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Sample records for potential theory

  1. Potential theory of radiation

    NASA Technical Reports Server (NTRS)

    Chiu, Huei-Huang

    1989-01-01

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

  2. Scattering theory for arbitrary potentials

    SciTech Connect

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

    2005-09-15

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

  3. Noncommutative potential theory: A survey

    NASA Astrophysics Data System (ADS)

    Cipriani, Fabio

    2016-07-01

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

  4. Potential Theory for Directed Networks

    PubMed Central

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

    2013-01-01

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

  5. New methods in potential theory

    NASA Astrophysics Data System (ADS)

    Kondratyev, B. P.

    2011-09-01

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

  6. Perturbation Theory for Superfluid in Nonuniform Potential

    NASA Astrophysics Data System (ADS)

    Koshida, Shinji; Kato, Yusuke

    2016-05-01

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

  7. Search for tracker potentials in quintessence theory

    NASA Astrophysics Data System (ADS)

    Johri, Vinod B.

    2002-12-01

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

  8. General Potential Theory of Arbitrary Wing Sections

    NASA Technical Reports Server (NTRS)

    Theodorsen, T.; Garrick, I. E.

    1979-01-01

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

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

    NASA Technical Reports Server (NTRS)

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

    1978-01-01

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

  10. Theory of scattering by complex potentials

    SciTech Connect

    Thylwe, K.; Froeman, N.

    1983-10-15

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

  11. The elliptic wing based on the potential theory

    NASA Technical Reports Server (NTRS)

    Krienes, Klaus

    1941-01-01

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

  12. Nucleon Optical Potential in Brueckner Theory

    SciTech Connect

    Haider, Wasi

    2008-10-13

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

  13. Effective potential in density matrix functional theory.

    PubMed

    Nagy, A; Amovilli, C

    2004-10-01

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

  14. General Potential Theory of Arbitrary Wing Section

    NASA Technical Reports Server (NTRS)

    Theodorsen, T; Garrick, I E

    1934-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Pribram-Jones, Aurora

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

  16. Nonisentropic unsteady three dimensional small disturbance potential theory

    NASA Technical Reports Server (NTRS)

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

    1986-01-01

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

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

    NASA Technical Reports Server (NTRS)

    Morino, L.

    1973-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Gaete, Patricio

    2004-03-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2006-02-01

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

  20. Time-dependent potential-functional embedding theory

    SciTech Connect

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

    2014-03-28

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

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

    SciTech Connect

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

    2009-09-15

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

  2. A General Theory of Unsteady Compressible Potential Aerodynamics

    NASA Technical Reports Server (NTRS)

    Morino, L.

    1974-01-01

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

  3. Generating functionals for quantum field theories with random potentials

    NASA Astrophysics Data System (ADS)

    Jain, Mudit; Vanchurin, Vitaly

    2016-01-01

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

  4. Density functional theory based generalized effective fragment potential method

    SciTech Connect

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

    2014-06-28

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

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

    PubMed

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

    2014-06-28

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

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

    NASA Astrophysics Data System (ADS)

    Nuntaplook, Umaporn

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

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

    PubMed

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

    2013-04-01

    The Kruskal-Segur approach to selection theory in diffusion-limited or Laplacian growth is extended via combination with the Zauderer decomposition scheme. This way nonlinear bulk equations become tractable. To demonstrate the method, we apply it to two-dimensional crystal growth in a potential flow. We omit the simplifying approximations used in a preliminary calculation for the same system [Fischaleck, Kassner, Europhys. Lett. 81, 54004 (2008)], thus exhibiting the capability of the method to extend mathematical rigor to more complex problems than hitherto accessible. PMID:23679427

  8. The potential and flux landscape theory of evolution

    NASA Astrophysics Data System (ADS)

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

    2012-08-01

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

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

    PubMed

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

    2015-03-21

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

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

    NASA Technical Reports Server (NTRS)

    Borovsky, J. E.

    1986-01-01

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

  11. Estimations of expectedness and potential surprise in possibility theory

    NASA Technical Reports Server (NTRS)

    Prade, Henri; Yager, Ronald R.

    1992-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Lange, Rutger-Jan

    2012-11-01

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

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

    ERIC Educational Resources Information Center

    Tamir, Pinchas

    1993-01-01

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

  14. Nonisentropic unsteady three dimensional small disturbance potential theory

    NASA Technical Reports Server (NTRS)

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

    1986-01-01

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

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

    PubMed

    Waibel-Duncan, Mary Katherine; Sandier, Howard M

    2002-02-01

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

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

    PubMed

    Takada, Satoshi; Saitoh, Kuniyasu; Hayakawa, Hisao

    2016-07-01

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

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

    NASA Astrophysics Data System (ADS)

    Takada, Satoshi; Saitoh, Kuniyasu; Hayakawa, Hisao

    2016-07-01

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

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

    PubMed

    Huang, Chen

    2016-05-10

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

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

    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.

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

    Energy Science and Technology Software Center (ESTSC)

    2015-03-18

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

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

      USGS Publications Warehouse

      Crovelli, R.A.

      1987-01-01

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

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

      NASA Astrophysics Data System (ADS)

      Le Maire, Pauline; Munschy, Marc

      2016-04-01

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

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

      PubMed

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

      2002-05-01

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

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

      NASA Astrophysics Data System (ADS)

      Jaghoub, Mahmoud

      2010-02-01

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

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

      PubMed

      Amovilli, C; Nagy, A

      2008-11-28

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

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

      NASA Technical Reports Server (NTRS)

      Stepniewski, W. Z.

      1979-01-01

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

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

      ERIC Educational Resources Information Center

      Trafimow, David; Rice, Stephen

      2008-01-01

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

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

      NASA Technical Reports Server (NTRS)

      Gebelein, H

      1939-01-01

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

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

      PubMed

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

      2016-02-01

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

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

      PubMed

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

      2013-09-01

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

    11. 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.

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

      SciTech Connect

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

      2005-06-15

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

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

      PubMed Central

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

      2010-01-01

      The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital theory and density functional theory. The X-Pol potential was designed to provide a novel theoretical framework for developing next-generation force fields for biomolecular simulations. Importantly, the X-Pol potential is a general method, which can be employed with any level of electronic structure theory. The present study illustrates the implementation of the X-Pol method using ab initio Hartree—Fock theory and hybrid density functional theory. The computational results are illustrated by considering a set of bimolecular complexes of small organic molecules and ions with water. The computed interaction energies and hydrogen bond geometries are in good accord with CCSD(T) calculations and B3LYP/aug-cc-pVDZ optimizations. PMID:19618944

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

      NASA Astrophysics Data System (ADS)

      Drinkard, Lynne Bradford

      1995-01-01

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

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

      SciTech Connect

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

      2010-04-15

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

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

      SciTech Connect

      Baalrud, Scott D.; Daligault, Jérôme

      2014-05-15

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

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

      NASA Astrophysics Data System (ADS)

      Doroud, Nima; Gomis, Jaume

      2013-12-01

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

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

      PubMed

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

      2003-10-13

      This review presents one of the eight theories of the quality of life (QOL) used for making the SEQOL (self-evaluation of quality of life) questionnaire or the quality of life as realizing life potential. This theory is strongly inspired by Maslow and the review furthermore serves as an example on how to fulfill the demand for an overall theory of life (or philosophy of life), which we believe is necessary for global and generic quality-of-life research. Whereas traditional medical science has often been inspired by mechanical models in its attempts to understand human beings, this theory takes an explicitly biological starting point. The purpose is to take a close view of life as a unique entity, which mechanical models are unable to do. This means that things considered to be beyond the individual's purely biological nature, notably the quality of life, meaning in life, and aspirations in life, are included under this wider, biological treatise. Our interpretation of the nature of all living matter is intended as an alternative to medical mechanism, which dates back to the beginning of the 20th century. New ideas such as the notions of the human being as nestled in an evolutionary and ecological context, the spontaneous tendency of self-organizing systems for realization and concord, and the central role of consciousness in interpreting, planning, and expressing human reality are unavoidable today in attempts to scientifically understand all living matter, including human life. PMID:14570994

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

      NASA Astrophysics Data System (ADS)

      March, N. H.

      2010-10-01

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

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

      NASA Technical Reports Server (NTRS)

      Batina, John T.

      2005-01-01

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

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

      NASA Astrophysics Data System (ADS)

      Nunes Ferreira, Cristine

      2004-12-01

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

    2. 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.

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

      NASA Astrophysics Data System (ADS)

      Chrzanowski, Janusz

      2008-12-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2016-04-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2015-05-01

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

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

      SciTech Connect

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

      2013-02-01

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

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

      SciTech Connect

      Verma, Prakash; Bartlett, Rodney J.

      2014-05-14

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

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

      NASA Astrophysics Data System (ADS)

      Tailleux, Remi

      2013-04-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2016-06-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2015-11-01

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

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

      SciTech Connect

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

      2014-07-21

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

    12. 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

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

      NASA Astrophysics Data System (ADS)

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

      2009-10-01

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

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

      NASA Technical Reports Server (NTRS)

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

      1993-01-01

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

    15. 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.

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

      SciTech Connect

      Tomboulis, E. T.

      2013-12-15

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

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

      PubMed

      Smith, Paul E

      2006-08-01

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

    18. 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

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

      PubMed Central

      Zambrowicz, E B; Colombini, M

      1993-01-01

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

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

      PubMed

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

      2014-09-10

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

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

      PubMed

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

      2016-04-12

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

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

      PubMed

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

      2008-01-21

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

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

      NASA Astrophysics Data System (ADS)

      Schlegel, H. Bernhard

      1986-04-01

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

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

      PubMed

      Jensen, Daniel S; Wasserman, Adam

      2016-08-01

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

    5. Benchmarking FeCr empirical potentials against density functional theory data

      NASA Astrophysics Data System (ADS)

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

      2010-10-01

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

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

      PubMed

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

      2016-10-19

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

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

      NASA Astrophysics Data System (ADS)

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

      2000-10-01

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

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

      SciTech Connect

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

      2000-10-15

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

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

      NASA Astrophysics Data System (ADS)

      Kropinski, M. C. A.

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

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

      NASA Technical Reports Server (NTRS)

      Reuther, J.; Jameson, A.

      1994-01-01

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

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

      SciTech Connect

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

      2010-10-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2014-07-01

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

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

      PubMed

      Chen, Gui-Qiang; Feldman, Mikhail

      2005-10-25

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

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

      NASA Technical Reports Server (NTRS)

      Musen, P.

      1974-01-01

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

    15. 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

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

      SciTech Connect

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

      2015-12-28

      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.

    17. 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.

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

      PubMed

      Kirby, Brian J; Hasselbrink, Ernest F

      2004-01-01

      This paper summarizes theory, experimental techniques, and the reported data pertaining to the zeta potential of silica and silicon with attention to use as microfluidic substrate materials, particularly for microchip chemical separations. Dependence on cation concentration, buffer and cation type, pH, cation valency, and temperature are discussed. The Debye-Hückel limit, which is often correctly treated as a good approximation for describing the ion concentration in the double layer, can lead to serious errors if it is extended to predict the dependence of zeta potential on the counterion concentration. For indifferent univalent electrolytes (e.g., sodium and potassium), two simple scalings for the dependence of zeta potential on counterion concentration can be derived in high- and low-zeta limits of the nonlinear Poisson-Boltzman equation solution in the double layer. It is shown that for most situations relevant to microchip separations, the high-zeta limit is most applicable, leading to the conclusion that the zeta potential on silica substrates is approximately proportional to the logarithm of the molar counterion concentration. The zeta vs. pH dependence measurements from several experiments are compared by normalizing the zeta based on concentration. PMID:14743473

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

      NASA Astrophysics Data System (ADS)

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

      1996-12-01

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

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

      DOE PAGESBeta

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

      2015-12-22

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

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

      NASA Astrophysics Data System (ADS)

      Perrot, F.; March, N. H.

      1990-04-01

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

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

      PubMed

      Dvir, Hila; Zlochiver, Sharon

      2011-01-01

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

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

      PubMed

      Jiang, Hong; Engel, Eberhard

      2005-12-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2012-06-01

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

    5. 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.

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

      PubMed

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

      2015-08-28

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

    7. 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.

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

      NASA Astrophysics Data System (ADS)

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

      2015-06-01

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

    9. 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.

    10. 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.

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

      SciTech Connect

      Hobbs, M.L.

      1997-12-01

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

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

      PubMed

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

      2016-01-01

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

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

      PubMed

      Wang, Hao; Yang, Weitao

      2016-06-14

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

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

      PubMed

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

      2012-12-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2016-07-01

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

    16. 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.

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

      PubMed

      Bartz, H-J

      2005-07-01

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

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

      NASA Technical Reports Server (NTRS)

      Hemsch, Michael J.

      1990-01-01

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

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

      PubMed Central

      Lorenzen, Kai

      2005-01-01

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

    20. 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"

    1. 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.

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

      NASA Astrophysics Data System (ADS)

      Lardizabal, Carlos F.; Souza, Rafael R.

      2016-07-01

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

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

      NASA Astrophysics Data System (ADS)

      Lardizabal, Carlos F.; Souza, Rafael R.

      2016-09-01

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

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

      NASA Technical Reports Server (NTRS)

      Pineda, Evan Jorge; Waas, Anthony M.

      2013-01-01

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

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

      ERIC Educational Resources Information Center

      Carlin, Deborah

      2011-01-01

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

    6. 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)…

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

      NASA Astrophysics Data System (ADS)

      Andreev, Oleg

      2016-05-01

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

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

      SciTech Connect

      Haba, Naoyuki; Takenaga, Kazunori; Yamashita, Toshifumi

      2005-01-15

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

    9. 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.

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

      SciTech Connect

      Tang, J.

      1994-03-01

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

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

      PubMed Central

      Klika, Karel D.

      2013-01-01

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

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

      SciTech Connect

      Zhang, Zhen-Lu; Huang, Yong-Chang

      2014-03-15

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

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

      PubMed Central

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

      2010-01-01

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

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

      PubMed

      Gripshover, Sarah J; Markman, Ellen M

      2013-08-01

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

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

      NASA Astrophysics Data System (ADS)

      Yamada, Daisuke; Yaffe, Laurence G.

      2006-09-01

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

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

      PubMed

      Miyoshi, Akiko; Ono, Hisashi

      2011-02-01

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

    17. 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…

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

      EPA Science Inventory

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

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

      NASA Astrophysics Data System (ADS)

      Filip, Radim; Zemánek, Pavel

      2016-06-01

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

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

      NASA Technical Reports Server (NTRS)

      Krisher, Timothy P.

      1987-01-01

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

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

      ERIC Educational Resources Information Center

      Elcoro, Luis; Etxebarria, Jesus

      2011-01-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2000-05-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2016-06-01

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

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

      NASA Astrophysics Data System (ADS)

      Hahn, Y. K.

      2014-12-01

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

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

      PubMed

      Hirvonen, J; Murtomäki, L; Kontturi, K

      1998-12-01

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

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

      NASA Astrophysics Data System (ADS)

      Sukhov, Andrei M.

      1991-04-01

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

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

      SciTech Connect

      Nadeau, H.

      1996-07-01

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

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

      SciTech Connect

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

      2014-12-15

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

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

      NASA Astrophysics Data System (ADS)

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

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

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

      NASA Astrophysics Data System (ADS)

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

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

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

      PubMed

      Frank, Aaron T; Andricioaei, Ioan

      2016-08-25

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

    12. 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.

    13. 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.

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

      NASA Technical Reports Server (NTRS)

      Bober, L. J.

      1974-01-01

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

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

      PubMed

      Su, Neil Qiang; Xu, Xin

      2016-05-10

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

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

      PubMed

      Huang, Chen

      2016-03-28

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

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

      NASA Astrophysics Data System (ADS)

      Huang, Chen

      2016-03-01

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

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

      SciTech Connect

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

      2005-07-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2015-10-01

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

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

      PubMed

      Jin, Yifan; Bartlett, Rodney J

      2016-07-21

      This manuscript presents the second, consistent density functional in the QTP (Quantum Theory Project) family, that is, the CAM-QTP(01). It is a new range-separated exchange-correlation functional in which the non-local exchange contribution is 100% at large separation. It follows the same basic principles of this family that the Kohn-Sham eigenvalues of the occupied orbitals approximately equal the vertical ionization energies, which is not fulfilled by most of the traditional density functional methods. This new CAM-QTP(01) functional significantly improves the accuracy of the vertical excitation energies especially for the Rydberg states in the test set. It also reproduces many other properties such as geometries, reaction barrier heights, and atomization energies. PMID:27448874

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

      SciTech Connect

      Amelino-Camelia, G. )

      1994-03-15

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

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

      Technology Transfer Automated Retrieval System (TEKTRAN)

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

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

      NASA Technical Reports Server (NTRS)

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

      1985-01-01

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

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

      ERIC Educational Resources Information Center

      Bates, Tim; And Others

      1995-01-01

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

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

      SciTech Connect

      Hahn, Y.K.

      2014-12-15

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

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

      NASA Astrophysics Data System (ADS)

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

      2012-01-01

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

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

      PubMed

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

      2013-07-01

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

    8. 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

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

      PubMed

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

      2015-12-15

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

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

      NASA Astrophysics Data System (ADS)

      Chrzanowski, Janusz

      2007-04-01

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

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

      SciTech Connect

      Mishonov, T.M. )

      1994-08-01

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

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

      SciTech Connect

      Eich, F. G.; Hellgren, Maria

      2014-12-14

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

    13. 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.

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

      NASA Astrophysics Data System (ADS)

      Zaslavsky, A.

      2015-02-01

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

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

      NASA Astrophysics Data System (ADS)

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

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

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

      NASA Technical Reports Server (NTRS)

      Stanitz, J. D.

      1980-01-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2015-11-01

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

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

      NASA Astrophysics Data System (ADS)

      Gan, Hin Hark; Eu, Byung Chan

      1993-09-01

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

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

      PubMed Central

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

      2011-01-01

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

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

      NASA Astrophysics Data System (ADS)

      Verma, Prakash; Bartlett, Rodney J.

      2016-07-01

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

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

      PubMed

      Verma, Prakash; Bartlett, Rodney J

      2016-07-21

      Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis. PMID:27448875

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

      NASA Astrophysics Data System (ADS)

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

      2016-01-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2014-04-01

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

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

      PubMed

      Hasselmo, Michael E

      2015-01-01

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

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

      PubMed

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

      2016-08-18

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

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

      PubMed

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

      2016-04-01

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

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

      NASA Technical Reports Server (NTRS)

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

      1991-01-01

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

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

      NASA Astrophysics Data System (ADS)

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

      1992-11-01

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

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

      NASA Technical Reports Server (NTRS)

      Ma, Q.; Tipping, R. H.

      1994-01-01

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

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

      PubMed

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

      2015-08-01

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

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

      NASA Technical Reports Server (NTRS)

      Ashby, Dale L.

      1999-01-01

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

    14. 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.

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

      PubMed

      Al-Abadi, Alaa M; Shahid, Shamsuddin

      2015-09-01

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

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

      SciTech Connect

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

      2013-10-20

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

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

      PubMed

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

      2014-01-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2015-08-01

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

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

      SciTech Connect

      Wu, Wei; Wang, Jin

      2014-09-14

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

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

      SciTech Connect

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

      2008-01-01

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

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

      NASA Astrophysics Data System (ADS)

      Rudra, Prabir; 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.

    2. 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.

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

      PubMed Central

      Wang, Min; Ma, Haifen

      2016-01-01

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

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

      PubMed

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

      2015-10-01

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

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

      NASA Astrophysics Data System (ADS)

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

      1998-02-01

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

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

      PubMed

      Howarth, Caroline; Foster, Juliet; Dorrer, Nike

      2004-03-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2014-12-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2014-12-01

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

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

      PubMed

      Takahashi, Ryouta; Hasegawa, Koji; Noguchi, Takumi

      2008-06-17

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

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

      ERIC Educational Resources Information Center

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

      2011-01-01

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

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

      NASA Astrophysics Data System (ADS)

      Nagy, Á.

      1990-10-01

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

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

      PubMed

      Nagy, A; Amovilli, C

      2008-03-21

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

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

      NASA Technical Reports Server (NTRS)

      Hesse, Michael; Birn, Joachim; Schindler, Karl

      1990-01-01

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

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

      PubMed Central

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

      2015-01-01

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

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

      PubMed

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

      2015-01-01

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

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

      SciTech Connect

      Jursic, B.S.

      1996-12-31

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

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

      NASA Astrophysics Data System (ADS)

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

      2014-05-01

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

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

      NASA Technical Reports Server (NTRS)

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

      1979-01-01

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

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

      NASA Astrophysics Data System (ADS)

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

      1998-05-01

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

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

      ERIC Educational Resources Information Center

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

      2014-01-01

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

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

      Technology Transfer Automated Retrieval System (TEKTRAN)

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

    2. 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

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

      PubMed

      Rooman, Marianne; Wintjens, René

      2014-04-01

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

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

      NASA Astrophysics Data System (ADS)

      Kurzweil, Yair; Head-Gordon, Martin

      2009-07-01

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

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

      SciTech Connect

      Kurzweil, Yair; Head-Gordon, Martin

      2009-07-15

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

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

      NASA Technical Reports Server (NTRS)

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

      1976-01-01

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

    7. 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.

    8. 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.

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

      NASA Astrophysics Data System (ADS)

      Los, Victor F.; Los, Nicholas V.

      2016-04-01

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

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

      NASA Technical Reports Server (NTRS)

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

      1979-01-01

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

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

      PubMed

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

      2016-07-18

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

    12. 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.

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

      PubMed

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

      2016-02-24

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

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

      NASA Astrophysics Data System (ADS)

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

      2016-02-01

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

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

      PubMed

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

      2016-05-10

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

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

      NASA Astrophysics Data System (ADS)

      Baloïtcha, Ezinvi; Balint-Kurti, Gabriel G.

      2005-07-01

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

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

      PubMed

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

      2009-09-28

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

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

      NASA Technical Reports Server (NTRS)

      Pineda, Evan J.; Waas, Anthony M.

      2012-01-01

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

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

      NASA Technical Reports Server (NTRS)

      Pineda, Evan J.; Waas, Anthony M.

      2011-01-01

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

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

      NASA Astrophysics Data System (ADS)

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

      2016-06-01

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

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

      PubMed

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

      2013-05-30

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

    2. 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

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

      NASA Astrophysics Data System (ADS)

      Weatherford, Charles; Gebremedhin, Daniel

      2016-03-01

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

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

      NASA Astrophysics Data System (ADS)

      Li, Wu-Xiong; Keyes, T.

      1999-09-01

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

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

      NASA Astrophysics Data System (ADS)

      Yonehara, Takehiro; Takatsuka, Kazuo

      2012-12-01

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

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

      PubMed

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

      2010-07-15

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

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

      PubMed

      Rahmati, Omid; Melesse, Assefa M

      2016-10-15

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

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

      NASA Astrophysics Data System (ADS)

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

      2012-04-01

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

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

      PubMed

      Tan, Samuel Y S; Izgorodina, Ekaterina I

      2016-06-14

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

    10. 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