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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. 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.

  3. Potential theory for directed networks.

    PubMed

    Zhang, Qian-Ming; Lü, Linyuan; Wang, Wen-Qiang; Zhu, Yu-Xiao; 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.

  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. Field Analysis and Potential Theory

    DTIC Science & Technology

    1985-06-01

    ellipsoid of revolution defined by +• -1f where a and b are constants. Aans: 2w&2 + 2b sin-l . for b > a (bT) 211& + 2yb 1 & t2 \\2nh 7b2 - for a > b . b2 126...finite values of b? 214 FIELD ANALYSIS AND POTENTIAL THEORY Ans: b2 -a2 V bp’) aVn ds d " V ds + In’ (a r r rr vanishes when V+O and (R in R) L.V-0 as R...and 3-43. are imposed upon V, viz that VO and (R in R) .-0 as R-, it follows that V may be expressed either aso b,2 -a2 LV b2 -a 2 £;s 1 dS O-a ds or

  6. 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.

  7. BCS theory with the external pair potential

    NASA Astrophysics Data System (ADS)

    Grigorishin, Konstantin V.

    2017-09-01

    We consider a hypothetical substance, where interaction between (within) structural elements of condensed matter (molecules, nanoparticles, clusters, layers, wires etc.) depends on state of Cooper pairs: an additional work must be made against this interaction to break a pair. Such a system can be described by BCS Hamiltonian with the external pair potential term. In this model the potential essentially renormalizes the order parameter: if the pairing lowers energy of the structure the energy gap is slightly enlarged at zero temperature and asymptotically tends to zero as temperature rises. Thus the critical temperature of such a superconductor is equal to infinity formally. For this case the effective Ginzburg-Landau theory is formulated, where the coherence length decreases as temperature rises, the GL parameter and the second critical field are increasing functions of temperature unlike the standard theory. If the pairing enlarges energy of the structure then suppression of superconductivity and the first order phase transition occur.

  8. Multiple scattering theory for space filling potentials

    SciTech Connect

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

    1990-01-01

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

  9. The effective potential in nonconformal gauge theories

    NASA Astrophysics Data System (ADS)

    Brandt, F. T.; Chishtie, F. A.; McKeon, D. G. C.

    2017-01-01

    By using the renormalization group (RG) equation it has proved possible to sum logarithmic corrections to quantities that arise due to quantum effects in field theories. In particular, the effective potential V in the Standard Model in the limit that there are no massive parameters in the classical action (the “conformal limit”) has been subject to this analysis, as has the effective potential in a scalar theory with a quartic self-coupling and in massless scalar electrodynamics. Having multiple coupling constants and/or mass parameters in the initial action complicates this analysis, as then several mass scales arise. We show how to address this problem by considering the effective potential in a Yukawa model when the scalar field has a tree-level mass term. In addition to summing logarithmic corrections by using the RG equation, we also consider the consequences of the condition V‧(v) = 0 where v is the vacuum expectation value of the scalar. If V is expanded in powers of logarithms that arise, then it proves possible to show that either v is zero or that V is independent of the scalar. (That is, either there is no spontaneous symmetry breaking or the vacuum expectation value is not determined by minimizing V as V is “flat”.)

  10. 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.

  11. 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.

  12. Theory of ionization potentials of nonmetallic solids

    NASA Astrophysics Data System (ADS)

    Kumagai, Yu; Butler, Keith T.; Walsh, Aron; Oba, Fumiyasu

    2017-03-01

    Since the ionization potential (IP) is one of the fundamental quantities in a solid, ruling the physical and chemical properties and electronic device performances, many researchers have quantified the IPs using first-principles calculations of slab models recently. However, the breakdown into bulk and surface contributions has remained a contentious issue. In this study, we discuss how to decompose the IP into the bulk and surface contributions by using the macroscopic average technique. Although this procedure quantifies well-defined macroscopic dipoles and corroborates with the continuous model, it is not consistent with the physical intuition. This is because the strong charge fluctuation inside solids significantly contributes to the macroscopic dipole potential. We also discuss the possibility of an alternative splitting procedure that can be consistent with the physical intuition, and conclude that it is possible only when both bulk and surface charge density is well decomposed into a superposition of spherical charges. In the latter part, we evaluate the IPs of typical semiconductors and insulators such as Si, diamond, GaAs, GaN, ZnO, and MgO, using atomic-charge and molecular-charge approximations, in which the charge density of a solid is described as a superposition of charge density of the constituent atoms and molecules, respectively. We find that the atomic-charge approximation also known as the model-solid theory can successfully reproduce the IPs of covalent materials, but works poorly for ionic materials. On the other hand, the molecular-charge approximation, which partly takes into account the charge transfer from cations to anions, shows better predictive performance overall.

  13. 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.

  14. Use of Holland's Vocational Theory with Potential High School Dropouts

    ERIC Educational Resources Information Center

    Cunningham, Claude H.; And Others

    1977-01-01

    The construct validity for potential high school dropouts (N=252) of Holland's theory of vocational choice as measured by the Vocational Preference Inventory (VPI) was studied. Results indicate Holland's theory is appropriate for potential high school dropouts and by implication, for other high school students. (Author)

  15. General Potential Theory of Arbitrary Wing Section

    NASA Technical Reports Server (NTRS)

    Theodorsen, T; Garrick, I E

    1934-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Pribram-Jones, Aurora

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

  17. Kramers' theory for diffusion on a periodic potential.

    PubMed

    Ianconescu, Reuven; Pollak, Eli

    2016-12-22

    Kramers' turnover theory, based on the dynamics of the collective unstable normal mode (also known as PGH theory), is extended to the motion of a particle on a periodic potential interacting bilinearly with a dissipative harmonic bath. This is achieved by considering the small parameter of the problem to be the deviation of the collective bath mode from its value along the reaction coordinate, defined by the unstable normal mode. With this change, the effective potential along the unstable normal mode remains periodic, albeit with a renormalized mass, or equivalently a renormalized lattice length. Using second order classical perturbation theory, this not only enables the derivation of the hopping rates and the diffusion coefficient, but also the derivation of finite barrier corrections to the theory. The analytical results are tested against numerical simulation data for a simple cosine potential, ohmic friction, and different reduced barrier heights.

  18. 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.

  19. Effective potential kinetic theory for strongly coupled plasmas

    NASA Astrophysics Data System (ADS)

    Baalrud, Scott D.; Daligault, Jérôme

    2016-11-01

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

  20. Dual potentials in non-Abelian gauge theories

    NASA Astrophysics Data System (ADS)

    Caticha, Ariel

    1988-04-01

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

  1. Applications of potential theory computations to transonic aeroelasticity

    NASA Technical Reports Server (NTRS)

    Edwards, J. W.

    1986-01-01

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

  2. A defence of the potential future of value theory

    PubMed Central

    Marquis, D

    2002-01-01

    In this issue of the journal Mark Brown has offered a new argument against my potential future of value theory. I argue that even though the premises of this new argument are far more defensible than the premises of his old argument, the new argument does not show that the potential future of value theory of the wrongness of killing is false. If the considerations to which Brown appeals are used, not to show that the potential future of value theory is false, but to show that abortion is morally permissible, they are also unsuccessful. I also argue that Brown's clarified self-represented future of value account and Simon Parsons's account of the wrongness of killing are both subject to major difficulties. Finally, I show, in an appendix, that Brown's assertion that my discussion of his views suffers from major logical errors is false. PMID:12042410

  3. Subsonic potential aerodynamics for complex configurations - A general theory

    NASA Technical Reports Server (NTRS)

    Morino, L.; Kuo, C.-C.

    1974-01-01

    A general theory of subsonic 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 velocity potential is obtained for both supersonic and subsonic flow. Under the small perturbation assumption, the potential at any point in the field depends only upon the values of the potential and its normal derivative on the surface of the body. On the surface of the body, this representation reduces to an integro-differential equation relating the potential and its normal derivative (which is known from the boundary conditions) on the surface. The theory is applied to finite-thickness wings in subsonic steady and oscillatory flows.

  4. Perturbation theory calculations of model pair potential systems

    SciTech Connect

    Gong, Jianwu

    2016-01-01

    Helmholtz free energy is one of the most important thermodynamic properties for condensed matter systems. It is closely related to other thermodynamic properties such as chemical potential and compressibility. It is also the starting point for studies of interfacial properties and phase coexistence if free energies of different phases can be obtained. In this thesis, we will use an approach based on the Weeks-Chandler-Anderson (WCA) perturbation theory to calculate the free energy of both solid and liquid phases of Lennard-Jones pair potential systems and the free energy of liquid states of Yukawa pair potentials. Our results indicate that the perturbation theory provides an accurate approach to the free energy calculations of liquid and solid phases based upon comparisons with results from molecular dynamics (MD) and Monte Carlo (MC) simulations.

  5. Fast Galerkin BEM for 3D Potential Theory

    SciTech Connect

    Nintcheu Fata, Sylvain

    2008-01-01

    This paper is concerned with the development of a fast spectral method for solving direct and indirect boundary integral equations in 3D-potential theory. Based on a Galerkin approximation and the Fast Fourier Transform, the proposed method is a generalization of the precorrected-FFT technique to handle not only single-layer potentials but also double-layer potentials and higher-order basis functions. Numerical examples utilizing piecewise linear shape functions are presented to illustrate the performance of the method.

  6. Effective Potential Theory for Transport Coefficients across Coupling Regimes

    NASA Astrophysics Data System (ADS)

    Baalrud, Scott D.

    2013-10-01

    Plasmas in several modern experiments, including dense, ultracold and dusty plasmas, can reach strong coupling where the Coulomb potential energy of interacting particles exceeds their average kinetic energy. Understanding how the many-body physics of correlations affects plasma transport properties in this regime is interesting both from a basic physics standpoint and as a practical matter. Transport coefficients are essential input required for accurate hydrodynamic modeling of these systems, which can include weakly coupled and strongly coupled components simultaneously. We discuss a physically motivated extension of plasma transport theory that is computationally efficient and versatile enough that it can be applied to essentially any transport property. Like conventional plasma theories, ours is based on a binary collision picture, but where particles interact via an effective potential that accounts for average affects of the intervening medium. This includes both correlations and screening. Hypernetted chain (HNC) theory, which is a well-established approximation for the pair correlation function, is used to derive the effective potential. The theory is shown to compare well with ion velocity relaxation in an ultracold plasma experiment, as well as classical molecular dynamics simulations of temperature relaxation in electron-ion plasmas, and diffusion in both one-component plasmas and ionic mixtures. This research was conducted in collaboration with Jerome Daligault and was supported by a Richard P. Feynman Postdoctoral Fellowship and the LDRD program at Los Alamos National Laboratory.

  7. Algebraic perturbation theory for dense liquids with discrete potentials.

    PubMed

    Adib, Artur B

    2007-06-01

    A simple theory for the leading-order correction g{1}(r) to the structure of a hard-sphere liquid with discrete (e.g., square-well) potential perturbations is proposed. The theory makes use of a general approximation that effectively eliminates four-particle correlations from g{1}(r) with good accuracy at high densities. For the particular case of discrete perturbations, the remaining three-particle correlations can be modeled with a simple volume-exclusion argument, resulting in an algebraic and surprisingly accurate expression for g{1}(r). The structure of a discrete "core-softened" model for liquids with anomalous thermodynamic properties is reproduced as an application.

  8. Time-dependent potential-functional embedding theory.

    PubMed

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

    2014-03-28

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

  9. 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.

  10. 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.

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

    PubMed

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

    2016-03-01

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

  12. The Potential and Flux Landscape Theory of Ecology

    PubMed Central

    Zhang, Kun; Wang, Erkang; Wang, Jin

    2014-01-01

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

  13. Full-potential multiple-scattering theory without structure constants

    NASA Astrophysics Data System (ADS)

    Nesbet, R. K.

    1992-10-01

    A form of full-potential multiple-scattering theory for electrons in solids or molecules has recently been proposed in which the structure constants characteristic of standard theory (Korringa-Kohn-Rostoker) do not occur. This formalism was derived from the Lippmann-Schwinger integral equation and has been called the Green-function cellular method. It is shown here that this formalism is a restatement of the tail-cancellation condition of Andersen, applied originally in the context of his muffin-tin-orbital construction, using a local spherical approximation to the potential function in the Schrödinger equation. This was generalized to the atomic-cell orbital (ACO) construction for the full-potential problem by the present author. The equations of this method are derived here directly from the ACO tail-cancellation condition for boundary matching on the surface of each cell in a set of space-filling atomic cells, making no use of the free-particle or Helmholtz Green function. It is also shown here that these equations correspond to a restricted variation of trial functions on the surfaces of atomic cells in the context of the variational cellular method of Leite and collaborators, derived from the variational principle of Schlosser and Marcus.

  14. The potential and flux landscape theory of ecology.

    PubMed

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

    2014-01-01

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

  15. On exact tachyon potential in open string field theory

    NASA Astrophysics Data System (ADS)

    Gerasimov, Anton A.; Shatashvili, Samson L.

    2000-10-01

    In these notes we revisit the tachyon lagrangian in the open string field theory using background independent approach of Witten from 1992. We claim that the tree level lagrangian (up to second order in derivatives and modulo some class of field redefinitions) is given by L = e-T(∂T)2+(1+T)e-T. Upon obvious change of variables this leads to the potential energy -phi2log phi2/e with canonical kinetic term. This lagrangian may be also obtained from the effective tachyon lagrangian of the p-adic strings in the limit p→1. Applications to the problem of tachyon condensation are discussed.

  16. Effective potential theory for diffusion in binary ionic mixtures.

    PubMed

    Shaffer, Nathaniel R; Baalrud, Scott D; Daligault, Jérôme

    2017-01-01

    Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the effective potential theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees with molecular dynamics from weak coupling well into the strong-coupling regime, which is a similar range of coupling strengths as previously observed in comparisons with the one-component plasma. Within this range, typical relative errors of approximately 20% and worst-case relative errors of approximately 40% are observed. We also examine the Darken model, which approximates the interdiffusion coefficients based on the self-diffusion coefficients.

  17. Effective potential theory for diffusion in binary ionic mixtures

    NASA Astrophysics Data System (ADS)

    Shaffer, Nathaniel R.; Baalrud, Scott D.; Daligault, Jérôme

    2017-01-01

    Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the effective potential theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees with molecular dynamics from weak coupling well into the strong-coupling regime, which is a similar range of coupling strengths as previously observed in comparisons with the one-component plasma. Within this range, typical relative errors of approximately 20% and worst-case relative errors of approximately 40% are observed. We also examine the Darken model, which approximates the interdiffusion coefficients based on the self-diffusion coefficients.

  18. 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

  19. The potential and flux landscape theory of evolution.

    PubMed

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

    2012-08-14

    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

  20. Potential performance theory (PPT): a general theory of task performance applied to morality.

    PubMed

    Trafimow, David; Rice, Stephen

    2008-04-01

    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 performance called potential performance theory (PPT) that distinguishes between observed scores and true scores that are corrected for inconsistency (i.e., potential scores). In addition, they argue that any kind of improvement to task performance, whatever it may be, works by influencing either task strategies, which comprise all nonrandom components that are relevant to the task, or the consistency with which strategies are used. In the current study, PPT is used to demonstrate how task strategies and the consistencies with which they are used impact actual performance in the domain of morality. These conclusions are extended to other domains of task performance.

  1. 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.

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

    PubMed

    Rhynas, Sarah J

    2005-04-01

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

  3. 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.

  4. 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
  5. The role of the chemical potential in the BCS theory

    NASA Astrophysics Data System (ADS)

    Anghel, Dragoş-Victor; Nemnes, George Alexandru

    2016-12-01

    We study the effect of the chemical potential on the results of the BCS theory of superconductivity. We assume that the pairing interaction is manifested between electrons of single-particle energies in an interval [ μ - ħωc , μ + ħωc ] , where μ and ωc are parameters of the model- μ need not be equal to the chemical potential of the system, denoted here by μR. The BCS results are recovered if μ =μR. If μ ≠μR the physical properties change significantly: the energy gap Δ is smaller than the BCS gap, a population imbalance appears, and the superconductor-normal metal phase transition is of the first order. The quasiparticle imbalance is an equilibrium property that appears due to the asymmetry with respect to μR of the single-particle energy interval in which the pairing potential is manifested. For μR - μ taking values in some ranges, the equation for Δ may have more than one solution at the same temperature, forming branches of solutions when Δ is plotted vs. μR - μ at fixed T. The solution with the highest energy gap, which corresponds to the BCS solution when μ =μR, ceases to exist if | μ -μR | ≥ 2Δ0 (Δ0 is the BCS gap at zero temperature). Therefore the superconductivity is conditioned by the existence of the pairing interaction and also by the value of μR - μ.

  6. Asymptotic Near Nucleus Structure of the Electron-Interaction Potential in Local Effective Potential Theories

    NASA Astrophysics Data System (ADS)

    Sahni, Viraht; Qian, Zhixin

    2007-03-01

    In previous work, it has been shown that for spherically symmetric or sphericalized systems, the asymptotic near nucleus structure of the electron-interaction potential is vee(r) = vee(0) + βr + γr^2. In this paper we prove via time-independent Quantal Density Functional Theory[1](Q-DFT): (i) correlations due to the Pauli exclusion principle and Coulomb repulsion do not contribute to the linear structure;(ii) these Pauli and Coulomb correlations contribute quadratically; (iii) the linear structure is solely due to Correlation-Kinetic effects, the coefficient β being determined analytically. By application of adiabatic coupling constant perturbation theory via QDFT we further prove: (iv) the Kohn-Sham (KS-DFT) `exchange' potential vx(r) approaches the nucleus linearly, this structure being due solely to lowest- order Correlation-Kinetic effects: (v) the KS-DFT `correlation' potential vc(r) also approaches the nucleus linearly, being solely due to higher-order Correlation-Kinetic contributions. The above conclusions are equally valid for system of arbitrary symmetry, provided spherical averages of the properties are employed. 1 Quantal Density Functional Theory, V. Sahni (Springer-Verlag 2004)

  7. Einstein-Maxwell-dilaton theories with a Liouville potential

    SciTech Connect

    Charmousis, Christos; Gouteraux, Blaise; Soda, Jiro

    2009-07-15

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

  8. Effective Potential Theory for Diffusion in Binary Ionic Mixtures

    NASA Astrophysics Data System (ADS)

    Shaffer, Nathaniel R.; Baalrud, Scott D.; Daligault, Jerome

    2016-10-01

    We present theoretical predictions of diffusion coefficients for classical binary ionic mixtures spanning weak to strong coupling. Strongly coupled, classical ionic mixtures are realized in non-neutral plasmas, and they serve as a useful reference system for ultracold plasmas and warm dense matter. We model many-body correlation effects on transport by treating binary interactions via the potential of mean force and by treating the Coulomb hole around each ion with an effective exclusion radius. This approach is known to agree closely with molecular dynamics results for the transport properties of single-component plasmas - including warm dense matter - up to the onset of liquid-like correlations, and we find a comparable range of agreement for the interdiffusion coefficient of binary ionic mixtures. We also present the self-diffusion coefficients of the two ion species in a mixture, in light of recent measurements in ultracold neutral plasmas. An outlook for applying the theory to electron-ion transport in the strong coupling regime is also considered. The authors gratefully acknowledge support from NSF Grant PHY-1453736.

  9. Mode Decomposition of a Supersonic Jet Using Momentum Potential Theory

    NASA Astrophysics Data System (ADS)

    Sasidharan Nair, Unnikrishnan; Gaitonde, Datta

    2015-11-01

    We adopt Doak's momentum potential theory to investigate the acoustic, thermal and hydrodynamic modes in a Mach 1.3 cold jet. A statistically stationary LES of the jet is subjected to Helmholtz decomposition to yield the solenoidal and irrotational components of the momentum density. The irrotational component is further decomposed into acoustic and thermal modes. The data confirms the quantitative radial decay rates of the hydrodynamic and acoustic fields as well as the experimentally observed universal spectrum specific to the downstream and sideline directions. The irrotational field in the core exhibits an axially coherent jittering wave-packet with an internal frequency of St 0.4, yielding the highly directional downstream radiation at St 0.2. The intrusion of rolled up vortices from the expanding shear layer into the core induces a coherent perturbation zone in the irrotational component, which persists and propagates into the nearfield resulting in intermittent noise events. The interaction of the fluctuating solenoidal field with the fluctuating Lamb vector in the core of the jet is found to be the most prominent source, while its interaction with the fluctuating entropy gradient is found to be a sink in this cold jet.

  10. 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.

  11. 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.

  12. 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.

  13. Infinitesimal generators and quasi-units in potential theory

    PubMed Central

    Arsove, Maynard; Leutwiler, Heinz

    1975-01-01

    The underlying structure is taken as a strongly superharmonic cone [unk], defined as a partially ordered abelian semigroup with identity 0 which admits a multiplication by nonnegative scalars and satisfies two fundamental axioms of a potentialtheoretic character. In terms of a fixed nonzero element e there is introduced on [unk] a one-parameter family of nonlinear operators Sλ (λ ≥ 0) closely connected with the abstract theory of quasibounded and singular elements. The semigroup {Sλ} admits an infinitesimal generator A, and the elements invariant under A, called quasi-units, generalize the Yosida quasi-units in the theory of Riesz spaces. Quasi-units in [unk] are studied, both from a potentialtheoretic and a function-alanalytic viewpoint, culminating in a spectral representation theorem for quasi-bounded elements which extends the classical Freudenthal spectral theorem of Riesz space theory. PMID:16592260

  14. 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.

  15. Potential Applications of Social Norms Theory to Academic Advising

    ERIC Educational Resources Information Center

    Demetriou, Cynthia

    2005-01-01

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

  16. Theory of spacecraft potential jump in geosynchronous plasma

    NASA Astrophysics Data System (ADS)

    Huang, Jianguo; Liu, Guoqing; Jiang, Lixiang

    2015-12-01

    For disturbed geosynchronous plasma, the onset of spacecraft charging and its evolution become more complex than quiet environment. A sudden jump of spacecraft potential can occur in specific environment conditions which can be detrimental to onboard electronics. In this paper, the potential jump for geosynchronous spacecraft charging is theoretically modeled and comprehensively characterized. Two types of potential jump in opposite directions are elucidated, and the threshold conditions for both types of jump are determined. At both thresholds, the spacecraft potentials are semisteady, but in opposite directions, with the possibility of a jump to a stable potential. The polarity of movement across the thresholds from different plasma will cause a spacecraft to experience irreversible charging histories which result in significant hysteresis. Generally, the jump to negative potential occurs with greater magnitude as compared to a potential jump in positive direction. Ion distribution has negligible influence to the threshold condition for jump to negative potential. However, ion distribution significantly affects the threshold for jump to positive potential and subsequently modifies the parametric domains of spacecraft charging.

  17. Catastrophe Theory: State of the Art and Potential Applications

    DTIC Science & Technology

    1983-08-31

    program that forms the basis of modern catastrophe theory. I refer, of course, to Apollonius of Perga (262- 200 B.C.), who wrote his famous treatise On...the staff was Apollonius of Perga . Apollonius (1952) established his mathematical fame (during the Middle Ages he was referred to by the title "The...Conies at the Museum at Alexandria ( Apollonius , 1952). In the current generation there has appeared another great geometer, Rene Thom (1972), who

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

    PubMed

    Sizonenko, V L; Kovalenko, N I

    2012-01-01

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

  19. Depletion potential in hard-sphere mixtures: theory and applications

    PubMed

    Roth; Evans; Dietrich

    2000-10-01

    We present a versatile density functional approach (DFT) for calculating the depletion potential in general fluid mixtures. For the standard situation of a single big particle immersed in a sea of small particles near a fixed object, the system is regarded as an inhomogeneous binary mixture of big and small particles in the external field of the fixed object, and the limit of vanishing density of the big species, rho(b)-->0, is taken explicitly. In this limit our approach requires only the equilibrium density profile of a one-component fluid of small particles in the field of the fixed object, and a knowledge of the density independent weight functions which characterize the mixture functional. Thus, for a big particle near a planar wall or a cylinder or another fixed big particle, the relevant density profiles are functions of a single variable, which avoids the numerical complications inherent in brute force DFT. We implement our approach for additive hard-sphere mixtures, comparing our results with computer simulations for the depletion potential of a big sphere of radius R(b) in a sea of small spheres of radius R(s) near (i) a planar hard wall, and (ii) another big sphere. In both cases our results are accurate for size ratios s=R(s)/R(b) as small as 0.1, and for packing fractions of the small spheres eta(s) as large as 0.3; these are the most extreme situations for which reliable simulation data are currently available. Our approach satisfies several consistency requirements, and the resulting depletion potentials incorporate the correct damped oscillatory decay at large separations of the big particles or of the big particle and the wall. By investigating the depletion potential for high size asymmetries we assess the regime of validity of the well-known Derjaguin approximation for hard-sphere mixtures and argue that this fails, even for very small size ratios s, for all but the smallest values of eta(s) where the depletion potential reduces to the Asakura

  20. Fast Model Generalized Pseudopotential Theory 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. Generalized Sagdeev potential theory for shock waves modeling

      NASA Astrophysics Data System (ADS)

      Akbari-Moghanjoughi, M.

      2017-05-01

      In this paper, we develop an innovative approach to study the shock wave propagation using the Sagdeev potential method. We also present an analytical solution for Korteweg de Vries Burgers (KdVB) and modified KdVB equation families with a generalized form of the nonlinearity term which agrees well with the numerical one. The novelty of the current approach is that it is based on a simple analogy of the particle in a classical potential with the variable particle energy providing one with a deeper physical insight into the problem and can easily be extended to more complex physical situations. We find that the current method well describes both monotonic and oscillatory natures of the dispersive-diffusive shock structures in different viscous fluid configurations. It is particularly important that all essential parameters of the shock structure can be deduced directly from the Sagdeev potential in small and large potential approximation regimes. Using the new method, we find that supercnoidal waves can decay into either compressive or rarefactive shock waves depending on the initial wave amplitude. Current investigation provides a general platform to study a wide range of phenomena related to nonlinear wave damping and interactions in diverse fluids including plasmas.

    3. 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.

    4. 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.

    5. Scattering theory using smeared non-Hermitian potentials

      SciTech Connect

      Znojil, Miloslav

      2009-08-15

      Local non-Hermitian potentials V(x){ne}V*(x) can, sometimes, generate stable bound states {psi}(x) at real energies. Unfortunately, the idea [based on the use of a non-Dirac ad hoc metric {theta}(x,x{sup '}){ne}{delta}(x-x{sup '}) in Hilbert space] cannot directly be transferred to scattering due to the related loss of the asymptotic observability of x[cf. H. F. Jones, Phys. Rev. D 78, 065032 (2008)]. We argue that for smeared (typically, nonlocal or momentum-dependent) potentials V{ne}V{sup {dagger}} this difficulty may be circumvented. A return to the usual (i.e., causal and unitary) quantum scattering scenario is then illustrated via an exactly solvable multiple-scattering example. In it, the anomalous loss of observability of the coordinate remains restricted to a small vicinity of the scattering centers.

    6. Absorption and Fluorescence Lineshape Theory for Polynomial Potentials.

      PubMed

      Anda, André; De Vico, Luca; Hansen, Thorsten; Abramavičius, Darius

      2016-12-13

      The modeling of vibrations in optical spectra relies heavily on the simplifications brought about by using harmonic oscillators. However, realistic molecular systems can deviate substantially from this description. We develop two methods which show that the extension to arbitrarily shaped potential energy surfaces is not only straightforward, but also efficient. These methods are applied to an electronic two-level system with potential energy surfaces of polynomial form and used to study anharmonic features such as the zero-phonon line shape and mirror-symmetry breaking between absorption and fluorescence spectra. The first method, which constructs vibrational wave functions as linear combinations of the harmonic oscillator wave functions, is shown to be extremely robust and can handle large anharmonicities. The second method uses the cumulant expansion, which is readily solved, even at high orders, thanks to an ideally suited matrix theorem.

    7. Hydrodynamic potential-modulated reflectance spectroscopy: theory and experiment.

      PubMed

      Wang, R L; Peter, L M; Qiu, F L; Fisher, A C

      2001-05-15

      This article describes the development and application of a new electrochemical methodology based on potential-modulated UV-vis reflectance spectroscopy (PMRS). The device configuration is based upon a thin-layer flow-through channel cell incorporating a platinum working electrode. Reagent solutions are pumped through the cell under well-defined hydrodynamic conditions and electrolyzed at the platinum working electrode. Measurements are presented for linear sweep and fixed dc potentials with a superimposed small amplitude sinusoidal potential perturbation. A UV-vis source is employed to irradiate the electrode region, and the resulting reflected signal is analyzed using a phase sensitive detector. Experimental studies using tris(4-bromophenyl) amine (TBPA) in acetonitrile are presented which quantify the relationship between the absorption spectrum and reflected light intensity as a function of the transport rate, electrolysis reactions, and the modulation frequency of the incident irradiation. The experimental results are analyzed using numerical simulations based on a finite difference strategy. These permit the quantitative prediction of the concentration distribution of reagents within the cell. A fast Fourier transform (FFT) routine was used to analyze the frequency response of the numerically predicted reflectance signal. Excellent agreement was observed between the numerical predictions and experimental observations.

    8. Hard sphere perturbation theory for fluids with soft-repulsive-core potentials

      NASA Astrophysics Data System (ADS)

      Ben-Amotz, Dor; Stell, George

      2004-03-01

      The thermodynamic properties of fluids with very soft repulsive-core potentials, resembling those of some liquid metals, are predicted with unprecedented accuracy using a new first-order thermodynamic perturbation theory. This theory is an extension of Mansoori-Canfield/Rasaiah-Stell (MCRS) perturbation theory, obtained by including a configuration integral correction recently identified by Mon, who evaluated it by computer simulation. In this work we derive an analytic expression for Mon's correction in terms of the radial distribution function of the soft-core fluid, g0(r), approximated using Lado's self-consistent extension of Weeks-Chandler-Andersen (WCA) theory. Comparisons with WCA and MCRS predictions show that our new extended-MCRS theory outperforms other first-order theories when applied to fluids with very soft inverse-power potentials (n⩽6), and predicts free energies that are within 0.3kT of simulation results up to the fluid freezing point.

    9. 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…

    10. 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.

    11. Low frequency changes in skin surface potentials by skin compression: experimental results and theories.

      PubMed

      Vos, W K; Bergveld, P; Marani, E

      2003-10-01

      Human living skin generates an increase in the skin potential when compressed. This was measured on eight subjects with a matrix of nine Ag/AgCl electrodes. The potential increased with the pressure until it reached a maximum. When the pressure was increased stepwise, the response showed an overshoot at each step. Human cadaver skin did not show these potential increments. Neither did pads of collagen, paper tissue soaked in a KCl solution, nor layers of cultured keratinocytes. Three theories are described that may explain the origin of the measured skin potentials. The first is based on the piezoelectric characteristics of proteins in the skin. The second theory assumes that the skin is a charged membrane which generates a streaming potential when deformed. A third theory is proposed in which deformation of absorbed charged protein layers on structures in the skin change the alignment of Donnan potentials in the surrounding tissue.

    12. 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.

    13. Stimulus dependence of local field potential spectra: experiment versus theory.

      PubMed

      Barbieri, Francesca; Mazzoni, Alberto; Logothetis, Nikos K; Panzeri, Stefano; Brunel, Nicolas

      2014-10-29

      The local field potential (LFP) captures different neural processes, including integrative synaptic dynamics that cannot be observed by measuring only the spiking activity of small populations. Therefore, investigating how LFP power is modulated by external stimuli can offer important insights into sensory neural representations. However, gaining such insight requires developing data-driven computational models that can identify and disambiguate the neural contributions to the LFP. Here, we investigated how networks of excitatory and inhibitory integrate-and-fire neurons responding to time-dependent inputs can be used to interpret sensory modulations of LFP spectra. We computed analytically from such models the LFP spectra and the information that they convey about input and used these analytical expressions to fit the model to LFPs recorded in V1 of anesthetized macaques (Macaca mulatta) during the presentation of color movies. Our expressions explain 60%-98% of the variance of the LFP spectrum shape and its dependency upon movie scenes and we achieved this with realistic values for the best-fit parameters. In particular, synaptic best-fit parameters were compatible with experimental measurements and the predictions of firing rates, based only on the fit of LFP data, correlated with the multiunit spike rate recorded from the same location. Moreover, the parameters characterizing the input to the network across different movie scenes correlated with cross-scene changes of several image features. Our findings suggest that analytical descriptions of spiking neuron networks may become a crucial tool for the interpretation of field recordings. Copyright © 2014 the authors 0270-6474/14/3414589-17$15.00/0.

    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. A note on Kahler potential of charged matter in F-theory

      NASA Astrophysics Data System (ADS)

      Kawano, Teruhiko; Tsuchiya, Yoichi; Watari, Taizan

      2012-03-01

      We study the Kahler potential of charged matter fields, whose profiles have a peak on their matter curve - on an "intersection" of 7-branes, in an F-theory compactification. It is shown that the Kahler potential is exactly given by the integral over the matter curve, but not by the integral over the whole GUT surface of 7-branes.

    16. Finding the effective Polyakov line action for SU(3) gauge theories at finite chemical potential

      NASA Astrophysics Data System (ADS)

      Greensite, Jeff; Langfeld, Kurt

      2014-07-01

      Motivated by the sign problem, we calculate the effective Polyakov line action corresponding to certain SU(3) lattice gauge theories on a 163×6 lattice via the "relative weights" method introduced in our previous papers. The calculation is carried out at β =5.6, 5.7 for the pure gauge theory and at β=5.6 for the gauge field coupled to a relatively light scalar particle. In the latter example we determine the effective theory also at finite chemical potential and show how observables relevant to phase structure can be computed in the effective theory via mean field methods. In all cases a comparison of Polyakov line correlators in the effective theory and the underlying lattice gauge theory, computed numerically at zero chemical potential, shows accurate agreement down to correlator magnitudes of order 10-5. We also derive the effective Polyakov line action corresponding to a gauge theory with heavy quarks and large chemical potential and apply mean field methods to extract observables.

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

      NASA Astrophysics Data System (ADS)

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

      2008-04-01

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

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

      NASA Technical Reports Server (NTRS)

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

      1976-01-01

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

    19. Streaming potential in porous media: 1. Theory of the zeta potential

      NASA Astrophysics Data System (ADS)

      Revil, A.; Pezard, P. A.; Glover, P. W. J.

      1999-09-01

      Electrokinetic phenomena are responsible for several electrical properties of fluid-saturated porous materials. Geophysical applications of these phenomena could include the use of streaming potentials for mapping subsurface fluid flow, the study of hydrothermal activity of geothermal areas, and in the context of earthquake prediction and volcanic activity forecasting, for example. The key parameter of electrokinetic phenomena is the ξ potential, which represents roughly the electrical potential at the mineral/water interface. We consider silica-dominated porous materials filled with a binary symmetric 1:1 electrolyte such as NaCl. When in contact with this electrolyte, the silica/water interface gets an excess of charge through chemical reactions. Starting with these chemical reactions, we derive analytical equations for the ξ potential and the specific surface conductance. These equations can be used to predict the variations of these parameters with the pore fluid salinity, temperature, and pH (within a /pH range of 6-8). The input parameters to these equations fall into two categories: (1) mineral/fluid interaction geochemistry (including mineral surface site density and surface equilibrium constants of mineral/fluid reactions), and (2) pore fluid /pH, salinity, and temperature. The ξ potential is shown to increase with increasing temperature and pH and to decrease with increasing salinity. The proposed model is in agreement with available experimental data. The application of this model to electric potentials generated in porous media by fluid flow is explored in the companion paper.

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

      PubMed

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

      2015-04-01

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

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

      NASA Technical Reports Server (NTRS)

      Batina, John T.

      2005-01-01

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

    2. Resummed thermodynamic perturbation theory for central force associating potential. Multi-patch models.

      PubMed

      Kalyuzhnyi, Y V; Docherty, H; Cummings, P T

      2011-07-07

      A resummed thermodynamic perturbation theory for associating fluids with multiply bondable central force associating potential is extended for the fluid with multiple number of multiply bondable associating sites. We consider a multi-patch hard-sphere model for associating fluids. The model is represented by the hard-sphere fluid system with several spherical attractive patches on the surface of each hard sphere. Resummation is carried out to account for blocking effects, i.e., when the bonding of a particle restricts (blocks) its ability to bond with other particles. Closed form analytical expressions for thermodynamical properties (Helmholtz free energy, pressure, internal energy, and chemical potential) of the models with arbitrary number of doubly bondable patches at all degrees of the blockage are presented. In the limiting case of total blockage, when the patches become only singly bondable, our theory reduces to Wertheim's thermodynamic perturbation theory (TPT) for polymerizing fluids. To validate the accuracy of the theory we compare to exact values, for the thermodynamical properties of the system, as determined by Monte Carlo computer simulations. In addition we compare the fraction of multiply bonded particles at different values of the density and temperature. In general, predictions of the present theory are in good agreement with values for the model calculated using Monte Carlo simulations, i.e., the accuracy of our theory in the case of the models with multiply bondable sites is similar to that of Wertheim's TPT in the case of the models with singly bondable sites.

    3. Density dependence of microscopic nucleon optical potential in first order Brueckner theory

      NASA Astrophysics Data System (ADS)

      Saliem, S. M.; Haider, W.

      2002-06-01

      In the present work we apply the lowest order Brueckner theory of infinite nuclear matter to obtain nucleon-nucleus optical potential for p-40Ca elastic scattering at 200 MeV using Urbana V14 soft core internucleon potential. We have investigated the effect of target density on the calculated nucleon-nucleus optical potential. We find that the calculated optical potentials depend quite sensitively on the density distribution of the target nucleus. The important feature is that the real part of calculated central optical potential for all densities shows a wine-bottle-bottom type behaviour at this energy. We also discuss the effect of our new radial dependent effective mass correction. Finally, we compare the prediction of our calculated nucleon optical potential using V14 with the prediction using older hard core Hamada-Johnston internucleon potential for p-40Ca elastic scattering at 200 MeV.

    4. Computer Series 41: Potential-Energy Surfaces and Transition-State Theory.

      ERIC Educational Resources Information Center

      Moss, S. J.; Coady, C. J.

      1983-01-01

      Describes computer programs involving the London-Eyring-Polany-Sato method (LEPS). The programs provide a valuable means of introducing students to potential energy surfaces and to the foundations of transition state theory. Program listings (with copies of student scripts) or programs on DOS 3.3 disc are available from authors. (JN)

    5. Computer Series 41: Potential-Energy Surfaces and Transition-State Theory.

      ERIC Educational Resources Information Center

      Moss, S. J.; Coady, C. J.

      1983-01-01

      Describes computer programs involving the London-Eyring-Polany-Sato method (LEPS). The programs provide a valuable means of introducing students to potential energy surfaces and to the foundations of transition state theory. Program listings (with copies of student scripts) or programs on DOS 3.3 disc are available from authors. (JN)

    6. 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.

    7. Superfield effective potential for the supersymmetric topologically massive gauge theory in four dimensions

      NASA Astrophysics Data System (ADS)

      Gama, F. S.; Gomes, M.; Nascimento, J. R.; Petrov, A. Yu.; da Silva, A. J.

      2015-03-01

      We explicitly calculate the one-loop Kählerian effective potential for the supersymmetric topologically massive gauge theory in four dimensions that involves two gauge superfields, the usual scalar one and the spinor one originally introduced by Siegel, coupled to a chiral scalar matter.

    8. 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.

    9. 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.

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

      PubMed

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

      2017-03-14

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

    12. Dissipative particle dynamics with an effective pair potential from integral equation theory of molecular liquids.

      PubMed

      Kobryn, Alexander E; Nikolić, Dragan; Lyubimova, Olga; Gusarov, Sergey; Kovalenko, Andriy

      2014-10-16

      We present a method of DPD simulation based on a coarse-grained effective pair potential obtained from the DRISM-KH molecular theory of solvation. The theory is first used to calculate the radial distribution functions of all-atom solute monomers in all-atom solvent and then to invert them into an effective pair potential between coarse-grained beads such that their fluid without solvent accounts for molecular specificities and solvation effects in the all-atom system. Bonded interactions are sampled in relatively short MD of the all-atom system and modeled with best multi-Gaussian fit. Replacing the heuristically defined conservative force potential in DPD, the coarse-grained effective pair potential is free from the artificial restrictions on potential range and shape and on equal volume of solute and solvent blobs inherent in standard DPD. The procedure is flexible in specifying coarse-grained mapping and enormously increases computational efficiency by eliminating solvent. The method is validated on polystyrene chains of various length in toluene at finite concentrations for room and polystyrene glass transition temperature. It yields the chain elastic properties and diffusion coefficient in good agreement with experiment and all-atom MD simulations. DPD with coarse-grained effective pair potential is capable of predicting both structural and dynamic properties of polymer solutions and soft matter with high accuracy and computational efficiency.

    13. Understanding responses to feedback: the potential and limitations of regulatory focus theory.

      PubMed

      Watling, Christopher; Driessen, Erik; van der Vleuten, Cees P M; Vanstone, Meredith; Lingard, Lorelei

      2012-06-01

      Regulatory focus theory posits the existence of two systems of self-regulation underlying human motivation: promotion focus, which is concerned with aspirations and accomplishments, and prevention focus, which is concerned with obligations and responsibilities. It has been proposed that regulatory focus theory may help to explain learners' variable responses to feedback, predicting that positive feedback is motivating under promotion focus, whereas negative feedback is motivating under prevention focus. We aimed to explore this link between regulatory focus theory and response to feedback using data collected in a naturalistic setting. In a constructivist grounded theory study, we interviewed 22 early-career academic doctors about experiences they perceived as influential in their learning. Although feedback emerged as important, responses to feedback were highly variable. To better understand how feedback becomes (or fails to become) influential, we used the theoretical framework of regulatory focus to re-examine all descriptions of experiences of receiving and responding to feedback. Feedback could be influential or non-influential, regardless of its sign (positive or negative). In circumstances in which the individual's regulatory focus was readily determined, such as in choosing a career (promotion) or preparing for a high-stakes examination (prevention), the apparent influence of feedback was consistent with the prediction of regulatory focus theory. However, we encountered many challenges in applying regulatory focus theory to real feedback scenarios, including the frequent presence of a mixed regulatory focus, the potential for regulatory focus to change over time, and the competing influences of other factors, such as the perceived credibility of the source or content of the feedback. Regulatory focus theory offers a useful, if limited, construct for exploring learners' responses to feedback in the clinical setting. The insights and predictions it offers

    14. Sign of V6 term in internal rotation potential of acetaldehyde. Theory and experiment in harmony

      NASA Astrophysics Data System (ADS)

      Goodman, Lionel; Leszczynski, Jerzy; Kundu, Tapanendu

      1994-01-01

      The V6 term, regulating the shape of the internal rotation potential for a single rotor, has been predicted by ab initio theory for acetaldehyde. The internal rotation potential constants were computed by single point fourth order Møller-Plesset (MP4) 6-311G(3df,2p) level theory for three models differing in molecular flexing motions using MP2 optimized molecular geometries. The negative sign of V6, established by microwave and infrared experiments, is predicted only by the fully relaxed model which includes out-of-plane wagging of the aldehyde hydrogen. This requires strong coupling of methyl torsional motion to the hydrogen wag. The predicted magnitude of V6 differs by only 4 cm-1 from the experimentally established value.

    15. 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.

    16. Intrinsic carrier mobility of Dirac cones: the limitations of deformation potential theory.

      PubMed

      Li, Zhenzhu; Wang, Jinying; Liu, Zhirong

      2014-10-14

      An analytic formula for the intrinsic carrier mobility of Dirac cones under acoustic phonon scattering conditions was obtained for 2D systems such as graphene and graphyne. The influences of both the transverse acoustic (TA) and longitudinal acoustic phonon modes and that of the anisotropy were considered. Some extraordinary characteristics unlike those predicted by the deformation potential theory were revealed: the mobility at the neutrality point is proportional to 1/T(3), where T is the temperature; also, carrier scattering by the TA phonons dominates the mobility of graphene, which explains the overestimation of the measured deformation potential of graphene in previous experiments. The theory was combined with first-principles calculations to determine the mobility of graphene and five graphynes with Dirac cones. It was predicted that most graphynes will have much higher mobility than graphene because of the suppression of the scattering by the TA phonons.

    17. 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

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

      PubMed

      Tamagawa, Hirohisa; Funatani, Makoto; Ikeda, Kota

      2016-01-26

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

    19. Subleading Spin-Orbit Correction to the Newtonian Potential in Effective Field Theory Formalism

      NASA Astrophysics Data System (ADS)

      Perrodin, Delphine L.

      We study the gravitational dynamics in the early inspiral phase of coalescing compact binaries using Non-Relativistic General Relativity (NRGR) - an effective field theory formalism based on the post-Newtonian expansion, but which provides a consistent lagrangian framework and a systematic way in which to study binary dynamics and gravitational wave emission. We calculate in this framework the spin-orbit correction to the newtonian potential at 2.5 PN.

    20. 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.

    1. 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

    2. A Fast Spectral Galerkin Method for Hypersingular Boundary Integral Equations in Potential Theory

      SciTech Connect

      Nintcheu Fata, Sylvain; Gray, Leonard J

      2009-01-01

      This research is focused on the development of a fast spectral method to accelerate the solution of three-dimensional hypersingular boundary integral equations of potential theory. Based on a Galerkin approximation, the Fast Fourier Transform and local interpolation operators, the proposed method is a generalization of the Precorrected-FFT technique to deal with double-layer potential kernels, hypersingular kernels and higher-order basis functions. Numerical examples utilizing piecewise linear shape functions are included to illustrate the performance of the method.

    3. Overlap Dirac operator at nonzero chemical potential and random matrix theory.

      PubMed

      Bloch, Jacques; Wettig, Tilo

      2006-07-07

      We show how to introduce a quark chemical potential in the overlap Dirac operator. The resulting operator satisfies a Ginsparg-Wilson relation and has exact zero modes. It is no longer gamma5 Hermitian, but its nonreal eigenvalues still occur in pairs. We compute the spectral density of the operator on the lattice and show that, for small eigenvalues, the data agree with analytical predictions of non-Hermitian chiral random matrix theory for both trivial and nontrivial topology. We also explain an observed change in the number of zero modes as a function of chemical potential.

    4. Overlap Dirac Operator at Nonzero Chemical Potential and Random Matrix Theory

      SciTech Connect

      Bloch, Jacques; Wettig, Tilo

      2006-07-07

      We show how to introduce a quark chemical potential in the overlap Dirac operator. The resulting operator satisfies a Ginsparg-Wilson relation and has exact zero modes. It is no longer {gamma}{sub 5} Hermitian, but its nonreal eigenvalues still occur in pairs. We compute the spectral density of the operator on the lattice and show that, for small eigenvalues, the data agree with analytical predictions of non-Hermitian chiral random matrix theory for both trivial and nontrivial topology. We also explain an observed change in the number of zero modes as a function of chemical potential.

    5. 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.

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

      PubMed Central

      Hu, Jinniu; Toki, Hiroshi; Shen, Hong

      2016-01-01

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

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

      NASA Astrophysics Data System (ADS)

      Hu, Jinniu; Toki, Hiroshi; Shen, Hong

      2016-10-01

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

    8. Numerical Density-to-Potential Inversions in Time-dependent Density Functional Theory

      NASA Astrophysics Data System (ADS)

      Jensen, Daniel; Inchaustegui, Jean Pierre; Wasserman, Adam

      2014-03-01

      Time-dependent Density Functional Theory (TDDFT) is a formally exact method for solving the quantum many-body problem. In Kohn-Sham TDDFT, a fictitious noninteracting system is defined that exactly reproduces the time-dependent density of the interacting system. The potential that determines this noninteracting system (the time-dependent Kohn-Sham potential) has been proven to exist under certain restrictions, but finding the exact Kohn-Sham potential for a given density remains challenging. We show that this ill-posed inverse problem requires some form of regularization to produce realistic Kohn-Sham potentials. We explore various forms of regularization and illustrate how they work on simple one-dimensional model systems. We also show how our method can be applied to problems with both particle-in-a-box and periodic boundary conditions subject to oscillating electric fields.

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

      PubMed

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

      2017-08-16

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

    10. Dynamic kinetic energy potential for orbital-free density functional theory.

      PubMed

      Neuhauser, Daniel; Pistinner, Shlomo; Coomar, Arunima; Zhang, Xu; Lu, Gang

      2011-04-14

      A dynamic kinetic energy potential (DKEP) is developed for time-dependent orbital-free (TDOF) density function theory applications. This potential is constructed to affect only the dynamical (ω ≠ 0) response of an orbital-free electronic system. It aims at making the orbital-free simulation respond in the same way as that of a noninteracting homogenous electron gas (HEG), as required by a correct kinetic energy, therefore enabling extension of the success of orbital-free density functional theory in the static case (e.g., for embedding and description of processes in bulk materials) to dynamic processes. The potential is constructed by expansions of terms, each of which necessitates only simple time evolution (concurrent with the TDOF evolution) and a spatial convolution at each time-step. With 14 such terms a good fit is obtained to the response of the HEG at a large range of frequencies, wavevectors, and densities. The method is demonstrated for simple jellium spheres, approximating Na(9)(+) and Na(65)(+) clusters. It is applicable both to small and large (even ultralarge) excitations and the results converge (i.e., do not blow up) as a function of time. An extension to iterative frequency-resolved extraction is briefly outlined, as well as possibly numerically simpler expansions. The approach could also be extended to fit, instead of the HEG susceptibility, either an experimental susceptibility or a theoretically derived one for a non-HEG system. The DKEP potential should be a powerful tool for embedding a dynamical system described by a more accurate method (such as time-dependent density functional theory, TDDFT) in a large background described by TDOF with a DKEP potential. The type of expansions used and envisioned should be useful for other approaches, such as memory functionals in TDDFT. Finally, an appendix details the formal connection between TDOF and TDDFT.

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

      NASA Astrophysics Data System (ADS)

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

      2014-09-01

      Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G0W0. Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more.

    12. 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.

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

      PubMed

      Schmidt, Josef M

      2012-04-01

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

    14. Thermodynamic potentials from shifted boundary conditions: the scalar-field theory case

      NASA Astrophysics Data System (ADS)

      Giusti, Leonardo; Meyer, Harvey B.

      2011-11-01

      In a thermal field theory, the cumulants of the momentum distribution can be extracted from the dependence of the Euclidean path integral on a shift in the fields built into the temporal boundary condition. When combined with the Ward identities associated with the invariance of the theory under the Poincaré group, thermodynamic potentials such as the entropy or the pressure can be directly inferred from the response of the system to the shift. Crucially the argument holds, up to harmless finite-size and discretization effects, even if translational and rotational invariance are broken to a discrete subgroup of finite shifts and rotations such as in a lattice box. The formulas are thus applicable at finite lattice spacing and volume provided the derivatives are replaced by their discrete counterpart, and no additive or multiplicative ultraviolet-divergent renormalizations are needed to take the continuum limit. In this paper we present a complete derivation of the relevant formulas in the scalar field theory, where several technical complications are avoided with respect to gauge theories. As a by-product we obtain a recursion relation among the cumulants of the momentum distribution, and formulæ for finite-volume corrections to several well-known thermodynamic identities.

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

      NASA Astrophysics Data System (ADS)

      Zhou, Chenyi; Guo, Hong

      2017-01-01

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

    16. Field emission theory for an enhanced surface potential: a model for carbon field emitters

      NASA Astrophysics Data System (ADS)

      Choy, T. C.; Harker, A. H.; Stoneham, A. M.

      2004-02-01

      We propose a non-JWKB-based theory of electron field emission for carbon field emitters in which, for electrons with energy in the vicinity of the order of ϑ to the Fermi level, the effective (1/x) surface potential is strongly enhanced. The model grossly violates the WKB validity criteria and necessitates an analytic treatment of the one-dimensional Schrödinger equation, which we first obtain. We determine ϑ (which is field-dependent) from the wavefunction matching point close to the surface. For reasonable values of the surface parameters—work function \\varphi \\approx 2 -5 eV, electron affinity \\chi \\approx 2 \\varphi and an empirical electron loss factor \\sigma \\approx 10^{-3} (and with no other adjustable parameters)—the theory provides an intriguing agreement with experimental data from carbon epoxy graphite composite (PFE) and certain graphitized carbon nanotube field emitters. We speculate on the surface potential enhancement, which can be interpreted as a massive (field-induced) dielectric effect of dynamic origin. This can be related via time-dependent perturbation theory to second-order non-linear polarizability enhancements at ultraviolet {\\sim }3000~\\AA wavelengths near the tunnelling region. Finally some exact mathematical results are included in the appendix for future reference.

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

      NASA Astrophysics Data System (ADS)

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

      2016-10-01

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

    18. 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.

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

      NASA Astrophysics Data System (ADS)

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

      2016-10-01

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

    20. A potential vorticity theory for the formation of elongate channels in river deltas and lakes

      NASA Astrophysics Data System (ADS)

      Falcini, Federico; Jerolmack, Douglas J.

      2010-12-01

      Rivers empty into oceans and lakes as turbulent sediment-laden jets, which can be characterized by a Gaussian horizontal velocity profile that spreads and decays downstream because of shearing and lateral mixing at the jet margins. Recent experiments demonstrate that this velocity field controls river-mouth sedimentation patterns. In nature, diffuse jets are associated with mouth bar deposition forming bifurcating distributary networks, while focused jets are associated with levee deposition and the growth of elongate channels that do not bifurcate. River outflows from elongate channels are similar in structure to cold filaments observed in ocean currents, where high potential vorticity helps to preserve coherent structure over large distances. Motivated by these observations, we propose a hydrodynamic theory that seeks to predict the conditions under which elongate channels form. Our approach models jet velocity patterns using the flow vorticity. Both shearing and lateral spreading are directly related to the vertical component of vorticity. We introduce a new kind of potential vorticity that incorporates sediment concentration and thus allows study of jet sedimentation patterns. The potential vorticity equation reduces the number of fluid momentum equations to one without losing generality. This results in a compact analytical solution capable of describing the streamwise evolution of the potential vorticity of a sediment-laden jet from initial conditions at the river mouth. Our theory predicts that high potential vorticity is a necessary condition for focused levee deposition and the creation of elongate channels. Comparison to numerical, laboratory, and field studies indicates that potential vorticity is a primary control on channel morphology. Our results may be useful for designing river delta restoration schemes such as the proposed Mississippi Delta diversion.

    1. 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.

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

      PubMed Central

      Chen, Gui-Qiang; Feldman, Mikhail

      2005-01-01

      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

    3. 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.

    4. Full canonical information from grand-potential density-functional theory.

      PubMed

      de Las Heras, Daniel; Schmidt, Matthias

      2014-12-05

      We present a general and formally exact method to obtain the canonical one-body density distribution and the canonical free energy from direct decomposition of classical density functional results in the grand ensemble. We test the method for confined one-dimensional hard-core particles for which the exact grand potential density functional is explicitly known. The results agree to within high accuracy with those from exact methods and our Monte Carlo many-body simulations. The method is relevant for treating finite systems and for dynamical density functional theory.

    5. Full simulation of chiral random matrix theory at nonzero chemical potential by complex Langevin

      NASA Astrophysics Data System (ADS)

      Mollgaard, A.; Splittorff, K.

      2015-02-01

      It is demonstrated that the complex Langevin method can simulate chiral random matrix theory at nonzero chemical potential. The successful match with the analytic prediction for the chiral condensate is established through a shift of matrix integration variables and choosing a polar representation for the new matrix elements before complexification. Furthermore, we test the proposal to work with a Langevin-time-dependent quark mass and find that it allows us to control the fluctuations of the phase of the fermion determinant throughout the Langevin trajectory.

    6. Metric-space approach to potentials and its relevance to density-functional theory

      NASA Astrophysics Data System (ADS)

      Sharp, P. M.; D'Amico, I.

      2016-12-01

      External potentials play a crucial role in modeling quantum systems, since, for a given interparticle interaction, they define the system Hamiltonian. We use the metric-space approach to quantum mechanics to derive, from the energy conservation law, two natural metrics for potentials. We show that these metrics are well defined for physical potentials, regardless of whether the system is in an eigenstate or if the potential is bounded. In addition, we discuss the gauge freedom of potentials and how to ensure that the metrics preserve physical relevance. Our metrics for potentials, together with the metrics for wave functions and densities from I. D'Amico et al. [Phys. Rev. Lett. 106, 050401 (2011), 10.1103/PhysRevLett.106.050401] paves the way for a comprehensive study of the two fundamental theorems of density-functional theory. We explore these by analyzing two many-body systems for which the related exact Kohn-Sham systems can be derived. First we consider the information provided by each of the metrics, and we find that the density metric performs best in distinguishing two many-body systems. Next we study for the systems at hand the one-to-one relationships among potentials, ground-state wave functions, and ground-state densities defined by the Hohenberg-Kohn theorem as relationships in metric spaces. We find that, in metric space, these relationships are monotonic and incorporate regions of linearity, at least for the systems considered. Finally, we use the metrics for wave functions and potentials in order to assess quantitatively how close the many-body and Kohn-Sham systems are: We show that, at least for the systems analyzed, both metrics provide a consistent picture, and for large regions of the parameter space the error in approximating the many-body wave function with the Kohn-Sham wave function lies under a threshold of 10%.

    7. Symmetry-adapted perturbation theory calculation of the He-HF intermolecular potential energy surface

      NASA Astrophysics Data System (ADS)

      Moszynski, Robert; Wormer, Paul E. S.; Jeziorski, Bogumil; van der Avoird, Ad

      1994-08-01

      Symmetry-adapted perturbation theory has been applied to compute the HeHF intermolecular potential energy surface for three internuclear distances in the HF subunit. The interaction energy is found to be dominated by the first-order exchange contribution and by the dispersion energy (including the intramonomer correlation effects). However, smaller corrections as the electrostatics, induction, and second-order exchange are found to be nonnegligible, and the final shape of the potential results from a delicate balance of attractive and repulsive contributions due to the four fundamental intermolecular interactions: electrostatics, exchange, induction, and dispersion. For a broad range of He-HF configurations the theoretical potential agrees very well with the empirical potential of Lovejoy and Nesbitt [C. M. Lovejoy and D. J. Nesbitt, J. Chem. Phys. 93, 5387 (1990)], which was adjusted to reproduce the near-infrared spectrum of the complex. Our potential has a global minimum of ɛm=-39.68 cm-1 for the linear He-HF geometry at Rm=6.16 bohr, and a secondary minimum of ɛm=-36.13 cm-1 for the linear He-FH geometry at Rm=5.59 bohr. These values are in very good agreement with the corresponding empirical results: ɛm=-39.20 cm-1 and Rm=6.17 bohr for the global minimum, and ɛm=-35.12 cm-1 and Rm=5.67 bohr for the secondary minimum.

    8. Discrete perturbation theory for the hard-core attractive and repulsive Yukawa potentials

      NASA Astrophysics Data System (ADS)

      Torres-Arenas, J.; Cervantes, L. A.; Benavides, A. L.; Chapela, G. A.; del Río, F.

      2010-01-01

      In this work we apply the discrete perturbation theory [A. L. Benavides and A. Gil-Villegas, Mol. Phys. 97, 1225 (1999)] to obtain an equation of state for the case of two continuous potentials: the hard-core attractive Yukawa potential and the hard-core repulsive Yukawa potential. The main advantage of the presented equation of state is that it is an explicit analytical expression in the parameters that characterize the intermolecular interactions. With a suitable choice of their inverse screening length parameter one can model the behavior of different systems. This feature allows us to make a systematic study of the effect of the variation in the parameters on the thermodynamic properties of this system. We analyze single phase properties at different conditions of density and temperature, and vapor-liquid phase diagrams for several values of the reduced inverse screening length parameter within the interval κ∗=0.1-5.0. The theoretical predictions are compared with available and new Monte Carlo simulation data. Good agreement is found for most of the cases and better predictions are found for the long-range ones. The Yukawa potential is an example of a family of hard-core plus a tail (attractive or repulsive) function that asymptotically goes to zero as the separations between particles increase. We would expect that similar results could be found for other potentials with these characteristics.

    9. Discrete perturbation theory for the hard-core attractive and repulsive Yukawa potentials.

      PubMed

      Torres-Arenas, J; Cervantes, L A; Benavides, A L; Chapela, G A; del Río, F

      2010-01-21

      In this work we apply the discrete perturbation theory [A. L. Benavides and A. Gil-Villegas, Mol. Phys. 97, 1225 (1999)] to obtain an equation of state for the case of two continuous potentials: the hard-core attractive Yukawa potential and the hard-core repulsive Yukawa potential. The main advantage of the presented equation of state is that it is an explicit analytical expression in the parameters that characterize the intermolecular interactions. With a suitable choice of their inverse screening length parameter one can model the behavior of different systems. This feature allows us to make a systematic study of the effect of the variation in the parameters on the thermodynamic properties of this system. We analyze single phase properties at different conditions of density and temperature, and vapor-liquid phase diagrams for several values of the reduced inverse screening length parameter within the interval kappa( *)=0.1-5.0. The theoretical predictions are compared with available and new Monte Carlo simulation data. Good agreement is found for most of the cases and better predictions are found for the long-range ones. The Yukawa potential is an example of a family of hard-core plus a tail (attractive or repulsive) function that asymptotically goes to zero as the separations between particles increase. We would expect that similar results could be found for other potentials with these characteristics.

    10. Anisotropic heavy quark potential in strongly-coupled N =4 SYM theory in a magnetic field

      NASA Astrophysics Data System (ADS)

      Rougemont, R.; Critelli, R.; Noronha, J.

      2015-03-01

      In this work we use the gauge/gravity duality to study the anisotropy in the heavy quark potential in strongly coupled N =4 super-Yang Mills (SYM) theory (both at zero and nonzero temperature) induced by a constant and uniform magnetic field B . At zero temperature, the inclusion of the magnetic field decreases the attractive force between heavy quarks with respect to its B =0 value and the force associated with the parallel potential is the least attractive force. We find that the same occurs at nonzero temperature and, thus, at least in the case of strongly coupled N =4 SYM, the presence of a magnetic field generally weakens the interaction between heavy quarks in the plasma.

    11. Green s functions in full-potential multiple-scattering theory

      SciTech Connect

      Rusanu, Aurelian; Stocks, George Malcolm; Wang, Yang; Faulkner, John Sam

      2011-01-01

      One-electron Green s functions play a central role in multiple-scattering theory (MST) based electronic- structure methods. Robust methods exist for calculating the Green s function for crystal potentials that are spherically symmetric about atomic centers. When applied to potentials of general shape, these same techniques result in pathologies in the small-r behavior of the electronic charge density because a portion of the Green s function can become singular at the origin for that case. We propose an algebraic method that eliminates the singular behavior by making use of the equivalence of two terms that involve poles in the inverse of the sine matrix. Our accurate calculations illustrate the limitations of previous methods for treating this problem that rely on extrapolating the solutions near the origin.

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

      PubMed

      Tamagawa, Hirohisa; Ikeda, Kota

      2017-05-30

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

    13. 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.

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

      NASA Astrophysics Data System (ADS)

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

      2015-12-01

      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.

    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. 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

    17. Using potential flow theory and conformal mapping technique to measure pressure differential on airfoil

      NASA Astrophysics Data System (ADS)

      Mughal, Umair Najeeb

      2017-01-01

      Flow around an airfoil to calculate pressure co-efficient variations at different relative velocities have always been an important/basic part of Aerodynamic Study. Potential flow theory is used to study flow behavior on rankine half body, non-rotating cylinder and rotating cylinder as it is more trackable. Falkan-Skan Similarity Solution is taken to simulate the flow behavior on wedge. However, to use potential flow theory on usable airfoils the author have used conformal mapping to show a relation between realistic airfoil shapes and the knowledge gained from flow about cylinders. This method can further be used in the designing of an airfoil section. The author has used Joukowski Tranform to generate the flow around airfoils of various geometries and then utilized Kutta condition to force the stagnation point at the trailing edge. Co-efficient of pressure over the entire airfoil surface were calculated and corrected using Karman-Tsien compressibility correction equations. On the basis of this, the location of the ports to install the flush measurement system is suggested.

    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.

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

      SciTech Connect

      Phillips, D.R.

      1998-04-01

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

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

      PubMed

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

      2017-05-31

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

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

      SciTech Connect

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

      2005-05-15

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

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

      DOE PAGES

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

      2015-12-22

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

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

      NASA Astrophysics Data System (ADS)

      Burgess, C. P.; Hayman, Peter; Williams, M.; Zalavári, László

      2017-04-01

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

    4. Discrete perturbation theory applied to Lennard-Jones and Yukawa potentials.

      PubMed

      Chapela, Gustavo A; del Río, Fernando; Benavides, Ana Laura; Alejandre, José

      2010-12-21

      Discrete perturbation theory (DPT) is a powerful tool to study systems interacting with potentials that are continuous but can be approximated by a piecewise continuous function composed of horizontal segments. The main goal of this work is to analyze the effect of several variables to improve the representation of continuous potentials in order to take advantage of DPT. The main DPT parameters chosen for the purpose are the starting location and size of the horizontal segments used to divide the full range of the potential and its maximum reach. We also studied the effect of having each segment aligned to the left, to the right, or centered on the continuous function. The properties selected to asses the success of this strategy are the orthobaric densities and their corresponding critical points. Critical parameters and orthobaric densities were evaluated by DPT for each of an ample set of variables and compared with their values calculated via discontinuous molecular dynamics. The best sets of DPT parameters are chosen so as to give equations of state that represent accurately the Lennard-Jones and Yukawa fluids.

    5. DPD with effective pair potential from integral equation theory of molecular liquids

      NASA Astrophysics Data System (ADS)

      Kobryn, Alexander; Nikolić, Dragan; Lyubimova, Olga; Gusarov, Sergey; Kovalenko, Andriy

      2014-03-01

      A coarsening method of soft matter systems in solution is presented, in which the coarse grained (CG) force field is determined based on the statistical mechanical, integral equation theory of molecular liquids in interaction site representation, also known as reference interaction site model (RISM). Coarse graining is accomplished by a structure-matching procedure for solute CG beads without solvent that reproduces the corresponding distribution of all-atom solute in solvent obtained from RISM. Termed as an effective pair potential, the introduced potential of interaction between CG beads includes the effect of solvent and is used in dissipative particle dynamics (DPD) instead of the conservative force potential defined heuristically. It enables high flexibility in specifying the composition of solute CG beads and allows excluding solvent from explicit consideration in DPD. The suggested CG molecular model has been tested computationally and is shown to be a useful tool in investigating both structural and dynamic properties of polymer solutions and a promising platform for studies of macromolecular, supramolecular, and biomolecular systems in solution that require thermodynamic consistency, high accuracy, and computational efficiency. Department of Mechanical Engineering, University of Alberta, Edmonton, Alberta T6G2G8, Canada.

    6. 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.

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

      NASA Astrophysics Data System (ADS)

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

      2015-08-01

      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.

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

      NASA Technical Reports Server (NTRS)

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

      1992-01-01

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

    9. 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.

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

      PubMed

      Lipsitz, L A; Goldberger, A L

      1992-04-01

      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.

    11. The Enskog theory for classical vibrational energy relaxation in fluids with continuous potentials

      NASA Astrophysics Data System (ADS)

      Bagchi, Biman; Srinivas, Goundla; Miyazaki, Kunimasa

      2001-09-01

      The recently developed Enskog theory for binary friction for fluids with continuous potentials, such as the Lennard-Jones, has been extended to calculate the frequency dependence of this friction, ζE(ω). This ζE(ω) is then applied to study vibrational energy relaxation of low-frequency modes via the Landau-Teller expression. The agreement with simulation results is found to be satisfactory. In the present approach we provide an exact prescription for the binary friction and thus remove a lacuna in this area. ζE(ω) shows an interesting structure with a hump at low frequency, the signature of which has already been seen in many simulation studies.

    12. Potential performance theory (PPT): describing a methodology for analyzing task performance.

      PubMed

      Trafimow, David; Rice, Stephen

      2009-05-01

      Based on potential performance theory (PPT), a methodological paradigm is developed that allows for individual-level analyses. The proposed methodology distinguishes among observed performance, strategy, and consistency, with the idea that changes in observed performance can be caused by changes in strategy or consistency. Equations are presented that allow the computation of strategy and consistency scores for groups and individuals, with the goal of enabling researchers to find the reasons why performance improves or does not improve. More specifically, people may (1) develop better strategies, (2) use them more consistently, (3) both, or (4) neither. It is even possible to have strategy-consistency trade-offs, as individuals focus on one at the expense of the other. Data obtained from an experiment illustrate these possibilities.

    13. Dispersion potential between three-bodies with arbitrary electric multipole polarizabilities: molecular QED theory.

      PubMed

      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.

    14. 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.

    15. 2D potential theory using complex algebra: new perspectives for interpretation of aeromagnetic data.

      NASA Astrophysics Data System (ADS)

      Le Maire, P.; Munschy, M.

      2016-12-01

      Source parameters determination using gravimetric or magnetic data is most often a qualitative exercise. For example, determination of the apparent inclination of magnetization is most often estimated by a trial and error approach. The development of potential field theory using complex algebra is able to better understand the effect of source parameters and to improve interpretations. 2D potential field equations can be written as complex functions of the complex variable outside bodies. This fundamental property in potential theory is the consequence that the corresponding functions are harmonic. In gravity and magnetism, potential, field and their derivatives are simple mathematical expressions and correspond to powers of the inverse of the distance for simple source's geometry. The attractive facet of this study is the graphical representation of the anomaly in the complex plane and the determination of the source parameters such as the geometry, dip, and apparent inclination. Gravimetric and magnetic anomalies correspond to loops passing through the origin. The shape of these curves only depends on the geometry of the source. For example, the complex magnetic anomaly of a cylinder has a power of -2 and the loop is a cardioid. For a dyke, the power is -1 and the loop is a circle. The dip of the dyke is represented by a rotation of the circle equal to the dip. In magnetism, the effect of apparent inclination of magnetization and regional field share the same behavior. Hence, it is easily shown that for a tilted dyke, the dip and the apparent inclination have the same effect on the function. Consequently, with data, it is not possible, to compute one of the two parameters without knowing the other. The effect of interaction between anomalies is determined by the division of a complex anomaly by its maximum value. The interaction creates an asymmetry of the complex function with respect to the real axis. To use these new complex functions for real gravimetric or

    16. 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.

    17. 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.

    18. 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.

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

      PubMed

      Cheng, Jun; Sulpizi, Marialore; Sprik, Michiel

      2009-10-21

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

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

      NASA Astrophysics Data System (ADS)

      Wang, Hao; Yang, Weitao

      2016-06-01

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

    1. An investigation of the internal sum convergence in the full potential multiple scattering theory

      NASA Astrophysics Data System (ADS)

      Wang, Yang; Rusanu, Aurelian; Stocks, G.; Faulkner, J.

      2013-03-01

      The ab initio methods based on multiple scattering theory (MST) have proved to be a very powerful technique for the electronic structure calculation for solids. The latest advances in the implementation of full potential MST have allowed us to investigate dislocations, point defects, and radiation damage effects on the physical properties of structural materials. In the conventional formulation of full potential MST, the single site wavefunctions ϕl , m are expanded in terms of spherical harmonics with angular momentum l up to a cutoff value ϕ-lmax. This cutoff value defines the extension of the internal sum and is usually taken to be the same as KKR-lmax, the cutoff value for the Bloch wave expansion (in terms of ϕl , m) so that the single site sine and cosine scattering matrices used for calculating the t-matrix and the Green function are square matrices. In this presentation, we show a technique that allows for ϕ-lmax to be greater than KKR-lmax, so to allow for converging the internal sum, while keeping the calculation of the t-matrix and the Green function tractable. We compare the results obtained from different ϕ-lmax values and discuss the implications of the internal sum convergence. Work supported by the Center for Defect Physics in Structural Materials (CDP), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (GMS).

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

      PubMed Central

      Yang, Weitao

      2016-01-01

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

    3. 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.

    4. 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.

    5. Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory

      NASA Astrophysics Data System (ADS)

      von Lilienfeld, O. Anatole; Tavernelli, Ivano; Rothlisberger, Ursula; Sebastiani, Daniel

      2005-05-01

      Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of density functional theory (DFT) in order to systematically improve the description of molecular properties [Phys. Rev. Lett. 93, 153004 (2004); J. Chem. Phys. 122, 014113 (2005)]. In this study, we investigate a small library of dispersion-corrected atom-centered potentials (DCACP’s) for C, Ar, Kr, and Br. To this end, we calibrate DCACP’s in order to reproduce the equilibrium distance and binding energy of MP2 potential energy surfaces of the weakly bonded homodimers Ar2 , Kr2 , and (Br2)2 . In all cases studied, using DFT with the generalized gradient approximation functional BLYP and the DCACP’s, the influence of dispersion forces on equilibrium and transition-state geometries, interaction energies, and transition barriers can be reproduced in good agreement with MP2 calculations and without any significant increase in computational cost. The transferability of the DCACP’s to other systems is assessed by addressing various weakly bonded complexes. We investigate (i) ideal van der Waals clusters of the type ArnKrm ( ∀n,m={0,1,2,3,4} and 2⩽n+m⩽4 ), (ii) the effect of DCACP’s on covalent bonds and conformers of the hydrocarbon molecule cyclooctatetraene which features a system of π bonds, and (iii) the competition of simultaneous electrostatic and dispersion forces for the equilibrium structure and transition states of the hydrogen bromide dimer (HBr)2 . In all cases, the performance of the DCACP’s to these extended set of systems is remarkably good.

    6. [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.

    7. Potential application of item-response theory to interpretation of medical codes in electronic patient records

      PubMed Central

      2011-01-01

      Background Electronic patient records are generally coded using extensive sets of codes but the significance of the utilisation of individual codes may be unclear. Item response theory (IRT) models are used to characterise the psychometric properties of items included in tests and questionnaires. This study asked whether the properties of medical codes in electronic patient records may be characterised through the application of item response theory models. Methods Data were provided by a cohort of 47,845 participants from 414 family practices in the UK General Practice Research Database (GPRD) with a first stroke between 1997 and 2006. Each eligible stroke code, out of a set of 202 OXMIS and Read codes, was coded as either recorded or not recorded for each participant. A two parameter IRT model was fitted using marginal maximum likelihood estimation. Estimated parameters from the model were considered to characterise each code with respect to the latent trait of stroke diagnosis. The location parameter is referred to as a calibration parameter, while the slope parameter is referred to as a discrimination parameter. Results There were 79,874 stroke code occurrences available for analysis. Utilisation of codes varied between family practices with intraclass correlation coefficients of up to 0.25 for the most frequently used codes. IRT analyses were restricted to 110 Read codes. Calibration and discrimination parameters were estimated for 77 (70%) codes that were endorsed for 1,942 stroke patients. Parameters were not estimated for the remaining more frequently used codes. Discrimination parameter values ranged from 0.67 to 2.78, while calibration parameters values ranged from 4.47 to 11.58. The two parameter model gave a better fit to the data than either the one- or three-parameter models. However, high chi-square values for about a fifth of the stroke codes were suggestive of poor item fit. Conclusion The application of item response theory models to coded

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

      NASA Astrophysics Data System (ADS)

      Hwang, Sungmin

      2017-03-01

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

    9. 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.

    10. Influence of the fluid structure on the binding potential: Comparing liquid drop profiles from density functional theory with results from mesoscopic theory

      NASA Astrophysics Data System (ADS)

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

      2017-02-01

      For a film of liquid on a solid surface, the binding potential g(h) gives the free energy as a function of the film thickness h and also the closely related (structural) disjoining pressure Π =-∂g /∂h . The wetting behaviour of the liquid is encoded in the binding potential and the equilibrium film thickness corresponds to the value at the minimum of g(h). Here, the method we developed in the work of Hughes et al. [J. Chem. Phys. 142, 074702 (2015)], and applied with a simple discrete lattice-gas model, is used with continuum density functional theory (DFT) to calculate the binding potential for a Lennard-Jones fluid and other simple liquids. The DFT used is based on fundamental measure theory and so incorporates the influence of the layered packing of molecules at the surface and the corresponding oscillatory density profile. The binding potential is frequently input in mesoscale models from which liquid drop shapes and even dynamics can be calculated. Here we show that the equilibrium droplet profiles calculated using the mesoscale theory are in good agreement with the profiles calculated directly from the microscopic DFT. For liquids composed of particles where the range of the attraction is much less than the diameter of the particles, we find that at low temperatures g(h) decays in an oscillatory fashion with increasing h, leading to highly structured terraced liquid droplets.

    11. Influence of the fluid structure on the binding potential: Comparing liquid drop profiles from density functional theory with results from mesoscopic theory.

      PubMed

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

      2017-02-14

      For a film of liquid on a solid surface, the binding potential g(h) gives the free energy as a function of the film thickness h and also the closely related (structural) disjoining pressure Π=-∂g/∂h. The wetting behaviour of the liquid is encoded in the binding potential and the equilibrium film thickness corresponds to the value at the minimum of g(h). Here, the method we developed in the work of Hughes et al. [J. Chem. Phys. 142, 074702 (2015)], and applied with a simple discrete lattice-gas model, is used with continuum density functional theory (DFT) to calculate the binding potential for a Lennard-Jones fluid and other simple liquids. The DFT used is based on fundamental measure theory and so incorporates the influence of the layered packing of molecules at the surface and the corresponding oscillatory density profile. The binding potential is frequently input in mesoscale models from which liquid drop shapes and even dynamics can be calculated. Here we show that the equilibrium droplet profiles calculated using the mesoscale theory are in good agreement with the profiles calculated directly from the microscopic DFT. For liquids composed of particles where the range of the attraction is much less than the diameter of the particles, we find that at low temperatures g(h) decays in an oscillatory fashion with increasing h, leading to highly structured terraced liquid droplets.

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

      PubMed

      Lorenzen, Kai

      2005-01-29

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

    13. 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.

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

      PubMed

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

      2010-09-29

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

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

      PubMed Central

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

      2017-01-01

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

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

      PubMed

      Van Strien, Jan W; Isbell, Lynne A

      2017-04-07

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

    17. 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"

    18. Infrared absorption spectra, radiative efficiencies, and global warming potentials of perfluorocarbons: Comparison between experiment and theory

      NASA Astrophysics Data System (ADS)

      Bravo, IváN.; Aranda, Alfonso; Hurley, Michael D.; Marston, George; Nutt, David R.; Shine, Keith P.; Smith, Kevin; Wallington, Timothy J.

      2010-12-01

      Experimentally and theoretically determined infrared spectra are reported for a series of straight-chain perfluorocarbons: C2F6, C3F8, C4F10, C5F12, C6F14, and C8F18. Theoretical spectra were determined using both density functional (DFT) and ab initio methods. Radiative efficiencies (REs) were determined using the method of Pinnock et al. (1995) and combined with atmospheric lifetimes from the literature to determine global warming potentials (GWPs). Theoretically determined absorption cross sections were within 10% of experimentally determined values. Despite being much less computationally expensive, DFT calculations were generally found to perform better than ab initio methods. There is a strong wavenumber dependence of radiative forcing in the region of the fundamental C-F vibration, and small differences in wavelength between band positions determined by theory and experiment have a significant impact on the REs. We apply an empirical correction to the theoretical spectra and then test this correction on a number of branched chain and cyclic perfluoroalkanes. We then compute absorption cross sections, REs, and GWPs for an additional set of perfluoroalkenes.

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

      NASA Astrophysics Data System (ADS)

      Sato, T.

      2000-03-01

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

    20. Second-order resummed thermodynamic perturbation theory for central-force associating potential: multi-patch colloidal models.

      PubMed

      Kalyuzhnyi, Y V; Marshall, B D; Chapman, W G; Cummings, P T

      2013-07-28

      We propose a second-order version of the resummed thermodynamic perturbation theory for patchy colloidal models with arbitrary number of multiply bondable patches. The model is represented by the hard-sphere fluid system with several attractive patches on the surface and resummation is carried out to account for blocking effects, i.e., when the bonding of a particle restricts (blocks) its ability to bond with other particles. The theory represents an extension of the earlier proposed first order resummed thermodynamic perturbation theory for central force associating potential and takes into account formation of the rings of the particles. In the limiting case of singly bondable patches (total blockage), the theory reduces to Wertheim thermodynamic perturbation theory for associating fluids. Closed-form expressions for the Helmholtz free energy, pressure, internal energy, and chemical potential of the model with an arbitrary number of equivalent doubly bondable patches are derived. Predictions of the theory for the model with two patches appears to be in a very good agreement with predictions of new NVT and NPT Monte Carlo simulations, including the region of strong association.

    1. Second-order resummed thermodynamic perturbation theory for central-force associating potential: Multi-patch colloidal models

      NASA Astrophysics Data System (ADS)

      Kalyuzhnyi, Y. V.; Marshall, B. D.; Chapman, W. G.; Cummings, P. T.

      2013-07-01

      We propose a second-order version of the resummed thermodynamic perturbation theory for patchy colloidal models with arbitrary number of multiply bondable patches. The model is represented by the hard-sphere fluid system with several attractive patches on the surface and resummation is carried out to account for blocking effects, i.e., when the bonding of a particle restricts (blocks) its ability to bond with other particles. The theory represents an extension of the earlier proposed first order resummed thermodynamic perturbation theory for central force associating potential and takes into account formation of the rings of the particles. In the limiting case of singly bondable patches (total blockage), the theory reduces to Wertheim thermodynamic perturbation theory for associating fluids. Closed-form expressions for the Helmholtz free energy, pressure, internal energy, and chemical potential of the model with an arbitrary number of equivalent doubly bondable patches are derived. Predictions of the theory for the model with two patches appears to be in a very good agreement with predictions of new NVT and NPT Monte Carlo simulations, including the region of strong association.

    2. 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.

    3. 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)…

    4. 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)…

    5. An improved interatomic potential for xenon in UO2: a combined density functional theory/genetic algorithm approach.

      PubMed

      Thompson, Alexander E; Meredig, Bryce; Wolverton, C

      2014-03-12

      We have created an improved xenon interatomic potential for use with existing UO2 potentials. This potential was fit to density functional theory calculations with the Hubbard U correction (DFT + U) using a genetic algorithm approach called iterative potential refinement (IPR). We examine the defect energetics of the IPR-fitted xenon interatomic potential as well as other, previously published xenon potentials. We compare these potentials to DFT + U derived energetics for a series of xenon defects in a variety of incorporation sites (large, intermediate, and small vacant sites). We find the existing xenon potentials overestimate the energy needed to add a xenon atom to a wide set of defect sites representing a range of incorporation sites, including failing to correctly rank the energetics of the small incorporation site defects (xenon in an interstitial and xenon in a uranium site neighboring uranium in an interstitial). These failures are due to problematic descriptions of Xe-O and/or Xe-U interactions of the previous xenon potentials. These failures are corrected by our newly created xenon potential: our IPR-generated potential gives good agreement with DFT + U calculations to which it was not fitted, such as xenon in an interstitial (small incorporation site) and xenon in a double Schottky defect cluster (large incorporation site). Finally, we note that IPR is very flexible and can be applied to a wide variety of potential forms and materials systems, including metals and EAM potentials.

    6. A social representation is not a quiet thing: exploring the critical potential of social representations theory.

      PubMed

      Howarth, Caroline

      2006-03-01

      Following Moscovici (1972), this paper addresses the questions: What is the aim of research within a social representations perspective? Is it to support or to criticize the social order? Is it to consolidate or transform it? After a brief overview of social representations theory, I argue that while the theory appears to have the conceptual tools to begin this critical task, there are serious criticisms and points of underdevelopment that need addressing. In order for social representations theory to develop into a rigorously critical theory there are three controversial issues that require clarification. These are (a) the relationship between psychological processes and social practices, (b) the reification and legitimization of different knowledge systems, and (c) agency and resistance in the co-construction of self-identity. After discussing each issue in turn, with illustrations from research on racializing representations, I conclude the paper with a discussion of the role of representations in the ideological construction and contestation of reality.

    7. Degenerate Effect on the Mobility of Holes in Graphane: A Study Based on Density Functional Theory Coupled with Deformation Potential Theory.

      PubMed

      Lü, Tie-Yu; Zheng, Jin-Cheng; Zhang, Yufeng

      2015-10-05

      The traditional deformation potential method is not able to calculate the charge mobility of heavily doped degenerate semiconductors, in which inter-band scattering is not negligible. To theoretically predict the charge mobility of such semiconductors, an improved deformation potential method is required, in which the deformation potential constant is decomposed into two parts (hydrostatic and uniaxial terms) based on k⋅p theory to incorporate the inter-band scattering between degenerate valence bands. We propose a new method to calculate the heavy- and light-hole mobilities of graphane. The proposed method produces more appropriate values than the traditional methods. Hence, the new method can be applied to other 2D materials with degenerate bands. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

    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. Perturbation theory applied to potential energy surfaces. I. The choice of a suitable reference function u(0)

      SciTech Connect

      Nyden, M.R.; Petersson, G.A.

      1981-06-01

      The effect of the choice of zero order wave function on the accuracy of third-order perturbation theory is examined. The restricted Hartree--Fock, unrestricted Hartree--Fock, and generalized valence bond wave functions are considered as zero order wave functions for both Epstein--Nesbet and Moller--Plesset perturbation theory. In each case the third-order perturbation results are reported for the H/sub 2/ X/sup 1/S/sup +//sub g/ potential energy curve. The behavior of Epstein--Nesbet perturbation theory relative to Moller--Plesset perturbation theory is found to be independent of u(0). However, the nature of the perturbation and hence the absolute accuracy of both perturbation theories is determined by the choice of u(0). A comparison with CI calculations demonstrates that of the three examples, only the GVB perturbation theory is consistently accurate over the entire potential surface. The RHF expansion as expected becomes slowly convergent at large internuclear separations as a direct result of improper dissociation. On the other hand, the third-order UHF perturbation calculations have large errors (approx.0.0225 hartree) at intermediate internuclear separations (3--4 bohr) where there is a strong contribution from single excitations. In contrast, the third-order EN--GVB perturbation theory has a maximum error of only 0.0001 hartree for any H/sub 2/ geometry. The errors in the MP--GVB expansion for H3'' are about an order of magnitude larger but can be considerably reduced (to approx.0.0002 hartree) by using the geometric approximation.

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

      NASA Astrophysics Data System (ADS)

      Sugioka, Yuji; Takayanagi, Toshiyuki

      2012-09-01

      We propose a practical computational scheme to obtain temperature dependence of dissociative electron attachment cross sections to polyatomic molecules within a local complex potential theory formalism. First we perform quantum path-integral molecular dynamics simulations on the potential energy surface for the neutral molecule in order to sample initial nuclear configurations as well as momenta. Classical trajectories are subsequently integrated on the potential energy surface for the anionic state and survival probabilities are simultaneously calculated along the obtained trajectories. We have applied this simple scheme to dissociative electron attachment processes to H2O and CF3Cl, for which several previous studies are available from both the experimental and theoretical sides.

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

      NASA Astrophysics Data System (ADS)

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

      1991-12-01

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

    12. Accurate Modeling of Water Clusters with Density-Functional Theory Using Atom-Centered Potentials.

      PubMed

      Holmes, Jake D; Otero-de-la-Roza, Alberto; DiLabio, Gino A

      2017-09-12

      The ability of atom-centered potentials (ACPs) to improve the modeling of water clusters using density-functional methods is explored. Water-specific ACPs were developed using accurate ab initio reference data to correct the deficiencies of the BHandHLYP density functional in the calculation of absolute and relative binding energies of water clusters. In conjunction with aug-cc-pVTZ basis sets and with or without dispersion corrections, it is possible to obtain absolute binding energies for water clusters containing up to 10 H2O molecules to within 0.44 kcal/mol or 0.04 kcal/mol per water molecule. In contrast, dispersion-corrected BHandHLYP/aug-cc-pVTZ predicts binding energies with errors as large as 6 kcal/mol for (H2O)10 in the absence of ACPs. Therefore, the ACPs improve predicted binding energies in these clusters by more than an order of magnitude. The conformers of (H2O)16 and (H2O)17 were used to validate the application of ACPs to larger clusters. ACP-based approaches are able to predict the binding energies in (H2O)16,17 within a range of 0.3-2.2 kcal/mol (less than 1.3%) of recently revised ab initio wave function results. ACPs for basis sets smaller than aug-cc-pVTZ are also presented. However, the ability of the BHandHLYP/ACP approach to predict accurate binding energies deteriorates as the size of the basis sets decreases. Nevertheless, ACPs improve predicted binding energies by as much as a factor of 50 across the range of the basis sets studied. The BHandHLYP/aug-cc-pVTZ-ACP method was applied to (H2O)25 in order to identify the minimum-energy structure of a collection of proposed global minimum-energy structures. The BHandHLYP/aug-cc-pVTZ-ACP approach is an accurate and computationally affordable alternative to wave function theory methods for the prediction of the binding energies and energy ranking of water clusters.

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

      PubMed

      Trejos, Víctor M; Gil-Villegas, Alejandro

      2012-05-14

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

    14. 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.

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

      PubMed

      Wu, Wei; Wang, Jin

      2013-09-28

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

    16. 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.

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

      PubMed

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

      2013-10-01

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

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

      ERIC Educational Resources Information Center

      Heinz, Bettina

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

    19. [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.

    20. 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…

    1. Numerical Evaluation by Harmonic Analysis of the (Epsilon)-Function of the Theodorsen Arbitrary-Airfoil Potential Theory

      NASA Technical Reports Server (NTRS)

      Naiman, Irven

      1945-01-01

      Finite trigonometric series is fitted by harmonic analysis as an approximation function to the psi function of the Theodorsen arbitrary-airfoil potential theory. By harmonic synthesis, the corresponding conjugate trigonometric series is used as an approximation to the epsilon function. A set of coefficients of particularly simple form is obtained algebraically for direct calculation of the epsilon values from the corresponding set of psi values. Complete derivation of this process is presented.

    2. The contributions of Da Rios and Levi-Civita to asymptotic potential theory and vortex filament dynamics

      NASA Astrophysics Data System (ADS)

      Ricca, Renzo L.

      1996-10-01

      In this paper we present for the first time a detailed account of the work of L.S. Da Rios and T. Levi-Civita on what is believed to be one of the first major contributions to three-dimensional vortex filament dynamics. Their work spanned a period of almost 30 years, from 1906 to 1933, and despite many publications remained almost unnoticed throughout this century. After a partial re-discovery (Ricca, 1991a), new material has now been found and is presented here with a full review of their work in relation to the present state of the art in non-linear mechanics and vortex dynamics. Their results include the conception of the localized induction approximation (LIA) for the induced velocity of thin vortex filaments, the derivation of the intrinsic equations of motion, the asymptotic potential theory applied to vortex tubes, the derivation of stationary solutions in the shape of helical vortices and loop-generated vortex configurations and the stability analysis of circular vortex filaments. In the light of modern developments in non-linear fluid mechanics, their work strikes for modernity and depth of results. Even more striking is the fact that this work remained obscure for almost a century. The results of Da Rios are particularly important in the study of integrable one-dimensional systems and vortex filament motion; Levi-Civita's work on asymptotic potential for slender tubes is at the core of the mathematical formulation of potential theory and capacity theory.

    3. Individual complex Dirac eigenvalue distributions from random matrix theory and comparison to quenched lattice QCD with a quark chemical potential.

      PubMed

      Akemann, G; Bloch, J; Shifrin, L; Wettig, T

      2008-01-25

      We analyze how individual eigenvalues of the QCD Dirac operator at nonzero quark chemical potential are distributed in the complex plane. Exact and approximate analytical results for both quenched and unquenched distributions are derived from non-Hermitian random matrix theory. When comparing these to quenched lattice QCD spectra close to the origin, excellent agreement is found for zero and nonzero topology at several values of the quark chemical potential. Our analytical results are also applicable to other physical systems in the same symmetry class.

    4. Individual Complex Dirac Eigenvalue Distributions from Random Matrix Theory and Comparison to Quenched Lattice QCD with a Quark Chemical Potential

      SciTech Connect

      Akemann, G.; Shifrin, L.; Bloch, J.; Wettig, T.

      2008-01-25

      We analyze how individual eigenvalues of the QCD Dirac operator at nonzero quark chemical potential are distributed in the complex plane. Exact and approximate analytical results for both quenched and unquenched distributions are derived from non-Hermitian random matrix theory. When comparing these to quenched lattice QCD spectra close to the origin, excellent agreement is found for zero and nonzero topology at several values of the quark chemical potential. Our analytical results are also applicable to other physical systems in the same symmetry class.

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

      PubMed

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

      2008-02-01

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

    6. Past and Potential Theory for Special Warfare Operational Art: People’s War and Contentious Politics

      DTIC Science & Technology

      2015-03-04

      explanatory, continue to inform present day thought. Theories of popular revolt and revolution dating back to Jean-Jacques Rousseau , Alexis de Tocqueville...everywhere he is in chains,” alleged Jean-Jacques Rousseau in his opening to The Social Contract.105 Rousseau’s two enduring contributions to contentious...community was heeded with brutality by French revolutionaries, Rousseau himself did not believe all revolt had to occur by force, only that it had

    7. 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.

    8. 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.

    9. Existence, uniqueness, and construction of the density-potential mapping in time-dependent density-functional theory.

      PubMed

      Ruggenthaler, Michael; Penz, Markus; van Leeuwen, Robert

      2015-05-27

      In this work we review the mapping from densities to potentials in quantum mechanics, which is the basic building block of time-dependent density-functional theory and the Kohn-Sham construction. We first present detailed conditions such that a mapping from potentials to densities is defined by solving the time-dependent Schrödinger equation. We specifically discuss intricacies connected with the unboundedness of the Hamiltonian and derive the local-force equation. This equation is then used to set up an iterative sequence that determines a potential that generates a specified density via time propagation of an initial state. This fixed-point procedure needs the invertibility of a certain Sturm-Liouville problem, which we discuss for different situations. Based on these considerations we then present a discussion of the famous Runge-Gross theorem which provides a density-potential mapping for time-analytic potentials. Further we give conditions such that the general fixed-point approach is well-defined and converges under certain assumptions. Then the application of such a fixed-point procedure to lattice Hamiltonians is discussed and the numerical realization of the density-potential mapping is shown. We conclude by presenting an extension of the density-potential mapping to include vector-potentials and photons.

    10. An income-specific stable population model: theory and potential applications.

      PubMed

      Chu, C

      1988-01-01

      A stable population theory is constructed where income, rather than age, takes the dominant role in the dynamics. The model's structure is based on a Becker (1960) and Willis (1973) household-utility-maximizing assumption where both the desired number of children and the optimal per-child bequest are endogenously determined. Yet, the stable population results still will apply even if the utility-maximizing hypothesis is dropped. Under weak assumptions about individual preferences and household structure, the existence of a unique stationary state which implies both a constant population growth and a stationary income distribution is formed. These 2 facts form an income-specific stable population theory that differs from Lotka's age-spectific stable population theory. It is shown that classifying people on the basis of their incomes is a promising alternative to classifying people on the basis of their ages. Theoretically, the paper extends the Becker-Willis micro-level, static fertility demand model to a macro-level, dynamic population growth structure. Empirically, it is demonstrated that the model can be applied to analyzing the relations between income distribution and population growth, average savings rate and population growth, and long-run population projections.

    11. Accurate Intermolecular Potential for the C60 Dimer: The Performance of Different Levels of Quantum Theory.

      PubMed

      Sharapa, Dmitry I; Margraf, Johannes T; Hesselmann, Andreas; Clark, Timothy

      2017-01-10

      The self-assembly of molecular building blocks is a promising route to low-cost nanoelectronic devices. It would be very appealing to use computer-aided design to identify suitable molecules. However, molecular self-assembly is guided by weak interactions, such as dispersion, which have long been notoriously difficult to describe with quantum chemical methods. In recent years, several viable techniques have emerged, ranging from empirical dispersion corrections for DFT to fast perturbation and coupled-cluster theories. In this work, we test these methods for the dimer of the prototypical building block for nanoelectronics, C60-fullerene. Benchmark quality data is obtained from DFT-based symmetry-adapted perturbation theory (SAPT), the adiabatic-connection fluctuation dissipation (ACFD) theorem using an adiabatic LDA kernel, and domain-based local pair natural orbital (DLPNO) coupled-pair and coupled-cluster methods. These benchmarks are used to evaluate economical dispersion-corrected DFT methods, double-hybrid DFT functionals, and second-order Møller-Plesset theory. Furthermore, we provide analytical fits to the benchmark interaction curves, which can be used for a coarse-grain description of fullerene self-assembly. These analytical expressions differ significantly from those reported previously based on bulk data.

    12. Streaming potential in porous media: 2. Theory and application to geothermal systems

      NASA Astrophysics Data System (ADS)

      Revil, A.; Schwaeger, H.; Cathles, L. M., III; Manhardt, P. D.

      1999-09-01

      Self-potential electric and magnetic anomalies are increasingly being observed associated with hydrothermal fields, volcanic activity, and subsurface water flow. Until now a formal theoretical basis for predicting streaming potential of porous materials has not been available. We develop here a model giving both the macroscopic constitutive equations and the material properties entering these equations. The material properties, like the streaming potential coupling coefficient, depend on pore fluid salinity, temperature, water and gas saturations, mean grain diameter, and porosity. Some aspects of the model are directly tested with success against laboratory data. The streaming potential increases with temperature, grain size, and gas saturation, and decreases with salinity. At the scale of geological structures the model provides an explanation for the presence of kilometer-scale dipolar self-potential anomalies in geothermal systems and volcanoes. Positive self-potential anomalies are associated with fluid discharge areas, whereas negative self-potential anomalies are associated with fluid recharge areas. Self-potential anomaly maps determined at the surface of active hydrothermal fields appear to be a powerful way of mapping the fluid recharge and discharge areas. In the case of free convection the vorticities of the convection pattern generate a magnetic field. The greater these vorticities, the greater the associated magnetic field. It follows that hydrothermal systems act as natural geobatteries because of the flow of pore fluids in the subsurface of these systems.

    13. 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…

    14. 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…

    15. Higgs potential from extended Brans–Dicke theory and the time-evolution of the fundamental constants

      NASA Astrophysics Data System (ADS)

      Solà, Joan; Karimkhani, Elahe; Khodam-Mohammadi, A.

      2017-01-01

      Despite the enormous significance of the Higgs potential in the context of the standard model of electroweak interactions and in grand unified theories, its ultimate origin is fundamentally unknown and must be introduced by hand in accordance with the underlying gauge symmetry and the requirement of renormalizability. Here we propose a more physical motivation for the structure of the Higgs potential, which we derive from a generalized Brans–Dicke (BD) theory containing two interacting scalar fields. One of these fields is coupled to curvature as in the BD formulation, whereas the other is coupled to gravity both derivatively and non-derivatively through the curvature scalar and the Ricci tensor. By requiring that the cosmological solutions of the model are consistent with observations, we show that the effective scalar field potential adopts the Higgs potential form with a mildly time-evolving vacuum expectation value. This residual vacuum dynamics could be responsible for the possible time variation of the fundamental constants, and is reminiscent of former Bjorken’s ideas on the cosmological constant problem.

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

      SciTech Connect

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

      2000-05-08

      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. (c) 2000 American Institute of Physics.

    17. Rotational strength of dye-helix complexes as studied by a potential model theory

      NASA Astrophysics Data System (ADS)

      Kamiya, Mamoru

      1988-03-01

      The fundamental features of the induced optical activity in dye-helix complexes are clarified by the trap potential model. The effect of the potential depth on the induced rotational strength is explained in terms of the relative magnitudes of the wave-phase and helix-phase variations in the path of an electron moving along a restricted helix segment just like an exciton trapped around a dye intercalation site. The potential parameters have been optimized so as to reproduce the ionic strength effect upon the rotational strengths induced in proflavine-DNA intercalation complexes.

    18. 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.

    19. Generalized potentials for a mean-field density functional theory of a three-phase contact line

      NASA Astrophysics Data System (ADS)

      Lin, Chang-You; Widom, Michael; Sekerka, Robert F.

      2013-07-01

      We investigate generalized potentials for a mean-field density functional theory of a three-phase contact line. Compared to the symmetrical potential introduced in our previous article [Phys. Rev. EPLEEE81539-375510.1103/PhysRevE.85.011120 85, 011120 (2012)], the three minima of these potentials form a small triangle located arbitrarily within the Gibbs triangle, which is more realistic for ternary fluid systems. We multiply linear functions that vanish at edges and vertices of the small triangle, yielding potentials in the form of quartic polynomials. We find that a subset of such potentials has simple analytic far-field solutions and is a linear transformation of our original potential. By scaling, we can relate their solutions to those of our original potential. For special cases, the lengths of the sides of the small triangle are proportional to the corresponding interfacial tensions. For the case of equal interfacial tensions, we calculate a line tension that is proportional to the area of the small triangle.

    20. Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations.

      PubMed

      Christiansen, Ove

      2012-05-21

      This perspective addresses selected recent developments in the theoretical calculation of vibrational spectra, energies, wave functions and properties. The theoretical foundation and recently developed computational protocols for constructing hierarchies of vibrational Hamiltonian operators are reviewed. A many-mode second quantization (SQ) formulation is discussed prior to the discussion of anharmonic wave functions. Emphasis is put on vibrational self-consistent field (VSCF) based methods and in particular vibrational coupled cluster (VCC) theory. Other issues are also reviewed briefly, such as inclusion of thermal effects, response theoretical calculation of spectra, and the difficulty in treating dense spectra.

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

      ERIC Educational Resources Information Center

      Barker, William A.; Graziani, Frank

      1978-01-01

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

    2. 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.

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

      ERIC Educational Resources Information Center

      Barker, William A.; Graziani, Frank

      1978-01-01

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

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

      PubMed

      Hirvonen, J; Murtomäki, L; Kontturi, K

      1998-12-04

      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.

    5. 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.

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

      PubMed

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

      1987-04-01

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

    7. 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.

    8. 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.

    9. 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.

    10. Free-energy functionals of the electrostatic potential for Poisson-Boltzmann theory.

      PubMed

      Jadhao, Vikram; Solis, Francisco J; de la Cruz, Monica Olvera

      2013-08-01

      In simulating charged systems, it is often useful to treat some ionic components of the system at the mean-field level and solve the Poisson-Boltzmann (PB) equation to get their respective density profiles. The numerically intensive task of solving the PB equation at each step of the simulation can be bypassed using variational methods that treat the electrostatic potential as a dynamic variable. But such approaches require the access to a true free-energy functional: a functional that not only provides the correct solution of the PB equation upon extremization, but also evaluates to the true free energy of the system at its minimum. Moreover, the numerical efficiency of such procedures is further enhanced if the free-energy functional is local and is expressed in terms of the electrostatic potential. Existing PB functionals of the electrostatic potential, while possessing the local structure, are not free-energy functionals. We present a variational formulation with a local free-energy functional of the potential. In addition, we also construct a nonlocal free-energy functional of the electrostatic potential. These functionals are suited for employment in simulation schemes based on the ideas of dynamical optimization.

    11. 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.

    12. Appearance of bound states in random potentials with applications to soliton theory

      SciTech Connect

      Derevyanko, S. A.

      2011-07-15

      We analyze the stochastic creation of a single bound state (BS) in a random potential with a compact support. We study both the Hermitian Schroedinger equation and non-Hermitian Zakharov-Shabat systems. These problems are of special interest in the inverse scattering method for Korteveg-de-Vries and the nonlinear Schroedinger equations since soliton solutions of these two equations correspond to the BSs of the two aforementioned linear eigenvalue problems. Analytical expressions for the average width of the potential required for the creation of the first BS are given in the approximation of delta-correlated Gaussian potential and additionally different scenarios of eigenvalue creation are discussed for the non-Hermitian case.

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

      PubMed

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

      2017-09-01

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

    14. Canonical variational transition state theory for a radical combination reaction on ab initio potential energy surfaces: H+CH3

      NASA Astrophysics Data System (ADS)

      LeBlanc, James F.; Pacey, Philip D.

      1985-11-01

      Canonical variational transition state theory calculations have been performed for the reaction H+CH3→CH4 on potential energy surfaces based on ab initio calculations. Most vibrations were treated as harmonic. The resulting energy levels and partition functions were compared to empirical rules. For the two rotational degrees of freedom (χ) of CH3 which become bending vibrations in CH4, changing from a harmonic oscillator treatment to a hindered rotor treatment changed the partition functions by an order of magnitude or more for C ṡ ṡ ṡ H distances, R, greater than 0.3 nm. The variation of potential energy with R was taken as a standard Morse function, as a stiff Morse function with a variable parameter β or as a Lippincott function. The value of R for which the rate was minimum was found to vary between 0.25 and 0.5 nm, depending on the temperature and the assumed variation of potential energy with R and χ. Provided the χ bending modes were treated as hindered rotations for large values of R, the limiting values of the rate coefficients were similar to the results of experiments, of classical trajectory calculations, and of a modified version of simple collision theory.

    15. 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.

    16. Effects of the Chemical Potential in two-dimensional Quantum Field Theories

      NASA Astrophysics Data System (ADS)

      Maciel, Soraya G.; Perez, Silvana; Rocha, C.

      2010-02-01

      In this talk we study the effects of a nonzero chemical potential in (1+1) dimensions quantum field models at finite temperature. We start by considering massless fermions in an abelian gauge field background and calculate the n-point amplitudes using the real time formalism. Our calculation shows that the chiral anomaly is unaffected by the presence of a chemical potential at finite temperature. We also find that retarded amplitudes vanish. We then consider the imaginary time formalism and find that the two- and three-point functions vanish, this result being consistent with the real time calculations.

    17. 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.

    18. Topology and chiral random matrix theory at nonzero imaginary chemical potential

      SciTech Connect

      Lehner, C.; Wettig, T.; Ohtani, M.; Verbaarschot, J. J. M.

      2009-04-01

      We study the effect of topology for a random matrix model of QCD at nonzero imaginary chemical potential or nonzero temperature. Nonuniversal fluctuations of Dirac eigenvalues lead to normalization factors that contribute to the {theta} dependence of the partition function. These normalization factors have to be canceled in order to reproduce the {theta} dependence of the QCD partition function. The reason for this behavior is that the topological domain of the Dirac spectrum (the region of the Dirac spectrum that is sensitive to the topological charge) extends beyond the microscopic domain at nonzero imaginary chemical potential or temperature. Such behavior could persist in certain lattice formulations of QCD.

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

      PubMed

      Bassett, Danielle S; Mattar, Marcelo G

      2017-04-01

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

    20. Covariant variational approach to Yang-Mills theory: Effective potential of the Polyakov loop

      NASA Astrophysics Data System (ADS)

      Quandt, M.; Reinhardt, H.

      2016-09-01

      We compute the effective action of the Polyakov loop in S U (2 ) and S U (3 ) Yang-Mills theory using a previously developed covariant variational approach. The formalism is extended to background gauge and it is shown how to relate the low-order Green's functions to the ones in Landau gauge studied earlier. The renormalization procedure is discussed. The self-consistent effective action is derived and evaluated using the numerical solution of the gap equation. We find a clear signal for a deconfinement phase transition at finite temperatures, which is second order for S U (2 ) and first order for S U (3 ). The critical temperatures obtained are in reasonable agreement with high-precision lattice data.

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

      PubMed

      Higgins, S T

      1996-01-01

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

    2. 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

    3. 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…

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

      USDA-ARS?s Scientific Manuscript database

      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. 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…

    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. 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.

    8. Can an E-space Inter-Domain Interaction potential (EIDIP) be the missing block of Unified theory?

      NASA Astrophysics Data System (ADS)

      Hwang, Michael

      2014-03-01

      A Modified Newtonian Gravitational Potential (MNGP) that has a singularity at a two Normalized Spatial Unit (NSU) distance with a modified gravitational field constant in distance greater than 2 NSU region, and a saturated potential for distance less than 2 NSU region, a different E-space domain. The convolution interaction between two MNGPs results an E-space Inter-Domain Interaction potential (EIDIP), a scalar potential. Between two irrotational objects, the gradient of the scalar EIDIP produces a vector field, EIDIPd; whereas between two rotational objects, the angular EIDIP produces a different vector field, EIDIPr. The EIDIP can be used to model the upper bound of nuclear binding energy and its relationship with Higgs boson mass; the EIDIPd can be used to model the repulsive/attractive characteristic of the inter-nucleon nuclear force and inter-molecule covalent bonding force; the EIDIPr can be used to model the short range asymptotic freedom and long range color confinement behavior of the strong force in the inter-atomic range, and to model the anomalies of Pioneer 10/11 spacecraft sunward acceleration and the galaxy rotational velocity curve at the interstellar distance. A list of null hypothesis testing nodes, extracted from these EIDIP application model simulations and empirical data comparisons, indicates that the EIDIP has a 5 sigma confidence level potential to be the missing blocks in completing the Unified theory. https://independent.academia.edu/MichaelYTHwang.

    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. 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.

    11. Paramagnetic nanoparticles as potential MRI contrast agents: characterization, NMR relaxation, simulations and theory.

      PubMed

      Vuong, Quoc Lam; Van Doorslaer, Sabine; Bridot, Jean-Luc; Argante, Corradina; Alejandro, Gabriela; Hermann, Raphaël; Disch, Sabrina; Mattea, Carlos; Stapf, Siegfried; Gossuin, Yves

      2012-12-01

      Paramagnetic nanoparticles, mainly rare earth oxides and hydroxides, have been produced these last few years for use as MRI contrast agents. They could become an interesting alternative to iron oxide particles. However, their relaxation properties are not well understood. Magnetometry, (1)H and (2)H NMR relaxation results at different magnetic fields and electron paramagnetic resonance are used to investigate the relaxation induced by paramagnetic particles. When combined with computer simulations of transverse relaxation, they allow an accurate description of the relaxation induced by paramagnetic particles. For gadolinium hydroxide particles, both T(1) and T(2) relaxation are due to a chemical exchange of protons between the particle surface and bulk water, called inner sphere relaxation. The inner sphere is also responsible for T(1) relaxation of dysprosium, holmium, terbium and erbium containing particles. However, for these latter compounds, T(2) relaxation is caused by water diffusion in the field inhomogeneities created by the magnetic particle, the outer-sphere relaxation mechanism. The different relaxation behaviors are caused by different electron relaxation times (estimated by electron paramagnetic resonance). These findings may allow tailoring paramagnetic particles: ultrasmall gadolinium oxide and hydroxide particles for T(1) contrast agents, with shapes ensuring the highest surface-to-volume ratio. All the other compounds present interesting T(2) relaxation performance at high fields. These results are in agreement with computer simulations and theoretical predictions of the outer-sphere and static dephasing regime theories. The T(2) efficiency would be optimum for spherical particles of 40-50 nm radius.

    12. 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.

    13. 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.

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

      NASA Astrophysics Data System (ADS)

      Pięta, Ewa; Paluszkiewicz, Czesława; Oćwieja, Magdalena; Kwiatek, Wojciech M.

      2017-05-01

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

    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. Rotating ring-disk electrode with dual dynamic potential control: theory and practice.

      PubMed

      Vesztergom, Soma; Barankai, Norbert; Kovács, Noémi; Ujvári, Mária; Wandlowski, Thomas; Láng, Győző G

      2014-01-01

      Using the LabVIEW™ graphical programming language designed by National Instruments®, a digital simulation model has been developed in order to describe electrochemical processes occurring at rotating ring-disk electrodes. The model allows for taking into consideration independent potential control of the two working electrodes, homogeneous electrode reactions, as well as spatial inhomogeneities of the working electrode surfaces. The main programming concepts, as well as the operation of the simulation software is presented. Several test simulations have been carried out in order to evaluate the accuracy of the calculations.

    17. Determination of the oxidation potentials of organic benzene derivatives: theory and experiment

      NASA Astrophysics Data System (ADS)

      Han, Young-Kyu; Jung, Jaehoon; Cho, Jeong-Ju; Kim, Hyeong-Jin

      2003-01-01

      We have calculated the IP, Δ Ge, and Eox values for 10 mono-substituted benzene molecules and compared them with experimental values obtained by linear sweep voltammetry. The Eox values were evaluated using the density functional method and thermodynamic cycles. The relative oxidation potentials are in close agreement with experimental values, while the UB3LYP/6-31+G(d) approach shows the absolute Eox values to be lower by about 0.9 V. Consideration of bulk solvent effects is important to fully describe the experimental variation in Eox. The HOMO, NBO, and Wiberg bond index were analyzed to investigate the changes when moving from neutral to cationic molecules.

    18. Theory of potential distributions in abrupt heterojunction crystalline semiconductor devices: Treatment of Schottky barriers and rectifiers

      NASA Astrophysics Data System (ADS)

      Mohammad, S. Noor

      1988-03-01

      A theoretical method for potential distribution in abrupt heterojunctions (HJs) made of uniformly doped degenerate semiconductors has been developed. The method reduces automatically to that in HJs from nondegenerate semiconductors in the limits of low carrier concentrations. For the development of the method the rigid band approximation of degenerate semiconductors has been considered to be valid. The transport equations of Marshak and Van Vliet [Solid-State Electron. 21, 417 (1978)] and an analytical approximation for the Fermi-Dirac integral of order half by the present author [Solid-State Electron. 30, 713 (1987)] have been employed for the formulation. The average of the scattered experimental data for band-gap narrowing of n-Si, n-Ge, p-GaAs, and n-InP have been fitted to the same form as that for the Fermi-Dirac integral of order 1/2 to ease this formulation. Local electrostatic field and local electrostatic potentials obtained from the formulation reduce to those of Chatterjee and Marshak [Solid-State Electron. 24, 1111 (1981)], Cserveny [Int. J. Electron. 25, 65 (1968)], and Kroemer [J. Appl. Phys. 52, 873 (1981)] under special conditions. It is noted that band-gap narrowing and consideration of Fermi-Dirac statistics represent opposite effects for effective intrinsic carrier concentration and local electrostatic field. At some critical concentration belonging to the degenerate limit of a semiconductor, these two effects cancel the influence of each other on effective intrinsic carrier concentration of the semiconductor and on transition region properties of an HJ. Below this critical concentration, band-gap narrowing rather than a consideration of Fermi-Dirac statistics dominantly influences the device properties. However, above this critical concentration, consideration of Fermi-Dirac statistics dominates over the other. Applications of electrostatic field and electrostatic potential to isotype and anisotype HJs have been discussed. On the basis of

    19. Theory of action potential wave block at-a-distance in the heart

      NASA Astrophysics Data System (ADS)

      Otani, Niels F.

      2007-02-01

      Propagation failure of an action potential wave at a finite distance from its source (so-called type-II block) may cause spiral wave formation or wave breakup in the heart, phenomena that are believed to underlie lethal and nonlethal heart rhythm disorders. In this study, we develop a sufficient condition for this type of block in a homogeneous, spatially one-dimensional system. Using a topological argument, we find that type-II block of a wave will always occur when launched within a finite range of times if the velocity of the trailing edge of the preceding wave, as measured at the stimulus site, is smaller than the velocity of a wave launched with the minimum diastolic interval (DI) for which propagation is possible. This “blocking condition” is robust, remaining valid even when memory and waveback electrotonic effects are included. The condition suggests that type-II block is greatly facilitated when waves are initiated at irregular intervals in time such that (1) the velocities of consecutive waves are as different as possible and (2) the DIs preceding each wave fall on the steeply sloped portion of the action potential duration restitution curve as often as possible. The set of timing intervals between stimuli that are predicted by the blocking condition to produce block are found to be consistent with these guidelines, and also to agree well with a coupled-maps computer simulation model, for the case of waves launched by four rapidly and irregularly timed stimuli.

    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. Applications of control theory to the dynamics and propagation of cardiac action potentials.

      PubMed

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

      2010-09-01

      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.

    2. M-theory potential from the G 2 Hitchin functional in superspace

      NASA Astrophysics Data System (ADS)

      Becker, Katrin; Becker, Melanie; Guha, Sunny; Linch, William D.; Robbins, Daniel

      2016-12-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2016-03-01

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

    4. Theory of Mind as a potential trait marker of schizophrenia: a family study.

      PubMed

      Pentaraki, A D; Stefanis, N C; Stahl, D; Theleritis, C; Toulopoulou, T; Roukas, D; Kaliora, S C; Chatzimanolis, I; Smyrnis, N; Russell, T; Kravariti, E; Murray, R M

      2012-01-01

      Although there is some evidence that Theory of Mind (ToM) deficits may be trait markers of schizophrenia it is not clear yet if ToM deficits are primary deficits, that is, to be independent of deficits in general intellectual abilities and executive function. The aim was to examine if ToM deficits may be trait markers of the illness and the effect of cognitive inhibition, general intellectual abilities and depression on ToM abilities of patients with schizophrenia and their unaffected parents. We assessed ToM abilities (first-order and second-order ToM stories, The Revised Eyes Test), cognitive inhibition (Stroop Task), general intellectual ability (Standard Progressive Matrices Test Plus) in patients with schizophrenia (N=21) and their unaffected fathers (N=21) and mothers (N=21) in comparison with healthy control families (healthy control males, N=21, healthy control fathers, N=21, healthy control mothers, N=21) Patients showed deficits in first-order ToM tasks but some of these deficits were mediated by general intellectual abilities. Impairments in cognitive inhibition mediated only patients' performance in The Revised Eyes Test. Patients showed deficits in second-order ToM stories independently of deficits in general intellectual abilities and cognitive inhibition. Unaffected parents did not show deficits in first-order ToM tasks, whereas they showed deficits in second-order ToM stories. However, the deficits that unaffected parents showed in second-order ToM stories were mediated by their deficits in general intellectual abilities, and there was an effect of remitted depression on the unaffected mothers' performance. The results suggest that intact neurocognitive and general intellectual abilities are necessary in order patients and their unaffected parents to pass successfully ToM tasks. Patients and their unaffected parents show ToM deficits but these deficits are not similar. Patients show ToM deficits but these deficits seem to be a component of the

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

      PubMed

      Monnai, Takaaki; Sugita, Ayumu; Nakamura, Katsuhiro

      2007-09-01

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

    6. 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.

    7. Reaction-diffusion theory in the presence of an attractive harmonic potential.

      PubMed

      Spendier, K; Sugaya, S; Kenkre, V M

      2013-12-01

      Problems involving the capture of a moving entity by a trap occur in a variety of physical situations, the moving entity being an electron, an excitation, an atom, a molecule, a biological object such as a receptor cluster, a cell, or even an animal such as a mouse carrying an epidemic. Theoretical considerations have almost always assumed that the particle motion is translationally invariant. We study here the case when that assumption is relaxed, in that the particle is additionally subjected to a harmonic potential. This tethering to a center modifies the reaction-diffusion phenomenon. Using a Smoluchowski equation to describe the system, we carry out a study which is explicit in one dimension but can be easily extended for arbitrary dimensions. Interesting features emerge depending on the relative location of the trap, the attractive center, and the initial placement of the diffusing particle.

    8. 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.

    9. Complex absorbing potentials in the framework of electron propagator theory. II. Application to temporary anions

      NASA Astrophysics Data System (ADS)

      Feuerbacher, Sven; Sommerfeld, Thomas; Santra, Robin; Cederbaum, Lorenz S.

      2003-04-01

      In continuation of Paper I of this work we describe a practical application of the combination of complex absorbing potentials (CAPs) with Green's functions. We use a new approach for calculation of energies and lifetimes of temporary anions, which emerge, e.g., from elastic scattering of electrons from closed-shell targets. This new method is able to treat the continuum and correlation effects simultaneously and reduces the problem to the diagonalization of a number of relatively small, complex symmetric matrices. The efficiency of the proposed method is demonstrated and its dependence on basis set and parameters characterizing the CAP is investigated using the 2Πg resonance state of N2- as an example. We also present the first correlated ab initio calculation of energies and lifetimes of resonances in elastic electron scattering from the organic molecule chlorobenzene. Our results for both examples are in good agreement with existing experimental values and other theoretical calculations. Possible future developments are discussed.

    10. An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range

      NASA Astrophysics Data System (ADS)

      Gloor, Guy J.; Jackson, George; Blas, Felipe J.; del Río, Elvira Martín; de Miguel, Enrique

      2004-12-01

      A Helmholtz free energy density functional is developed to describe the vapor-liquid interface of associating chain molecules. The functional is based on the statistical associating fluid theory with attractive potentials of variable range (SAFT-VR) for the homogenous fluid [A. Gil-Villegas, A. Galindo, P. J. Whitehead, S. J. Mills, G. Jackson, and A. N. Burgess, J. Chem. Phys. 106, 4168 (1997)]. A standard perturbative density functional theory (DFT) is constructed by partitioning the free energy density into a reference term (which incorporates all of the short-range interactions, and is treated locally) and an attractive perturbation (which incorporates the long-range dispersion interactions). In our previous work [F. J. Blas, E. Martı´n del Rı´o, E. de Miguel, and G. Jackson, Mol. Phys. 99, 1851 (2001); G. J. Gloor, F. J. Blas, E. Martı´n del Rı´o, E. de Miguel, and G. Jackson, Fluid Phase Equil. 194, 521 (2002)] we used a mean-field version of the theory (SAFT-HS) in which the pair correlations were neglected in the attractive term. This provides only a qualitative description of the vapor-liquid interface, due to the inadequate mean-field treatment of the vapor-liquid equilibria. Two different approaches are used to include the correlations in the attractive term: in the first, the free energy of the homogeneous fluid is partitioned such that the effect of correlations are incorporated in the local reference term; in the second, a density averaged correlation function is incorporated into the perturbative term in a similar way to that proposed by Toxvaerd [S. Toxvaerd, J. Chem. Phys. 64, 2863 (1976)]. The latter is found to provide the most accurate description of the vapor-liquid surface tension on comparison with new simulation data for a square-well fluid of variable range. The SAFT-VR DFT is used to examine the effect of molecular chain length and association on the surface tension. Different association schemes (dimerization, straight and

    11. On the choice of the ab initio level of theory for potential energy surface developments.

      PubMed

      Czakó, Gábor; Szabó, István; Telekes, Hajnalka

      2014-01-23

      We test the accuracy of various standard, explicitly correlated F12, and composite ab initio methods with different correlation consistent basis sets for high-dimensional potential energy surface (PES) developments, thereby providing a practical guidance for reaction dynamics studies. Relative potential energies are computed at 15 geometries covering the energy range and configuration space of chemical importance for each of the six prototypical polyatomic reactions, X + CH4 → HX + CH3 [X = F, O, Cl] and X(-) + CH3Y → Y(-) + CH3X [X/Y = F/F, OH/F, F/Cl]. The average accuracies of the Hartree-Fock and MP2 methods are 1500-8000 and 400-1000 cm(-1), respectively. The standard CCSD(T) method provides errors of 900-1400 and 250-450 cm(-1) with aug-cc-pVDZ and aug-cc-pVTZ basis sets, respectively. The explicitly correlated CCSD(T)-F12 method reduces the corresponding errors to about 200 and 100 cm(-1); thus, we recommend using the F12 methods for PES developments. For F12 computations, the cc-pVnZ-F12 [n = D and T] basis sets usually, but not always, perform better than the corresponding aug-cc-pVnZ bases. We do not find clear preference between the F12a and F12b methods for PES developments. Composite methods are advocated instead of standard CCSD(T) because for example, one can obtain CCSD(T)/aug-cc-pVnZ quality results on the expense of MP2/aug-cc-pVnZ [n = T and Q] computations. The post-CCSD(T), the core correlation, and the scalar relativistic effects are found to be ∼100, 80-130, and 10-50 cm(-1), respectively. The all-electron CCSD(T)/aug-cc-pCVnZ relative energies differ from the complete-basis-set limit by about 1000, 300, 100, and 50 cm(-1) for n = D, T, Q, and 5, respectively.

    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. Microscopic theory of dissipation for slowly time-dependent mean field potentials

      NASA Astrophysics Data System (ADS)

      Aleshin, V. P.

      2005-10-01

      We study the dissipation rate Q˙ in systems of nucleons bound by a slowly time-dependent mean-field potential and slightly interacting between themselves. Starting from the many-body linear response formula we evaluate an expression for Q˙ in terms of the pure shell-model quantities and the nucleon-nucleon collision rate Γ. The application of the classical sum rule leads then to an expression for Q˙ in terms of the classical-path integral with the weighting function including Γ. For vanishing Γ this expression reduces to the Koonin-Randrup Knudsen-gas formula. For simplified Skyrme interactions the classical approximation for the Γ itself is obtained. In leptodermous systems the classical-path expression for Q˙ decomposes into the wall formula and the multiple-reflection term owing to incomplete randomization of particle motion between consecutive encounters with the boundary. The mean-free path and temperature dependence of dissipation is analyzed for small-amplitude distortions of spherical cavities.

    14. 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.

    15. 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.

    16. Gadolinium cation (Gd+) reaction with O2: Potential energy surface mapped experimentally and with theory

      NASA Astrophysics Data System (ADS)

      Demireva, Maria; Armentrout, P. B.

      2017-05-01

      Guided ion beam tandem mass spectrometry is used to measure the kinetic energy dependent cross sections for reactions of the lanthanide metal gadolinium cation (Gd+) and GdO+ with O2 and for collision-induced dissociation (CID) of GdO2+ with Xe. Gd+ reacts with O2 in an exothermic and barrierless reaction to form GdO+ and O. GdO2+ is also formed in this reaction, but this product ion is formed in a sequential reaction, as verified by pressure dependent measurements and comparison with the results for the reaction of GdO+ with O2. The CID experiments of GdO2+ indicate the presence of two GdO2+ precursor ion populations, assigned to a weakly bound oxygen molecule adduct (Gd+-O2) and an inserted cyclic Gd+ dioxide species (O-Gd+-O). Analysis of the resulting product ion cross sections yields bond dissociation energies (BDEs, D0) for Gd+-O2 and OGd+-O, where the latter BDE is also independently measured in an exchange reaction between GdO+ and O2. The CID experiments also provide the energy of the barrier for the rearrangement of the Gd+-O2 adduct to the inserted O-Gd+-O structure (as identified by loss of a single oxygen atom). The thermochemistry measured here yields D0(OGd+-O) = 2.86 ± 0.08 eV, D0(Gd+-O2) = 0.75 ± 0.11 eV, and a barrier height relative to Gd+-O2 of 0.31 ± 0.07 eV. These data are sufficient to characterize in some detail the potential energy surface of the Gd+ reaction with O2 entirely from experiment. Theoretical calculations are performed for comparison with the experimental energetics and for further insight into the reaction mechanisms.

    17. Gadolinium cation (Gd(+)) reaction with O2: Potential energy surface mapped experimentally and with theory.

      PubMed

      Demireva, Maria; Armentrout, P B

      2017-05-07

      Guided ion beam tandem mass spectrometry is used to measure the kinetic energy dependent cross sections for reactions of the lanthanide metal gadolinium cation (Gd(+)) and GdO(+) with O2 and for collision-induced dissociation (CID) of GdO2(+) with Xe. Gd(+) reacts with O2 in an exothermic and barrierless reaction to form GdO(+) and O. GdO2(+) is also formed in this reaction, but this product ion is formed in a sequential reaction, as verified by pressure dependent measurements and comparison with the results for the reaction of GdO(+) with O2. The CID experiments of GdO2(+) indicate the presence of two GdO2(+) precursor ion populations, assigned to a weakly bound oxygen molecule adduct (Gd(+)-O2) and an inserted cyclic Gd(+) dioxide species (O-Gd(+)-O). Analysis of the resulting product ion cross sections yields bond dissociation energies (BDEs, D0) for Gd(+)-O2 and OGd(+)-O, where the latter BDE is also independently measured in an exchange reaction between GdO(+) and O2. The CID experiments also provide the energy of the barrier for the rearrangement of the Gd(+)-O2 adduct to the inserted O-Gd(+)-O structure (as identified by loss of a single oxygen atom). The thermochemistry measured here yields D0(OGd(+)-O) = 2.86 ± 0.08 eV, D0(Gd(+)-O2) = 0.75 ± 0.11 eV, and a barrier height relative to Gd(+)-O2 of 0.31 ± 0.07 eV. These data are sufficient to characterize in some detail the potential energy surface of the Gd(+) reaction with O2 entirely from experiment. Theoretical calculations are performed for comparison with the experimental energetics and for further insight into the reaction mechanisms.

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

      PubMed

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

      2011-12-01

      We report a detailed study, using state-of-the-art simulation and theoretical methods, of the effective (depletion) potential between a pair of big hard spheres immersed in a reservoir of much smaller hard spheres, the size disparity being measured by the ratio of diameters q ≡ σ(s)/σ(b). Small particles are treated grand canonically, their influence being parameterized in terms of their packing fraction in the reservoir η(s)(r). Two Monte Carlo simulation schemes--the geometrical cluster algorithm, and staged particle insertion--are deployed to obtain accurate depletion potentials for a number of combinations of q ≤ 0.1 and η(s)(r). After applying corrections for simulation finite-size effects, the depletion potentials are compared with the prediction of new density functional theory (DFT) calculations based on the insertion trick using the Rosenfeld functional and several subsequent modifications. While agreement between the DFT and simulation is generally good, significant discrepancies are evident at the largest reservoir packing fraction accessible to our simulation methods, namely, η(s)(r) = 0.35. These discrepancies are, however, small compared to those between simulation and the much poorer predictions of the Derjaguin approximation at this η(s)(r). The recently proposed morphometric approximation performs better than Derjaguin but is somewhat poorer than DFT for the size ratios and small-sphere packing fractions that we consider. The effective potentials from simulation, DFT, and the morphometric approximation were used to compute the second virial coefficient B(2) as a function of η(s)(r). Comparison of the results enables an assessment of the extent to which DFT can be expected to correctly predict the propensity toward fluid-fluid phase separation in additive binary hard-sphere mixtures with q ≤ 0.1. In all, the new simulation results provide a fully quantitative benchmark for assessing the relative accuracy of theoretical approaches for

    19. Local self-consistent Ornstein-Zernike integral equation theory and application to a generalized Lennard-Jones potential.

      PubMed

      Zhou, Shiqi

      2010-09-09

      Local self-consistent Ornstein-Zernike (OZ) integral equation theory (IET) provides a rapid and easy route for obtaining independently thermodynamic and structural information for a single state point. Because of neglect of information of neighboring state points in determining a self-consistent adjustable parameter performance of the local self-consistent OZ IET is somewhat vulnerable and worthy of intensive investigation. For this reason, we have performed Monte Carlo simulations to obtain thermodynamic and structural properties of fluid with a generalized Lennard-Jones potential, and the present simulation results are employed to verify the quality of a local version of a recently developed global self-consistent OZ IET and a local expression for computation of excess chemical potential directly from the structural functions of the state point of interest. Comprehensive comparison and analysis demonstrate the following (i) the present local self-consistent OZ IET performs quite well for calculation of pressure and excess internal energy; (ii) using the same structural functions from the present local self-consistent OZ IET, the previously derived local expression by the present author has by and large the same accuracy in calculating the excess chemical potential as an exact virial formula for the pressure; (iii) although the excellent performance exhibited for the above thermodynamic quantities persists to very low temperature and very short-ranged potential and remains even in the liquid-solid coexistence region, the excess Helmholtz free energy calculated from the pressure and excess chemical potential shows evident inaccuracy for a density-temperature combination deep in the liquid-solid coexistence region, and this makes it necessary to derive a local formulation for the excess free energy.

    20. 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.

    1. 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.

      2013-10-03

      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. Additionally, the CSP is able to enhance the particle reflection upstream to produce a stronger intensity spike at the shock front. Lastly, we conclude that the CSP is a non-negligible factor that affects the dynamics of PUIs at shocks.

    2. The role of cross-shock potential on pickup ion shock acceleration in the framework of focused transport theory

      DOE PAGES

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

      2013-10-03

      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 withmore » 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. Additionally, the CSP is able to enhance the particle reflection upstream to produce a stronger intensity spike at the shock front. Lastly, we conclude that the CSP is a non-negligible factor that affects the dynamics of PUIs at shocks.« less

    3. Potential theory method for 3D crack and contact problems of multi-field coupled media: a survey.

      PubMed

      Chen, Wei-qiu; Ding, Hao-jiang

      2004-09-01

      This paper presents an overview of the recent progress of potential theory method in the analysis of mixed boundary value problems mainly stemming from three-dimensional crack or contact problems of multi-field coupled media. This method was used to derive a series of exact three dimensional solutions which should be of great theoretical significance because most of them usually cannot be derived by other methods such as the transform method and the trial-and-error method. Further, many solutions are obtained in terms of elementary functions that enable us to treat more complicated problems easily. It is pointed out here that the method is usually only applicable to media characterizing transverse isotropy, from which, however, the results for the isotropic case can be readily obtained.

    4. Time-Local Equation for the Exact Optimized Effective Potential in Time-Dependent Density Functional Theory

      NASA Astrophysics Data System (ADS)

      Liao, Sheng-Lun; Ho, Tak-San; Rabitz, Herschel; Chu, Shih-I.

      2017-06-01

      A long-standing challenge in the time-dependent density functional theory is to efficiently solve the exact time-dependent optimized effective potential (TDOEP) integral equation derived from orbital-dependent functionals, especially for the study of nonadiabatic dynamics in time-dependent external fields. In this Letter, we formulate a completely equivalent time-local TDOEP equation that admits a unique real-time solution in terms of time-dependent Kohn-Sham and effective memory orbitals. The time-local formulation is numerically implemented, with the incorporation of exponential memory loss to address the unaccounted for correlation component in the exact-exchange-only functional, to enable the study of the many-electron dynamics of a one-dimensional hydrogen chain. It is shown that the long time behavior of the electric dipole converges correctly and the zero-force theorem is fulfilled in the current implementation.

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

      PubMed Central

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

      2009-01-01

      The HIV/AIDS pandemic continues to challenge the African American community with disproportionate rates of infection, particularly among young women ages 25 to 34 years. Development of a preventive HIV vaccine may bring a substantial turning point in this health crisis. Engagement of the African American community is necessary to improve awareness of the effort and favorably influence attitudes and referent norms. The Theory of Reasoned Action (TRA) may be a useful framework for exploration of community engagement outcomes including future attendance, community mobilization, and study participation. Within the context of HIV vaccine outreach, we conducted a cross-sectional survey in early 2007 with 175 African-American adults (≥ 18 years). Confirmatory factor analysis and structural equation modeling were performed and the findings support the potential of the model in understanding behavioral intentions toward HIV vaccine research. PMID:20686675

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

      PubMed

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

      2007-01-01

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

    7. 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.

    8. Applying and advancing behavior change theories and techniques in the context of a digital health revolution: proposals for more effectively realizing untapped potential.

      PubMed

      Moller, Arlen C; Merchant, Gina; Conroy, David E; West, Robert; Hekler, Eric; Kugler, Kari C; Michie, Susan

      2017-02-01

      As more behavioral health interventions move from traditional to digital platforms, the application of evidence-based theories and techniques may be doubly advantageous. First, it can expedite digital health intervention development, improving efficacy, and increasing reach. Second, moving behavioral health interventions to digital platforms presents researchers with novel (potentially paradigm shifting) opportunities for advancing theories and techniques. In particular, the potential for technology to revolutionize theory refinement is made possible by leveraging the proliferation of "real-time" objective measurement and "big data" commonly generated and stored by digital platforms. Much more could be done to realize this potential. This paper offers proposals for better leveraging the potential advantages of digital health platforms, and reviews three of the cutting edge methods for doing so: optimization designs, dynamic systems modeling, and social network analysis.

    9. Nested Markov chain Monte Carlo sampling of a density functional theory potential: equilibrium thermodynamics of dense fluid nitrogen.

      PubMed

      Coe, Joshua D; Sewell, Thomas D; Shaw, M Sam

      2009-08-21

      An optimized variant of the nested Markov chain Monte Carlo [n(MC)(2)] method [J. Chem. Phys. 130, 164104 (2009)] is applied to fluid N(2). In this implementation of n(MC)(2), isothermal-isobaric (NPT) ensemble sampling on the basis of a pair potential (the "reference" system) is used to enhance the efficiency of sampling based on Perdew-Burke-Ernzerhof density functional theory with a 6-31G(*) basis set (PBE6-31G(*), the "full" system). A long sequence of Monte Carlo steps taken in the reference system is converted into a trial step taken in the full system; for a good choice of reference potential, these trial steps have a high probability of acceptance. Using decorrelated samples drawn from the reference distribution, the pressure and temperature of the full system are varied such that its distribution overlaps maximally with that of the reference system. Optimized pressures and temperatures then serve as input parameters for n(MC)(2) sampling of dense fluid N(2) over a wide range of thermodynamic conditions. The simulation results are combined to construct the Hugoniot of nitrogen fluid, yielding predictions in excellent agreement with experiment.

    10. 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.

    11. 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.

    12. Effective medium theory based analytical models for the potential and field distributions in arrays of nanoscale junctions

      NASA Astrophysics Data System (ADS)

      Gurugubelli, Vijaya Kumar; Karmalkar, Shreepad

      2017-07-01

      Recently, we developed an Effective Medium Theory (EMT) for the Space-Charge Region electrostatics of Schottky and p-n junctions in arrays of nanofilms (NFs), nanowires, and nanotubes in a dielectric ambient and gave formulas for their junction depletion width and screening length characterizing the space-charge tail. In the present work, we develop this EMT further and derive simple formulas for the potential and field distributions in the semiconductor and dielectric media of the array. The formulas derived are validated with numerical simulations. It is shown that the potential and field distributions perpendicular to the junction plane in the array correspond to those in a bulk junction with an effective semiconductor medium, whose permittivity and doping are their weighted averages over the cross-sectional areas of the semiconductor and dielectric; the shapes of the cross-sections are immaterial. We also analyze a single NF junction, treating it as a limiting case of an array, and obtain the following key results. For negligible film thickness, the depletion width depends linearly on applied voltage and inverse of doping; the peak electric field depends linearly on doping and inverse of ambient permittivity and varies very gradually with applied voltage. These features of a thin film junction are remarkably different from the bulk junction, wherein the depletion width and peak field have a square-root dependence on applied voltage.

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

      PubMed

      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.

    14. Coseismic changes of gravitational potential energy induced by global earthquakes based on spherical-Earth elastic dislocation theory

      NASA Astrophysics Data System (ADS)

      Xu, Changyi; Chao, B. Fong

      2017-05-01

      We compute the coseismic gravitational potential energy Eg change using the spherical-Earth elastic dislocation theory and either the fault model treated as a point source or the finite fault model. The rate of the accumulative Eg loss produced by historical earthquakes from 1976 to 2016 (about 42,000 events) using the Global Centroid Moment Tensor Solution catalogue is estimated to be on the order of -2.1 × 1020 J/a, or -6.7 TW (1 TW = 1012 W), amounting to 15% in the total terrestrial heat flow. The energy loss is dominated by the thrust faulting, especially the megathrust earthquakes such as the 2004 Sumatra earthquake (Mw 9.0) and the 2011 Tohoku-Oki earthquake (Mw 9.1). It is notable that the very deep focus events, the 1994 Bolivia earthquake (Mw 8.2) and the 2013 Okhotsk earthquake (Mw 8.3), produced significant overall coseismic Eg gain according to our calculation. The accumulative coseismic Eg is mainly lost in the mantle of the Earth and also lost in the core of the Earth but with a relatively smaller magnitude. By contrast, the crust of the Earth gains gravitational potential energy cumulatively because of the coseismic deformations. We further investigate the tectonic signature in the coseismic crustal Eg changes in some complex tectonic zone, such as Taiwan region and the northeastern margin of the Tibetan Plateau. We found that the coseismic Eg change is consistent with the regional tectonic character.

    15. Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach.

      PubMed

      Sun, Y Y; Kim, Yong-Hyun; Lee, Kyuho; Zhang, S B

      2008-10-21

      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.

    16. 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.

    17. 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.

    18. Examining the potential contribution of social theory to developing and supporting Australian Indigenous-mainstream health service partnerships.

      PubMed

      Haynes, Emma; Taylor, Kate P; Durey, Angela; Bessarab, Dawn; Thompson, Sandra C

      2014-09-20

      The substantial gap in life expectancy between Indigenous and non-Indigenous Australians has been slow to improve, despite increased dedicated funding. Partnerships between Australian Indigenous and mainstream Western biomedical organisations are recognised as crucial to improved Indigenous health outcomes. However, these partnerships often experience challenges, particularly in the context of Australia's race and political relations. We examined the relevant literature in order to identify the potential role for social theory and theoretical models in developing and maintaining intercultural partnerships. Having identified relevant theoretical models, terms and possible key words, a range of databases were searched and relevant articles selected for inclusion. An integrative approach brought together theoretical models and practical considerations about working in partnership, to inform our analysis of the literature. Considering partnerships between Australian Indigenous and mainstream health organisations as 'bi-cultural' is simplistic: rather they are culturally diverse across social and professional levels. As such, partnerships between Australian Indigenous and mainstream health organisations may be better conceptualised as 'intercultural', operating across diverse and shifting cultural frames of reference. Theories identified by this review as useful to guide partnerships include power relations, reflexivity and dialogue, borders and strangeness and the intercultural or third space. This paper examines how these theoretical approaches can develop understanding and improve intercultural engagement between mainstream and Australian Indigenous partners in healthcare. Rather than viewing partnerships merely as arrangements between disembodied entities, sometimes contractual in nature, they are better seen as activities between people and organisations and essentially dependent on relationships, occurring in an intercultural space that is complex, dynamic and

    19. High magnetic field theory for the local density of states in graphene with smooth arbitrary potential landscapes

      NASA Astrophysics Data System (ADS)

      Champel, Thierry; Florens, Serge

      2010-07-01

      We study theoretically the energy and spatially resolved local density of states (LDoS) in graphene at high perpendicular magnetic field. For this purpose, we extend from the Schrödinger to the Dirac case a semicoherent-state Green’s-function formalism, devised to obtain in a quantitative way the lifting of the Landau-level degeneracy in the presence of smooth confinement and smooth disordered potentials. Our general technique, which rigorously describes quantum-mechanical motion in a magnetic field beyond the semiclassical guiding center picture of vanishing magnetic length (both for the ordinary two-dimensional electron gas and graphene), is connected to the deformation (Weyl) quantization theory in phase space developed in mathematical physics. For generic quadratic potentials of either scalar (i.e., electrostatic) or mass (i.e., associated with coupling to the substrate) types, we exactly solve the regime of large magnetic field (yet at finite magnetic length, formally, this amounts to considering an infinite Fermi velocity) where Landau-level mixing becomes negligible. Hence, we obtain a closed-form expression for the graphene Green’s function in this regime, providing analytically the discrete energy spectra for both cases of scalar and mass parabolic confinement. Furthermore, the coherent-state representation is shown to display a hierarchy of local energy scales ordered by powers of the magnetic length and successive spatial derivatives of the local potential, which allows one to devise controlled approximation schemes at finite temperature for arbitrary and possibly disordered potential landscapes. As an application, we derive general analytical nonperturbative expressions for the LDoS, which may serve as a good starting point for interpreting experimental studies. For instance, we are able to account for many puzzling features of the LDoS recently observed by high magnetic field scanning tunneling spectroscopy experiments on graphene, such as a

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

      NASA Astrophysics Data System (ADS)

      Bardhan, Jaydeep P.; Knepley, Matthew G.

      2012-01-01

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

    1. A Hückel source-sink-potential theory of Pauli spin blockade in molecular electronic devices

      NASA Astrophysics Data System (ADS)

      Pickup, Barry T.; Fowler, Patrick W.; Sciriha, Irene

      2016-11-01

      This paper shows how to include Pauli (exclusion principle) effects within a treatment of ballistic molecular conduction that uses the tight-binding Hückel Hamiltonian and the source-sink-potential (SSP) method. We take into account the many-electron ground-state of the molecule and show that we can discuss ballistic conduction for a specific molecular device in terms of four structural polynomials. In the standard one-electron picture, these are characteristic polynomials of vertex-deleted graphs, with spectral representations in terms of molecular-orbital eigenvectors and eigenvalues. In a more realistic many-electron picture, the spectral representation of each polynomial is retained but projected into the manifold of unoccupied spin-orbitals. Crucially, this projection preserves interlacing properties. With this simple reformulation, selection rules for device transmission, expressions for overall transmission, and partition of transmission into bond currents can all be mapped onto the formalism previously developed. Inclusion of Pauli spin blockade, in the absence of external perturbations, has a generic effect (suppression of transmission at energies below the Fermi level) and specific effects at anti-bonding energies, which can be understood using our previous classification of inert and active shells. The theory predicts the intriguing phenomenon of Pauli perfect reflection whereby, once a critical electron count is reached, some electronic states of devices can give total reflection of electrons at all energies.

    2. Density-functional theory of spherical electric double layers and zeta potentials of colloidal particles in restricted-primitive-model electrolyte solutions.

      PubMed

      Yu, Yang-Xin; Wu, Jianzhong; Gao, Guang-Hua

      2004-04-15

      A density-functional theory is proposed to describe the density profiles of small ions around an isolated colloidal particle in the framework of the restricted primitive model where the small ions have uniform size and the solvent is represented by a dielectric continuum. The excess Helmholtz energy functional is derived from a modified fundamental measure theory for the hard-sphere repulsion and a quadratic functional Taylor expansion for the electrostatic interactions. The theoretical predictions are in good agreement with the results from Monte Carlo simulations and from previous investigations using integral-equation theory for the ionic density profiles and the zeta potentials of spherical particles at a variety of solution conditions. Like the integral-equation approaches, the density-functional theory is able to capture the oscillatory density profiles of small ions and the charge inversion (overcharging) phenomena for particles with elevated charge density. In particular, our density-functional theory predicts the formation of a second counterion layer near the surface of highly charged spherical particle. Conversely, the nonlinear Poisson-Boltzmann theory and its variations are unable to represent the oscillatory behavior of small ion distributions and charge inversion. Finally, our density-functional theory predicts charge inversion even in a 1:1 electrolyte solution as long as the salt concentration is sufficiently high.

    3. Impulse and constraint: perspectives from personality psychology, convergence with theory in other areas, and potential for integration.

      PubMed

      Carver, Charles S

      2005-01-01

      A behavioral dimension of impulse versus constraint has long been observed by personality psychologists. This article begins by reviewing processes underlying this dimension from the perspectives of several personality theories. Some cases of constraint reflect inhibition due to anxiety, but some theories suggest other roots for constraint. Theories from developmental psychology accommodate both possibilities by positing 2 sorts of control over action. These modes of influence strongly resemble those predicated in some personality theories and also 2 modes of function that are asserted by some cognitive and social psychological theories. Several further literatures are considered, to which 2-mode models seem to contribute meaningfully. The article closes by addressing questions raised by these ideas, including whether the issue of impulse versus constraint applies to avoidance as well as to approach.

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

      PubMed

      Wang, Min; Ma, Haifen

      2016-08-01

      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.

    5. 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. © 2013 John Wiley & Sons Ltd.

    6. Phase equilibrium of liquid mixtures: Experimental and modeled data using statistical associating fluid theory for potential of variable range approach

      NASA Astrophysics Data System (ADS)

      Giner, Beatriz; Bandrés, Isabel; Carmen López, M.; Lafuente, Carlos; Galindo, Amparo

      2007-10-01

      A study of the phase equilibrium (experimental and modeled) of mixtures formed by a cyclic ether and haloalkanes has been derived. Experimental data for the isothermal vapor liquid equilibrium of mixtures formed by tetrahydrofuran and tetrahydropyran and isomeric chlorobutanes at temperatures of 298.15, 313.15, and 328.15K are presented. Experimental results have been discussed in terms of both molecular characteristics of pure compounds and potential intermolecular interaction between them using thermodynamic information of the mixtures obtained earlier. The statistical associating fluid theory for potential of variable range (SAFT-VR) approach together with standard combining rules without adjustable parameters has been used to model the phase equilibrium. Good agreement between experiment and the prediction is found with such a model. Mean absolute deviations for pressures are of the order of 1kPa, while less than 0.013mole fraction for vapor phase compositions. In order to improve the results obtained, a new modeling has been carried out by introducing a unique transferable parameter kij, which modifies the strength of the dispersion interaction between unlike components in the mixtures, and is valid for all the studied mixtures being not temperature or pressure dependent. This parameter together with the SAFT-VR approach provides a description of the vapor-liquid equilibrium of the mixtures that is in excellent agreement with the experimental data for most cases. The absolute deviations are of the order of 0.005mole fraction for vapor phase compositions and less than 0.3kPa for pressure, excepting for mixtures containing 2-chloro-2-methylpropane which deviations for pressure are larger. Results obtained in this work in the modeling of the phase equilibrium with the SAFT-VR equation of state have been compared to the ones obtained in a previous study when the approach was used to model similar mixtures with clear differences in the thermodynamic behavior. We

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

      PubMed

      Zhao, Meng; Anderson, Alfred B

      2016-02-18

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

    8. 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.

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

      NASA Astrophysics Data System (ADS)

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

      2000-04-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2000-02-01

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

    11. 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.

    12. Potential Role of Energy Band Theory in Finite Solids and in Resonant Phenomena Involving Metal-Induced Fusion and the Fleischmann-Pons Effect

      NASA Astrophysics Data System (ADS)

      Chubb, Scott

      2009-03-01

      Considerable confusion occurred from a speculative conjecture that Talbot Chubb and I suggested in 1989, concerning the potential role of conventional energy band theory in the ``cold fusion'' claims, suggested by Fleischmann and Pons.ootnotetextDavid Lindley, Nature 344, 375 (1990).. Two important reasons for this are related to: 1. Misconceptions, about what was taking place in the experiments, and 2. Limitations of conventional energy band theory. In particular, Talbot Chubb and I proposed the idea that deuterium nuclei (deuterons) could occupy energy band states or have overlap with these kinds of states with ``unforeseen'' consequences, including, the possibility of nuclear fusion. Conventional energy band theory has limitations, associated with the underlying quantum mechanics. Talbot Chubb and I have investigated an important problem, relating to extending conventional energy band theory, as it applies to infinitely-repeating ordered crystals, to finite crystal lattices, where energy band theory can be re-expressed more precisely through resonant or nearly-resonant effects and the ``conventional'' Coulomb Barrier problem of fusion can be replaced by a considerably richer problem.

    13. 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.…

    14. 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.…

    15. Density functional theory of liquid crystals and surface anchoring: hard Gaussian overlap-sphere and hard Gaussian overlap-surface potentials.

      PubMed

      Avazpour, A; Avazpour, L

      2010-12-28

      This article applies the density functional theory to confined liquid crystals, comprised of ellipsoidal shaped particles interacting through the hard Gaussian overlap (HGO) potential. The extended restricted orientation model proposed by Moradi and co-workers [J. Phys.: Condens. Matter 17, 5625 (2005)] is used to study the surface anchoring. The excess free energy is calculated as a functional expansion of density around a reference homogeneous fluid. The pair direct correlation function (DCF) of a homogeneous HGO fluid is approximated, based on the optimized sum of Percus-Yevick and Roth DCF for hard spheres; the anisotropy introduced by means of the closest approach parameter, the expression proposed by Marko [Physica B 392, 242 (2007)] for DCF of HGO, and hard ellipsoids were used. In this study we extend an our previous work [Phys. Rev. E 72, 061706 (2005)] on the anchoring behavior of hard particle liquid crystal model, by studying the effect of changing the particle-substrate contact function instead of hard needle-wall potentials. We use the two particle-surface potentials: the HGO-sphere and the HGO-surface potentials. The average number density and order parameter profiles of a confined HGO fluid are obtained using the two particle-wall potentials. For bulk isotropic liquid, the results are in agreement with the Monte Carlo simulation of Barmes and Cleaver [Phys. Rev. E 71, 021705 (2005)]. Also, for the bulk nematic phase, the theory gives the correct density profile and order parameter between the walls.

    16. Density-functional-theory calculations of the total energies, ionization potentials, and optical response properties with the van Leeuwen-Baerends potential

      NASA Astrophysics Data System (ADS)

      Banerjee, Arup; Harbola, Manoj K.

      1999-11-01

      van Leeuwen and Baerends proposed a Becke-like nonlocal correction to the local-density-approximation (LDA) exchange-correlation potential so that its asymptotic structure becomes exact i.e., -1/r [Phys. Rev. A 49, 2421 (1994)]. They showed that it significantly improves the value of the highest occupied orbital eigenvalue of atoms and molecules. However, the correction is exchangelike in nature. With this in mind, in this paper we investigate how this correction affects the total energies and highest eigenvalues within the exchange-only approximation. We show that the potential also corrects the LDA errors substantially within this approximation, and leads to total energies and high eigenvalues which compare well with their Hartree-Fock counterparts. Improvement in the asymptotic behavior of the potential should also result in better values of the response properties of these systems. We show that with this correction one obtains better estimates, both within the exchange-only approximation and with correlation included, of the linear and nonlinear polarizabilities of inert gas atoms. This is quite significant, since the LDA is known to overestimate the nonlinear polarizabilities of these atoms by roughly 100%. On the other hand, for alkaline-earth atoms the values of polarizabilities obtained with this correction are not satisfactory. Nonetheless, hyperpolarizabilities show a marked improvement over the LDA results.

    17. 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.

    18. A coupled cluster theory with iterative inclusion of triple excitations and associated equation of motion formulation for excitation energy and ionization potential

      NASA Astrophysics Data System (ADS)

      Maitra, Rahul; Akinaga, Yoshinobu; Nakajima, Takahito

      2017-08-01

      A single reference coupled cluster theory that is capable of including the effect of connected triple excitations has been developed and implemented. This is achieved by regrouping the terms appearing in perturbation theory and parametrizing through two different sets of exponential operators: while one of the exponentials, involving general substitution operators, annihilates the ground state but has a non-vanishing effect when it acts on the excited determinant, the other is the regular single and double excitation operator in the sense of conventional coupled cluster theory, which acts on the Hartree-Fock ground state. The two sets of operators are solved as coupled non-linear equations in an iterative manner without significant increase in computational cost than the conventional coupled cluster theory with singles and doubles excitations. A number of physically motivated and computationally advantageous sufficiency conditions are invoked to arrive at the working equations and have been applied to determine the ground state energies of a number of small prototypical systems having weak multi-reference character. With the knowledge of the correlated ground state, we have reconstructed the triple excitation operator and have performed equation of motion with coupled cluster singles, doubles, and triples to obtain the ionization potential and excitation energies of these molecules as well. Our results suggest that this is quite a reasonable scheme to capture the effect of connected triple excitations as long as the ground state remains weakly multi-reference.

    19. 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.

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

      SciTech Connect

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

      2016-01-01

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

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

      SciTech Connect

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

      2003-06-19

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

    2. Areal Theory

      NASA Astrophysics Data System (ADS)

      Curtright, Thomas

      2002-07-01

      New features are described for models with multi-particle area-dependent potentials, in any number of dimensions. The corresponding many-body field theories are investigated for classical configurations. Some explicit solutions are given, and some conjectures are made about chaos in such field theories.

    3. Free vibration, wave propagation and tension analyses of a sandwich micro/nano rod subjected to electric potential using strain gradient theory

      NASA Astrophysics Data System (ADS)

      Arefi, Mohammad; Zenkour, Ashraf M.

      2016-11-01

      Strain gradient theory is used to study free vibration, wave propagation and tension analyses of a sandwich micro/nano rod made of piezoelectric materials under electric potential. The structure is resting on a Pasternak’s foundation medium. Love’s rod model is used for derivation of displacement field. The piezoelectric face sheets are subjected to two-dimensional electric potential including an applied voltage at top of plate and a cosine term along the thickness direction. Hamilton’s principle is used to derive governing equations of motion in terms of axial displacement and electric potential. Three distinct behaviors of the present problem including free vibration, wave propagation and tension analyses are performed. Some important numerical results are presented in detail to capture the effect of materials length scales and applied voltage on the different behaviors of microrod.

    4. 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

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

      PubMed

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

      2015-10-28

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

    6. 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.

    7. 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.

    8. Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method

      NASA Astrophysics Data System (ADS)

      Śmiga, Szymon; Franck, Odile; Mussard, Bastien; Buksztel, Adam; Grabowski, Ireneusz; Luppi, Eleonora; Toulouse, Julien

      2016-10-01

      We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression including the second-order Møller-Plesset correlation contribution. We have implemented a one-parameter version of this OEP-based self-consistent DH scheme using the BLYP density-functional approximation and compared it to the corresponding non-self-consistent DH scheme for calculations on a few closed-shell atoms and molecules. While the OEP-based self-consistency does not provide any improvement for the calculations of ground-state total energies and ionization potentials, it does improve the accuracy of electron affinities and restores the meaning of the LUMO orbital energy as being connected to a neutral excitation energy. Moreover, the OEP-based self-consistent DH scheme provides reasonably accurate exchange-correlation potentials and correlated densities.

    9. 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…

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

      USDA-ARS?s Scientific Manuscript database

      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...

    11. 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…

    12. 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

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

      PubMed

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

      2013-06-14

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

    14. 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.

    15. 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.

    16. 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.

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

      PubMed

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

      2016-01-01

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

    18. 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.

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

      PubMed

      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.

    20. 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.

    1. 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.

    2. 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.

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

      PubMed

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

      2016-05-05

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

    4. 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

    5. Asymptotic correction approach to improving approximate exchange-correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra

      NASA Astrophysics Data System (ADS)

      Casida, Mark E.; Salahub, Dennis R.

      2000-11-01

      The time-dependent density functional theory (TD-DFT) calculation of excitation spectra places certain demands on the DFT exchange-correlation potential, vxc, that are not met by the functionals normally used in molecular calculations. In particular, for high-lying excitations, it is crucial that the asymptotic behavior of vxc be correct. In a previous paper, we introduced a novel asymptotic-correction approach which we used with the local density approximation (LDA) to yield an asymptotically corrected LDA (AC-LDA) potential [Casida, Casida, and Salahub, Int. J. Quantum Chem. 70, 933 (1998)]. The present paper details the theory underlying this asymptotic correction approach, which involves a constant shift to incorporate the effect of the derivative discontinuity (DD) in the bulk region of finite systems, and a spliced asymptotic correction in the large r region. This is done without introducing any adjustable parameters. We emphasize that correcting the asymptotic behavior of vxc is not by itself sufficient to improve the overall form of the potential unless the effect of the derivative discontinuity is taken into account. The approach could be used to correct vxc from any of the commonly used gradient-corrected functionals. It is here applied to the LDA, using the asymptotically correct potential of van Leeuwen and Baerends (LB94) in the large r region. The performance of our AC-LDA vxc is assessed for the calculation of TD-DFT excitation energies for a large number of excitations, including both valence and Rydberg states, for each of four small molecules: N2, CO, CH2O, and C2H4. The results show a significant improvement over those from either the LB94 or the LDA functionals. This confirms that the DD is indeed an important element in the design of functionals. The quality of TDLDA/LB94 and TDLDA/AC-LDA oscillator strengths were also assessed in what we believe to be the first rigorous assessment of TD-DFT molecular oscillator strengths in comparison with

    6. Theory of Frequency-Dependent Polarization of General Planar Electrodes with Zeta Potentials of Arbitrary Magnitude in Ionic Media.

      PubMed

      Scott; Paul; Kaler

      2000-10-15

      Electrode polarization effects have long aggravated the efforts of low frequency analysis, particularly those investigations carried out on biological material or in highly conductive media. Beginning from elementary equations of electrostatics and hydrodynamics, a comprehensive model is devised to account for the screening of a general planar electrode by an ionic double layer. The surface geometry of the planar electrode is left unspecified to include any type of micromachined array. Building on the previous work by DeLacey and White (1982, J. Chem. Soc. Faraday Trans. 2 78, 457) using a variational theorem, we extend their numerical results with compact analytic solutions, analogous to the Debye-Hückel potential for dc systems, but applicable now to dynamic ac experiments. The variational approach generates functions that are not restricted by perturbation expansions or numerical convergence, representing optimal approximations to the exact solutions. Copyright 2000 Academic Press.

    7. The geometric field (gravity) as an electro-chemical potential in a Ginzburg-Landau theory of superconductivity

      NASA Astrophysics Data System (ADS)

      Atanasov, Victor

      2017-07-01

      We extend the superconductor's free energy to include an interaction of the order parameter with the curvature of space-time. This interaction leads to geometry dependent coherence length and Ginzburg-Landau parameter which suggests that the curvature of space-time can change the superconductor's type. The curvature of space-time doesn't affect the ideal diamagnetism of the superconductor but acts as chemical potential. In a particular circumstance, the geometric field becomes order-parameter dependent, therefore the superconductor's order parameter dynamics affects the curvature of space-time and electrical or internal quantum mechanical energy can be channelled into the curvature of space-time. Experimental consequences are discussed.

    8. 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

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

      PubMed

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

      2005-11-01

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

    10. Simulated annealing with restrained molecular dynamics using a flexible restraint potential: theory and evaluation with simulated NMR constraints.

      PubMed Central

      Bassolino-Klimas, D.; Tejero, R.; Krystek, S. R.; Metzler, W. J.; Montelione, G. T.; Bruccoleri, R. E.

      1996-01-01

      A new functional representation of NMR-derived distance constraints, the flexible restraint potential, has been implemented in the program CONGEN (Bruccoleri RE, Karplus M, 1987, Biopolymers 26:137-168) for molecular structure generation. In addition, flat-bottomed restraint potentials for representing dihedral angle and vicinal scalar coupling constraints have been introduced into CONGEN. An effective simulated annealing (SA) protocol that combines both weight annealing and temperature annealing is described. Calculations have been performed using ideal simulated NMR constraints, in order to evaluate the use of restrained molecular dynamics (MD) with these target functions as implemented in CONGEN. In this benchmark study, internuclear distance, dihedral angle, and vicinal coupling constant constraints were calculated from the energy-minimized X-ray crystal structure of the 46-amino acid polypeptide crambin (ICRN). Three-dimensional structures of crambin that satisfy these simulated NMR constraints were generated using restrained MD and SA. Polypeptide structures with extended backbone and side-chain conformations were used as starting conformations. Dynamical annealing calculations using extended starting conformations and assignments of initial velocities taken randomly from a Maxwellian distribution were found to adequately sample the conformational space consistent with the constraints. These calculations also show that loosened internuclear constraints can allow molecules to overcome local minima in the search for a global minimum with respect to both the NMR-derived constraints and conformational energy. This protocol and the modified version of the CONGEN program described here are shown to be reliable and robust, and are applicable generally for protein structure determination by dynamical simulated annealing using NMR data. PMID:8845749

    11. 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

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

      PubMed

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

      2011-04-21

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

    13. Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules based on the statistical associating fluid theory for potentials of variable range.

      PubMed

      Llovell, Fèlix; Galindo, Amparo; Blas, Felipe J; Jackson, George

      2010-07-14

      The statistical associating fluid theory for attractive potentials of variable range (SAFT-VR) density functional theory (DFT) developed by [G. J. Gloor et al., J. Chem. Phys. 121, 12740 (2004)] is revisited and generalized to treat mixtures. The Helmholtz free-energy functional, which is based on the SAFT-VR approach for homogeneous fluids, is constructed by partitioning the free-energy density into a reference term (which incorporates all of the short-range interactions and is treated locally) and an attractive perturbation (which incorporates the long-range dispersion interactions). In this work, two different functionals are compared. In the first, one uses a mean-field version of the theory to treat the long-range dispersive interaction, incorporating an approximate treatment of the effect of the correlations on the attractive energy between the segments by introducing a short-range attractive contribution in the reference term. In the second, one approximates the correlation function of the molecular segments in the inhomogeneous system with that of a homogeneous system for an average density of the two positions, following the ideas proposed by Toxvaerd [S. Toxvaerd, J. Chem. Phys. 64, 2863 (1976)]. The SAFT-VR DFT formalism is then used to study interfacial properties and adsorption phenomena at the interface. A detailed analysis of the influence of the molecular parameters on the surface tension and density/composition profiles of the mixtures is undertaken for binary mixtures of molecules of different chain length, segment diameter, dispersive energy, and attractive range. The effect of the asymmetry of the molecular species on the adsorption phenomena is examined in some depth. The adequacy of the approach is demonstrated by comparing the theoretical predictions with the interfacial properties of some real mixtures. The relative merits of the two approximate free-energy functionals are assessed by examining the vapor-liquid interfacial tension of

    14. Pro-apoptotic activity of BH3-only proteins and BH3 mimetics: from theory to potential cancer therapy.

      PubMed

      Hartman, Mariusz L; Czyz, Malgorzata

      2012-10-01

      The evasion of cancer cells from the induction of cell death pathways results in the resistance of tumor to current treatment modalities. Therefore, the resistance to cell death, one of the hallmarks of cancer, is a major target in the development of new approaches to selectively affect cancer cells. The complex interplay between individual members of Bcl-2 family regulates both cell survival and the mitochondrial pathway of apoptosis by maintaining mitochondrial membrane integrity (anti-apoptotic Bcl-2 subfamily) and by triggering its disruption in response to stress stimuli (Bax-like subfamily). BH3-only proteins, another Bcl-2 subfamily, act either by direct stimulation of pro-apoptotic proteins of the Bax subfamily or by interfering with anti-apoptotic proteins of the Bcl-2 subfamily. Thus, pro-apoptotic BH3 mimetics, thought to function as BH3-only proteins, are expected to improve the effectiveness of cancer treatment. BH3 mimetics could be either natural or synthetic, peptidic or only based on a helical peptide-like scaffold. Experimental and clinical evidence indicates that BH3 mimetics may not be sufficient to cure cancer patients when used as a single agent. BH3 profiling of cancer cells was introduced to better predict the in vivo responsiveness of tumor to BH3 mimetics combined with conventional therapies. In summary, targeting the Bcl-2 proteins is a promising tool with potential to generate new treatment modalities and to complement existing anti-cancer therapies. This review presents the current knowledge on BH3-only proteins and the spectrum of strategies employing BH3 mimetics in preclinical and clinical studies that aim at tumor targeting.

    15. Properties of rectified averaging of an evoked-type signal: theory and application to the vestibular-evoked myogenic potential.

      PubMed

      Colebatch, J G

      2009-11-01

      The properties of rectified averages were investigated using the VEMP (vestibular-evoked myogenic potential) as an example of an evoked-type response. Recordings were made of surface EMG from the sternocleidomastoid (SCM) muscles of six volunteers, unstimulated, at different levels of tonic activation and then in response to clicks of different intensities. The stochastic properties of the surface EMG recorded were shown to be well modelled using a zero mean normal distribution with a standard deviation equivalent to the mean RMS (root mean squared) value (mean residual error variance 0.87%). Assuming a normal distribution, equations were derived for the expected value of both the rectified and RMS average with the addition of constant waveforms of different sizes. A simulation using recorded EMG and added sine waves of different amplitudes demonstrated that the equations predicted the rectified averages accurately. It also confirmed the importance of the relative amplitude of the added signal in determining whether it was detected using rectified averages. The same equations were then applied to actual data consisting of VEMPs of different relative amplitudes recorded from the volunteers. Whilst the signal-to-noise ratio (measured by corrected amplitude) was a major determinant of the nature of the rectified average, consistent deviations were detected between the predicted and actual rectified averages. Deviations from predicted values indicated that the VEMP did not behave simply like a constant signal added to tonic background EMG. A more complicated model, which included temporal jitter as well as inhibition of background EMG during the VEMP, was required to fit the physiological recordings. Rectified averages are sensitive to physiological properties, which are not apparent when using unrectified averages alone. Awareness of the properties of rectified averages should improve their interpretation.

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

      PubMed

      Altrichter, Mariana

      2008-03-01

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

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

      PubMed

      Rahmati, Omid; Melesse, Assefa M

      2016-10-15

      Effective management and sustainable development of groundwater resources of arid and semi-arid environments require monitoring of groundwater quality and quantity. The aim of this paper is to develop a reasonable methodological framework for producing the suitability map for drinking water through the geographic information system, remote sensing and field surveys of the Andimeshk-Dezful, Khozestan province, Iran as a semi-arid region. This study investigated the delineation of groundwater potential zone based on Dempster-Shafer (DS) theory of evidence and evaluate its applicability for groundwater potentiality mapping. The study also analyzed the spatial distribution of groundwater nitrate concentration; and produced the suitability map for drinking water. The study has been carried out with the following steps: i) creation of maps of groundwater conditioning factors; ii) assessment of groundwater occurrence characteristics; iii) creation of groundwater potentiality map (GPM) and model validation; iv) collection and chemical analysis of water samples; v) assessment of groundwater nitrate pollution; and vi) creation of groundwater potentiality and quality map. The performance of the DS was also evaluated using the receiver operating characteristic (ROC) curve method and pumping test data to ensure its generalization ability, which eventually, the GPM showed 87.76% accuracy. The detailed analysis of groundwater potentiality and quality revealed that the 'non acceptable' areas covers an area of about 1479km(2) (60%). The study will provide significant information for groundwater management and exploitation in areas where groundwater is a major source of water and its exploration is critical to support drinking water need. Copyright © 2016 Elsevier B.V. All rights reserved.

    18. 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

    19. 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.

    20. 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.

    1. Sorption of nonionic organic solutes from water to tetraalkylammonium bentonites: Mechanistic considerations and application of the Polanyi-Manes potential theory.

      PubMed

      Fuller, Megan; Smith, James A; Burns, Susan E

      2007-09-15

      This work describes the role of quaternary alkylammonium amendment length on sorption mechanisms of modified bentonites for four nonionic organic compounds; benzene, carbon tetrachloride, TCE, and 1,2-DCB. Tetramethyl to tetrabutyl alkyl amendments were studied and an important mechanistic shift occurred at the propyl chain length for all four solutes studied. Three- and four-carbon-chain functional groups on the ammonium cation resulted in a linear, rather than a curvilinear isotherm. The uptake on tetrapropyl and tetrabutylammonium clays was noncompetitive in binary systems and showed negligible sensitivity to temperature variations, indicating the linear isotherms describe a partitioning uptake mechanism for these organoclays. The adsorptive organoclays (tetramethyl and tetraethylammonium clays) were fit with the Dubinin-Radushkevich equation to investigate the application of the Polanyi-Manes potential theory to organoclay adsorption. It was found that TCE and carbon tetrachloride, with similar physical and chemical characteristics, behaved according to the Polanyi-Manes theory. Benzene showed an anomalously high adsorption volume limit, possibly due to dense packing in the adsorption space or chemisorption to the short chain alkyl groups.

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

      PubMed

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

      2012-01-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2014-09-01

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

    4. Near-infrared spectrum and rotational predissociation dynamics of the He-HF complex from an ab initio symmetry-adapted perturbation theory potential

      NASA Astrophysics Data System (ADS)

      Moszynski, Robert; Jeziorski, Bogumil; van der Avoird, Ad; Wormer, Paul E. S.

      1994-08-01

      Starting from an ab initio symmetry-adapted perturbation theory potential energy surface we have performed converged variational and close-coupling calculations of the bound rovibrational states and of the positions and widths of rotationally predissociating resonances of HeHF and HeDF van der Waals complexes. The energy levels were used to compute transition frequencies in the near-infrared spectra of these complexes corresponding to the simultaneous excitation of vibration and internal rotation in the HF(DF) subunit in the complex. The computed transition energies and other model independent characteristics of the near-infrared spectra are in excellent agreement with the results of high-resolution measurements of Lovejoy and Nesbitt [C. M. Lovejoy and D. J. Nesbitt, J. Chem. Phys. 93, 5387 (1990)]. In particular, the ab initio potential predicts dissociation energies of 7.38 and 7.50 cm-1 for HeHF and HeDF, respectively, in very good agreement with the Lovejoy and Nesbitt results of 7.35 and 7.52 cm-1. The agreement of the observed and calculated linewidths is less satisfactory. We have found, however, that the linewidths are very sensitive to the accuracy of the short-range contribution to the V1(r,R) term in the anisotropic expansion of the potential. By simple scaling of the latter component we have obtained linewidths in very good agreement with the experimental results. We have also found that this scaling introduces a very small (2%) change in the total potential around the van der Waals minimum.

    5. Generating Curriculum Theory Through Grounded Theory Research.

      ERIC Educational Resources Information Center

      Gehrke, Nathalie J.; Parker, Walter C.

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

    6. Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model.

      PubMed

      Huix-Rotllant, Miquel; Filatov, Michael; Gozem, Samer; Schapiro, Igor; Olivucci, Massimo; Ferré, Nicolas

      2013-09-10

      In the quest for a cost-effective level of theory able to describe a large portion of the ground and excited potential energy surfaces of large chromophores, promising approaches are rooted in various approximations to the exact density functional theory (DFT). In the present work, we investigate how generalized Kohn-Sham DFT (GKS-DFT), time-dependent DFT (TDDFT), and spin-restricted ensemble-DFT (REKS) methods perform along three important paths characterizing a model retinal chromophore (the penta-2,4-dieniminium cation) in a region of near-degeneracy (close to a conical intersection) with respect to reference high-level multiconfigurational wave function methods. If GKS-DFT correctly describes the closed-shell charge transfer state, only TDDFT and REKS approaches give access to the open-shell diradical, one which sometimes corresponds to the electronic ground state. It is demonstrated that the main drawback of the usual DFT-based methods lies in the absence of interactions between the charge transfer and the diradicaloid configurations. Hence, we test a new computational scheme based on the State-averaged REKS (SA-REKS) approach, which explicitly includes these interactions into account. The State-Interaction SA-REKS (SI-SA-REKS) method significantly improves on the REKS and the SA-REKS results for the target system. The similarities and differences between DFT and wave function-based approaches are analyzed according to (1) the active space dimensions of the wave function-based methods and (2) the relative electronegativities of the allyl and protonated Schiff base moieties.

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

      NASA Technical Reports Server (NTRS)

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

      1981-01-01

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

    8. Predicting the potentials, solubilities and stabilities of metal-acetylacetonates for non-aqueous redox flow batteries using density functional theory calculations

      SciTech Connect

      Kucharyson, J. F.; Cheng, L.; Tung, S. O.; Curtiss, L. A.; Thompson, L. T.

      2017-01-01

      New active materials are needed to improve the performance and reduce the cost of non-aqueous redox flow batteries (RFBs) for grid-scale energy storage applications. Efforts to develop better performing materials, which have largely been empirical, would benefit from a better understanding of relationships between structural, electronic and RFB-relevant functional properties. This paper focuses on metal-acetylacetonates, a class of metal coordination complexes that has shown promise for use in RFBs, and describes correlations between their experimentally measured standard potentials, solubilities, and stabilities (cycle lifes), and selected chemical, structural and electronic properties determined from Density Functional Theory (DFT) calculations. The training set consisted of 16 complexes including 5 different metals and 11 different substituents on the acetylacetonate ligand. Standard potentials for those compounds were calculated and are in good agreement with experimentally measured results. A predictive equation based on the solvation energies and dipole moments, two easily computed properties, reasonably modeled the experimentally determined solubilities. Importantly, we were able to identify a descriptor for the stability of acetylacetonates. The experimentally determined stability, quantified as the cycle life to a given degree of degradation, correlated with the percentage of the highest occupied (HOMO) or lowest unoccupied molecular orbital (LUMO) on the metal of the complex. This percentage is influenced by the degree of ligand innocence (irreducibility), and complexes with the most innocent ligands yielded the most stable redox reactions. To this end, VO(acetylacetonate)(2) and Fe(acetylacetonate)(3), with nearly 80% of the HOMO and LUMO on the metal, possessed the most stable oxidation and reduction half-reactions, respectively. The structure-function relationships and correlations presented in this paper could be used to predict new, highly soluble

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

      PubMed

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

      2014-08-12

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

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

      NASA Astrophysics Data System (ADS)

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

      2015-02-01

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

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

      PubMed

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

      2015-02-21

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

    12. 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.

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

      NASA Astrophysics Data System (ADS)

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

      2016-01-01

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

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

      DOE PAGES

      Rai, Prashant; Sargsyan, Khachik; Najm, Habib; ...

      2017-03-07

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

    15. A general self-potential model including redox effects, the influence of the Reynolds number, and multi-phase flow. Theory and applications

      NASA Astrophysics Data System (ADS)

      Revil, A.; Linde, N.

      2006-12-01

      We determine the macroscopic transport properties of isotropic microporous media by volume-averaging the local Nernst-Planck and Navier-Stokes equations in non-isothermal conditions incorporating streaming, diffusional, and thermal effects. In porous media, the excess of charge, that counterbalance the charge deficiency of the surface of the minerals, is partitioned between the Gouy-Chapman and the Stern layer. Rather than using Poisson-Boltzmann distributions to describe the ionic concentrations in the pore space of the medium, we rely on Donnan distributions obtained by equating the chemical potentials of the water molecules and ions between a reservoir of ions and the pore space of the medium. The macroscopic Maxwell equations and the macroscopic linear constitutive transport equations are derived in the vicinity of equilibrium assuming that the porous material is deformable. In the vicinity of thermodynamic equilibrium, the cross- coupling phenomena of the macroscopic constitutive equations of transport follow Onsager reciprocity. In addition, all the material properties entering the constitutive equations only depend on two textural properties, the permeability and the electrical formation factor. Extension of this model is then performed incorporating three distinct additional effects (a) extension of the electrokinetic equations at high Reynolds numbers, in the inertial laminar flow regime ; (b) extension of the model to multi-phase flow conditions (under the assumptions that the two fluid phases are continuous), and (3) introduction of electro-redox theory and the development of a fundamental model of bio-battery with application to contaminant plumes. Applications will be discussed shortly regarding (1) fracturing, (2) ground water flow, (c) leakage in embankment dams, and (d) contaminant plumes rich in organic matter (http://www.andre-revil.com).

    16. 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.

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

      PubMed

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

      2016-11-15

      Hydrous ferric arsenate (HFA) is an important arsenic-bearing precipitate in the mining-impacted environment and hydrometallurgical tailings. However, there is no agreement on its local atomic structure. The local structure of HFA was reprobed by employing a full-potential multiple scattering (FPMS) analysis, density functional theory (DFT) calculations, and vibrational spectroscopy. The FPMS simulations indicated that the coordination number of the As-Fe, Fe-As, or both in HFA was approximately two. The DFT calculations constructed a structure of HFA with the formula of Fe(HAsO4)x(H2AsO4)1-x(OH)y·zH2O. The presence of protonated arsenate in HFA was also evidenced by vibrational spectroscopy. The As and Fe K-edge X-ray absorption near-edge structure spectra of HFA were accurately reproduced by FPMS simulations using the chain structure, which was also a reasonable model for extended X-Ray absorption fine structure fitting. The FPMS refinements indicated that the interatomic Fe-Fe distance was approximately 5.2 Å, consistent with that obtained by Mikutta et al. (Environ. Sci. Technol. 2013, 47 (7), 3122-3131) using wavelet analysis. All of the results suggested that HFA was more likely to occur as a chain with AsO4 tetrahedra and FeO6 octahedra connecting alternately in an isolated bidentate-type fashion. This finding is of significance for understanding the fate of arsenic and the formation of ferric arsenate minerals in an acidic environment.

    18. 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…

    19. 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…

    20. Computational analysis of the potential energy surfaces of glycerol in the gas and aqueous phases: effects of level of theory, basis set, and solvation on strongly intramolecularly hydrogen-bonded systems.

      PubMed

      Callam, C S; Singer, S J; Lowary, T L; Hadad, C M

      2001-11-28

      The 126 possible conformations of 1,2,3-propanetriol (glycerol) have been studied by ab initio molecular orbital and density functional theory calculations in the gas and aqueous phases at multiple levels of theory and basis sets. The partial potential energy surface for glycerol as well as an analysis of the conformational properties and hydrogen-bonding trends in both phases have been obtained. In the gas phase at the G2(MP2) and CBS-QB3 levels of theory, the important, low-energy conformers are structures 100 and 95. In the aqueous phase at the SM5.42/HF/6-31G* level of theory, the lowest energy conformers are structures 95 and 46. Boltzmann distributions have been determined from these high-level calculations, and good agreement is observed when these distributions are compared to the available experimental data. These calculations indicate that the enthalpic and entropic contributions to the Gibbs free energy are important for an accurate determination of the conformational and energetic preferences of glycerol. Different levels of theory and basis sets were used in order to understand the effects of nonbonded interactions (i.e., intramolecular hydrogen bonding). The efficiency of basis set and level of theory in dealing with the issue of intramolecular hydrogen bonding and reproducing the correct energetic and geometrical trends is discussed, especially with relevance to practical computational methods for larger polyhydroxylated compounds, such as oligosaccharides.

    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. Geographical Theories.

      ERIC Educational Resources Information Center

      Golledge, Reginald G.

      1996-01-01

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

    3. [Properties of extracellular monosynaptic potential of a single afferent in the light of the theory of dendrites with N-shaped volt-ampere characteristics].

      PubMed

      Gutman, A M; Kuras, A V; Khusainovene, N P

      1989-01-01

      In the frog tectum mass extracellular monosynaptic PSP of the set of synapses of one individual afferent--the quantum of EEG--was registered. Using the electrical threshold stimulation of the retina we noticed a large pair facilitation. The radial decline of the facilitated quantum of EEG was measured in order to check the conclusions of the dendritic theory which postulates the N-shaped current-voltage characteristic of the membrane. Therefore, we synchronously derived conditional and test quanta of EEG in the centre and 40-60 microns peripherally of terminal axonal arborization. In a half of the experiments the test quantum of EEG twice as large as the conditional one radially declined 25% less. The half-width and rise-time of the test quantum of EEG were longer as compared with the conditional one, especially in the peripheric derivation, the difference being about 1 ms. The totality of our results agrees with the concept of electrically excitable inward current in non-synaptic membrane of the apical dendrites in the tectum. The current is predicted by the theory of the N-shaped current-voltage characteristic of dendrites.

    4. Educational Theory

      ERIC Educational Resources Information Center

      Schubert, Leo

      1973-01-01

      Briefly describes two antagonistic learning theories: the Association Theory proposed by Skinner and the Field or Cognitive Theory supported by Piaget. Suggests the need for consistency in theoretical approach in the teaching of science at the college level. (JR)

    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.

    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. 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.

    8. 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.

    9. Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics

      NASA Astrophysics Data System (ADS)

      Le, Jiabo; Iannuzzi, Marcella; Cuesta, Angel; Cheng, Jun

      2017-07-01

      We develop a computationally efficient scheme to determine the potentials of zero charge (PZC) of metal-water interfaces with respect to the standard hydrogen electrode. We calculate the PZC of Pt(111), Au(111), Pd(111) and Ag(111) at a good accuracy using this scheme. Moreover, we find that the interface dipole potentials are almost entirely caused by charge transfer from water to the surfaces, the magnitude of which depends on the bonding strength between water and the metals, while water orientation hardly contributes at the PZC conditions.

    10. An investigation of surface reconstruction from binocular disparity based on standard regularization theory: comparison between "membrane" and "thin-plate" potential energy models.

      PubMed

      Shiraiwa, Aya; Hayashi, Takefumi

      2011-08-01

      Visible surfaces of three-dimensional objects are reconstructed from two-dimensional retinal images in the early stages of human visual processing. In the computational model of surface reconstruction based on the standard regularization theory, an energy function is minimized. Two types of model have been proposed, called "membrane" and "thin-plate" after their function formulas, in which the first or the second derivative of depth information is used. In this study, the threshold of surface reconstruction from binocular disparity was investigated using a sparse random dot stereogram, and the predictive accuracy of these models was evaluated. It was found that the thin-plate model reconstructed surfaces more accurately than the membrane model and showed good agreement with experimental results. The likelihood that these models imitate human processing of visual information is discussed in terms of the size of receptive fields in the visual pathways of the human cortex.

    11. The substitution reactions RH + O 2 → RO 2 + H: transition state theory calculations based on the ab initio and DFT potential energy surface

      NASA Astrophysics Data System (ADS)

      Bogdanchikov, G. A.; Baklanov, A. V.; Parker, D. H.

      2004-02-01

      The new class of substitution reactions with oxygen molecule as an agent has been studied by combination of quantum chemistry calculation and transition state theory (TST). The 'inversion substitution' processes RH + O 2 → RO 2 + H (R=CH 3 and SiH 3) have been investigated. The energy for the stationary points (reagents, products and transition states) on the reaction coordinate has been calculated by G2M(CC,MP2) method and rate constants have been calculated within TST approach. The results show that in methane case the reaction considered (CH 4 + O 2 → CH 3O 2 + H) does not compete with generally accepted mechanism (CH 4 + O 2 → CH 3 + HO 2), but it does at elevated temperature in silane case.

    12. 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

    13. Vertical motion of a charged colloidal particle near an AC polarized electrode with a nonuniform potential distribution: theory and experimental evidence.

      PubMed

      Fagan, Jeffrey A; Sides, Paul J; Prieve, Dennis C

      2004-06-08

      Electroosmotic flow in the vicinity of a colloidal particle suspended over an electrode accounts for observed changes in the average height of the particle when the electrode passes alternating current at 100 Hz. The main findings are (1) electroosmotic flow provides sufficient force to move the particle and (2) a phase shift between the purely electrical force on the particle and the particle's motion provides evidence of an E2 force acting on the particle. The electroosmotic force in this case arises from the boundary condition applied when faradaic reactions occur on the electrode. The presence of a potential-dependent electrode reaction moves the likely distribution of electrical current at the electrode surface toward uniform current density around the particle. In the presence of a particle the uniform current density is associated with a nonuniform potential; thus, the electric field around the particle has a nonzero radial component along the electrode surface, which interacts with unbalanced charge in the diffuse double layer on the electrode to create a flow pattern and impose an electroosmotic-flow-based force on the particle. Numerical solutions are presented for these additional height-dependent forces on the particle as a function of the current distribution on the electrode and for the time-dependent probability density of a charged colloidal particle near a planar electrode with a nonuniform electrical potential boundary condition. The electrical potential distribution on the electrode, combined with a phase difference between the electric field in solution and the electrode potential, can account for the experimentally observed motion of particles in ac electric fields in the frequency range from approximately 10 to 200 Hz.

    14. 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.

    15. 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.

    16. Relativistic Coupled Cluster Calculations with Variational Quantum Electrodynamics Resolve the Discrepancy between Experiment and Theory Concerning the Electron Affinity and Ionization Potential of Gold.

      PubMed

      Pašteka, L F; Eliav, E; Borschevsky, A; Kaldor, U; Schwerdtfeger, P

      2017-01-13

      The first ionization potential (IP) and electron affinity (EA) of the gold atom have been determined to an unprecedented accuracy using relativistic coupled cluster calculations up to the pentuple excitation level including the Breit and QED contributions. We reach meV accuracy (with respect to the experimental values) by carefully accounting for all individual contributions beyond the standard relativistic coupled cluster approach. Thus, we are able to resolve the long-standing discrepancy between experimental and theoretical IP and EA of gold.

    17. Relativistic Coupled Cluster Calculations with Variational Quantum Electrodynamics Resolve the Discrepancy between Experiment and Theory Concerning the Electron Affinity and Ionization Potential of Gold

      NASA Astrophysics Data System (ADS)

      Pašteka, L. F.; Eliav, E.; Borschevsky, A.; Kaldor, U.; Schwerdtfeger, P.

      2017-01-01

      The first ionization potential (IP) and electron affinity (EA) of the gold atom have been determined to an unprecedented accuracy using relativistic coupled cluster calculations up to the pentuple excitation level including the Breit and QED contributions. We reach meV accuracy (with respect to the experimental values) by carefully accounting for all individual contributions beyond the standard relativistic coupled cluster approach. Thus, we are able to resolve the long-standing discrepancy between experimental and theoretical IP and EA of gold.

    18. 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.

    19. 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.

    20. 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

    1. 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.

      PubMed

      Kim, Inkoo; Lee, Yoon Sup

      2014-10-28

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

    2. A comprehensive comparison between thermodynamic perturbation theory and first-order mean spherical approximation: Based on discrete potentials with hard core

      NASA Astrophysics Data System (ADS)

      Zhou, Shiqi; Zhou, Run

      2017-08-01

      Using the TL (Tang and Lu, 1993) method, Ornstein-Zernike integral equation is solved perturbatively under the mean spherical approximation (MSA) for fluid with potential consisting of a hard sphere plus square-well plus square-shoulder (HS + SW + SS) to obtain first-order analytic expressions of radial distribution function (RDF), second-order direct correlation function, and semi-analytic expressions for common thermodynamic properties. A comprehensive comparison between the first-order MSA and high temperature series expansion (HTSE) to third-, fifth- and seventh-order is performed over a wide parameter range for both a HS + SW and the HS + SW + SS model fluids by using corresponding ;exact; Monte Carlo results as a reference; although the HTSE is carried out up to seventh-order, and not to the first order as the first-order MSA the comparison is considered fair from a calculation complexity perspective. It is found that the performance of the first-order MSA is dramatically model-dependent: as target potentials go from the HS + SW to the HS + SW + SS, (i) there is a dramatic dropping of performance of the first-order MSA expressions in calculating the thermodynamic properties, especially both the excess internal energy and constant volume excess heat capacity of the HS + SW + SS model cannot be predicted even qualitatively correctly. (ii) One tendency is noticed that the first-order MSA gets more reliable with increasing temperatures in dealing with the pressure, excess Helmholtz free energy, excess enthalpy and excess chemical potential. (iii) Concerning the RDF, the first-order MSA is not as disappointing as it displays in the cases of thermodynamics. (iv) In the case of the HS + SW model, the first-order MSA solution is shown to be quantitatively correct in calculating the pressure and excess chemical potential even if the reduced temperatures are as low as 0.8. On the other hand, the seventh-order HTSE is less model-dependent; in most cases of the HS + SW

    3. Prediction and characterization of an Mg-Al intermetallic compound with potentially improved ductility via orbital-free and Kohn-Sham density functional theory

      NASA Astrophysics Data System (ADS)

      Zhuang, Houlong L.; Chen, Mohan; Carter, Emily A.

      2017-10-01

      Magnesium-aluminum (Mg-Al) intermetallic compounds that form as precipitates can significantly influence the mechanical properties of Mg-Al alloys. A computational evaluation of known and unknown Mg-Al intermetallic compounds could help design new Mg-Al alloy microstructures with optimal properties. Here, we employ the cluster-expansion method with energies efficiently calculated with orbital-free density functional theory (OFDFT) and predict a new, metastable intermetallic compound Mg3Al with a D019 hexagonal structure that is slightly more stable than an alternative L12 cubic structure. We apply Kohn-Sham DFT (KSDFT) to accurately evaluate various metastability criteria for D019 and L12 Mg3Al, including Born’s criterion and phonon dispersion. We show that both Mg3Al crystalline phases satisfy the metastability criteria and hence should be at least metastable. We further compare ductility metrics for D019 and L12 Mg3Al to that of hexagonal-close-packed Mg by computing Pugh’s ratio and generalized stacking fault energies. The ductility is predicted to follow the order: D019 Mg3Al > L12 Mg3Al > Mg, based on the highest Pugh’s ratio and the lowest unstable stacking and twinning fault energies of D019 Mg3Al compared to that of Mg. We also predict a very low antiphase boundary energy for Mg3Al and therefore expect D019 Mg3Al to be beneficial for improving the ductility of Mg-rich Mg-Al alloys. A computational design of Mg-Al alloy microstructures may become possible by combining the strengths of both OFDFT and KSDFT, i.e., the efficiency of the former and the accuracy of the latter, as demonstrated here.

    4. Analysis of solute-solvent interactions in the fragment molecular orbital method interfaced with effective fragment potentials: theory and application to a solvated griffithsin-carbohydrate complex.

      PubMed

      Nagata, Takeshi; Fedorov, Dmitri G; Sawada, Toshihiko; Kitaura, Kazuo

      2012-09-13

      Based on the proposed new expression of the polarization energy for the fragment molecular orbital (FMO) method interfaced with effective fragment potentials (EFPs), we develop an analysis of the solute(FMO)-solvent(EFP) interactions by defining individual fragment contributions for both solute and solvent. The obtained components are compared to all-electron calculations where water is treated as FMO fragments in the pair interaction energy decomposition analysis. The new energy expression is shown to be accurate, and the developed energy analysis is applied to the solvated griffithsin-carbohydrate complex. The details of the ligand recognition are revealed in the context with their interplay with the solvent effects. Tyr residue fragments are shown to reduce the desolvation penalty for Asp, which strongly binds the ligand.

    5. 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.

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

      PubMed

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

      2017-03-23

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

    7. 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.

    8. 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.

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

      NASA Astrophysics Data System (ADS)

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

      2017-03-01

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

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

      PubMed Central

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

      2017-01-01

      Cartoon characters are omnipresent in popular media. While few studies have scientifically investigated their processing, in computer graphics, efforts are made to increase realism. Yet, close approximations of reality have been suggested to evoke sometimes a feeling of eeriness, the “uncanny valley” effect. Here, we used high-density electroencephalography to investigate brain responses to professionally stylized happy, angry, and neutral character faces. We employed six face-stylization levels varying from abstract to realistic and investigated the N170, early posterior negativity (EPN), and late positive potential (LPP) event-related components. The face-specific N170 showed a u-shaped modulation, with stronger reactions towards both most abstract and most realistic compared to medium-stylized faces. For abstract faces, N170 was generated more occipitally than for real faces, implying stronger reliance on structural processing. Although emotional faces elicited highest amplitudes on both N170 and EPN, on the N170 realism and expression interacted. Finally, LPP increased linearly with face realism, reflecting activity increase in visual and parietal cortex for more realistic faces. Results reveal differential effects of face stylization on distinct face processing stages and suggest a perceptual basis to the uncanny valley hypothesis. They are discussed in relation to face perception, media design, and computer graphics. PMID:28332557

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

      PubMed

      Alkin, Marvin C

      2016-10-15

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

    12. Packaging Theory.

      ERIC Educational Resources Information Center

      Williams, Jeffrey

      1994-01-01

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

    13. Density-Functional Theory with Dispersion-Correcting Potentials for Methane: Bridging the Efficiency and Accuracy Gap between High-Level Wave Function and Classical Molecular Mechanics Methods.

      PubMed

      Torres, Edmanuel; DiLabio, Gino A

      2013-08-13

      Large clusters of noncovalently bonded molecules can only be efficiently modeled by classical mechanics simulations. One prominent challenge associated with this approach is obtaining force-field parameters that accurately describe noncovalent interactions. High-level correlated wave function methods, such as CCSD(T), are capable of correctly predicting noncovalent interactions, and are widely used to produce reference data. However, high-level correlated methods are generally too computationally costly to generate the critical reference data required for good force-field parameter development. In this work we present an approach to generate Lennard-Jones force-field parameters to accurately account for noncovalent interactions. We propose the use of a computational step that is intermediate to CCSD(T) and classical molecular mechanics, that can bridge the accuracy and computational efficiency gap between them, and demonstrate the efficacy of our approach with methane clusters. On the basis of CCSD(T)-level binding energy data for a small set of methane clusters, we develop methane-specific, atom-centered, dispersion-correcting potentials (DCPs) for use with the PBE0 density-functional and 6-31+G(d,p) basis sets. We then use the PBE0-DCP approach to compute a detailed map of the interaction forces associated with the removal of a single methane molecule from a cluster of eight methane molecules and use this map to optimize the Lennard-Jones parameters for methane. The quality of the binding energies obtained by the Lennard-Jones parameters we obtained is assessed on a set of methane clusters containing from 2 to 40 molecules. Our Lennard-Jones parameters, used in combination with the intramolecular parameters of the CHARMM force field, are found to closely reproduce the results of our dispersion-corrected density-functional calculations. The approach outlined can be used to develop Lennard-Jones parameters for any kind of molecular system.

    14. [Anti-aging traditional Chinese medicine: potential mechanisms involving AMPK pathway and calorie restriction based on "medicine-food homology" theory].

      PubMed

      Liu, Dong-Yan; Li, Yi-Han; Xu, Yan-Tong; Zhu, Yan

      2016-03-01

      There have been many reports about the anti-aging effect of traditional Chinese medicine (TCM), but the material basis and mechanism of action have not been clearly elucidated. AMP-activated protein kinase (AMPK) is the receptor of energy metabolism and its life extending effect has been confirmed in different experiments. Over expression or activation with metform in of AAK-2/AMPK has been shown to extend life expectancy in nematodes and Drosophila. The possible downstream pathways of AMPK against aging include TOR/S6k pathway, FOXOs pathway and CRTC pathway. One of the core concepts of traditional Chinese medicine is disease prevention, for which one of manifestations is to improve the body with the same source of medicine and food to achieve longevity. It is possible to activate AMPK to achieve the goal of health preservation and prolonging the life by some of the "medicine-food harmony" treatments. Our survey finds that in "medicine-food harmony" compound TCM, "invigorating the kidney deficiency and promoting blood circulation" class dominates and Salviae Miltiorrhizae Radix Rhizoma, Astragali Radix, Coptidis Rhizoma, Poria, Atractylodes Macrocephalae Rhizoma, Radix et Rhizoma Rhei, and Ginseng Radix et Rhizoma are used in high frequency. Network pharmacology analysis using ingenuity pathway analysis (IPA) software revealed that TCM-derived drugs interacting with AMPK target proteins included berberine, emodin, curcumin, resveratrol, alcohol, cordyceps, arctiin, suggesting in a certain extent the feasibility of "medicine -food homology" drugs to extend the lifespan through the AMPK pathway. Our study combines a comprehensive database query and an IPA network pharmacology analysis to identify Chinese medicine monomer and components that may activate AMPK pathway to delay aging and to discuss the potential of these medicine by improving energy metabolism to delay the aging process, based on the concept of traditional Chinese medicine "medicine-food homology

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

      PubMed

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

      2015-01-30

      To date, few studies have combined the simultaneous acquisition of nociceptive withdrawal reflexes (NWR) and somatosensory evoked potentials (SEPs). In fact, it is unknown whether the combination of these two signals acquired simultaneously could provide additional information on somatosensory processing at spinal and supraspinal level compared to individual NWR and SEP signals. By using the concept of mutual information (MI), it is possible to quantify the relation between electrical stimuli and simultaneous elicited electrophysiological responses in humans based on the estimated stimulus-response signal probability distributions. All selected features from NWR and SEPs were informative in regard to the stimulus when considered individually. Specifically, the information carried by NWR features was significantly higher than the information contained in the SEP features (p<0.05). Moreover, the joint information carried by the combination of features showed an overall redundancy compared to the sum of the individual contributions. Comparison with existing methods MI can be used to quantify the information that single-trial NWR and SEP features convey, as well as the information carried jointly by NWR and SEPs. This is a model-free approach that considers linear and non-linear correlations at any order and is not constrained by parametric assumptions. The current study introduces a novel approach that allows the quantification of the individual and joint information content of single-trial NWR and SEP features. This methodology could be used to decode and interpret spinal and supraspinal interaction in studies modulating the responsiveness of the nociceptive system. Copyright © 2014 Elsevier B.V. All rights reserved.

    16. 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.

    17. Grounded theory.

      PubMed

      Harris, Tina

      2015-04-29

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

    18. Verification of the theory of Brownian motion of a particle through a potential barrier in a viscous medium during experimental study of dislocation acoustic relaxation in normal and superconducting niobium

      NASA Astrophysics Data System (ADS)

      Natsik, V. D.; Pal-Val, P. P.

      1997-11-01

      The Kramers theory (1940) describing a thermally activated escape of a particle from a potential well in a viscous medium is used for explaining the acoustic absorption peak discovered by Kramer and Bauer (1967) in niobium in the liquid helium temperature range. It is shown that the properties of the peak observed in experiments correspond to the model of resonant interaction of acoustic vibrations with dislocation kink chains. Kinks, viz., pseudoparticle excitations on dislocation lines, perform diffusive drift in the second-order Peierls relief under the action of acoustic vibrations, experiencing simultaneously viscous drag exerted by conduction electrons. The possibility of a sharp controllable change in electron viscosity during a superconducting transition can be used for verifying the conclusions of the Kramers theory in experimental investigations of the dislocation contribution to attenuation of sound. It is found that at low temperatures, the conditions for the observation of the anomaly predicted by Kramers are created for kinks in niobium: the diffusion mobility of particles increases with the dynamic drag coefficient. This circumstance makes it possible to explain one of the most interesting properties of the Kramer-Bauer peak which could not be interpreted correctly till now, i.e., the displacement of the peak towards low temperatures during a magnetic field induced transition of Nb from the superconducting to the normal state. The possibilities of observation of quantum diffusion of kinks in acoustic experiments are also considered briefly.

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

      NASA Astrophysics Data System (ADS)

      Kim, Inkoo; Lee, Yoon Sup

      2013-10-01

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

    20. Probability Theory

      NASA Astrophysics Data System (ADS)

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

      2003-04-01

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

    1. 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.

    2. Instantons from perturbation theory

      NASA Astrophysics Data System (ADS)

      Serone, Marco; Spada, Gabriele; Villadoro, Giovanni

      2017-07-01

      In quantum mechanics and quantum field theory perturbation theory generically requires the inclusion of extra contributions nonperturbative in the coupling, such as instantons, to reproduce exact results. We show how full nonperturbative results can be encoded in a suitable modified perturbative series in a class of quantum mechanical problems. We illustrate this explicitly in examples which are known to contain nonperturbative effects, such as the (supersymmetric) double-well potential, the pure anharmonic oscillator, and the perturbative expansion around a false vacuum.

    3. 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.

    4. 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.

    5. Game theory.

      PubMed

      Dufwenberg, Martin

      2011-03-01

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

    6. 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.

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

      SciTech Connect

      Li, Shaohong L.; Truhlar, Donald G.

      2014-09-14

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

    8. Density functional theory calculations on conformational, spectroscopic and electrical properties of 3-(2,3-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one: a potential nonlinear optical material

      NASA Astrophysics Data System (ADS)

      Pir Gümüş, H.; Tamer, Ö.; Avcı, D.; Atalay, Y.

      2016-01-01

      Quantum chemical calculations of the ground state energy, the highest and lowest energy conformers and vibrational wavenumbers of 3-(2,3-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one have been performed by using Gaussian 09 program. B3LYP and HSEH1PBE levels of density functional theory with the 6-311++G(d,p) basis set have been used to perform above-mentioned calculations. The vibrational wavenumbers have been assigned on the basis of potential energy distribution analysis. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. The frontier molecular orbitals have been simulated, and obtained small energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital energies has confirmed that charge transfer occurs within title compound. Nonlinear optical behavior of the title compound has been investigated by determining electric dipole moment, polarizability and hyperpolarizability. Finally, the molecular electrostatic potential surface and density of state have been simulated to find more reactive sites for electrophilic and nucleophilic attack.

    9. Collaboration Theory

      ERIC Educational Resources Information Center

      Colbry, Stephanie; Hurwitz, Marc; Adair, Rodger

      2014-01-01

      Theories of collaboration exist at the interfirm and intergroup level, but not the intragroup or team level. Team interactions are often framed in terms of leadership and followership, a categorization which may, or may not, accurately reflect the dynamics of intragroup interactions. To create a grounded theory of collaboration, the Farmer's…

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

      DOE PAGES

      Gordon, Elijah E.; Xiang, Hongjun; Koehler, Jurgen; ...

      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

    11. SUq( n) gauge theory

      NASA Astrophysics Data System (ADS)

      Sudbery, Anthony

      1996-02-01

      A field theory with local transformations belonging to the quantum group SUq( n) is defined on a classical spacetime, with gauge potentials belonging to a quantum Lie algebra. Gauge transformations are defined for the potentials which lead to the appropriate quantum-group transformations for field strengths and covariant derivatives, defined for all elements of SUq( n) by means of the adjoint action. This guarantees a non-trivial deformation. Gauge-invariant commutation relations are identified.

    12. 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.

    13. 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.

    14. 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.

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

      NASA Astrophysics Data System (ADS)

      Maurer, Reinhard J.; Reuter, Karsten

      2013-07-01

      Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion Δ-self-consistent field method by Gavnholt et al. [Phys. Rev. B 78, 075441 (2008)], 10.1103/PhysRevB.78.075441 presents an efficient alternative to time consuming quasi-particle calculations. In this method, the standard Kohn-Sham equations of density-functional theory are solved with the constraint of a non-equilibrium occupation in a region of Hilbert-space resembling gas-phase orbitals of the adsorbate. In this work, we discuss the applicability of this method for the excited-state dynamics of metal-surface mounted organic adsorbates, specifically in the context of molecular switching. We present necessary advancements to allow for a consistent quality description of excited-state potential-energy surfaces (PESs), and illustrate the concept with the application to Azobenzene adsorbed on Ag(111) and Au(111) surfaces. We find that the explicit inclusion of substrate electronic states modifies the topologies of intra-molecular excited-state PESs of the molecule due to image charge and hybridization effects. While the molecule in gas phase shows a clear energetic separation of resonances that induce isomerization and backreaction, the surface-adsorbed molecule does not. The concomitant possibly simultaneous induction of both processes would lead to a significantly reduced switching efficiency of such a mechanism.

    16. 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.

    17. Activity Theory.

      ERIC Educational Resources Information Center

      Koschmann, Timothy; Roschelle, Jeremy; Nardi, Bonnie A.

      1998-01-01

      Includes three articles that discuss activity theory, based on "Context and Consciousness." Topics include human-computer interaction; computer interfaces; hierarchical structuring; mediation; contradictions and development; failure analysis; and designing educational technology. (LRW)

    18. Activity Theory.

      ERIC Educational Resources Information Center

      Koschmann, Timothy; Roschelle, Jeremy; Nardi, Bonnie A.

      1998-01-01

      Includes three articles that discuss activity theory, based on "Context and Consciousness." Topics include human-computer interaction; computer interfaces; hierarchical structuring; mediation; contradictions and development; failure analysis; and designing educational technology. (LRW)

    19. Observer Localization in Multiverse Theories

      NASA Astrophysics Data System (ADS)

      Hutter, Marcus

      2011-11-01

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

    20. [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.

    1. Functional theories of thermoelectric phenomena

      NASA Astrophysics Data System (ADS)

      Eich, F. G.; Di Ventra, M.; Vignale, G.

      2017-02-01

      We review the progress that has been recently made in the application of time-dependent density functional theory to thermoelectric phenomena. As the field is very young, we emphasize open problems and fundamental issues. We begin by introducing the formal structure of thermal density functional theory, a density functional theory with two basic variables—the density and the energy density—and two conjugate fields—the ordinary scalar potential and Luttinger’s thermomechanical potential. The static version of this theory is contrasted with the familiar finite-temperature density functional theory, in which only the density is a variable. We then proceed to constructing the full time-dependent non equilibrium theory, including the practically important Kohn-Sham equations that go with it. The theory is shown to recover standard results of the Landauer theory for thermal transport in the steady state, while showing greater flexibility by allowing a description of fast thermal response, temperature oscillations and related phenomena. Several results are presented here for the first time, i.e. the proof of invertibility of the thermal response function in the linear regime, the full expression of the thermal currents in the presence of Luttinger’s thermomechanical potential, an explicit prescription for the evaluation of the Kohn-Sham potentials in the adiabatic local density approximation, a detailed discussion of the leading dissipative corrections to the adiabatic local density approximation and the thermal corrections to the resistivity that follow from it.

    2. 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.

    3. 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.

    4. Theory of dipolaron solutions

      NASA Astrophysics Data System (ADS)

      Bolmatov, Dima; Bastrukov, S.; Lai, P.-Y.; Molodtsova, I.

      2014-07-01

      A fundamental task of statistical physics is to predict the system's statistical properties and compare them with observable data. We formulate the theory of dipolaron solutions and analyze the screening effects for permanent and field-induced dipolarons. The mathematical treatment of the collective behavior and microscopical morphology of dipolaron solutions are discussed. The presented computations show that the electric field shielding of dipolarons in dielectric nanosolutions is quite different from that of counterionic nano-complexes of Debye-Hückel theory of electrolytes. The limiting case of screening length λ=0 in dipolaron solutions corresponds to Coulomb's law for the potential and field of uniformly charged sphere.

    5. 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.

    6. Effective theories of universal theories

      SciTech Connect

      Wells, James D.; Zhang, Zhengkang

      2016-01-20

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

    7. Effective theories of universal theories

      DOE PAGES

      Wells, James D.; Zhang, Zhengkang

      2016-01-20

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

    8. Density functional theory for Yukawa fluids.

      PubMed

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

      2012-08-14

      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.

    9. Conference on Operator Theory, Wavelet Theory and Control Theory

      DTIC Science & Technology

      1993-09-30

      Bourbaki 662 (1985-1986). [9] Meyer, Y., Ondelettes et operateurs I, Hermann editeurs des sciences et des arts, 1990. [10] Natanson, I. P., Theory of...OPERATOR THEORY , WAVELET THEORY & CONTROL THEORY (U)F 6. AUTHOR(S) 2304/ES Professor Xingde Dai F49620-93-1-0180 7. PERFORMING ORGANIZATION NAME(S) AND...1STRIBUTION IS UNLIMITED UTL 13. ABSTRACT (Maximum 200 words) The conference on Interaction Between Operator Theory , Wavelet Theory and Control Theory

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

      NASA Astrophysics Data System (ADS)

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

      2017-08-01

      The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by performing scattering calculations to extract accurate integral cross sections (ICSs) and rate constants for comparison with most recent experimental quantities. We calculate non-adiabatic coupling terms among the lowest three singlet states of H3+ system (11A', 21A', and 31A') using MRCI level of calculation and solve the adiabatic-diabatic transformation equation to formulate the diabatic Hamiltonian matrix of the same process [S. Mukherjee et al., J. Chem. Phys. 141, 204306 (2014)] for the entire region of nuclear configuration space. The nonadiabatic effects in the D+ + H2 reaction has been studied by implementing the coupled 3D time-dependent wave packet formalism in hyperspherical coordinates [S. Adhikari and A. J. C. Varandas, Comput. Phys. Commun. 184, 270 (2013)] with zero and non-zero total angular momentum (J) on such newly constructed accurate (ab initio) diabatic PESs of H3+. We have depicted the convergence profiles of reaction probabilities for the reactive non-charge transfer, non-reactive charge transfer, and reactive charge transfer processes for different collisional energies with respect to the helicity (K) and total angular momentum (J) quantum numbers. Finally, total and state-to-state ICSs are calculated as a function of collision energy for the initial rovibrational state (v = 0, j = 0) of the H2 molecule, and consequently, those quantities are compared with previous theoretical and experimental results.

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

      PubMed

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

      2014-10-25

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

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

      PubMed

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

      2017-08-21

      The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by performing scattering calculations to extract accurate integral cross sections (ICSs) and rate constants for comparison with most recent experimental quantities. We calculate non-adiabatic coupling terms among the lowest three singlet states of H3(+) system (1(1)A('), 2(1)A('), and 3(1)A(')) using MRCI level of calculation and solve the adiabatic-diabatic transformation equation to formulate the diabatic Hamiltonian matrix of the same process [S. Mukherjee et al., J. Chem. Phys. 141, 204306 (2014)] for the entire region of nuclear configuration space. The nonadiabatic effects in the D(+) + H2 reaction has been studied by implementing the coupled 3D time-dependent wave packet formalism in hyperspherical coordinates [S. Adhikari and A. J. C. Varandas, Comput. Phys. Commun. 184, 270 (2013)] with zero and non-zero total angular momentum (J) on such newly constructed accurate (ab initio) diabatic PESs of H3(+). We have depicted the convergence profiles of reaction probabilities for the reactive non-charge transfer, non-reactive charge transfer, and reactive charge transfer processes for different collisional energies with respect to the helicity (K) and total angular momentum (J) quantum numbers. Finally, total and state-to-state ICSs are calculated as a function of collision energy for the initial rovibrational state (v = 0, j = 0) of the H2 molecule, and consequently, those quantities are compared with previous theoretical and experimental results.

    13. Elucidating Potential Energy Surfaces for Singlet O2 Reactions with Protonated, Deprotonated, and Di-Deprotonated Cystine Using a Combination of Approximately Spin-Projected Density Functional Theory and Guided-Ion-Beam Mass Spectrometry.

      PubMed

      Lu, Wenchao; Tsai, I-Hsien Midas; Sun, Yan; Zhou, Wenjing; Liu, Jianbo

      2017-08-24

      The reactivity of cystine toward electronically excited singlet O2 (a(1)Δg) has been long debated, despite the fact that most organic disulfides are susceptible to oxidation by singlet O2. We report a combined experimental and computational study on reactions of singlet O2 with gas-phase cystine at different ionization and hydration states, aimed to determine reaction outcomes, mechanisms, and potential energy surfaces (PESs). Ion-molecule collisions of protonated and di-deprotonated cystine ions with singlet O2, in both the absence and the presence of a water ligand, were measured over a center-of-mass collision energy (Ecol) range from 0.1 to 1.0 eV, using a guided-ion-beam scattering tandem mass spectrometer. No oxidation was observed for these reactant ions except collision-induced dissociation at high energies. Guided by density functional theory (DFT)-calculated PESs, reaction coordinates were established to unravel the origin of the nonreactivity of cystine ions toward singlet O2. To account for mixed open- and closed-shell characters, singlet O2 and critical structures along reaction coordinates were evaluated using broken-symmetry, open-shell DFT with spin contamination errors removed by an approximate spin-projection method. It was found that collision of protonated cystine with singlet O2 follows a repulsive potential surface and possesses no chemically significant interaction and that collision-induced dissociation of protonated cystine is dominated by loss of water and CO. Collision of di-deprotonated cystine with singlet O2, on the other hand, forms a short-lived electrostatically bonded precursor complex at low Ecol. The latter may evolve to a covalently bonded persulfoxide, but the conversion is blocked by an activation barrier lying 0.39 eV above reactants. At high Ecol, C-S bond cleavage dominates the collision-induced dissociation of di-deprotonated cystine, leading to charge-separated fragmentation. Cross section for the ensuing fragment ion H2

    14. 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)

    15. 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)

    16. Leadership Theories.

      ERIC Educational Resources Information Center

      Sferra, Bobbie A.; Paddock, Susan C.

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

    17. 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…

    18. 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…

    19. Adaptive Motivation Theory

      DTIC Science & Technology

      1985-06-01

      working taxonomy with the following categories: Need Theory, Reinforcement Theory, Balance Theory, Expectancy Theory and Goal Setting Theory. This taxonomy...that must be met in order to create positive emotional states or eliminate tension. Reinforcement theory 6 !A Variously known as incentive theory, S-R...theory, the associationist approach, behaviorism or reinforcement theory, this groups of theories includes those approaches which pay particular

    20. 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.

    1. Gaussian-4 theory using reduced order perturbation theory.

      PubMed

      Curtiss, Larry A; Redfern, Paul C; Raghavachari, Krishnan

      2007-09-28

      Two modifications of Gaussian-4 (G4) theory [L. A. Curtiss et al., J. Chem. Phys. 126, 084108 (2007)] are presented in which second- and third-order perturbation theories are used in place of fourth-order perturbation theory. These two new methods are referred to as G4(MP2) and G4(MP3), respectively. Both methods have been assessed on the G3/05 test set of accurate experimental data. The average absolute deviation from experiment for the 454 energies in this test set is 1.04 kcalmol for G4(MP2) theory and 1.03 kcalmol for G4(MP3) theory compared to 0.83 kcalmol for G4 theory. G4(MP2) is slightly more accurate for enthalpies of formation than G4(MP3) (0.99 versus 1.04 kcalmol), while G4(MP3) is more accurate for ionization potentials and electron affinities. Overall, the G4(MP2) method provides an accurate and economical method for thermochemical predictions. It has an overall accuracy for the G3/05 test set that is much better than G3(MP2) theory (1.04 versus 1.39 kcalmol) and even better than G3 theory (1.04 versus 1.13 kcalmol). In addition, G4(MP2) does better for challenging hypervalent systems such as H(2)SO(4) and for nonhydrogen species than G3(MP2) theory.

    2. Kinetic energy in density-functional theory

      NASA Astrophysics Data System (ADS)

      Nesbet, R. K.

      1998-07-01

      While Kohn-Sham theory uses the quantum-mechanical operator for kinetic energy, Thomas-Fermi theory replaces this with an effective local potential. If both theories are based on the exact universal density functional defined by Hohenberg-Kohn theory, it is an interesting question whether they should give the same results for N-electron ground states. This question is examined and answered in the negative. The inconsistency is resolved only by extending the definition of functional derivatives to encompass linear operators. An exact theory must incorporate one-electron energies and occupation numbers derived from Kohn-Sham theory.

    3. 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.

    4. 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.

    5. Supersymmetric extensions of K field theories

      NASA Astrophysics Data System (ADS)

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

      2012-02-01

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

    6. Theory of Mind for a Humanoid Robot

      DTIC Science & Technology

      2000-01-01

      Theory of Mind for a Humanoid Robot Brian Scassellati MIT Artificial Intelligence Lab 545 Technology Square - Room 938 Cambridge, MA 02139 USA scaz...is the attribution of beliefs, goals, and desires to other people. This set of skills has often been called a "theory of mind ." This paper presents...the theories of Leslie [27] and Baron-Cohen [2] on the development of theory of mind in human children and discusses the potential application of both

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

      DOE PAGES

      Icenhower, Jonathan P.

      2015-06-23

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

    8. 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.

    9. Decompression Theory.

      DTIC Science & Technology

      1980-06-25

      new experiments at 30 m ( 4 ATA) is appropriate for comparing N2 and He with respect to half times and surfacing ratios. Table 4 demonstrates the...THEORY C4 i t44 4 ’I9 41-*1 ai4 p80 7 10 009 UM"tUBNC*nm N4MDOf 29WS (DT) 6-25-80 The Seventeenth Undersea Medical Society Workshop DECOMPRESSION...Hamilton, Jr., Ph.D. Edward L Beckman, M.D. Hamilton Research Ltd. University of Hawaii 80 Grove Street School of Medicine Tarrytown, New York 10591

    10. 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.

    11. 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}.

    12. Random potentials and cosmological attractors

      NASA Astrophysics Data System (ADS)

      Linde, Andrei

      2017-02-01

      I show that the problem of realizing inflation in theories with random potentials of a limited number of fields can be solved, and agreement with the observational data can be naturally achieved if at least one of these fields has a non-minimal kinetic term of the type used in the theory of cosmological α-attractors.

    13. Optimality theory in phonological acquisition.

      PubMed

      Barlow, J A; Gierut, J A

      1999-12-01

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

    14. Topics in string theory

      NASA Astrophysics Data System (ADS)

      Jejjala, Vishnumohan

      2002-01-01

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

    15. 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.

    16. Theory of slightly fluctuating ratchets

      NASA Astrophysics Data System (ADS)

      Rozenbaum, V. M.; Shapochkina, I. V.; Lin, S. H.; Trakhtenberg, L. I.

      2017-04-01

      We consider a Brownian particle moving in a slightly fluctuating potential. Using the perturbation theory on small potential fluctuations, we derive a general analytical expression for the average particle velocity valid for both flashing and rocking ratchets with arbitrary, stochastic or deterministic, time dependence of potential energy fluctuations. The result is determined by the Green's function for diffusion in the time-independent part of the potential and by the features of correlations in the fluctuating part of the potential. The generality of the result allows describing complex ratchet systems with competing characteristic times; these systems are exemplified by the model of a Brownian photomotor with relaxation processes of finite duration.

    17. Homeostatic theory of obesity

      PubMed Central

      2015-01-01

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

    18. 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

    19. Homeostatic theory of obesity.

      PubMed

      Marks, David F

      2015-01-01

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

    20. Kinetic mean-field theories

      NASA Astrophysics Data System (ADS)

      Karkheck, John; Stell, George

      1981-08-01

      A kinetic mean-field theory for the evolution of the one-particle distribution function is derived from maximizing the entropy. For a potential with a hard-sphere core plus tail, the resulting theory treats the hard-core part as in the revised Enskog theory. The tail, weighted by the hard-sphere pair distribution function, appears linearly in a mean-field term. The kinetic equation is accompanied by an entropy functional for which an H theorem was proven earlier. The revised Enskog theory is obtained by setting the potential tail to zero, the Vlasov equation is obtained by setting the hard-sphere diameter to zero, and an equation of the Enskog-Vlasov type is obtained by effecting the Kac limit on the potential tail. At equilibrium, the theory yields a radial distribution function that is given by the hard-sphere reference system and thus furnishes through the internal energy a thermodynamic description which is exact to first order in inverse temperature. A second natural route to thermodynamics (from the momentum flux which yields an approximate equation of state) gives somewhat different results; both routes coincide and become exact in the Kac limit. Our theory furnishes a conceptual basis for the association in the heuristically based modified Enskog theory (MET) of the contact value of the radial distribution function with the ''thermal pressure'' since this association follows from our theory (using either route to thermodynamics) and moreover becomes exact in the Kac limit. Our transport theory is readily extended to the general case of a soft repulsive core, e.g., as exhibited by the Lennard-Jones potential, via by-now-standard statistical-mechanical methods involving an effective hard-core potential, thus providing a self-contained statistical-mechanical basis for application to such potentials that is lacking in the standard versions of the MET. We obtain very good agreement with experiment for the thermal conductivity and shear viscosity of several

    1. 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.

    2. 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

    3. Aging: phenomena and theories.

      PubMed

      Harman, D

      1998-11-20

      Aging is the accumulation of diverse adverse changes that increase the risk of death. These changes can be attributed to development, genetic defects, the environment, disease, and the inborn aging process. The chance of death at a given age serves as a measure of the number of accumulated aging changes, that is, of physiologic age, and the rate of change of this measure, as the rate of aging. As living conditions in a population approach optimum, the curve of the logarithm of the chance of death versus age shifts towards a limit determined by the sum of (1) the irreducible contributions to the chance of death by aging changes that can be prevented to varying degrees, and (2) those due to the intrinsic aging process. In the developed countries living conditions are now near optimum, and the ALE-Bs are about 6-9 years less than the potential maximum of around 85 years. The inborn aging process is now the major risk factor for disease and death after about age 28. By age 28 only 1 to 2% of a cohort is dead, the remaining 98 to 99% die at an exponentially increasing rate determined by the aging process. This process ensures that few reach 100 years and none exceed about 122 years. Many theories have been advanced to account for the aging process. No single theory is generally accepted. Theories that can contribute to the important practical goal of increasing the healthy, useful span of humans will endure.

    4. Quantum Universe Theory

      NASA Astrophysics Data System (ADS)

      Cunningham, Bruce

      2009-11-01

      The Initial Condition (that which existed prior to the universe) is compared as an infinite thermodynamic system (reservoir and system) to a two-component blackbody system, where one component, composed of unbound bosons, contained a symmetry breaking potential. Symmetry breaking resulted in the moment of inflation in a subsystem (small part) of one component, which in turn ignited an unloading wave. The ensuing Big Bang Unloading Wave created a continuously expanding cavity in that component. The cavity is the universe. Within the expanding unloading wave, the first energy cascade has continuously produced intense plasma effects, superelectric fields, and supermagnetic effects. The intense plasma produces violent pinch effects propelling superelectric-magnetic particles to the speed of light c impacting them within the other component (bound boson Fermi-Dirac particles) as original energy particles representing the apex of the spectral ladder and the beginning of the second energy cascade. Here quench factors freeze persistent superconducting current vibrations into place prior to application of the algorithmic ladder of the quantum field theory time line. Energies evolve to include the formation of std model physics (QM,QED,QCD) general theory of relativity (GRT), special theory (SRT), linear momentum, and angular momentum, etc.

    5. Magnetron theory

      NASA Astrophysics Data System (ADS)

      Riyopoulos, Spilios

      1996-03-01

      A guiding center fluid theory is applied to model steady-state, single mode, high-power magnetron operation. A hub of uniform, prescribed density, feeds the current spokes. The spoke charge follows from the continuity equation and the incompressibility of the guiding center flow. Included are the spoke self-fields (DC and AC), obtained by an expansion around the unperturbed (zero-spoke charge) flow in powers of ν/V1, ν, and V1 being the effective charge density and AC amplitude. The spoke current is obtained as a nonlinear function of the detuning from the synchronous (Buneman-Hartree, BH) voltage Vs; the spoke charge is included in the self-consistent definition of Vs. It is shown that there is a DC voltage region of width ‖V-Vs‖˜V1, where the spoke width is constant and the spoke current is simply proportional to the AC voltage. The magnetron characteristic curves are ``flat'' in that range, and are approximated by a linear expansion around Vs. The derived formulas differ from earlier results [J. F. Hull, in Cross Field Microwave Devices, edited by E. Okress (Academic, New York, 1961), pp. 496-527] in (a) there is no current cutoff at synchronism; the tube operates well below as well above the BH voltage; (b) the characteristics are single valued within the synchronous voltage range; (c) the hub top is not treated as virtual cathode; and (d) the hub density is not equal to the Brillouin density; comparisons with tube measurements show the best agreement for hub density near half the Brillouin density. It is also shown that at low space charge and low power the gain curve is symmetric relative to the voltage (frequency) detuning. While symmetry is broken at high-power/high space charge magnetron operation, the BH voltage remains between the current cutoff voltages.

    6. 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.

    7. INFORMATION: THEORY, BRAIN, AND BEHAVIOR

      PubMed Central

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

      2016-01-01

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

    8. Information: theory, brain, and behavior.

      PubMed

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

      2013-11-01

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

    9. Cosmoparticle Physics and String Theory

      NASA Astrophysics Data System (ADS)

      Sjörs, Stefan

      This thesis deals with phenomenological and theoretical aspects of cosmoparticle physics and string theory. There are many open questions in these topics. In connection with cosmology we would like to understand the detailed properties of dark matter, dark energy, generation of primordial perturbations, etc., and in connection with particle physics we would like to understand the detailed properties of models that stabilize the electroweak scale, for instance supersymmetry. At the same time, we also need to understand these issues in a coherent theoretical framework. Such a framework is offered by string theory. In this thesis, I analyze the interplay between Higgs and dark matter physics in an effective field theory extension of the minimally supersymmetric standard model. I study a theory of modified gravity, where the graviton has acquired a mass, and show the explicit implementation of the Vainshtein mechanism, which allows one to put severe constraints on the graviton mass. I address the question of Planck scale corrections to inflation in string theory, and show how such corrections can be tamed. I study perturbations of warped throat regions of IIB string theory compactifications and classify allowed boundary conditions. Using this analysis, I determine the potential felt by an anti-D3-brane in such compactifications, using the explicit harmonic data on the conifold. I also address questions of perturbative quantum corrections in string theory and calculate one-loop corrections to the moduli space metric of Calabi-Yau orientifolds.

    10. 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.

    11. Rapid Variations in Spacecraft Potential

      DTIC Science & Technology

      1977-06-06

      by causing arcing between the surfaces. In this report, the question of the time rate of change of satellite potential is studied. Theory and...observations are reviewed to give estimates of the time rate of change in potentials encountered at synchronous orbit. A clear need for future study is

    12. 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.

    13. Quantum theory needs no 'Interpretation'

      SciTech Connect

      Fuchs, Christopher A.; Peres, Asher

      2000-03-01

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

    14. Rethinking phonological theories of reading.

      PubMed

      Rastle, Kathleen

      2012-10-01

      One key insight of Frost's target article is that morphology has priority over phonology in writing and in cognitive processing. I argue that this insight raises challenges for theories that put phonology at the heart of the reading process. Instead, it highlights the potential importance of a morphemically based visual pathway to meaning in this process.

    15. 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.

    16. Vocation in theology-based nursing theories.

      PubMed

      Lundmark, Mikael

      2007-11-01

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

    17. Southern Theory Perspective and Career Development

      ERIC Educational Resources Information Center

      Burns, Edgar

      2008-01-01

      This paper offers a preliminary exploration of Connell's idea of southern theory and its potential application to career development. Four assumptions of metropolitan (northern) social theory are described: (a) the claim of universality, (b) reading from the centre, (c) gestures of exclusion, and (d) grand erasure. These assumptions are…

    18. World-Systems Theory and Feminist Scholarship.

      ERIC Educational Resources Information Center

      Smith, Joan

      World systems theory and feminist scholarship each have a great deal to offer the other, but the connections between the two have not often been recognized. The potential contributions from world systems theory include: (1) its understanding of history, (2) its understanding of what that history comprises, and (3) how it employs Marxist historical…

    19. Mahatma Gandhi's Theory of Nonviolent Communication.

      ERIC Educational Resources Information Center

      Bode, Robert A.

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

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

      PubMed

      Kushner, Kaysi Eastlick; Morrow, Raymond

      2003-01-01

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