonadiabatic dynamics theory

      NASA Astrophysics Data System (ADS)

      Tully, John C.

      2012-12-01

      Nonadiabatic dynamics—nuclear motion evolving on multiple potential energy surfaces—has captivated the interest of chemists for decades. Exciting advances in experimentation and theory have combined to greatly enhance our understanding of the rates and pathways of nonadiabatic chemical transformations. Nevertheless, there is a growing urgency for further development of theories that are practical and yet capable of reliable predictions, driven by fields such as solar energy, interstellar and atmospheric chemistry, photochemistry, vision, single molecule electronics, radiation damage, and many more. This Perspective examines the most significant theoretical and computational obstacles to achieving this goal, and suggests some possible strategies that may prove fruitful.

    16. Effective theories of universal theories

      NASA Astrophysics Data System (ADS)

      Wells, James D.; Zhang, Zhengkang

      2016-01-01

      It is well-known but sometimes overlooked that constraints on the oblique parameters (most notably S and T parameters) are generally speaking only applicable to a special class of new physics scenarios known as universal theories. In the effective field theory (EFT) framework, the oblique parameters should not be associated with Wilson coefficients in a particular operator basis, unless restrictions have been imposed on the EFT so that it describes universal theories. We work out these restrictions, and present a detailed EFT analysis of universal theories. We find that at the dimension-6 level, universal theories are completely characterized by 16 parameters. They are conveniently chosen to be: 5 oblique parameters that agree with the commonly-adopted ones, 4 anomalous triple-gauge couplings, 3 rescaling factors for the h 3, hf f , hV V vertices, 3 parameters for hV V vertices absent in the Standard Model, and 1 four-fermion coupling of order y f 2 . All these parameters are defined in an unambiguous and basis-independent way, allowing for consistent constraints on the universal theories parameter space from precision electroweak and Higgs data.

    17. Elasticity theory

      NASA Astrophysics Data System (ADS)

      Moraru, Gheorghe; Mursa, Condrat

      2006-12-01

      In this book we present the basic concepts of the theory of elasticity: stress and deformation states (plane and three-dimensional) and generalized Hooke's law. We present a number of problems which have applications in strength analysis. The book includes a synthesis of the theory of elasticity and modern methods of applied mathematics. This book is designed for students, post graduate students and specialists in strength analysis. the book contains a number of appendixes which includes: elements of matrix-calculation, concepts of tensorial calculation, the Fourier transform, the notion of improper integrals,singular and hypersingular integrals, generalized functions, the Dirac Delta function

    18. Density functional theory for Yukawa fluids

      NASA Astrophysics Data System (ADS)

      Hatlo, Marius M.; Banerjee, Priyanka; Forsman, Jan; Lue, Leo

      2012-08-01

      We develop an approximate field theory for particles interacting with a generalized Yukawa potential. This theory improves and extends a previous splitting field theory, originally developed for counterions around a fixed charge distribution. The resulting theory bridges between the second virial approximation, which is accurate at low particle densities, and the mean-field approximation, accurate at high densities. We apply this theory to charged, screened ions in bulk solution, modeled to interact with a Yukawa potential; the theory is able to accurately reproduce the thermodynamic properties of the system over a broad range of conditions. The theory is also applied to "dressed counterions," interacting with a screened electrostatic potential, contained between charged plates. It is found to work well from the weak coupling to the strong coupling limits. The theory is able to reproduce the counterion profiles and force curves for closed and open systems obtained from Monte Carlo simulations.

    19. Theory Queries.

      ERIC Educational Resources Information Center

      Moorman, Thomas

      1992-01-01

      Students experience the distinction between observable fact and scientific theory by taking a critical look at how spaghetti can be sucked up into the mouth. A demonstration shows that air is needed to suck up the spaghetti but that the scientific explanation is not as simple. (MDH)

    20. Control Theory.

      ERIC Educational Resources Information Center

      Toso, Robert B.

      2000-01-01

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

    1. Electroweak Theory

      NASA Astrophysics Data System (ADS)

      Paschos, E. A.

      2005-01-01

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

    2. Theory Survey or Survey Theory?

      ERIC Educational Resources Information Center

      Dean, Jodi

      2010-01-01

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

    3. Helicopter theory

      NASA Technical Reports Server (NTRS)

      Johnson, W.

      1980-01-01

      A comprehensive presentation is made of the engineering analysis methods used in the design, development and evaluation of helicopters. After an introduction covering the fundamentals of helicopter rotors, configuration and operation, rotary wing history, and the analytical notation used in the text, the following topics are discussed: (1) vertical flight, including momentum, blade element and vortex theories, induced power, vertical drag and ground effect; (2) forward flight, including in addition to momentum and vortex theory for this mode such phenomena as rotor flapping and its higher harmonics, tip loss and root cutout, compressibility and pitch-flap coupling; (3) hover and forward flight performance assessment; (4) helicopter rotor design; (5) rotary wing aerodynamics; (6) rotary wing structural dynamics, including flutter, flap-lag dynamics ground resonance and vibration and loads; (7) helicopter aeroelasticity; (8) stability and control (flying qualities); (9) stall; and (10) noise.

    4. Schubert calculus and singularity theory

      NASA Astrophysics Data System (ADS)

      Gorbounov, Vassily; Petrov, Victor

      2012-02-01

      Schubert calculus has been in the intersection of several fast developing areas of mathematics for a long time. Originally invented as the description of the cohomology of homogeneous spaces, it has to be redesigned when applied to other generalized cohomology theories such as the equivariant, the quantum cohomology, K-theory, and cobordism. All this cohomology theories are different deformations of the ordinary cohomology. In this note, we show that there is, in some sense, the universal deformation of Schubert calculus which produces the above mentioned by specialization of the appropriate parameters. We build on the work of Lerche Vafa and Warner. The main conjecture these authors made was that the classical cohomology of a Hermitian symmetric homogeneous manifold is a Jacobi ring of an appropriate potential. We extend this conjecture and provide a simple proof. Namely, we show that the cohomology of the Hermitian symmetric space is a Jacobi ring of a certain potential and the equivariant and the quantum cohomology and the K-theory is a Jacobi ring of a particular deformation of this potential. This suggests to study the most general deformations of the Frobenius algebra of cohomology of these manifolds by considering the versal deformation of the appropriate potential. The structure of the Jacobi ring of such potential is a subject of well developed singularity theory. This gives a potentially new way to look at the classical, the equivariant, the quantum and other flavors of Schubert calculus.

    5. Instanton effects in orbifold ABJM theory

      NASA Astrophysics Data System (ADS)

      Honda, Masazumi; Moriyama, Sanefumi

      2014-08-01

      We study the partition function of the orbifold ABJM theory on S 3, which is the = 4 necklace quiver Chern-Simons-matter theory with alternating levels, in the Fermi gas formalism. We find that the grand potential of the orbifold ABJM theory is expressed explicitly in terms of that of the ABJM theory. As shown previously, the ABJM grand potential consists of the naive but primary non-oscillatory term and the subsidiary infinitely-replicated oscillatory terms. We find that the subsidiary oscillatory terms of the ABJM theory actually give a non-oscillatory primary term of the orbifold ABJM theory. Also, interestingly, the perturbative part in the ABJM theory results in a novel instanton contribution in the orbifold theory. We also present a physical interpretation for the non-perturbative instanton effects. [Figure not available: see fulltext.

    6. Unified theory of nonlinear electrodynamics and gravity

      SciTech Connect

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

      2011-01-15

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

    7. Elements Of Theory Of Multidimensional Complex Variables

      NASA Technical Reports Server (NTRS)

      Martin, E. Dale

      1993-01-01

      Two reports describe elements of theory of multidimensional complex variables, with emphasis on three dimensions. First report introduces general theory. Second, presents further developments in theory of analytic functions of single three-dimensional variable and applies theory to representation of ideal flows. Results of preliminary studies suggest analytic functions of new three-dimensional complex variables useful in numerous applications, including representing of three-dimensional flows and potentials.

    8. Inflation from asymptotically safe theories

      NASA Astrophysics Data System (ADS)

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

      2015-05-01

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

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

      DOE PAGESBeta

      Icenhower, Jonathan P.

      2015-06-23

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

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

      SciTech Connect

      Icenhower, Jonathan P.

      2015-06-23

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

    11. Inflation in anisotropic scalar-tensor theories

      NASA Technical Reports Server (NTRS)

      Pimentel, Luis O.; Stein-Schabes, Jaime

      1988-01-01

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

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

      SciTech Connect

      Fromager, Emmanuel; Jensen, Hans Joergen Aa.

      2010-02-15

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

    13. Studies in quantum field theory

      NASA Astrophysics Data System (ADS)

      Polmar, S. K.

      The theoretical physics group at Washington University has been devoted to the solution of problems in theoretical and mathematical physics. All of the personnel on this task have a similar approach to their research in that they apply sophisticated analytical and numerical techniques to problems primarily in quantum field theory. Specifically, this group has worked on quantum chromodynamics, classical Yang-Mills fields, chiral symmetry breaking condensates, lattice field theory, strong-coupling approximations, perturbation theory in large order, nonlinear waves, 1/N expansions, quantum solitons, phase transitions, nuclear potentials, and early universe calculations.

    14. Theories and theorizers: a contextual approach to theories of cognition.

      PubMed

      Barutta, Joaquín; Cornejo, Carlos; Ibáñez, Agustín

      2011-06-01

      An undisputable characteristic of cognitive science is its enormous diversity of theories. Not surprisingly, these often belong to different paradigms that focus on different processes and levels of analysis. A related problem is that researchers of cognition frequently seem to ascribe to incompatible approaches to research, creating a Tower of Babel of cognitive knowledge. This text presents a pragmatic model of meta-theoretical analysis, a theory conceived of to examine other theories, which allows cognitive theories to be described, integrated and compared. After a brief introduction to meta-theoretical analysis in cognitive science, the dynamic and structural components of a theory are described. The analysis of conceptual mappings between components and explanation strategies is also described, as well as the processes of intra-theory generalization and inter-theory comparison. The various components of the meta-theoretical model are presented with examples of different cognitive theories, mainly focusing on two current approaches to research: The dynamical approach to cognition and the computer metaphor of mind. Finally, two potential counter arguments to the model are presented and discussed. PMID:21344197

    15. Redox theory of aging

      PubMed Central

      Jones, Dean P.

      2015-01-01

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

    16. Vector theories in cosmology

      SciTech Connect

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

      2010-03-15

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

    17. Milky Way's Structure: Theory

      NASA Astrophysics Data System (ADS)

      Bartlett, D. F.

      2005-12-01

      The cover of the August issue of the Astronomical Journal is stunningly simple. The basic structure of the Milky Way appears as a central bar surrounded by four evenly-spaced logarithmic spirals. (Vallée 2005). Modern density wave theory can accommodate such spirals, but only by using arbitrary functions of time (Bertin 2000). Perhaps the problem is Newton's gravitational law itself. With or without dark matter, this law allows the potential to have only two kinds of extrema: dimples and saddle points. In contrast, the proposed sinusoidal potential also permits potential maxima or pimples. (In the sinusoidal potential φ (r)=-(GM/r) cos(ko r) where ko = 2 π /λ o and the universal 'wavelength' λ o is 425 pc (Bartlett 2004). I will show how the sinusoidal potential permits the spiral structure of the Galaxy to be stable. Deep ridges in the radial direction confine stars to circular orbits. A broad potential maximum in the z-direction suppresses the normally deep minimum at z=0 caused by matter in the local disk. Alternating minima and maxima in the φ -direction give spirals that are keyed to the central bar.

    18. Partition density functional theory

      NASA Astrophysics Data System (ADS)

      Nafziger, Jonathan

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

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

      NASA Astrophysics Data System (ADS)

      McCoy, Rhonda Patrice

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

    20. Electroweak Theory: Proceedings of the Advanced School on Electroweak Theory

      NASA Astrophysics Data System (ADS)

      Espriu, D.; Pich, A.

      1998-04-01

      The Table of Contents for the full book PDF is as follows: * Foreword * Quark Mixing and CP Violation * Heavy Quark Effective Theory * Introduction to Low-Energy Supersymmetry * An Introduction to Dynamical Electroweak Symmetry Breaking * Hadron Colliders, the Top Quark, and the Higgs Sector * Physics Potential of LEP2 and NLC * List of Participants

    1. Perturbation theory in the Hamiltonian approach to Yang-Mills theory in Coulomb gauge

      SciTech Connect

      Campagnari, Davide R.; Reinhardt, Hugo; Weber, Axel

      2009-07-15

      We study the Hamiltonian approach to Yang-Mills theory in Coulomb gauge in Rayleigh-Schroedinger perturbation theory. The static gluon and ghost propagator as well as the potential between static color sources are calculated to one-loop order. Furthermore, the one-loop {beta} function is calculated from both the ghost-gluon vertex and the static potential and found to agree with the result of covariant perturbation theory.

    2. Generalized Brans-Dicke theories

      SciTech Connect

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

      2010-07-01

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

    3. Recent developments in bimetric theory

      NASA Astrophysics Data System (ADS)

      Schmidt-May, Angnis; von Strauss, Mikael

      2016-05-01

      This review is dedicated to recent progress in the field of classical, interacting, massive spin-2 theories, with a focus on ghost-free bimetric theory. We will outline its history and its development as a nontrivial extension and generalisation of nonlinear massive gravity. We present a detailed discussion of the consistency proofs of both theories, before we review Einstein solutions to the bimetric equations of motion in vacuum as well as the resulting mass spectrum. We introduce couplings to matter and then discuss the general relativity and massive gravity limits of bimetric theory, which correspond to decoupling the massive or the massless spin-2 field from the matter sector, respectively. More general classical solutions are reviewed and the present status of bimetric cosmology is summarised. An interesting corner in the bimetric parameter space which could potentially give rise to a nonlinear theory for partially massless spin-2 fields is also discussed. Relations to higher-curvature theories of gravity are explained and finally we give an overview of possible extensions of the theory and review its formulation in terms of vielbeins.

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

      NASA Astrophysics Data System (ADS)

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

      2014-12-01

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

    5. The Concept of Curriculum Potential

      ERIC Educational Resources Information Center

      Ben-Peretz, Miriam

      1975-01-01

      Explores the concept of curriculum potential and argues for its utility as a construct in curriculum theory. Discusses the limitations of viewing curriculum materials strictly in accordance with their developers' objectives, and examines the concept of curriculum potential as an alternative approach to curriculum implementation and evaluation.…

    6. Gauge theory and chemical structure.

      PubMed

      Mattingly, James

      2003-05-01

      The possibility of chemical structure in the context of quantized matter is examined by way of Richard Bader's Atoms in Molecules. I critically examine his notion of "electronic charge density"-showing that he cannot really mean "density of charge"-and I argue that the appropriate concept is expectation value of charge. This still allows him to define chemical structure, but it makes problematic his appeals to the explanatory power of structure. This is because, as Rosenfeld and Bohr showed, the expectation value of charge cannot be taken as the electronic field experienced by other charges. I suggest that we can recover the efficacy of structure by thinking of chemistry as a gauge theory. Current consensus in the study of gauge theories indicates that gauge potentials represent a new type of property; while no member of the family of functions comprising the gauge potential is real, the potential itself is causally potent. I illustrate this in the case of electrodynamics, where the vector potential can causally influence charges in the absence of electric or magnetic fields. I show how chemical structure can be considered to be a gauge field. Following Bader, I take it to be a family of geometric configurations, no one of which is possessed by a given molecule. I claim that current research in gauge theory licenses the attribution of causal potency to this notion of structure, despite its lack of reality. I thus begin the process of freeing the explanatory resources of gauge theory from physics alone. PMID:12796102

    7. Judgment Theory and School Psychology.

      ERIC Educational Resources Information Center

      Burns, Candace W.

      1990-01-01

      Reviews criticism of research on judgmental biases in cognitive psychology and recommends using caution in applying the findings of this research to research in school psychology. Provides suggestions regarding the potential of theory in cognitive psychology to reconcile discrepant findings in selected research on special education decision…

    8. Theory and Vocational Education.

      ERIC Educational Resources Information Center

      Swanson, Gordon I.

      1988-01-01

      The search for an explanation of day-to-day problems is the appropriate framework for describing theory. Theory and research have reciprocal relationships: Theory gives direction to research and research refines theory. Vocational education occurs in the context of many theoretical frames. Understanding this theory relatedness is important to…

    9. Applications of catastrophe theory in mechanics

      NASA Technical Reports Server (NTRS)

      Buoncristiani, M.; Webb, G. R.

      1976-01-01

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

    10. Decidability of formal theories and hyperincursivity theory

      NASA Astrophysics Data System (ADS)

      Grappone, Arturo G.

      2000-05-01

      This paper shows the limits of the Proof Standard Theory (briefly, PST) and gives some ideas of how to build a proof anticipatory theory (briefly, PAT) that has no such limits. Also, this paper considers that Gödel's proof of the undecidability of Principia Mathematica formal theory is not valid for axiomatic theories that use a PAT to build their proofs because the (hyper)incursive functions are self-representable.

    11. String Theory and M-Theory

      NASA Astrophysics Data System (ADS)

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

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

    12. Using Program Theory To Replicate Successful Programs.

      ERIC Educational Resources Information Center

      Hacsi, Timothy A.

      2000-01-01

      Discusses the potential that program theory evaluation has to provide knowledge about the parts of a program that should be retained and the parts that can be changed or should be abandoned. Considers why program theory evaluation may be able to give some guidance about how a program should be changed to function in a new and different…

    13. Foundations for a theory of gravitation theories

      NASA Technical Reports Server (NTRS)

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

      1972-01-01

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

    14. Cusp relation for the Pauli potential

      NASA Astrophysics Data System (ADS)

      Levämäki, H.; Nagy, Á.; Kokko, K.; Vitos, L.

      2014-12-01

      In orbital-free density functional theory, only a Schrödinger-like equation has to be solved for the square root of the electron density. In this equation, however, there is an extra potential in addition to the Kohn-Sham potential, the so-called Pauli potential. Cusp relations are now presented for this Pauli potential for spherically symmetric systems.

    15. Holographic interface-particle potential

      NASA Astrophysics Data System (ADS)

      Nagasaki, Koichi; Tanida, Hiroaki; Yamaguchi, Satoshi

      2012-01-01

      We consider two mathcal{N} = {4} supersymmetric gauge theories connected by an interface and the gravity dual of this system. This interface is expressed by a fuzzy funnel solution of Nahm's equation in the gauge theory side. The gravity dual is a probe D5-brane in AdS5 × S 5. The potential energy between this interface and a test particle is calculated in both the gauge theory side and the gravity side by the expectation value of a Wilson loop. In the gauge theory it is evaluated by just substituting the classical solution to the Wilson loop. On the other hand it is done by the on-shell action of the fundamental string stretched between the AdS boundary and the D5-brane in the gravity. We show the gauge theory result and the gravity one agree with each other.

    16. The Nonlinear Field Space Theory

      NASA Astrophysics Data System (ADS)

      Mielczarek, Jakub; Trześniewski, Tomasz

      2016-08-01

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

    17. Concerning interpretations of activity theory.

      PubMed

      Mironenko, Irina A

      2013-09-01

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

    18. (Studies in quantum field theory)

      SciTech Connect

      Not Available

      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.

    19. Theory of the antibubble collapse.

      PubMed

      Sob'yanin, Denis Nikolaevich

      2015-03-13

      A theory of the collapse of a punctured antibubble is developed. The motion of the rim of air formed at the edge of the collapsing air film cannot be described by a potential flow and is characterized by high Reynolds numbers. The rim velocity is not constant but gradually decreases with time and is determined by the balance between the surface tension and hydrodynamic drag forces. A collapse equation is derived and solved. The agreement between the theory and existing experiments is shown. PMID:25815936

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

      PubMed

      Nguimfack Mbodie, P C

      2002-01-01

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

    1. Field theory of Mottness

      NASA Astrophysics Data System (ADS)

      Choy, Ting-Pong

      One of the leading problems in condensed matter physics is what state of matter obtain when there is a strong Coulomb repulsion between the electrons. One of the exotic examples is the high temperature superconductivity which was discovered in copper-oxide ceramics (cuprates) over twenty years ago. Thus far, a satisfactory theory is absent. In particular, the nature of the electron state outside the superconducting phase remains controversial. In analogy with the BCS theory of a conventional superconductor, in which the metal is well known to be a Fermi liquid, a complete understanding of the normal state of cuprate is necessary prior to the study of the superconducting mechanism in the high temperature superconductors. In this thesis, we will provide a theory for these exotic normal state properties by studying the minimal microscopic model which captures the physics of strong electron correlation. Even in such a simple microscopic model, striking properties including charge localization and presence of a Luttinger surface resemble the normal state properties of cuprate. An exact low energy theory of a doped Mott insulator will be constructed by explicitly integrating (rather than projecting) out the degrees of freedom far away from the chemical potential. The exact low energy theory contains degrees of freedom that cannot be obtained from projective schemes. In particular, a charge 2e bosonic field which is not made out of elemental excitations emerges at low energies. Such a field accounts for dynamical spectral weight transfer across the Mott gap. At half-filling, we show that two such excitations emerge which play a crucial role in preserving the Luttinger surface along which the single-particle Green function vanishes. We also apply this method to the Anderson-U impurity and show that in addition to the Kondo interaction, bosonic degrees of freedom appear as well. We show that many of the normal state properties of the cuprates can result from this new charge

    2. On quantum potential dynamics

      NASA Astrophysics Data System (ADS)

      Goldstein, Sheldon; Struyve, Ward

      2015-01-01

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

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

      NASA Technical Reports Server (NTRS)

      Magnus, Alfred E.; Epton, Michael A.

      1981-01-01

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

    4. Modified Actions for Gravity: Theory and Phenomenology

      NASA Astrophysics Data System (ADS)

      Sotiriou, Thomas P.

      2007-10-01

      This thesis is devoted to the study of gravitational theories which can be seen as modifications or generalisations of General Relativity. The motivation for considering such theories, stemming from Cosmology, High Energy Physics and Astrophysics is thoroughly discussed (cosmological problems, dark energy and dark matter problems, the lack of success so far in obtaining a successful formulation for Quantum Gravity). The basic principles which a gravitational theory should follow, and their geometrical interpretation, are analysed in a broad perspective which highlights the basic assumptions of General Relativity and suggests possible modifications which might be made. A number of such possible modifications are presented, focusing on certain specific classes of theories: scalar-tensor theories, metric f(R) theories, Palatini f(R) theories, metric-affine f(R) theories and Gauss--Bonnet theories. The characteristics of these theories are fully explored and attention is payed to issues of dynamical equivalence between them. Also, cosmological phenomenology within the realm of each of the theories is discussed and it is shown that they can potentially address the well-known cosmological problems. A number of viability criteria are presented: cosmological observations, Solar System tests, stability criteria, existence of exact solutions for common vacuum or matter configurations etc. Finally, future perspectives in the field of modified gravity are discussed and the possibility for going beyond a trial-and-error approach to modified gravity is explored.

    5. Boundary Layer Theory. Part 1; Laminar Flows

      NASA Technical Reports Server (NTRS)

      Schlichting, H.

      1949-01-01

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

    6. Logarithmic operators and logarithmic conformal field theories

      NASA Astrophysics Data System (ADS)

      Gurarie, Victor

      2013-12-01

      Logarithmic operators and logarithmic conformal field theories are reviewed. Prominent examples considered here include c = -2 and c = 0 logarithmic conformal field theories. c = 0 logarithmic conformal field theories are especially interesting since they describe some of the critical points of a variety of longstanding problems involving a two dimensional quantum particle moving in a spatially random potential, as well as critical two dimensional self-avoiding random walks and percolation. Lack of classification of logarithmic conformal field theories remains a major impediment to progress towards finding complete solutions to these problems.

    7. Theories and Modes

      ERIC Educational Resources Information Center

      Apsche, Jack A.

      2005-01-01

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

    8. The Offence of Theory

      ERIC Educational Resources Information Center

      MacLure, Maggie

      2010-01-01

      Theory frequently offends. The paper argues that this is its strength: the value of theory lies in its power to get in the way. Theory is needed to block the reproduction of banality, and thereby, hopefully, open new possibilities for thinking and doing. However, I also note that theory has become somewhat disengaged from its objects, diminishing…

    9. Double field theory inspired cosmology

      SciTech Connect

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

      2014-07-01

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

    10. Quantum Theory is an Information Theory

      NASA Astrophysics Data System (ADS)

      D'Ariano, Giacomo M.; Perinotti, Paolo

      2016-03-01

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

    11. Nonrelativistic superstring theories

      SciTech Connect

      Kim, Bom Soo

      2007-12-15

      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 {beta}{gamma} 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.

    12. Teaching Theory X and Theory Y in Organizational Communication

      ERIC Educational Resources Information Center

      Noland, Carey

      2014-01-01

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

    13. Unsteady lifting-line theory with applications

      NASA Technical Reports Server (NTRS)

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

      1982-01-01

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

    14. Towards Inflation in String Theory

      SciTech Connect

      Kachru, Shamit

      2003-08-25

      We investigate the embedding of brane inflation into stable compactifications of string theory. At first sight a warped compactification geometry seems to produce a naturally flat inflation potential, evading one well-known difficulty of brane-antibrane scenarios. Careful consideration of the closed string moduli reveals a further obstacle: superpotential stabilization of the compactification volume typically modifies the inflation potential and renders it too steep for inflation. We discuss the non-generic conditions under which this problem does not arise. We conclude that brane inflation models can only work if restrictive assumptions about the method of volume stabilization, the warping of the internal space, and the source of inflationary energy are satisfied. We argue that this may not be a real problem, given the large range of available fluxes and background geometries in string theory.

    15. Quantum field perturbation theory revisited

      NASA Astrophysics Data System (ADS)

      Matone, Marco

      2016-03-01

      Schwinger's formalism in quantum field theory can be easily implemented in the case of scalar theories in D dimension with exponential interactions, such as μDexp (α ϕ ). In particular, we use the relation exp (α δ/δ J (x ) )exp (-Z0[J ])=exp (-Z0[J +αx]) with J the external source, and αx(y )=α δ (y -x ). Such a shift is strictly related to the normal ordering of exp (α ϕ ) and to a scaling relation which follows by renormalizing μ . Next, we derive a new formulation of perturbation theory for the potentials V (ϕ )=λ/n ! :ϕn: , using the generating functional associated to :exp (α ϕ ):. The Δ (0 )-terms related to the normal ordering are absorbed at once. The functional derivatives with respect to J to compute the generating functional are replaced by ordinary derivatives with respect to auxiliary parameters. We focus on scalar theories, but the method is general and similar investigations extend to other theories.

    16. AeroDyn Theory Manual

      SciTech Connect

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

      2005-01-01

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

    17. Dual instantons in antimembranes theory

      SciTech Connect

      Imaanpur, A.; Naghdi, M.

      2011-04-15

      We introduce two ansatzs for the 3-form potential of Euclidean 11d supergravity on skew-whiffed AdS{sub 4}xS{sup 7} background which results in two scalar modes with m{sup 2}=-2 on AdS{sub 4}. Being conformally coupled with a quartic interaction, it is possible to find the exact solutions of the scalar equation on this background. These modes turn out to be invariant under the SU(4) subgroup of the SO(8) isometry group, whereas there are no corresponding SU(4) singlet Bogomol'nyi-Prasad-Sommerfeld operators of dimensions one or two on the boundary theory constructed by Aharony, Bergman, Jafferis, and Maldacena. Noticing the interchange of 8{sub s} and 8{sub c} representations under skew-whiffing in the bulk, we propose the theory of antimembranes should similarly be obtained from Aharony, Bergman, Jafferis, and Maldacena's theory by swapping these representations. In particular, this enables us to identify the dual boundary operators of the two scalar modes. We deform the boundary theory by the dual operators and examine the fermionic field equations, and compare the solutions of the deformed theory with those of the bulk.

    18. Separation-individuation theory and attachment theory.

      PubMed

      Blum, Harold P

      2004-01-01

      Separation-individuation and attachment theories are compared and assessed in the context of psychoanalytic developmental theory and their application to clinical work. As introduced by Margaret Mahler and John Bowlby, respectively, both theories were initially regarded as diverging from traditional views. Separation-individuation theory, though it has had to be corrected in important respects, and attachment theory, despite certain limitations, have nonetheless enriched psychoanalytic thought. Without attachment an infant would die, and with severely insecure attachment is at greater risk for serious disorders. Development depends on continued attachment to a responsive and responsible caregiver. Continued attachment to the primary object was regarded by Mahler as as intrinsic to the process of separation-individuation. Attachment theory does not account for the essential development of separateness, and separation-individuation is important for the promotion of autonomy, independence, and identity. Salient historical and theoretical issues are addressed, including the renewed interest in attachment theory and the related decline of interest in separation-individuation theory. PMID:15222460

    19. Generalizability Theory and Classical Test Theory

      ERIC Educational Resources Information Center

      Brennan, Robert L.

      2011-01-01

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

    20. Holography, unfolding and higher spin theory

      NASA Astrophysics Data System (ADS)

      Vasiliev, M. A.

      2013-05-01

      Holographic duality is argued to relate classes of models that have equivalent unfolded formulation, hence exhibiting different space-time visualizations for the same theory. This general phenomenon is illustrated by the AdS4 higher spin gauge theory shown to be dual to the theory of 3d conformal currents of all spins interacting with 3d conformal higher spin fields of Chern-Simons type. Generally, the resulting 3d boundary conformal theory is nonlinear, providing an interacting version of the 3d boundary sigma model conjectured by Klebanov and Polyakov to be dual to the AdS4 higher spin theory in the large N limit. Being a gauge theory, it escapes the conditions of the theorem of Maldacena and Zhiboedov, which force a 3d boundary conformal theory to be free. Two reductions of particular higher spin gauge theories where boundary higher spin gauge fields decouple from the currents and which have free-boundary duals are identified. Higher spin holographic duality is also discussed for the cases of AdS3/CFT2 and duality between higher spin theories and nonrelativistic quantum mechanics. In the latter case, it is shown in particular that (dS) AdS geometry in the higher spin setup is dual to the (inverted) harmonic potential in the quantum-mechanical setup. This article is part of a special issue of Journal of Physics A: Mathematical and Theoretical devoted to ‘Higher spin theories and holography’.

    1. Interatomic Potential

      SciTech Connect

      Gao, Fei

      2010-01-01

      In spite of greatly increased computer speeds, the application of ab initio methods for an atomistic simulation of materials is still limited to relatively small ensembles of atoms and, in molecular dynamics, relatively short simulation times (~5 ps). In contrast, the use of empirical or semiempirical interatomic potentials makes it possible to simulate much larger systems (~ up to a few million atoms) for much longer times (~100 ns), and thus to tackle such problems as plastic deformation, ion-solid interaction, or atomic diffusion. This chapter reviews various interatomic potentials used in large-scale computer simulations.

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

      SciTech Connect

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

      1991-01-01

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

    3. PT-symmetric quantum theory

      NASA Astrophysics Data System (ADS)

      Bender, Carl M.

      2015-07-01

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

    4. Equivalency Theory and Distance Education.

      ERIC Educational Resources Information Center

      Simonson, Michael

      1999-01-01

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

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

      PubMed

      McDowell, J J; Calvin, Nicholas T

      2015-05-01

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

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

      ERIC Educational Resources Information Center

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

      2012-01-01

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

    7. Generic scalar potentials in geometric scalar gravity

      NASA Astrophysics Data System (ADS)

      Kan, Nahomi; Shiraishi, Kiyoshi

      2016-06-01

      We discuss a generic form of the scalar potential appearing in the geometric scalar theory of gravity. We find the conditions on the potential by considering weak and strong gravity. The modified black hole solutions are obtained for generic potentials and the inverse problems on a black hole and on a spherical body (`pseudo-gravastar') are investigated.

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

      ERIC Educational Resources Information Center

      Deegan, William L.; And Others

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

    9. Yukawa particles in a confining potential

      SciTech Connect

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

      2014-07-07

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

    10. [Mathematics and string theory

      SciTech Connect

      Jaffe, A.; Yau, Shing-Tung.

      1993-01-01

      Work on this grant was centered on connections between non- commutative geometry and physics. Topics covered included: cyclic cohomology, non-commutative manifolds, index theory, reflection positivity, space quantization, quantum groups, number theory, etc.

    11. Dissipative Field Theory

      SciTech Connect

      Kheirandish, F.; Amooshahi, M.

      2008-11-18

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

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

      ERIC Educational Resources Information Center

      Osipow, Samuel H.

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

    13. Logarithmic conformal field theory

      NASA Astrophysics Data System (ADS)

      Gainutdinov, Azat; Ridout, David; Runkel, Ingo

      2013-12-01

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

    14. Modern Theories of Language.

      ERIC Educational Resources Information Center

      Davis, Philip W.

      This volume explores objectively the essential characteristic of nine twentieth-century linguistic theories with the theoretical variant for discussion based on one closely representative of work within a given approach or usually associated with the name of the theory. First, the theory of Ferdinand de Saussure is discussed based on his book,…

    15. Constructor theory of probability

      PubMed Central

      2016-01-01

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

    16. Testing Theory through Theatrics.

      ERIC Educational Resources Information Center

      Sellers, Sandra Courtney

      2002-01-01

      In a nursing theory course, the final exam consists of a role play in which students assume the identity of a theorist they have studied and answer questions in the context of that role. Questions are designed demonstrate their knowledge of major nursing theories and models and the relevance of theory to practice. (SK)

    17. Whither Social Theory?

      ERIC Educational Resources Information Center

      Pais, Alexandre; Valero, Paola

      2014-01-01

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

    18. Comparing Measurement Theories.

      ERIC Educational Resources Information Center

      Schumacker, Randall E.

      In comparing measurement theories, it is evident that the awareness of the concept of measurement error during the time of Galileo has lead to the formulation of observed scores comprising a true score and error (classical theory), universe score and various random error components (generalizability theory), or individual latent ability and error…

    19. Reflections on Activity Theory

      ERIC Educational Resources Information Center

      Bakhurst, David

      2009-01-01

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

    20. Activity Theory and Ontology

      ERIC Educational Resources Information Center

      Peim, Nick

      2009-01-01

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

    1. Frankl's Theory and Therapy.

      ERIC Educational Resources Information Center

      Missinne, Leo E.; Wilcox, Victoria

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

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

      ERIC Educational Resources Information Center

      Bertocchini, Paola; Costanzo, Edwige

      1985-01-01

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

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

      ERIC Educational Resources Information Center

      Taylor, Alison

      2014-01-01

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

    4. Improvements to Kramers turnover theory

      NASA Astrophysics Data System (ADS)

      Pollak, Eli; Ankerhold, Joachim

      2013-04-01

      The Kramers turnover problem, that is, obtaining a uniform expression for the rate of escape of a particle over a barrier for any value of the external friction was solved in the 1980s. Two formulations were given, one by Mel'nikov and Meshkov (MM) [V. I. Mel'nikov and S. V. Meshkov, J. Chem. Phys. 85, 1018 (1986), 10.1063/1.451844], which was based on a perturbation expansion for the motion of the particle in the presence of friction. The other, by Pollak, Grabert, and Hänggi (PGH) [E. Pollak, H. Grabert, and P. Hänggi, J. Chem. Phys. 91, 4073 (1989), 10.1063/1.456837], valid also for memory friction, was based on a perturbation expansion for the motion along the collective unstable normal mode of the particle. Both theories did not take into account the temperature dependence of the average energy loss to the bath. Increasing the bath temperature will reduce the average energy loss. In this paper, we analyse this effect, using a novel perturbation theory. We find that within the MM approach, the thermal energy gained from the bath diverges, the average energy gain becomes infinite implying an essential failure of the theory. Within the PGH approach increasing the bath temperature reduces the average energy loss but only by a finite small amount of the order of the inverse of the reduced barrier height. Then, this does not seriously affect the theory. Analysis and application for a cubic potential and Ohmic friction are presented.

    5. A site-renormalized molecular fluid theory

      NASA Astrophysics Data System (ADS)

      Dyer, Kippi M.; Perkyns, John S.; Pettitt, B. Montgomery

      2007-11-01

      The orientation-dependent pair distribution function for molecular fluids on site-site potentials is expanded in a topological analog of the diagrammatically proper site-site theory of liquids [D. Chandler et al., Mol. Phys. 46, 1335 (1982)]. The resulting functions are then used to diagrammatically renormalize the molecular fluid theory. A result is that the diagrammatically proper interaction site model theory is shown to be a linearized, minimal angular basis set approximation to this site-renormalized molecular theory. This framework is used to propose a new, exact, and proper closure to the diagrammatically proper interaction site model theory. The resulting equation system contains a bridge function expansion in the proper site-site theory. In addition, the construction of the theory is such that the molecular pair distribution function, in full dimensionality, is intrinsic to the theory. Furthermore, the theory is equivalent to the molecular Ornstein-Zernike treatment of site-site molecules in the basis set expansion of Blum and Torruella [J. Chem. Phys. 56, 303 (1971)]. A significant formal result of the theory is the demonstration that certain classes of diagrams which would otherwise be considered improper in the interaction site model formalism are included in the angular expansion of molecular interactions. Numerical results for several apolar homonuclear models and an apolar heteronuclear model are shown to quantitatively improve upon those of reference interaction site model and our recent proper variant with respect to simulation. Significant numerical results are that the various thermodynamic quantities obey the exact symmetries and sum rules within numerical error for the different sites in the heteronuclear case, even for the low order approximation used in this work, and the theory is independent of the so-called auxiliary site problem common to previous site-site theories.

    6. Theory Interpretations in PVS

      NASA Technical Reports Server (NTRS)

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

      2001-01-01

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

    7. Completeness for sparse potential scattering

      SciTech Connect

      Shen, Zhongwei

      2014-01-15

      The present paper is devoted to the scattering theory of a class of continuum Schrödinger operators with deterministic sparse potentials. We first establish the limiting absorption principle for both modified free resolvents and modified perturbed resolvents. This actually is a weak form of the classical limiting absorption principle. We then prove the existence and completeness of local wave operators, which, in particular, imply the existence of wave operators. Under additional assumptions on the sparse potential, we prove the completeness of wave operators. In the context of continuum Schrödinger operators with sparse potentials, this paper gives the first proof of the completeness of wave operators.

    8. Extended scalar-tensor theories of gravity

      NASA Astrophysics Data System (ADS)

      Crisostomi, Marco; Koyama, Kazuya; Tasinato, Gianmassimo

      2016-04-01

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

    9. Rate theories for biologists

      PubMed Central

      Zhou, Huan-Xiang

      2012-01-01

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

    10. Structure parameters in molecular tunneling ionization theory

      NASA Astrophysics Data System (ADS)

      Wang, Jun-Ping; Li, Wei; Zhao, Song-Feng

      2014-04-01

      We extracted the accurate structure parameters in molecular tunneling ionization theory (so called MO-ADK theory) for 22 selected linear molecules including some inner orbitals. The molecular wave functions with the correct asymptotic behavior are obtained by solving the time-independent Schrödinger equation with B-spline functions and molecular potentials numerically constructed using the modified Leeuwen-Baerends (LBα) model.

    11. A new theory of the aurora

      NASA Astrophysics Data System (ADS)

      Bryant, D. A.

      1993-03-01

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

    12. Sensors operating at exceptional points: General theory

      NASA Astrophysics Data System (ADS)

      Wiersig, Jan

      2016-03-01

      A general theory of sensors based on the detection of splittings of resonant frequencies or energy levels operating at so-called exceptional points is presented. Exploiting the complex-square-root topology near such non-Hermitian degeneracies has a great potential for enhanced sensitivity. Passive and active systems are discussed. The theory is specified for whispering-gallery microcavity sensors for particle detection. As example, a microdisk with two holes is studied numerically. The theory and numerical simulations demonstrate a sevenfold enhancement of the sensitivity.

    13. Competing failure risk analysis using evidence theory.

      PubMed

      Helton, Jon C; Oberkampf, William L; Johnson, Jay D

      2005-08-01

      Safety systems are important components of high-consequence systems that are intended to prevent the unintended operation of the system and thus the potentially significant negative consequences that could result from such an operation. This presentation investigates and illustrates formal procedures for assessing the uncertainty in the probability that a safety system will fail to operate as intended in an accident environment. Probability theory and evidence theory are introduced as possible mathematical structures for the representation of the epistemic uncertainty associated with the performance of safety systems, and a representation of this type is illustrated with a hypothetical safety system involving one weak link and one strong link that is exposed to a high temperature fire environment. Topics considered include (1) the nature of diffuse uncertainty information involving a system and its environment, (2) the conversion of diffuse uncertainty information into the mathematical structures associated with probability theory and evidence theory, and (3) the propagation of these uncertainty structures through a model for a safety system to obtain representations in the context of probability theory and evidence theory of the uncertainty in the probability that the safety system will fail to operate as intended. The results suggest that evidence theory provides a potentially valuable representational tool for the display of the implications of significant epistemic uncertainty in inputs to complex analyses. PMID:16268945

    14. Quantum theory of Ur-objects as a theory of information

      NASA Astrophysics Data System (ADS)

      Lyre, Holger

      1995-08-01

      The quantum theory of ur-objects proposed by C. F. von Weizsäcker has to be interpreted as a quantum theory of information. Ur-objects, or urs, are thought to be the simplest objects in quantum theory. Thus an ur is represented by a two-dimensional Hilbert space with the universal symmetry group SU(2), and can only be characterized as one bit of potential information. In this sense it is not a spatial but an information atom. The physical structure of the ur theory is reviewed, and the philosophical consequences of its interpretation as an information theory are demonstrated by means of some important concepts of physics such as time, space, entropy, energy, and matter, which in ur theory appear to be directly connected with information as “the” fundamental substance. This hopefully will help to provide a new understanding of the concept of information.

    15. Towards a Neuronal Gauge Theory.

      PubMed

      Sengupta, Biswa; Tozzi, Arturo; Cooray, Gerald K; Douglas, Pamela K; Friston, Karl J

      2016-03-01

      Given the amount of knowledge and data accruing in the neurosciences, is it time to formulate a general principle for neuronal dynamics that holds at evolutionary, developmental, and perceptual timescales? In this paper, we propose that the brain (and other self-organised biological systems) can be characterised via the mathematical apparatus of a gauge theory. The picture that emerges from this approach suggests that any biological system (from a neuron to an organism) can be cast as resolving uncertainty about its external milieu, either by changing its internal states or its relationship to the environment. Using formal arguments, we show that a gauge theory for neuronal dynamics--based on approximate Bayesian inference--has the potential to shed new light on phenomena that have thus far eluded a formal description, such as attention and the link between action and perception. PMID:26953636

    16. Towards a Neuronal Gauge Theory

      PubMed Central

      Sengupta, Biswa; Tozzi, Arturo; Cooray, Gerald K.; Douglas, Pamela K.; Friston, Karl J.

      2016-01-01

      Given the amount of knowledge and data accruing in the neurosciences, is it time to formulate a general principle for neuronal dynamics that holds at evolutionary, developmental, and perceptual timescales? In this paper, we propose that the brain (and other self-organised biological systems) can be characterised via the mathematical apparatus of a gauge theory. The picture that emerges from this approach suggests that any biological system (from a neuron to an organism) can be cast as resolving uncertainty about its external milieu, either by changing its internal states or its relationship to the environment. Using formal arguments, we show that a gauge theory for neuronal dynamics—based on approximate Bayesian inference—has the potential to shed new light on phenomena that have thus far eluded a formal description, such as attention and the link between action and perception. PMID:26953636

    17. Supersymmetry and String Theory

      NASA Astrophysics Data System (ADS)

      Dine, Michael

      2016-01-01

      Preface to the first edition; Preface to the second edition; A note on choice of metric; Text website; Part I. Effective Field Theory: The Standard Model, Supersymmetry, Unification: 1. Before the Standard Model; 2. The Standard Model; 3. Phenomenology of the Standard Model; 4. The Standard Model as an effective field theory; 5. Anomalies, instantons and the strong CP problem; 6. Grand unification; 7. Magnetic monopoles and solitons; 8. Technicolor: a first attempt to explain hierarchies; Part II. Supersymmetry: 9. Supersymmetry; 10. A first look at supersymmetry breaking; 11. The Minimal Supersymmetric Standard Model; 12. Supersymmetric grand unification; 13. Supersymmetric dynamics; 14. Dynamical supersymmetry breaking; 15. Theories with more than four conserved supercharges; 16. More supersymmetric dynamics; 17. An introduction to general relativity; 18. Cosmology; 19. Astroparticle physics and inflation; Part III. String Theory: 20. Introduction; 21. The bosonic string; 22. The superstring; 23. The heterotic string; 24. Effective actions in ten dimensions; 25. Compactification of string theory I. Tori and orbifolds; 26. Compactification of string theory II. Calabi–Yau compactifications; 27. Dynamics of string theory at weak coupling; 28. Beyond weak coupling: non-perturbative string theory; 29. Large and warped extra dimensions; 30. The landscape: a challenge to the naturalness principle; 31. Coda: where are we headed?; Part IV. The Appendices: Appendix A. Two-component spinors; Appendix B. Goldstone's theorem and the pi mesons; Appendix C. Some practice with the path integral in field theory; Appendix D. The beta function in supersymmetric Yang–Mills theory; References; Index.

    18. Two applications of potential vorticity thinking

      NASA Technical Reports Server (NTRS)

      Robinson, Walter A.

      1987-01-01

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

    19. The Potential of Critical Race Theory in Decolonizing University Curricula

      ERIC Educational Resources Information Center

      McLaughlin, Juliana; Whatman, Susan

      2011-01-01

      This paper critiques our experiences as non-Indigenous Australian educators of working with numerous embedding Indigenous perspectives curricular projects at an Australian university. Reporting on these project outcomes alone, while useful in identifying limitations, does not illustrate ways in which future embedding and decolonizing projects can…

    20. Magnetostatic potential theory and the lunar magnetic dipole field

      NASA Technical Reports Server (NTRS)

      Goldstein, M. L.

      1975-01-01

      The lunar magnetic dipole moment is discussed. It is proposed that if a primordial core magnetic field existed, it would give rise to a present day nonzero external dipole magnetic field. This conclusion is based on the assumption that the lunar mantle is at least slightly ferromagnetic, and thus would maintain a permanent magnetization after the disappearance of the core magnetic field. Using a simple mathematical model of the moon, calculations are performed which support this hypothesis.

    1. The theory of the gravitational potential applied to orbit prediction

      NASA Technical Reports Server (NTRS)

      Kirkpatrick, J. C.

      1976-01-01

      A complete derivation of the geopotential function and its gradient is presented. Also included is the transformation of Laplace's equation from Cartesian to spherical coordinates. The analytic solution to Laplace's equation is obtained from the transformed version, in the classical manner of separating the variables. A cursory introduction to the method devised by Pines, using direction cosines to express the orientation of a point in space, is presented together with sample computer program listings for computing the geopotential function and the components of its gradient. The use of the geopotential function is illustrated.

    2. Observational constraints in scalar tensor theory with tachyonic potential

      SciTech Connect

      Farajollahi, Hossein; Salehi, Amin; Shahabi, Asieh E-mail: a.salehi@guilan.ac.ir

      2011-10-01

      We study the dynamics of the scalar tensor cosmological model in the presence of tachyon field. In an alternative approach, in two exponential and power law form of the scalar field functions in the model, field equations are solved by simultaneously best fitting the model parameters with the most recent observational data. This approach gives us an observationally verified interpretation of the dynamics of the universe. We then discuss the best fitted of equation of state parameter, the statefinder parameters and the reconstructed scalar field in the model.

    3. Psychological Theory and Pedagogical Effectiveness: The Learning Promotion Potential Framework

      ERIC Educational Resources Information Center

      Tomlinson, Peter

      2008-01-01

      Background: After a century of educational psychology, eminent commentators are still lamenting problems besetting the appropriate relating of psychological insights to teaching design, a situation not helped by the persistence of crude assumptions concerning the nature of pedagogical effectiveness. Aims: To propose an analytical or…

    4. Domains and Naive Theories

      PubMed Central

      Gelman, Susan A.; Noles, Nicholaus S.

      2013-01-01

      Human cognition entails domain-specific cognitive processes that influence memory, attention, categorization, problem-solving, reasoning, and knowledge organization. This review examines domain-specific causal theories, which are of particular interest for permitting an examination of how knowledge structures change over time. We first describe the properties of commonsense theories, and how commonsense theories differ from scientific theories, illustrating with children’s classification of biological and non-biological kinds. We next consider the implications of domain-specificity for broader issues regarding cognitive development and conceptual change. We then examine the extent to which domain-specific theories interact, and how people reconcile competing causal frameworks. Future directions for research include examining how different content domains interact, the nature of theory change, the role of context (including culture, language, and social interaction) in inducing different frameworks, and the neural bases for domain-specific reasoning. PMID:24187603

    5. Generalized higher gauge theory

      NASA Astrophysics Data System (ADS)

      Ritter, Patricia; Sämann, Christian; Schmidt, Lennart

      2016-04-01

      We study a generalization of higher gauge theory which makes use of generalized geometry and seems to be closely related to double field theory. The local kinematical data of this theory is captured by morphisms of graded manifolds between the canonical exact Courant Lie 2-algebroid T M ⊕ T ∗ M over some manifold M and a semistrict gauge Lie 2-algebra. We discuss generalized curvatures and infinitesimal gauge transformations. Finite gauge transformation as well as global kinematical data are then obtained from principal 2-bundles over 2-spaces. As dynamical principle, we consider first the canonical Chern-Simons action for such a gauge theory. We then show that a previously proposed 3-Lie algebra model for the six-dimensional (2,0) theory is very naturally interpreted as a generalized higher gauge theory.

    6. Galileo's tidal theory.

      PubMed

      Naylor, Ron

      2007-03-01

      The aim of Galileo's tidal theory was to show that the tides were produced entirely by the earth's motion and thereby to demonstrate the physical truth of Copernicanism. However, in the Dialogue Concerning the Two Chief World Systems Galileo did not explain some of the most significant aspects of the theory completely. As a consequence, the way the theory works has long been disputed. Though there exist a number of interpretations in the literature, the most widely accepted are based on ideas that are not explicitly articulated by Galileo in the Dialogue. This essay attempts to understand the way the theory functions in terms of Galilean physics. It is an interpretation of the theory based solely on Galileo's arguments--and one that reveals it to have had some unrecognized consequences. This interpretation indicates that Galileo's theory would not have worked in the manner he described in the Dialogue. PMID:17539198

    7. Membrane potential generated by ion adsorption.

      PubMed

      Tamagawa, Hirohisa; Morita, Sachi

      2014-01-01

      It has been widely acknowledged that the Goldman-Hodgkin-Katz (GHK) equation fully explains membrane potential behavior. The fundamental facet of the GHK equation lies in its consideration of permeability of membrane to ions, when the membrane serves as a separator for separating two electrolytic solutions. The GHK equation describes that: variation of membrane permeability to ion in accordance with ion species results in the variation of the membrane potential. However, nonzero potential was observed even across the impermeable membrane (or separator) separating two electrolytic solutions. It gave rise to a question concerning the validity of the GHK equation for explaining the membrane potential generation. In this work, an alternative theory was proposed. It is the adsorption theory. The adsorption theory attributes the membrane potential generation to the ion adsorption onto the membrane (or separator) surface not to the ion passage through the membrane (or separator). The computationally obtained potential behavior based on the adsorption theory was in good agreement with the experimentally observed potential whether the membrane (or separator) was permeable to ions or not. It was strongly speculated that the membrane potential origin could lie primarily in the ion adsorption on the membrane (or separator) rather than the membrane permeability to ions. It might be necessary to reconsider the origin of membrane potential which has been so far believed explicable by the GHK equation. PMID:24957176

    8. Membrane Potential Generated by Ion Adsorption

      PubMed Central

      Tamagawa, Hirohisa; Morita, Sachi

      2014-01-01

      It has been widely acknowledged that the Goldman-Hodgkin-Katz (GHK) equation fully explains membrane potential behavior. The fundamental facet of the GHK equation lies in its consideration of permeability of membrane to ions, when the membrane serves as a separator for separating two electrolytic solutions. The GHK equation describes that: variation of membrane permeability to ion in accordance with ion species results in the variation of the membrane potential. However, nonzero potential was observed even across the impermeable membrane (or separator) separating two electrolytic solutions. It gave rise to a question concerning the validity of the GHK equation for explaining the membrane potential generation. In this work, an alternative theory was proposed. It is the adsorption theory. The adsorption theory attributes the membrane potential generation to the ion adsorption onto the membrane (or separator) surface not to the ion passage through the membrane (or separator). The computationally obtained potential behavior based on the adsorption theory was in good agreement with the experimentally observed potential whether the membrane (or separator) was permeable to ions or not. It was strongly speculated that the membrane potential origin could lie primarily in the ion adsorption on the membrane (or separator) rather than the membrane permeability to ions. It might be necessary to reconsider the origin of membrane potential which has been so far believed explicable by the GHK equation. PMID:24957176

    9. Extended theories of gravitation

      NASA Astrophysics Data System (ADS)

      Fatibene, Lorenzo; Garruto, Simon

      2016-04-01

      In this paper, we shall review the equivalence between Palatini-f(ℛ) theories and Brans-Dicke (BD) theories at the level of action principles. We shall define the Helmholtz Lagrangian associated to Palatini-f(ℛ) theory and we will define some transformations which will be useful to recover Einstein frame and BD frame. We shall see an explicit example of matter field and we will discuss how the conformal factor affects the physical quantities.

    10. Theory Modeling and Simulation

      SciTech Connect

      Shlachter, Jack

      2012-08-23

      Los Alamos has a long history in theory, modeling and simulation. We focus on multidisciplinary teams that tackle complex problems. Theory, modeling and simulation are tools to solve problems just like an NMR spectrometer, a gas chromatograph or an electron microscope. Problems should be used to define the theoretical tools needed and not the other way around. Best results occur when theory and experiments are working together in a team.

    11. Automated Lattice Perturbation Theory

      SciTech Connect

      Monahan, Christopher

      2014-11-01

      I review recent developments in automated lattice perturbation theory. Starting with an overview of lattice perturbation theory, I focus on the three automation packages currently "on the market": HiPPy/HPsrc, Pastor and PhySyCAl. I highlight some recent applications of these methods, particularly in B physics. In the final section I briefly discuss the related, but distinct, approach of numerical stochastic perturbation theory.

    12. The theory of flotation

      NASA Technical Reports Server (NTRS)

      Ostwald, Wolfgang

      1988-01-01

      A brief summary of the fundamentals of the Linear theory of flotation is given. The theory by no means contradicts the previous Laminar theory or even the thermodynamics (Wark-Siedler), rather it is a refinement of the known Hardy-Langmuir-Harkin conceptions for the case when there are not two phases and phase boundaries, but rather three phases and corresponding phase boundary edges. The appearance of such three-phase boundaries (ore, water, air) is characteristic for modern flotation methods.

    13. Between Theory and Observations

      NASA Astrophysics Data System (ADS)

      Wepster, Steven

      Three great mathematicians dominate the history of lunar theory in the middle of the eighteenth century: Leonhard Euler, Alexis Clairaut, and Jean le Rond d’Alembert. Each of them made a lasting contribution to the theory of celestial mechanics and their results had a broader impact than on lunar theory alone. To name but a few examples, Euler codified the trigonometric functions and pioneered the method of variation of orbital constants; Clairaut solved the arduous problem of the motion of the lunar apogee, thereby dealing a decisive blow to the sceptics of Newton’s law of gravitation; and d’Alembert worked out an accurate theory of precession and nutation.

    14. The Big Bang Theory

      SciTech Connect

      Lincoln, Don

      2014-09-30

      The Big Bang is the name of the most respected theory of the creation of the universe. Basically, the theory says that the universe was once smaller and denser and has been expending for eons. One common misconception is that the Big Bang theory says something about the instant that set the expansion into motion, however this isn’t true. In this video, Fermilab’s Dr. Don Lincoln tells about the Big Bang theory and sketches some speculative ideas about what caused the universe to come into existence.

    15. Why Do We Have Theories?

      ERIC Educational Resources Information Center

      Costley, Kevin C.

      2006-01-01

      University professors teaching pre-service teachers base much of their philosophies on theories. Students often ask "Why do we have theories?" "What is the purpose of theories?" "If we like a theory, do we have to use all of the theory?" The most frequent controversial issue is how to use a particular theory in a practical way. In the quest for…

    16. Theories and Methodologies.

      ERIC Educational Resources Information Center

      Skemp, Richard R.

      Provided is an examination of the methodology used to study the problems of learning addition and subtraction skills used by developmental researchers. The report has sections on categories of theory and their methodologies, which review: (1) Behaviorist, Neo-Behaviorist and Piagetian Theories; (2) the Behaviorist and Piagetian Paradigms; (3)…

    17. Universality and string theory

      NASA Astrophysics Data System (ADS)

      Bachlechner, Thomas Christian

      The first run at the Large Hadron Collider has deeply challenged conventional notions of naturalness, and CMB polarization experiments are about to open a new window to early universe cosmology. As a compelling candidate for the ultraviolet completion of the standard model, string theory provides a prime opportunity to study both early universe cosmology and particle physics. However, relating low energy observations to ultraviolet physics requires knowledge of the metastable states of string theory through the study of vacua. While it is difficult to directly obtain infrared data from explicit string theory constructions, string theory imposes constraints on low energy physics. The study of ensembles of low energy theories consistent with ultra-violet constraints provides insight on generic features we might expect to occur in string compactifications. In this thesis we present a statistical treatment of vacuum stability and vacuum properties in the context of random supergravity theories motivated by string theory. Early universe cosmology provides another avenue to high energy physics. From the low energy perspective large field inflation is typically considered highly unnatural: the scale relevant for the diameter of flat regions in moduli space is sub-Planckian in regions of perturbative control. To approach this problem, we consider generic Calabi-Yau compactifications of string theory and find that super-Planckian diameters of axion fundamental domains in fact arise generically. We further demonstrate that such super-Planckian flat regions are plausibly consistent with theWeak Gravity Conjecture.

    18. Organization Theory as Ideology.

      ERIC Educational Resources Information Center

      Greenfield, Thomas B.

      The theory that organizations are ideological inventions of the human mind is discussed. Organizational science is described as an ideology which is based upon social concepts and experiences. The main justification for organizational theory is that it attempts to answer why we behave as we do in social organizations. Ways in which ideas and…

    19. Put Theory into Practice

      ERIC Educational Resources Information Center

      Jaeger, Audrey J.; Dunstan, Stephany; Thornton, Courtney; Rockenbach, Alyssa B.; Gayles, Joy G.; Haley, Karen J.

      2013-01-01

      When making decisions that impact student learning, college educators often consider previous experiences, precedent, common sense, and advice from colleagues. But how often do they consider theory? At a recent state-level educators' meeting, the authors of this article asked 50 student affairs educators about the use of theory in their practice.…

    20. Sexual Murderers' Implicit Theories

      ERIC Educational Resources Information Center

      Beech, Anthony; Fisher, Dawn; Ward, Tony

      2005-01-01

      Interviews with 28 sexual murderers were subjected to grounded theory analysis. Five implicit theories (ITs) were identified: dangerous world, male sex drive is uncontrollable, entitlement, women as sexual objects, and women as unknowable. These ITs were found to be identical to those identified in the literature as being present in rapists. The…

    1. Game Theory .net.

      ERIC Educational Resources Information Center

      Shor, Mikhael

      2003-01-01

      States making game theory relevant and accessible to students is challenging. Describes the primary goal of GameTheory.net is to provide interactive teaching tools. Indicates the site strives to unite educators from economics, political and computer science, and ecology by providing a repository of lecture notes and tests for courses using…

    2. Theory of thermoelasticity

      NASA Technical Reports Server (NTRS)

      Iesan, D.

      1980-01-01

      The development of the theory of thermoelasticity, which examines the interactions between the deformation of elastic media and the thermal field, is traced and the fundamental problems of the theory are presented. Results of recent studies on the subject are presented. Emphasis is primarily on media with generalized anisotropy, or isotropy media. Thermomechanical problems and mathematical formulations and resolutions are included.

    3. Theory and Motivational Psychology.

      ERIC Educational Resources Information Center

      Atkinson, John W.

      Motivational psychology and test theory are compared in this discussion, which focuses on distinguishing the effects of motivation and of ability on test performance and educational achievement. Recent theory in achievement motivation considers the motivational significance of future goals as they affect present activities that are instrumental in…

    4. Elementary Particle Theory

      SciTech Connect

      Catterall, Simon; Hubisz, Jay; Balachandran, Aiyalam; Schechter, Joe

      2013-01-05

      This final report describes the activities of the high energy theory group at Syracuse University for the period 1 January 2010 through April 30 2013. The research conducted by the group includes lattice gauge theory, non-commutative geometry, phenomenology and mathematical physics.

    5. The Structure of Theory

      ERIC Educational Resources Information Center

      Skabelund, Donald E.

      1974-01-01

      Presents an analysis of scientific theory which is applicable to the full range of historical situations. Indicates that theory can be resolved into three generalization levels, one neutral element, and two modes. Included are examples illustrating the constituency of the three levels in two modes. (CC)

    6. Theory is personal.

      PubMed

      Siegel, Allen M

      2009-04-01

      In "Theory Is Personal," Allen Siegel MD, a Chicago psychoanalyst and Assistant Professor of Clinical Psychiatry at Rush University Medical Center, shares the very personal story of how he came to his theory. Sometimes we find our theory. Other times, Siegel argues, it is our theory that finds us. In this article Siegel catalogues his early encounters with figures--contemporary and real--from Sigmund Freud to influential department chairs to an analyst who would become legendary for introducing a bold new theory into the psychoanalytic canon. Charting key experiences that shaped his adoption of this new approach--a depression in response to his first patient, a clinical treatment with Heinz Kohut, and exposure to others who dared to challenge Freud--Siegel describes the theory that brought both himself and his patients to life. After outlining the principles that guide the new theory and practice known as self psychology, Siegel tells of the empathic ambiance that can now emerge in the consulting room. Finally, he shows how this new theory of human motivation provides not merely a rationale for psychotherapy but an explanatory apparatus for understanding human action in the world beyond the consulting room. He turns to a brief study of aggression and war, as expressed in a 1932 correspondence between Albert Einstein and Sigmund Freud, to illustrate how the understanding of aggression and war changes significantly when empathy is the field's data collecting instrument. PMID:19379249

    7. Evolution: Theory or Dogma?

      ERIC Educational Resources Information Center

      Mayer, William V.

      In this paper the author examines the question of whether evolution is a theory or a dogma. He refutes the contention that there is a monolithic scientific conspiracy to present evolution as dogma and suggests that his own presentation might be more appropriately entitled "Creationism: Theory or Dogma." (PEB)

    8. Greek Atomic Theory.

      ERIC Educational Resources Information Center

      Roller, Duane H. D.

      1981-01-01

      Focusing on history of physics, which began about 600 B.C. with the Ionian Greeks and reaching full development within three centuries, suggests that the creation of the concept of the atom is understandable within the context of Greek physical theory; so is the rejection of the atomic theory by the Greek physicists. (Author/SK)

    9. French Theory's American Adventures

      ERIC Educational Resources Information Center

      Cusset, Francois

      2008-01-01

      In this article, the author discusses how it is simply too late to be still speaking about French theory and its role in the intellectual life of the United States today. It seems to many observers that the gap between real-life politics and theory's guerrillas is much too wide already, after 30 years of academic fever, for the two worlds to even…

    10. Reimagining Critical Theory

      ERIC Educational Resources Information Center

      Rexhepi, Jevdet; Torres, Carlos Alberto

      2011-01-01

      This paper discusses Critical Theory, a model of theorizing in the field of the political sociology of education. We argue for a "reimagined" Critical Theory to herald an empowering, liberatory education that fosters curiosity and critical thinking, and a means for successful bottom-up, top-down political engagement. We present arguments at a…

    11. Evolution - A Theory Evolving

      ERIC Educational Resources Information Center

      Weinberg, Janet H.

      1975-01-01

      Presented is an explanation of a non-Darwinian theory of evolution based on the premise that functional differences are the result of many small mutations such as the substitution of one amino acid for another in a large protein molecule. A brief overview of Darwinian evolution and other theories are presented. (EB)

    12. Evaluating Conceptual Metaphor Theory

      ERIC Educational Resources Information Center

      Gibbs, Raymond W., Jr.

      2011-01-01

      A major revolution in the study of metaphor occurred 30 years ago with the introduction of "conceptual metaphor theory" (CMT). Unlike previous theories of metaphor and metaphorical meaning, CMT proposed that metaphor is not just an aspect of language, but a fundamental part of human thought. Indeed, most metaphorical language arises from…

    13. The Learning Theory Jungle

      ERIC Educational Resources Information Center

      Minter, Robert L.

      2011-01-01

      This article addresses the myriad of pedagogical and andragogical issues facing university educators in the student learning process. It briefly explores the proliferation of learning theories in an attempt to develop awareness among faculty who teach at the university/college levels that not all theories of learning apply to the adult learner. In…

    14. Greek atomic theory

      NASA Astrophysics Data System (ADS)

      Roller, Duane H. D.

      1981-03-01

      Physics began about 600 B.C. with the Ionian Greeks and reached full development within three centuries. The creation of the concept of the atom is understandable within the context of Greek physical theory; so is the rejection of the atomic theory by the Greek physicists.

    15. Towards Extended Vantage Theory

      ERIC Educational Resources Information Center

      Glaz, Adam

      2010-01-01

      The applicability of Vantage Theory (VT), a model of (colour) categorization, to linguistic data largely depends on the modifications and adaptations of the model for the purpose. An attempt to do so proposed here, called Extended Vantage Theory (EVT), slightly reformulates the VT conception of vantage by capitalizing on some of the entailments of…

    16. Some aspects of three-quark potentials

      NASA Astrophysics Data System (ADS)

      Andreev, Oleg

      2016-05-01

      We analytically evaluate the expectation value of a baryonic Wilson loop in a holographic model of an S U (3 ) pure gauge theory. We then discuss three aspects of a static three-quark potential: an aspect of universality which concerns properties independent of a geometric configuration of quarks, a heavy diquark structure, and a relation between the three- and two-quark potentials.

    17. Theoretical studies of potential energy surfaces

      SciTech Connect

      Harding, L.B.

      1995-07-01

      MRCI (configuration interaction) calculations were used to examine possible pathways for the O{sub 2} + CCH reaction. The H{sub 2} + CN potential surface was examined. An initial survey was made of the HCl + CN potential energy surface at a low level of theory.

    18. Equilibrium Potentials of Membrane Electrodes

      PubMed Central

      Wang, Jui H.; Copeland, Eva

      1973-01-01

      A simple thermodynamic theory of the equilibrium potentials of membrane electrodes is formulated and applied to the glass electrode for measurement of pH. The new formulation assumes the selective adsorption or binding of specific ions on the surface of the membrane which may or may not be permeable to the ion, and includes the conventional derivation based on reversible ion transport across membranes as a special case. To test the theory, a platinum wire was coated with a mixture of stearic acid and methyl-tri-n-octyl-ammonium stearate. When this coated electrode was immersed in aqueous phosphate solution, its potential was found to be a linear function of pH from pH 2 to 12 with a slope equal to the theoretical value of 59.0 mV per pH unit at 24°. PMID:4516194

    19. Quality of life theory I. The IQOL theory: an integrative theory of the global quality of life concept.

      PubMed

      Ventegodt, Søren; Merrick, Joav; Andersen, Niels Jørgen

      2003-10-13

      Quality of life (QOL) means a good life and we believe that a good life is the same as living a life with a high quality. This paper presents the theoretical and philosophical framework of the Danish Quality of Life Survey, and of the SEQOL, QOL5, and QOL1 questionnaires. The notion of a good life can be observed from subjective to the objective, where this spectrum incorporates a number of existing quality of life theories. We call this spectrum the integrative quality-of-life (IQOL) theory and discuss the following aspects in this paper: well being, satisfaction with life, happiness, meaning in life, the biological information system ("balance"), realizing life potential, fulfillment of needs, and objective factors. The philosophy of life outlined in this paper tries to measure the global quality of life with questions derived from the integrative theory of the quality of life. The IQOL theory is an overall theory or meta-theory encompassing eight more factual theories in a subjective-existential-objective spectrum. Other philosophies of life can stress other aspects of life, but by this notion of introducing such an existential depth into the health and social sciences, we believe to have taken a necessary step towards a new humility and respect for the richness and complexity of life. PMID:14570993

    20. A unified theory of bone healing and nonunion: BHN theory.

      PubMed

      Elliott, D S; Newman, K J H; Forward, D P; Hahn, D M; Ollivere, B; Kojima, K; Handley, R; Rossiter, N D; Wixted, J J; Smith, R M; Moran, C G

      2016-07-01

      This article presents a unified clinical theory that links established facts about the physiology of bone and homeostasis, with those involved in the healing of fractures and the development of nonunion. The key to this theory is the concept that the tissue that forms in and around a fracture should be considered a specific functional entity. This 'bone-healing unit' produces a physiological response to its biological and mechanical environment, which leads to the normal healing of bone. This tissue responds to mechanical forces and functions according to Wolff's law, Perren's strain theory and Frost's concept of the "mechanostat". In response to the local mechanical environment, the bone-healing unit normally changes with time, producing different tissues that can tolerate various levels of strain. The normal result is the formation of bone that bridges the fracture - healing by callus. Nonunion occurs when the bone-healing unit fails either due to mechanical or biological problems or a combination of both. In clinical practice, the majority of nonunions are due to mechanical problems with instability, resulting in too much strain at the fracture site. In most nonunions, there is an intact bone-healing unit. We suggest that this maintains its biological potential to heal, but fails to function due to the mechanical conditions. The theory predicts the healing pattern of multifragmentary fractures and the observed morphological characteristics of different nonunions. It suggests that the majority of nonunions will heal if the correct mechanical environment is produced by surgery, without the need for biological adjuncts such as autologous bone graft. Cite this article: Bone Joint J 2016;98-B:884-91. PMID:27365465

    1. Dual double field theory

      NASA Astrophysics Data System (ADS)

      Bergshoeff, Eric A.; Hohm, Olaf; Penas, Victor A.; Riccioni, Fabio

      2016-06-01

      We present the dual formulation of double field theory at the linearized level. This is a classically equivalent theory describing the duals of the dilaton, the Kalb-Ramond field and the graviton in a T-duality or O( D, D) covariant way. In agreement with previous proposals, the resulting theory encodes fields in mixed Young-tableau representations, combining them into an antisymmetric 4-tensor under O( D, D). In contrast to previous proposals, the theory also requires an antisymmetric 2-tensor and a singlet, which are not all pure gauge. The need for these additional fields is analogous to a similar phenomenon for "exotic" dualizations, and we clarify this by comparing with the dualizations of the component fields. We close with some speculative remarks on the significance of these observations for the full non-linear theory yet to be constructed.

    2. Algebraic Mean Field Theory

      NASA Astrophysics Data System (ADS)

      Dankova, T. S.; Rosensteel, G.

      1998-10-01

      Mean field theory has an unexpected group theoretic mathematical foundation. Instead of representation theory which applies to most group theoretic quantum models, Hartree-Fock and Hartree-Fock-Bogoliubov have been formulated in terms of coadjoint orbits for the groups U(n) and O(2n). The general theory of mean fields is formulated for an arbitrary Lie algebra L of fermion operators. The moment map provides the correspondence between the Hilbert space of microscopic wave functions and the dual space L^* of densities. The coadjoint orbits of the group in the dual space are phase spaces on which time-dependent mean field theory is equivalent to a classical Hamiltonian dynamical system. Indeed it forms a finite-dimensional Lax system. The mean field theories for the Elliott SU(3) and symplectic Sp(3,R) algebras are constructed explicitly in the coadjoint orbit framework.

    3. Catastrophe theory in physics

      NASA Astrophysics Data System (ADS)

      Stewart, I.

      1982-02-01

      A discussion is presented of catastrophe theory, with attention to the developmental feedback between this field of mathematics and its applications in the physical sciences. Prominent concepts of catastrophe theory are co-dimension, determinacy, unfoldings, and organizing centers. The ways in which these concepts may be used are shown in light of specific applications taken from the literature, and the methods are generalized to areas not yet recognized to be within the purview of catastrophe theory. Note is taken of the philosophical background provided for this body of theory by the topological dynamics concept of structural stability. Catastrophe theory is in conclusion characterized as an important contribution to the understanding of nonlinear phenomena.

    4. The Interpersonal Theory of Suicide

      PubMed Central

      Van Orden, Kimberly A.; Witte, Tracy K.; Cukrowicz, Kelly C.; Braithwaite, Scott; Selby, Edward A.; Joiner, Thomas E.

      2011-01-01

      Suicidal behavior is a major problem worldwide and at the same time has received relatively little empirical attention. This relative lack of empirical attention may be due in part to a relative absence of theory development regarding suicidal behavior. The current paper presents the Interpersonal Theory of Suicidal Behavior. We propose that the most dangerous form of suicidal desire is caused by the simultaneous presence of two interpersonal constructs—thwarted belongingness and perceived burdensomeness (and hopelessness about these states)—and further, that the capability to engage in suicidal behavior is separate from the desire to engage in suicidal behavior. According to the theory, the capability for suicidal behavior emerges, via habituation and opponent processes, in response to repeated exposure to physically painful and/or fear-inducing experiences. In the current paper, the theory’s hypotheses are more precisely delineated than in previous presentations (Joiner, 2005), with the aim of inviting scientific inquiry and potential falsification of the theory’s hypotheses. PMID:20438238

    5. Toward cosmology in string theory

      NASA Astrophysics Data System (ADS)

      Boyda, Edward Kenneth

      2004-12-01

      String theory purports to be the correct theory of quantum gravity, and as such it is expected to provide a viable quantum cosmology. But stable time-dependent backgrounds with well-defined quantum-mechanical observables remain elusive. We first address quantum cosmology by discussing holography in Gödel universes, with an eye toward de Sitter space. Holography may someday provide a good definition of quantum cosmology in spacetimes without simple asymptotic behavior. Supersymmetry is the best candidate for understanding stability and naturalness in quantum cosmology. But if it exists, supersymmetry is broken at low energies. We study in technical detail anomaly-mediated supersymmetry breaking, demonstrating its phenomenologically attractive insensitivty to the details of high-energy physics. The final part of this dissertation presents an alternative to inflationary cosmology which is embedded in heterotic M-theory. This modification of the ekpyrotic scenario offers better calculability than the original, the ekpyrotic phase transition occuring when a membrane tunnels into our visible universe from a computed potential well in the extra dimension.

    6. Stretching the inflaton potential with kinetic energy

      SciTech Connect

      Lidsey, James E.

      2007-08-15

      Inflation near a maximum of the potential is studied when nonlocal derivative operators are included in the inflaton Lagrangian. Such terms can impose additional sources of friction on the field. For an arbitrary spacetime geometry, these effects can be quantified in terms of a local field theory with a potential whose curvature around the turning point is strongly suppressed. This implies that a prolonged phase of slow-roll inflation can be achieved with potentials that are otherwise too steep to drive quasiexponential expansion. We illustrate this mechanism within the context of p-adic string theory.

    7. Dempster-Shafer theory and connections to information theory

      NASA Astrophysics Data System (ADS)

      Peri, Joseph S. J.

      2013-05-01

      The Dempster-Shafer theory is founded on probability theory. The entire machinery of probability theory, and that of measure theory, is at one's disposal for the understanding and the extension of the Dempster-Shafer theory. It is well known that information theory is also founded on probability theory. Claude Shannon developed, in the 1940's, the basic concepts of the theory and demonstrated their utility in communications and coding. Shannonian information theory is not, however, the only type of information theory. In the 1960's and 1970's, further developments in this field were made by French and Italian mathematicians. They developed information theory axiomatically, and discovered not only the Wiener- Shannon composition law, but also the hyperbolic law and the Inf-law. The objective of this paper is to demonstrate the mathematical connections between the Dempster Shafer theory and the various types of information theory. A simple engineering example will be used to demonstrate the utility of the concepts.

    8. Cosmological Constant and Axions in String Theory

      SciTech Connect

      Svrcek, Peter; /Stanford U., Phys. Dept. /SLAC

      2006-08-18

      String theory axions appear to be promising candidates for explaining cosmological constant via quintessence. In this paper, we study conditions on the string compactifications under which axion quintessence can happen. For sufficiently large number of axions, cosmological constant can be accounted for as the potential energy of axions that have not yet relaxed to their minima. In compactifications that incorporate unified models of particle physics, the height of the axion potential can naturally fall close to the observed value of cosmological constant.

    9. Improved multidimensional semiclassical tunneling theory.

      PubMed

      Wagner, Albert F

      2013-12-12

      We show that the analytic multidimensional semiclassical tunneling formula of Miller et al. [Miller, W. H.; Hernandez, R.; Handy, N. C.; Jayatilaka, D.; Willets, A. Chem. Phys. Lett. 1990, 172, 62] is qualitatively incorrect for deep tunneling at energies well below the top of the barrier. The origin of this deficiency is that the formula uses an effective barrier weakly related to the true energetics but correctly adjusted to reproduce the harmonic description and anharmonic corrections of the reaction path at the saddle point as determined by second order vibrational perturbation theory. We present an analytic improved semiclassical formula that correctly includes energetic information and allows a qualitatively correct representation of deep tunneling. This is done by constructing a three segment composite Eckart potential that is continuous everywhere in both value and derivative. This composite potential has an analytic barrier penetration integral from which the semiclassical action can be derived and then used to define the semiclassical tunneling probability. The middle segment of the composite potential by itself is superior to the original formula of Miller et al. because it incorporates the asymmetry of the reaction barrier produced by the known reaction exoergicity. Comparison of the semiclassical and exact quantum tunneling probability for the pure Eckart potential suggests a simple threshold multiplicative factor to the improved formula to account for quantum effects very near threshold not represented by semiclassical theory. The deep tunneling limitations of the original formula are echoed in semiclassical high-energy descriptions of bound vibrational states perpendicular to the reaction path at the saddle point. However, typically ab initio energetic information is not available to correct it. The Supporting Information contains a Fortran code, test input, and test output that implements the improved semiclassical tunneling formula. PMID:24224758

    10. A glossary of theories for understanding policymaking.

      PubMed

      Smith, Katherine Elizabeth; Katikireddi, Srinivasa Vittal

      2013-02-01

      Public health practitioners and researchers often seek to influence public policies in order to improve population health and/or reduce health inequalities. However, these efforts frequently appear to be uninformed by the many empirically-based theories about policymaking that have been developed within political science. This glossary provides a brief overview of some of the most popular of these theories, describing how each: frames the policymaking process; portrays the relationships and influence of specific policy actors; and depicts the potential for policy change (or inertia). Examples of their application to public health are provided to help improve understanding of the material presented. Throughout the article, the implications of the different theories for public health researchers and advocates seeking to inform policy decisions are emphasised. The glossary aims to provide an accessible overview to key theories about policy and decision-making, with a view to supporting public health efforts to achieve healthier public policies. PMID:23100379

    11. Static Potential and a New Generalized Connection in Three Dimensions

      NASA Astrophysics Data System (ADS)

      Gaete, Patricio

      For a recently proposed pure gauge theory in three dimensions, without a Chern-Simons term, we calculate the static interaction potential within the structure of the gauge-invariant variables formalism. As a consequence, a confining potential is obtained. This result displays a marked qualitative departure from the usual Maxwell-Chern-Simons theory.

    12. Quantum Theory and Beyond

      NASA Astrophysics Data System (ADS)

      Bastin, Ted

      2009-07-01

      List of participants; Preface; Part I. Introduction: 1. The function of the colloquium - editorial; 2. The conceptual problem of quantum theory from the experimentalist's point of view O. R. Frisch; Part II. Niels Bohr and Complementarity: The Place of the Classical Language: 3. The Copenhagen interpretation C. F. von Weizsäcker; 4. On Bohr's views concerning the quantum theory D. Bohm; Part III. The Measurement Problem: 5. Quantal observation in statistical interpretation H. J. Groenewold; 6. Macroscopic physics, quantum mechanics and quantum theory of measurement G. M. Prosperi; 7. Comment on the Daneri-Loinger-Prosperi quantum theory of measurement Jeffrey Bub; 8. The phenomenology of observation and explanation in quantum theory J. H. M. Whiteman; 9. Measurement theory and complex systems M. A. Garstens; Part IV. New Directions within Quantum Theory: What does the Quantum Theoretical Formalism Really Tell Us?: 10. On the role of hidden variables in the fundamental structure of physics D. Bohm; 11. Beyond what? Discussion: space-time order within existing quantum theory C. W. Kilmister; 12. Definability and measurability in quantum theory Yakir Aharonov and Aage Petersen; 13. The bootstrap idea and the foundations of quantum theory Geoffrey F. Chew; Part V. A Fresh Start?: 14. Angular momentum: an approach to combinatorial space-time Roger Penrose; 15. A note on discreteness, phase space and cohomology theory B. J. Hiley; 16. Cohomology of observations R. H. Atkin; 17. The origin of half-integral spin in a discrete physical space Ted Bastin; Part VI. Philosophical Papers: 18. The unity of physics C. F. von Weizsäcker; 19. A philosophical obstacle to the rise of new theories in microphysics Mario Bunge; 20. The incompleteness of quantum mechanics or the emperor's missing clothes H. R. Post; 21. How does a particle get from A to B?; Ted Bastin; 22. Informational generalization of entropy in physics Jerome Rothstein; 23. Can life explain quantum mechanics? H. H

    13. Analytic thinking reduces belief in conspiracy theories.

      PubMed

      Swami, Viren; Voracek, Martin; Stieger, Stefan; Tran, Ulrich S; Furnham, Adrian

      2014-12-01

      Belief in conspiracy theories has been associated with a range of negative health, civic, and social outcomes, requiring reliable methods of reducing such belief. Thinking dispositions have been highlighted as one possible factor associated with belief in conspiracy theories, but actual relationships have only been infrequently studied. In Study 1, we examined associations between belief in conspiracy theories and a range of measures of thinking dispositions in a British sample (N=990). Results indicated that a stronger belief in conspiracy theories was significantly associated with lower analytic thinking and open-mindedness and greater intuitive thinking. In Studies 2-4, we examined the causational role played by analytic thinking in relation to conspiracist ideation. In Study 2 (N=112), we showed that a verbal fluency task that elicited analytic thinking reduced belief in conspiracy theories. In Study 3 (N=189), we found that an alternative method of eliciting analytic thinking, which related to cognitive disfluency, was effective at reducing conspiracist ideation in a student sample. In Study 4, we replicated the results of Study 3 among a general population sample (N=140) in relation to generic conspiracist ideation and belief in conspiracy theories about the July 7, 2005, bombings in London. Our results highlight the potential utility of supporting attempts to promote analytic thinking as a means of countering the widespread acceptance of conspiracy theories. PMID:25217762

    14. Pattern activation/recognition theory of mind

      PubMed Central

      du Castel, Bertrand

      2015-01-01

      In his 2012 book How to Create a Mind, Ray Kurzweil defines a “Pattern Recognition Theory of Mind” that states that the brain uses millions of pattern recognizers, plus modules to check, organize, and augment them. In this article, I further the theory to go beyond pattern recognition and include also pattern activation, thus encompassing both sensory and motor functions. In addition, I treat checking, organizing, and augmentation as patterns of patterns instead of separate modules, therefore handling them the same as patterns in general. Henceforth I put forward a unified theory I call “Pattern Activation/Recognition Theory of Mind.” While the original theory was based on hierarchical hidden Markov models, this evolution is based on their precursor: stochastic grammars. I demonstrate that a class of self-describing stochastic grammars allows for unifying pattern activation, recognition, organization, consistency checking, metaphor, and learning, into a single theory that expresses patterns throughout. I have implemented the model as a probabilistic programming language specialized in activation/recognition grammatical and neural operations. I use this prototype to compute and present diagrams for each stochastic grammar and corresponding neural circuit. I then discuss the theory as it relates to artificial network developments, common coding, neural reuse, and unity of mind, concluding by proposing potential paths to validation. PMID:26236228

    15. Pattern activation/recognition theory of mind.

      PubMed

      du Castel, Bertrand

      2015-01-01

      In his 2012 book How to Create a Mind, Ray Kurzweil defines a "Pattern Recognition Theory of Mind" that states that the brain uses millions of pattern recognizers, plus modules to check, organize, and augment them. In this article, I further the theory to go beyond pattern recognition and include also pattern activation, thus encompassing both sensory and motor functions. In addition, I treat checking, organizing, and augmentation as patterns of patterns instead of separate modules, therefore handling them the same as patterns in general. Henceforth I put forward a unified theory I call "Pattern Activation/Recognition Theory of Mind." While the original theory was based on hierarchical hidden Markov models, this evolution is based on their precursor: stochastic grammars. I demonstrate that a class of self-describing stochastic grammars allows for unifying pattern activation, recognition, organization, consistency checking, metaphor, and learning, into a single theory that expresses patterns throughout. I have implemented the model as a probabilistic programming language specialized in activation/recognition grammatical and neural operations. I use this prototype to compute and present diagrams for each stochastic grammar and corresponding neural circuit. I then discuss the theory as it relates to artificial network developments, common coding, neural reuse, and unity of mind, concluding by proposing potential paths to validation. PMID:26236228

    16. Theory of Multiple Intelligences: Is It a Scientific Theory?

      ERIC Educational Resources Information Center

      Chen, Jie-Qi

      2004-01-01

      This essay discusses the status of multiple intelligences (MI) theory as a scientific theory by addressing three issues: the empirical evidence Gardner used to establish MI theory, the methodology he employed to validate MI theory, and the purpose or function of MI theory.

    17. Introduction to string theory and conformal field theory

      SciTech Connect

      Belavin, A. A. Tarnopolsky, G. M.

      2010-05-15

      A concise survey of noncritical string theory and two-dimensional conformal field theory is presented. A detailed derivation of a conformal anomaly and the definition and general properties of conformal field theory are given. Minimal string theory, which is a special version of the theory, is considered. Expressions for the string susceptibility and gravitational dimensions are derived.

    18. Field-theory methods in coagulation theory

      SciTech Connect

      Lushnikov, A. A.

      2011-08-15

      Coagulating systems are systems of chaotically moving particles that collide and coalesce, producing daughter particles of mass equal to the sum of the masses involved in the respective collision event. The present article puts forth basic ideas underlying the application of methods of quantum-field theory to the theory of coagulating systems. Instead of the generally accepted treatment based on the use of a standard kinetic equation that describes the time evolution of concentrations of particles consisting of a preset number of identical objects (monomers in the following), one introduces the probability W(Q, t) to find the system in some state Q at an instant t for a specific rate of transitions between various states. Each state Q is characterized by a set of occupation numbers Q = (n{sub 1}, n{sub 2}, ..., n{sub g}, ...), where n{sub g} is the total number of particles containing precisely g monomers. Thereupon, one introduces the generating functional {Psi} for the probability W(Q, t). The time evolution of {Psi} is described by an equation that is similar to the Schroedinger equation for a one-dimensional Bose field. This equation is solved exactly for transition rates proportional to the product of the masses of colliding particles. It is shown that, within a finite time interval, which is independent of the total mass of the entire system, a giant particle of mass about the mass of the entire system may appear in this system. The particle in question is unobservable in the thermodynamic limit, and this explains the well-known paradox of mass-concentration nonconservation in classical kinetic theory. The theory described in the present article is successfully applied in studying the time evolution of random graphs.

    19. Field-theory methods in coagulation theory

      NASA Astrophysics Data System (ADS)

      Lushnikov, A. A.

      2011-08-01

      Coagulating systems are systems of chaotically moving particles that collide and coalesce, producing daughter particles of mass equal to the sum of the masses involved in the respective collision event. The present article puts forth basic ideas underlying the application of methods of quantum-field theory to the theory of coagulating systems. Instead of the generally accepted treatment based on the use of a standard kinetic equation that describes the time evolution of concentrations of particles consisting of a preset number of identical objects (monomers in the following), one introduces the probability W( Q, t) to find the system in some state Q at an instant t for a specific rate of transitions between various states. Each state Q is characterized by a set of occupation numbers Q = { n 1, n 2, ..., n g , ...}, where n g is the total number of particles containing precisely g monomers. Thereupon, one introduces the generating functional Ψ for the probability W( Q, t). The time evolution of Ψ is described by an equation that is similar to the Schrödinger equation for a one-dimensional Bose field. This equation is solved exactly for transition rates proportional to the product of the masses of colliding particles. It is shown that, within a finite time interval, which is independent of the total mass of the entire system, a giant particle of mass about the mass of the entire system may appear in this system. The particle in question is unobservable in the thermodynamic limit, and this explains the well-known paradox of mass-concentration nonconservation in classical kinetic theory. The theory described in the present article is successfully applied in studying the time evolution of random graphs.

    20. Set theory and physics

      NASA Astrophysics Data System (ADS)

      Svozil, K.

      1995-11-01

      Inasmuch as physical theories are formalizable, set theory provides a framework for theoretical physics. Four speculations about the relevance of set theoretical modeling for physics are presented: the role of transcendental set theory (i) in chaos theory, (ii) for paradoxical decompositions of solid three-dimensional objects, (iii) in the theory of effective computability (Church-Turing thesis) related to the possible “solution of supertasks,” and (iv) for weak solutions. Several approaches to set theory and their advantages and disadvatages for physical applications are discussed: Canlorian “naive” (i.e., nonaxiomatic) set theory, contructivism, and operationalism. In the author's opinion, an attitude of “suspended attention” (a term borrowed from psychoanalysis) seems most promising for progress. Physical and set theoretical entities must be operationalized wherever possible. At the same time, physicists should be open to “bizarre” or “mindboggling” new formalisms, which need not be operationalizable or testable at the lime of their creation, but which may successfully lead to novel fields of phenomenology and technology.

    1. Set theory and physics

      SciTech Connect

      Svozil, K.

      1995-11-01

      Inasmuch as physical theories are formalizable, set theory provides a framework for theoretical physics. Four speculations about the relevance of set theoretical modeling for physics are presented: the role of transcendental set theory (i) in chaos theory, (ii) for paradoxical decompositions of solid three-dimensional objects, (iii) in the theory of effective computability (Church-Turing thesis) related to the possible {open_quotes}solution of supertasks,{close_quotes} and (iv) for weak solutions. Several approaches to set theory and their advantages and disadvantages for physical applications are discussed: Cantorian {open_quotes}naive{close_quotes} (i.e., nonaxiomatic) set theory, contructivism, and operationalism. In the author`s opinion, an attitude, of {open_quotes}suspended attention{close_quotes} (a term borrowed from psychoanalysis) seems most promising for progress. Physical and set theoretical entities must be operationalized wherever possible. At the same time, physicists should be open to {open_quotes}bizarre{close_quotes} or {open_quotes}mindboggling{close_quotes} new formalisms, which need not be operationalizable or testable at the time of their creation, but which may successfully lead to novel fields of phenomenology and technology.

    2. theories of class

      NASA Astrophysics Data System (ADS)

      Gaiotto, Davide; Razamat, Shlomo S.

      2015-07-01

      We construct classes of superconformal theories elements of which are labeled by punctured Riemann surfaces. Degenerations of the surfaces correspond, in some cases, to weak coupling limits. Different classes are labeled by two integers ( N, k). The k = 1 case coincides with A N - 1 theories of class and simple examples of theories with k > 1 are orbifolds of some of the A N - 1 class theories. For the space of theories to be complete in an appropriate sense we find it necessary to conjecture existence of new strongly coupled SCFTs. These SCFTs when coupled to additional matter can be related by dualities to gauge theories. We discuss in detail the A 1 case with k = 2 using the supersymmetric index as our analysis tool. The index of theories in classes with k > 1 can be constructed using eigenfunctions of elliptic quantum mechanical models generalizing the Ruijsenaars-Schneider integrable model. When the elliptic curve of the model degenerates these eigenfunctions become polynomials with coefficients being algebraic expressions in fugacities, generalizing the Macdonald polynomials with rational coefficients appearing when k = 1.

    3. Leadership Theories--Managing Practices, Challenges, Suggestions

      ERIC Educational Resources Information Center

      Hawkins, Cheryl

      2009-01-01

      A shortage of community college executives due to the number of retirements occurring among current leaders is predicted. An examination of three leadership theories--servant-leadership, business leadership and transformational leadership--suggests techniques for potential community college leaders. Servant-leaders focus on the needs of their…

    4. Transition state theory for enzyme kinetics.

      PubMed

      Truhlar, Donald G

      2015-09-15

      This article is an essay that discusses the concepts underlying the application of modern transition state theory to reactions in enzymes. Issues covered include the potential of mean force, the quantization of vibrations, the free energy of activation, and transmission coefficients to account for nonequilibrium effect, recrossing, and tunneling. PMID:26008760

    5. A Theory of Intellectual Development: Part 1.

      ERIC Educational Resources Information Center

      Confrey, Jere

      1994-01-01

      Part 1 of a three-part article analyzing radical constructivism (as one interpretation of Piaget) and the socio-cultural perspective (as one interpretation of Vygotsky), including major principles, primary contributions to mathematics education, and potential limitations. Introduces an integration of the two theories through a feminist…

    6. A Stress-Diathesis Theory of Suicide.

      ERIC Educational Resources Information Center

      Rubinstein, Donald H.

      1986-01-01

      Argues that the sociobiological argument (i.e., that suicide is associated with reduced reproductive potential) seems to have little explanatory value and to misrepresent the variability in cross-cultural patterning of suicidal behavior. Proposes a biocultural theory of suicide which addresses both the specific situational stressors and the…

    7. Montessori and Gardner's Theory of Multiple Intelligences.

      ERIC Educational Resources Information Center

      Vardin, Patricia A.

      2003-01-01

      Reviews Gardner's theory of multiple intelligences. Shows how Maria Montessori and Howard Gardner drew similar conclusions regarding human capacity and potential. Examines how Gardner's eight intelligences and underlying core operations lie at the heart of the Montessori exercises and activities. (KB)

    8. Quaternionic quantum field theory

      SciTech Connect

      Adler, S.L.

      1985-08-19

      We show that a quaternionic quantum field theory can be formulated when the numbers of bosonic and fermionic degrees of freedom are equal and the fermions, as well as the bosons, obey a second-order wave equation. The theory is initially defined in terms of a quaternion-imaginary Lagrangian using the Feynman sum over histories. A Schroedinger equation can be derived from the functional integral, which identifies the quaternion-imaginary quantum Hamiltonian. Conversely, the transformation theory based on this Hamiltonian can be used to rederive the functional-integral formulation.

    9. Splines and control theory

      NASA Technical Reports Server (NTRS)

      Zhang, Zhimin; Tomlinson, John; Martin, Clyde

      1994-01-01

      In this work, the relationship between splines and the control theory has been analyzed. We show that spline functions can be constructed naturally from the control theory. By establishing a framework based on control theory, we provide a simple and systematic way to construct splines. We have constructed the traditional spline functions including the polynomial splines and the classical exponential spline. We have also discovered some new spline functions such as trigonometric splines and the combination of polynomial, exponential and trigonometric splines. The method proposed in this paper is easy to implement. Some numerical experiments are performed to investigate properties of different spline approximations.

    10. Whiteheadian process and quantum theory

      SciTech Connect

      Stapp, H.

      1998-08-01

      There are deep similarities between Whitehead's idea of the process by which nature unfolds and the ideas of quantum theory. Whitehead says that the world is made of ''actual occasions'', each of which arises from potentialities created by prior actual occasions. These actual occasions are happenings modeled on experiential events, each of which comes into being and then perishes, only to be replaced by a successor. It is these experience-like happenings that are the basic realities of nature, according to Whitehead, not the persisting physical particles that Newtonian physics took be the basic entities. Similarly, Heisenberg says that what is really happening in a quantum process is the emergence of an actual from potentialities created by prior actualities. In the orthodox Copenhagen interpretation of quantum theory the actual things to which the theory refer are increments in ''our knowledge''. These increments are experiential events. The particles of classical physics lose their fundamental status: they dissolve into diffuse clouds of possibilities. At each stage of the unfolding of nature the complete cloud of possibilities acts like the potentiality for the occurrence of a next increment in knowledge, whose occurrence can radically change the cloud of possibilities/potentialities for the still-later increments in knowledge. The fundamental difference between these ideas about nature and the classical ideas that reigned from the time of Newton until this century concerns the status of the experiential aspects of nature. These are things such as thoughts, ideas, feelings, and sensations. They are distinguished from the physical aspects of nature, which are described in terms of quantities explicitly located in tiny regions of space and time. According to the ideas of classical physics the physical world is made up exclusively of things of this latter type, and the unfolding of the physical world is determined by causal connections involving only these things

    11. Metric quantum field theory: A preliminary look

      SciTech Connect

      Watson, W.N.

      1988-01-01

      Spacetime coordinates are involved in uncertainty relations; spacetime itself appears to exhibit curvature. Could the continua associated with field variables exhibit curvature This question, as well as the ideas that (a) difficulties with quantum theories of gravitation may be due to their formulation in an incorrect analogy with other quantum field theories, (b) spacetime variables should not be any more basic than others for describing physical phenomena, and (c) if field continua do not exhibit curvature, the reasons would be of interest, motivated the formulation of a theory of variable curvature and torsion in the electromagnetic four-potential's reciprocal space. Curvature and torsion equation completely analogous to those for a gauge theory of gravitation (the Einstein-Cartan-Sciama-Kibble theory) are assumed for this continuum. The interaction-Hamiltonian density of this theory, to a first approximation, implies that in addition to the Maxwell-Dirac field interaction of ordinary quantum electrodynamics, there should also be an interaction between Dirac-field vector and pseudovector currents unmediated by photons, as well as other interactions involving two or three Dirac-field currents interacting with the Maxwell field at single spacetime events. Calculations expressing Bhabha-scattering cross sections for incident beams with parallel spins differ from those of unmodified quantum electrodynamics by terms of first order in the gravitational constant of the theory, but the corresponding cross section for unpolarized incident beams differs from that of the unmodified theory only by terms of higher order in that constant. Undesirable features of the present theory include its nonrenormalizability, the obscurity of the meaning of its inverse field operator, and its being based on electrodynamics rather than electroweak dynamics.

    12. Theories of galaxy formation

      SciTech Connect

      Jones, B.J.T.

      1980-01-01

      The current status of some theories of galaxy formation that are consistent with the hot big bang origin of the universe is reviewed. In the cosmic turbulence theory, an attempt is made to explain not only the characteristic masses and angular momenta of galaxies, but to describe in detail the spectrum of galaxy clustering problems with regard to the observed abundances of the light elements, a Kolmogorov spectrum of turbulence and the fireball are discussed. Attention is given to a primordial chaotic magnetic field, the comparison between baryon-symmetric cosmologies, the origin of galactic spin and theories starting from isothermal perturbations. Also considered are the dilemma of the initial conditions with respect to the era after 10 to the -4th s, and the pancake theory, in which the planar structures that arise provide a natural explanation for filamentary structures.

    13. Electromagnetic scattering theory

      NASA Technical Reports Server (NTRS)

      Bird, J. F.; Farrell, R. A.

      1986-01-01

      Electromagnetic scattering theory is discussed with emphasis on the general stochastic variational principle (SVP) and its applications. The stochastic version of the Schwinger-type variational principle is presented, and explicit expressions for its integrals are considered. Results are summarized for scalar wave scattering from a classic rough-surface model and for vector wave scattering from a random dielectric-body model. Also considered are the selection of trial functions and the variational improvement of the Kirchhoff short-wave approximation appropriate to large size-parameters. Other applications of vector field theory discussed include a general vision theory and the analysis of hydromagnetism induced by ocean motion across the geomagnetic field. Levitational force-torque in the magnetic suspension of the disturbance compensation system (DISCOS), now deployed in NOVA satellites, is also analyzed using the developed theory.

    14. Wormholes in string theory

      SciTech Connect

      Lyons, A. ); Hawking, S.W. )

      1991-12-15

      We discuss the wormhole effective interactions in string theory, thought of as a sum over two-dimensional field theories on different world sheets. The effective interactions are calculated in the dilute wormhole approximation,'' initially by considering the Green's functions on higher-genus Riemann surfaces, and then by calculating the effect of a complete basis of wave functions on scattering amplitudes for a surface with a boundary. The sum over wormholes is equivalent to having a world sheet of trivial topology and summing over different space-time and matter-field backgrounds. To leading order these consist of the massless fluctuations, since the tachyon cancels out when a sum is done over different spin structures going through the wormhole. In this way we recover quantized general relativity as an effective theory, from a sum over field theories on higher-genus Riemann surfaces.

    15. Why We "Knead" Theory

      ERIC Educational Resources Information Center

      Gunter, Helen M.

      2013-01-01

      This article reports on a seminar by the Critical Educational Policy and Leadership Research Interest Group in June 2012. The article reports on the papers and our engagement with the need to use theory to develop descriptions and understandings.

    16. Little M-theory

      NASA Astrophysics Data System (ADS)

      Cheng, Hsin-Chia; Thaler, Jesse; Wang, Lian-Tao

      2006-09-01

      Using the language of theory space, i.e. moose models, we develop a unified framework for studying composite Higgs models at the LHC. This framework — denoted little M-theory — is conveniently described by a theoretically consistent three-site moose diagram which implements minimal flavor and isospin violation. By taking different limits of the couplings, one can interpolate between simple group-like and minimal moose-like models with and without T-parity. In this way, little M-theory reveals a large model space for composite Higgs theories. We argue that this framework is suitable as a starting point for a comprehensive study of composite Higgs scenarios. The rich collider phenomenology of this framework is briefly discussed.

    17. Lectures on Dispersion Theory

      DOE R&D Accomplishments Database

      Salam, A.

      1956-04-01

      Lectures with mathematical analysis are given on Dispersion Theory and Causality and Dispersion Relations for Pion-nucleon Scattering. The appendix includes the S-matrix in terms of Heisenberg Operators. (F. S.)

    18. Combining Theory With Practice

      ERIC Educational Resources Information Center

      Houa, Souen

      1975-01-01

      Using specific examples, the author discusses how the Chinese educators link theory with practice in order to associate education with the three great revolutionary motive forces--the class struggle, the drive towards productivity, and scientific experimentation. (Author/RM)

    19. Motherhood: a discrepancy theory.

      PubMed

      Adams, Mary

      2015-01-01

      Motherhood is a highly anticipated and positive event for most women. Society has constructed many ideal images of motherhood, giving women standards to live up to, and many times setting them up for disappointment. When this disappointment occurs, an emotional reaction follows, which may be fear, guilt, or shame. However, some women are able to experience this mismatch between an ideal and actual self and adapt with minimal emotional reaction. There was not a nursing theory that described this phenomenon. "Self-Discrepancy: A Theory Relating Self and Affect" (Higgins, 1987), from the psychology discipline provided concepts and definitions that could be used to derive a nursing theory. The derivation resulted in a testable mid-range theory that could have a significant impact on nursing interventions for postpartum mood disorders. PMID:26062291

    20. Leonardo's Tree Theory.

      ERIC Educational Resources Information Center

      Werner, Suzanne K.

      2003-01-01

      Describes a series of activities exploring Leonardo da Vinci's tree theory that are designed to strengthen 8th grade students' data collection and problem solving skills in physical science classes. (KHR)