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Sample records for generalized kohn-sham local

  1. Local-scaling transformations and the direct determination of Kohn--Sham orbitals and potentials for beryllium

    International Nuclear Information System (INIS)

    Ludena, E.V.; Maldonado, J.; Lopez-Boada, R.; Koga, T.; Kryachko, E.S.

    1995-01-01

    Local-scaling transformations are used in the present work to obtain accurate Kohn--Sham 1s and 2s orbitals for the beryllium atom by means of a density-constrained variation of the single-determinant kinetic energy functional. An analytic representation of these Kohn--Sham orbitals is given and the quality of the different types of orbitals generated is discussed with particular reference to their kinetic energy and momenta mean values. In addition, we determine the effective Kohn--Sham potential and analyze it in terms of its exchange-only and correlation contributions

  2. Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?

    International Nuclear Information System (INIS)

    Theophilou, Iris; Helbig, Nicole; Lathiotakis, Nektarios N.; Gidopoulos, Nikitas I.; Rubio, Angel

    2015-01-01

    Recently, an approximate theoretical framework was introduced, called local reduced density matrix functional theory (local-RDMFT), where functionals of the one-body reduced density matrix (1-RDM) are minimized under the additional condition that the optimal orbitals satisfy a single electron Schrödinger equation with a local potential. In the present work, we focus on the character of these optimal orbitals. In particular, we compare orbitals obtained by local-RDMFT with those obtained with the full minimization (without the extra condition) by contrasting them against the exact NOs and orbitals from a density functional calculation using the local density approximation (LDA). We find that the orbitals from local-RMDFT are very close to LDA orbitals, contrary to those of the full minimization that resemble the exact NOs. Since local RDMFT preserves the good quality of the description of strong static correlation, this finding opens the way to a mixed density/density matrix scheme, where Kohn-Sham orbitals obtain fractional occupations from a minimization of the occupation numbers using 1-RDM functionals. This will allow for a description of strong correlation at a cost only minimally higher than a density functional calculation

  3. The Hartree product and the description of local and global quantities in atomic systems: A study within Kohn-Sham theory

    International Nuclear Information System (INIS)

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

    2000-01-01

    The Hartree product is analyzed in the context of Kohn-Sham theory. The differential equations that emerge from this theory are solved with the optimized effective potential using the Krieger, Li, and Iafrate approximation, in order to get a local potential as required by the ordinary Kohn-Sham procedure. Because the diagonal terms of the exact exchange energy are included in Hartree theory, it is self-interaction free and the exchange potential has the proper asymptotic behavior. We have examined the impact of this correct asymptotic behavior on local and global properties using this simple model to approximate the exchange energy. Local quantities, such as the exchange potential and the average local electrostatic potential are used to examine whether the shell structure in an atom is revealed by this theory. Global quantities, such as the highest occupied orbital energy (related to the ionization potential) and the exchange energy are also calculated. These quantities are contrasted with those obtained from calculations with the local density approximation, the generalized gradient approximation, and the self-interaction correction approach proposed by Perdew and Zunger. We conclude that the main characteristics in an atomic system are preserved with the Hartree theory. In particular, the behavior of the exchange potential obtained in this theory is similar to those obtained within other Kohn-Sham approximations. (c) 2000 American Institute of Physics

  4. Understanding band gaps of solids in generalized Kohn-Sham theory.

    Science.gov (United States)

    Perdew, John P; Yang, Weitao; Burke, Kieron; Yang, Zenghui; Gross, Eberhard K U; Scheffler, Matthias; Scuseria, Gustavo E; Henderson, Thomas M; Zhang, Igor Ying; Ruzsinszky, Adrienn; Peng, Haowei; Sun, Jianwei; Trushin, Egor; Görling, Andreas

    2017-03-14

    The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn-Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate functional if the GKS potential operator is continuous and the density change is delocalized when an electron or hole is added. Our theorem explains how GKS band gaps from metageneralized gradient approximations (meta-GGAs) and hybrid functionals can be more realistic than those from GGAs or even from the exact KS potential. The theorem also follows from earlier work. The band edges in the GKS one-electron spectrum are also related to measurable energies. A linear chain of hydrogen molecules, solid aluminum arsenide, and solid argon provide numerical illustrations.

  5. A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues

    International Nuclear Information System (INIS)

    Schmidt, Tobias; Kümmel, Stephan; Kraisler, Eli; Makmal, Adi; Kronik, Leeor

    2014-01-01

    We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free of one-electron self-interaction, respects constraints derived from uniform coordinate scaling, and has the correct asymptotic behavior of the xc energy density. It contains one parameter that is not determined ab initio. We investigate whether it is possible to construct a functional that yields accurate binding energies and affords other advantages, specifically Kohn-Sham eigenvalues that reliably reflect ionization potentials. Tests for a set of atoms and small molecules show that within our local-hybrid form accurate binding energies can be achieved by proper optimization of the free parameter in our functional, along with an improvement in dissociation energy curves and in Kohn-Sham eigenvalues. However, the correspondence of the latter to experimental ionization potentials is not yet satisfactory, and if we choose to optimize their prediction, a rather different value of the functional's parameter is obtained. We put this finding in a larger context by discussing similar observations for other functionals and possible directions for further functional development that our findings suggest

  6. Variational method for inverting the Kohn-Sham procedure

    International Nuclear Information System (INIS)

    Kadantsev, Eugene S.; Stott, M.J.

    2004-01-01

    A procedure based on a variational principle is developed for determining the local Kohn-Sham (KS) potential corresponding to a given ground-state electron density. This procedure is applied to calculate the exchange-correlation part of the effective Kohn-Sham (KS) potential for the neon atom and the methane molecule

  7. Novel Approaches to Spectral Properties of Correlated Electron Materials: From Generalized Kohn-Sham Theory to Screened Exchange Dynamical Mean Field Theory

    Science.gov (United States)

    Delange, Pascal; Backes, Steffen; van Roekeghem, Ambroise; Pourovskii, Leonid; Jiang, Hong; Biermann, Silke

    2018-04-01

    The most intriguing properties of emergent materials are typically consequences of highly correlated quantum states of their electronic degrees of freedom. Describing those materials from first principles remains a challenge for modern condensed matter theory. Here, we review, apply and discuss novel approaches to spectral properties of correlated electron materials, assessing current day predictive capabilities of electronic structure calculations. In particular, we focus on the recent Screened Exchange Dynamical Mean-Field Theory scheme and its relation to generalized Kohn-Sham Theory. These concepts are illustrated on the transition metal pnictide BaCo2As2 and elemental zinc and cadmium.

  8. Time-dependent Kohn-Sham approach to quantum electrodynamics

    International Nuclear Information System (INIS)

    Ruggenthaler, M.; Mackenroth, F.; Bauer, D.

    2011-01-01

    We prove a generalization of the van Leeuwen theorem toward quantum electrodynamics, providing the formal foundations of a time-dependent Kohn-Sham construction for coupled quantized matter and electromagnetic fields. We circumvent the symmetry-causality problems associated with the action-functional approach to Kohn-Sham systems. We show that the effective external four-potential and four-current of the Kohn-Sham system are uniquely defined and that the effective four-current takes a very simple form. Further we rederive the Runge-Gross theorem for quantum electrodynamics.

  9. Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

    Science.gov (United States)

    Motamarri, Phani; Gavini, Vikram

    2018-04-01

    We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x . These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique [P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127 (2014), 10.1103/PhysRevB.90.115127].

  10. Kohn-Sham Theory for Ground-State Ensembles

    International Nuclear Information System (INIS)

    Ullrich, C. A.; Kohn, W.

    2001-01-01

    An electron density distribution n(r) which can be represented by that of a single-determinant ground state of noninteracting electrons in an external potential v(r) is called pure-state v -representable (P-VR). Most physical electronic systems are P-VR. Systems which require a weighted sum of several such determinants to represent their density are called ensemble v -representable (E-VR). This paper develops formal Kohn-Sham equations for E-VR physical systems, using the appropriate coupling constant integration. It also derives local density- and generalized gradient approximations, and conditions and corrections specific to ensembles

  11. Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations.

    Science.gov (United States)

    Golze, Dorothea; Iannuzzi, Marcella; Hutter, Jürg

    2017-05-09

    A local resolution-of-the-identity (LRI) approach is introduced in combination with the Gaussian and plane waves (GPW) scheme to enable large-scale Kohn-Sham density functional theory calculations. In GPW, the computational bottleneck is typically the description of the total charge density on real-space grids. Introducing the LRI approximation, the linear scaling of the GPW approach with respect to system size is retained, while the prefactor for the grid operations is reduced. The density fitting is an O(N) scaling process implemented by approximating the atomic pair densities by an expansion in one-center fit functions. The computational cost for the grid-based operations becomes negligible in LRIGPW. The self-consistent field iteration is up to 30 times faster for periodic systems dependent on the symmetry of the simulation cell and on the density of grid points. However, due to the overhead introduced by the local density fitting, single point calculations and complete molecular dynamics steps, including the calculation of the forces, are effectively accelerated by up to a factor of ∼10. The accuracy of LRIGPW is assessed for different systems and properties, showing that total energies, reaction energies, intramolecular and intermolecular structure parameters are well reproduced. LRIGPW yields also high quality results for extended condensed phase systems such as liquid water, ice XV, and molecular crystals.

  12. MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids.

    Science.gov (United States)

    Yu, Haoyu S; He, Xiao; Truhlar, Donald G

    2016-03-08

    Kohn-Sham density functional theory is widely used for applications of electronic structure theory in chemistry, materials science, and condensed-matter physics, but the accuracy depends on the quality of the exchange-correlation functional. Here, we present a new local exchange-correlation functional called MN15-L that predicts accurate results for a broad range of molecular and solid-state properties including main-group bond energies, transition metal bond energies, reaction barrier heights, noncovalent interactions, atomic excitation energies, ionization potentials, electron affinities, total atomic energies, hydrocarbon thermochemistry, and lattice constants of solids. The MN15-L functional has the same mathematical form as a previous meta-nonseparable gradient approximation exchange-correlation functional, MN12-L, but it is improved because we optimized it against a larger database, designated 2015A, and included smoothness restraints; the optimization has a much better representation of transition metals. The mean unsigned error on 422 chemical energies is 2.32 kcal/mol, which is the best among all tested functionals, with or without nonlocal exchange. The MN15-L functional also provides good results for test sets that are outside the training set. A key issue is that the functional is local (no nonlocal exchange or nonlocal correlation), which makes it relatively economical for treating large and complex systems and solids. Another key advantage is that medium-range correlation energy is built in so that one does not need to add damped dispersion by molecular mechanics in order to predict accurate noncovalent binding energies. We believe that the MN15-L functional should be useful for a wide variety of applications in chemistry, physics, materials science, and molecular biology.

  13. Single-particle properties from Kohn-Sham Green's functions

    International Nuclear Information System (INIS)

    Bhattacharyya, Anirban; Furnstahl, R.J.

    2005-01-01

    An effective action approach to Kohn-Sham density functional theory is used to illustrate how the exact Green's function can be calculated in terms of the Kohn-Sham Green's function. An example based on Skyrme energy functionals shows that single-particle Kohn-Sham spectra can be improved by adding sources used to construct the energy functional

  14. On extending Kohn-Sham density functionals to systems with fractional number of electrons.

    Science.gov (United States)

    Li, Chen; Lu, Jianfeng; Yang, Weitao

    2017-06-07

    We analyze four ways of formulating the Kohn-Sham (KS) density functionals with a fractional number of electrons, through extending the constrained search space from the Kohn-Sham and the generalized Kohn-Sham (GKS) non-interacting v-representable density domain for integer systems to four different sets of densities for fractional systems. In particular, these density sets are (I) ensemble interacting N-representable densities, (II) ensemble non-interacting N-representable densities, (III) non-interacting densities by the Janak construction, and (IV) non-interacting densities whose composing orbitals satisfy the Aufbau occupation principle. By proving the equivalence of the underlying first order reduced density matrices associated with these densities, we show that sets (I), (II), and (III) are equivalent, and all reduce to the Janak construction. Moreover, for functionals with the ensemble v-representable assumption at the minimizer, (III) reduces to (IV) and thus justifies the previous use of the Aufbau protocol within the (G)KS framework in the study of the ground state of fractional electron systems, as defined in the grand canonical ensemble at zero temperature. By further analyzing the Aufbau solution for different density functional approximations (DFAs) in the (G)KS scheme, we rigorously prove that there can be one and only one fractional occupation for the Hartree Fock functional, while there can be multiple fractional occupations for general DFAs in the presence of degeneracy. This has been confirmed by numerical calculations using the local density approximation as a representative of general DFAs. This work thus clarifies important issues on density functional theory calculations for fractional electron systems.

  15. Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations.

    Science.gov (United States)

    van Meer, R; Gritsenko, O V; Baerends, E J

    2014-10-14

    In recent years, several benchmark studies on the performance of large sets of functionals in time-dependent density functional theory (TDDFT) calculations of excitation energies have been performed. The tested functionals do not approximate exact Kohn-Sham orbitals and orbital energies closely. We highlight the advantages of (close to) exact Kohn-Sham orbitals and orbital energies for a simple description, very often as just a single orbital-to-orbital transition, of molecular excitations. Benchmark calculations are performed for the statistical average of orbital potentials (SAOP) functional for the potential [J. Chem. Phys. 2000, 112, 1344; 2001, 114, 652], which approximates the true Kohn-Sham potential much better than LDA, GGA, mGGA, and hybrid potentials do. An accurate Kohn-Sham potential does not only perform satisfactorily for calculated vertical excitation energies of both valence and Rydberg transitions but also exhibits appealing properties of the KS orbitals including occupied orbital energies close to ionization energies, virtual-occupied orbital energy gaps very close to excitation energies, realistic shapes of virtual orbitals, leading to straightforward interpretation of most excitations as single orbital transitions. We stress that such advantages are completely lost in time-dependent Hartree-Fock and partly in hybrid approaches. Many excitations and excitation energies calculated with local density, generalized gradient, and hybrid functionals are spurious. There is, with an accurate KS, or even the LDA or GGA potentials, nothing problematic about the "band gap" in molecules: the HOMO-LUMO gap is close to the first excitation energy (the optical gap).

  16. Propagators for the time-dependent Kohn-Sham equations

    International Nuclear Information System (INIS)

    Castro, Alberto; Marques, Miguel A. L.; Rubio, Angel

    2004-01-01

    In this paper we address the problem of the numerical integration of the time-dependent Schroedinger equation i∂ t φ=Hφ. In particular, we are concerned with the important case where H is the self-consistent Kohn-Sham Hamiltonian that stems from time-dependent functional theory. As the Kohn-Sham potential depends parametrically on the time-dependent density, H is in general time dependent, even in the absence of an external time-dependent field. The present analysis also holds for the description of the excited state dynamics of a many-electron system under the influence of arbitrary external time-dependent electromagnetic fields. Our discussion is separated in two parts: (i) First, we look at several algorithms to approximate exp(A), where A is a time-independent operator [e.g., A=-iΔtH(τ) for some given time τ]. In particular, polynomial expansions, projection in Krylov subspaces, and split-operator methods are investigated. (ii) We then discuss different approximations for the time-evolution operator, such as the midpoint and implicit rules, and Magnus expansions. Split-operator techniques can also be modified to approximate the full time-dependent propagator. As the Hamiltonian is time dependent, problem (ii) is not equivalent to (i). All these techniques have been implemented and tested in our computer code OCTOPUS, but can be of general use in other frameworks and implementations

  17. Time-dependent internal density functional theory formalism and Kohn-Sham scheme for self-bound systems

    International Nuclear Information System (INIS)

    Messud, Jeremie

    2009-01-01

    The stationary internal density functional theory (DFT) formalism and Kohn-Sham scheme are generalized to the time-dependent case. It is proven that, in the time-dependent case, the internal properties of a self-bound system (such as an atomic nuclei or a helium droplet) are all defined by the internal one-body density and the initial state. A time-dependent internal Kohn-Sham scheme is set up as a practical way to compute the internal density. The main difference from the traditional DFT formalism and Kohn-Sham scheme is the inclusion of the center-of-mass correlations in the functional.

  18. On the physical nature and chemical utility of Kohn-Sham orbitals

    International Nuclear Information System (INIS)

    Baerends, E.J.

    1996-01-01

    Density functional calculations almost invariably use the one-electron Kohn-Sham orbitals to calculate the electron density. It is sometimes stated that these KS orbitals have no special physical meaning, but are constructs, arising in the KS formulation of DFT, that are only useful to obtain the density. We will argue that on the contrary the KS orbitals are often very similar to the molecular orbitals that arise in the Hartree-Fock model. When they differ the Kohn-Sham orbitals have certain advantageous properties and correspond in fact more closely to the orbitals used explicitly or implicitly in qualitative MO theory. The arguments of QMO theory, with their emphasis on bonding and antibonding nature of MOs, do hold perfectly for KS orbitals. The reason that Kohn-Sham orbitals are meaningful objects is related to the fact that the effective one-electron Kohn-Sham potential embodies the effects of electron correlation. It has recently become possible to calculate accurate Kohn-Sham potentials from accurate electron densities. This offers the possibility to study the structure of KS potentials (steps, peaks) and to relate this structure to electron correlation. More importantly, given exact Kohn-Sham potentials and orbitals it is possible to construct an exchange-correlation energy density that will, after integration over space, yield the exact exchange-correlation energy. It is possible to relate the local features of the exact energy density to aspects of electron correlation. The exact energy density may be used to judge existing model exchange-correlation energy densities and hopefully it will be helpful to devise improvements

  19. The static response function in Kohn-Sham theory: An appropriate basis for its matrix representation in case of finite AO basis sets

    International Nuclear Information System (INIS)

    Kollmar, Christian; Neese, Frank

    2014-01-01

    The role of the static Kohn-Sham (KS) response function describing the response of the electron density to a change of the local KS potential is discussed in both the theory of the optimized effective potential (OEP) and the so-called inverse Kohn-Sham problem involving the task to find the local KS potential for a given electron density. In a general discussion of the integral equation to be solved in both cases, it is argued that a unique solution of this equation can be found even in case of finite atomic orbital basis sets. It is shown how a matrix representation of the response function can be obtained if the exchange-correlation potential is expanded in terms of a Schmidt-orthogonalized basis comprising orbitals products of occupied and virtual orbitals. The viability of this approach in both OEP theory and the inverse KS problem is illustrated by numerical examples

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

    Science.gov (United States)

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

    2018-02-13

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

  1. A Kohn-Sham system at zero temperature

    International Nuclear Information System (INIS)

    Cornean, H; Hoke, K; Neidhardt, H; Racec, P N; Rehberg, J

    2008-01-01

    A one-dimensional Kohn-Sham system for spin particles is considered which effectively describes semiconductor nanostructures, and which is investigated at zero temperature. We prove the existence of solutions and derive a priori estimates. For this purpose we find estimates for eigenvalues of the Schroedinger operator with effective Kohn-Sham potential and obtain W 1,2 -bounds of the associated particle density operator. Afterwards, compactness and continuity results allow us to apply Schauder's fixed point theorem. In the case of vanishing exchange-correlation potential uniqueness is shown by monotonicity arguments. Finally, we investigate the behavior of the system if the temperature approaches zero

  2. Open-system Kohn-Sham density functional theory.

    Science.gov (United States)

    Zhou, Yongxi; Ernzerhof, Matthias

    2012-03-07

    A simple model for electron transport through molecules is provided by the source-sink potential (SSP) method [F. Goyer, M. Ernzerhof, and M. Zhuang, J. Chem. Phys. 126, 144104 (2007)]. In SSP, the boundary conditions of having an incoming and outgoing electron current are enforced through complex potentials that are added to the Hamiltonian. Depending on the sign of the imaginary part of the potentials, current density is generated or absorbed. In this way, a finite system can be used to model infinite molecular electronic devices. The SSP has originally been developed for the Hückel method and subsequently it has been extended [F. Goyer and M. Ernzerhof, J. Chem. Phys. 134, 174101 (2011)] to the Hubbard model. Here we present a step towards its generalization for first-principles electronic structure theory methods. In particular, drawing on our earlier work, we discuss a new generalized density functional theory for complex non-Hermitian Hamiltonians. This theory enables us to combine SSP and Kohn-Sham theory to obtain a method for the description of open systems that exchange current density with their environment. Similarly, the Hartree-Fock method is extended to the realm of non-Hermitian, SSP containing Hamiltonians. As a proof of principle, we present the first applications of complex-density functional theory (CODFT) as well as non-Hermitian Hartree-Fock theory to electron transport through molecules. © 2012 American Institute of Physics

  3. Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh

    International Nuclear Information System (INIS)

    Zhang Dier; Shen Lihua; Zhou Aihui; Gong Xingao

    2008-01-01

    A finite element (FE) method with self-adaptive mesh-refinement technique is developed for solving the density functional Kohn-Sham equations. The FE method adopts local piecewise polynomials basis functions, which produces sparsely structured matrices of Hamiltonian. The method is well suitable for parallel implementation without using Fourier transform. In addition, the self-adaptive mesh-refinement technique can control the computational accuracy and efficiency with optimal mesh density in different regions

  4. A Kohn-Sham system at zero temperature

    DEFF Research Database (Denmark)

    Cornean, Horia; Hoke, K.; Neidhardt, H.

    2008-01-01

    A one-dimensional Kohn-Sham system for spin particles is considered which effectively describes semiconductor nanostructures, and which is investigated at zero temperature. We prove the existence of solutions and derive a priori estimates. For this purpose we find estimates for eigenvalues...... by monotonicity arguments. Finally, we investigate the behavior of the system if the temperature approaches zero....

  5. Poisson equation in the Kohn-Sham Coulomb problem

    OpenAIRE

    Manby, F. R.; Knowles, Peter James

    2001-01-01

    We apply the Poisson equation to the quantum mechanical Coulomb problem for many-particle systems. By introducing a suitable basis set, the two-electron Coulomb integrals become simple overlaps. This offers the possibility of very rapid linear-scaling treatment of the Coulomb contribution to Kohn-Sham theory.

  6. Strong Correlation in Kohn-Sham Density Functional Theory

    NARCIS (Netherlands)

    Malet, F.; Gori Giorgi, P.

    2012-01-01

    We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly nonlocal density functional whose functional derivative can be easily constructed,

  7. A spectral scheme for Kohn-Sham density functional theory of clusters

    Science.gov (United States)

    Banerjee, Amartya S.; Elliott, Ryan S.; James, Richard D.

    2015-04-01

    Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems - the plane-wave method - is a spectral method based on eigenfunction expansion, we formulate a spectral method designed towards solving the Kohn-Sham equations for clusters. This allows for efficient calculation of the electronic structure of clusters (and molecules) with high accuracy and systematic convergence properties without the need for any artificial periodicity. The basis functions in this method form a complete orthonormal set and are expressible in terms of spherical harmonics and spherical Bessel functions. Computation of the occupied eigenstates of the discretized Kohn-Sham Hamiltonian is carried out using a combination of preconditioned block eigensolvers and Chebyshev polynomial filter accelerated subspace iterations. Several algorithmic and computational aspects of the method, including computation of the electrostatics terms and parallelization are discussed. We have implemented these methods and algorithms into an efficient and reliable package called ClusterES (Cluster Electronic Structure). A variety of benchmark calculations employing local and non-local pseudopotentials are carried out using our package and the results are compared to the literature. Convergence properties of the basis set are discussed through numerical examples. Computations involving large systems that contain thousands of electrons are demonstrated to highlight the efficacy of our methodology. The use of our method to study clusters with arbitrary point group symmetries is briefly discussed.

  8. Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals.

    Science.gov (United States)

    Li, Chen; Lu, Jianfeng; Yang, Weitao

    2015-12-14

    We develop the gentlest ascent dynamics for Kohn-Sham density functional theory to search for the index-1 saddle points on the energy landscape of the Kohn-Sham density functionals. These stationary solutions correspond to excited states in the ground state functionals. As shown by various examples, the first excited states of many chemical systems are given by these index-1 saddle points. Our novel approach provides an alternative, more robust way to obtain these excited states, compared with the widely used ΔSCF approach. The method can be easily generalized to target higher index saddle points. Our results also reveal the physical interest and relevance of studying the Kohn-Sham energy landscape.

  9. ELSI: A unified software interface for Kohn-Sham electronic structure solvers

    Science.gov (United States)

    Yu, Victor Wen-zhe; Corsetti, Fabiano; García, Alberto; Huhn, William P.; Jacquelin, Mathias; Jia, Weile; Lange, Björn; Lin, Lin; Lu, Jianfeng; Mi, Wenhui; Seifitokaldani, Ali; Vázquez-Mayagoitia, Álvaro; Yang, Chao; Yang, Haizhao; Blum, Volker

    2018-01-01

    Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. Comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.

  10. Kohn-Sham potentials for fullerenes and spherical molecules

    International Nuclear Information System (INIS)

    Pavlyukh, Y.; Berakdar, J.

    2010-01-01

    We present a procedure for the construction of accurate Kohn-Sham potentials of quasispherical molecules starting from the first-principles valence densities. The method is demonstrated for the case of icosahedral C 20 2+ and C 60 molecules. Provided the density is N representable the Hohenberg-Kohn theorem guarantees the uniqueness of the obtained potentials. The potential is iteratively built following the suggestion of R. van Leeuwen and E. J. Baerends [Phys. Rev. A 49, 2421 (1994)]. The high symmetry of the molecules allows a parametrization of the angular dependence of the densities and the potentials using a small number of symmetry-adapted spherical harmonics. The radial behavior of these quantities is represented on a grid and the density is reconstructed from the approximate potential by numerically solving the coupled-channel Kohn-Sham equations. Subsequently, the potential is updated and the procedure is continued until convergence is achieved.

  11. Bypassing the Kohn-Sham equations with machine learning.

    Science.gov (United States)

    Brockherde, Felix; Vogt, Leslie; Li, Li; Tuckerman, Mark E; Burke, Kieron; Müller, Klaus-Robert

    2017-10-11

    Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields. Machine learning holds the promise of learning the energy functional via examples, bypassing the need to solve the Kohn-Sham equations. This should yield substantial savings in computer time, allowing larger systems and/or longer time-scales to be tackled, but attempts to machine-learn this functional have been limited by the need to find its derivative. The present work overcomes this difficulty by directly learning the density-potential and energy-density maps for test systems and various molecules. We perform the first molecular dynamics simulation with a machine-learned density functional on malonaldehyde and are able to capture the intramolecular proton transfer process. Learning density models now allows the construction of accurate density functionals for realistic molecular systems.Machine learning allows electronic structure calculations to access larger system sizes and, in dynamical simulations, longer time scales. Here, the authors perform such a simulation using a machine-learned density functional that avoids direct solution of the Kohn-Sham equations.

  12. Towards a Kohn-Sham potential via the optimized effective-potential method

    International Nuclear Information System (INIS)

    Norman, M.R.; Koelling, D.D.

    1984-01-01

    The optimized effective-potential (OEP) method is applied to a self-interaction-corrected local-spin-density (SIC-LSD) energy functional. The local potential which results has the useful properties of being both self-interaction free and orbital independent, and it can thus be regarded as a good approximation to the exact Kohn-Sham potential. A number of atomic systems are examined in the exchange-only and in the Ceperley-Alder exchange-correlation approximations. The resulting total energies are very close to those obtained by previous applications of the LSD-SIC functional. The resultant potentials are structurally similar to those derived by applying the OEP method to a Hartree-Fock Hamiltonian: showing much improved behavior over the local-spin-density approximation in both large- and small-r regions as well as the characteristic intershell cusplike structure. The eigenvalues have less formal significance than the more standard approaches, especially those for unoccupied orbitals which seem to have no significance whatsoever. Nonetheless, the highest occupied eigenvalue agrees closely with the conventional LSD-SIC value. However, for the deeper levels, each eigenvalue lies higher than the comparable eigenvalue of the conventional SIC, although lower than the eigenvalue of the LSD potential: the deeper the level, the larger the difference. This property follows from the nonvariational character of the eigenvalues, and it is shown that one can obtain realistic excitation spectra from this formalism by utilizing the appropriate variational quantity. The results obtained illustrate some of the less understood issues in the application of the Kohn-Sham procedure within density-functional theory

  13. On the relation between the Hartree-Fock and Kohn-Sham approaches

    Energy Technology Data Exchange (ETDEWEB)

    Amusia, M.Ya. [Racah Institute of Physics, Hebrew University, 91904 Jerusalem (Israel); A.F. Ioffe Physical-Technical Institute, 194021 St. Petersburg (Russian Federation); Msezane, A.Z. [CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States); Shaginyan, V.R. [CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States); Petersburg Nuclear Physics Institute, 188300 Gatchina (Russian Federation)]. E-mail: vrshag@thd.pnpi.spb.ru; Sokolovski, D. [Queen' s University of Belfast, Belfast BT7 1NN (United Kingdom)

    2004-09-13

    We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not v-representable, i.e., do not correspond to any ground state of a N non-interacting electron systems in a local external potential. For this reason, the KS theory, which finds a minimum on a different subset of all densities, can overestimate the ground state energy, as compared to the HF result. The discrepancy between the two approaches provides no grounds to assume that either the KS theory or the density functional theory suffers from internal contradictions.

  14. On the relation between the Hartree-Fock and Kohn-Sham approaches

    International Nuclear Information System (INIS)

    Amusia, M.Ya.; Msezane, A.Z.; Shaginyan, V.R.; Sokolovski, D.

    2004-01-01

    We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not v-representable, i.e., do not correspond to any ground state of a N non-interacting electron systems in a local external potential. For this reason, the KS theory, which finds a minimum on a different subset of all densities, can overestimate the ground state energy, as compared to the HF result. The discrepancy between the two approaches provides no grounds to assume that either the KS theory or the density functional theory suffers from internal contradictions

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-07-21

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

  16. Construction of integrable model Kohn-Sham potentials by analysis of the structure of functional derivatives

    International Nuclear Information System (INIS)

    Gaiduk, Alex P.; Staroverov, Viktor N.

    2011-01-01

    A directly approximated exchange-correlation potential should, by construction, be a functional derivative of some density functional in order to avoid unphysical results. Using generalized gradient approximations (GGAs) as an example, we show that functional derivatives of explicit density functionals have a very rigid inner structure, the knowledge of which allows one to build the entire functional derivative from a small part. Based on this analysis, we develop a method for direct construction of integrable Kohn-Sham potentials. As an illustration, we transform the model potential of van Leeuwen and Baerends (which is not a functional derivative) into a semilocal exchange potential that has a parent GGA, yields accurate energies, and is free from the artifacts inherent in existing semilocal potential approximations.

  17. Properties of Augmented Kohn-Sham Potential for Energy as Simple Sum of Orbital Energies.

    Science.gov (United States)

    Zahariev, Federico; Levy, Mel

    2017-01-12

    A recent modification to the traditional Kohn-Sham method ( Levy , M. ; Zahariev , F. Phys. Rev. Lett. 2014 , 113 , 113002 ; Levy , M. ; Zahariev , F. Mol. Phys. 2016 , 114 , 1162 - 1164 ), which gives the ground-state energy as a direct sum of the occupied orbital energies, is discussed and its properties are numerically illustrated on representative atoms and ions. It is observed that current approximate density functionals tend to give surprisingly small errors for the highest occupied orbital energies that are obtained with the augmented potential. The appropriately shifted Kohn-Sham potential is the basic object within this direct-energy Kohn-Sham method and needs to be approximated. To facilitate approximations, several constraints to the augmented Kohn-Sham potential are presented.

  18. A multilevel correction adaptive finite element method for Kohn-Sham equation

    Science.gov (United States)

    Hu, Guanghui; Xie, Hehu; Xu, Fei

    2018-02-01

    In this paper, an adaptive finite element method is proposed for solving Kohn-Sham equation with the multilevel correction technique. In the method, the Kohn-Sham equation is solved on a fixed and appropriately coarse mesh with the finite element method in which the finite element space is kept improving by solving the derived boundary value problems on a series of adaptively and successively refined meshes. A main feature of the method is that solving large scale Kohn-Sham system is avoided effectively, and solving the derived boundary value problems can be handled efficiently by classical methods such as the multigrid method. Hence, the significant acceleration can be obtained on solving Kohn-Sham equation with the proposed multilevel correction technique. The performance of the method is examined by a variety of numerical experiments.

  19. Velocity form of the Kohn-Sham frequency-dependent polarizability equations

    International Nuclear Information System (INIS)

    Bartolotti, L.J.

    1987-01-01

    A single equation is derived for the determination of the first-order correction to the frequency-dependent density, due to the perturbation of a time-varying electric field. This new expression for the first-order correction to the frequency-dependent Kohn-Sham amplitudes depends explicitly upon the velocity form of the dipole-moment operator and the square of the Kohn-Sham Hamiltonian

  20. Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states

    DEFF Research Database (Denmark)

    Senjean, Bruno; Knecht, Stefan; Jensen, Hans Jørgen Aa

    2015-01-01

    Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is, in principle, very attractive but has been hard to use in practice. A practical model based on GOK-DFT for the calculation of electronic excitation energies is discussed. The model relies on two modifications of GOK-DFT: use...... promising results have been obtained for both single (including charge transfer) and double excitations with spin-independent short-range local and semilocal functionals. Even at the Kohn-Sham ensemble DFT level, which is recovered when the range-separation parameter is set to 0, LIM performs better than...

  1. Efficient construction of exchange and correlation potentials by inverting the Kohn-Sham equations.

    Science.gov (United States)

    Kananenka, Alexei A; Kohut, Sviataslau V; Gaiduk, Alex P; Ryabinkin, Ilya G; Staroverov, Viktor N

    2013-08-21

    Given a set of canonical Kohn-Sham orbitals, orbital energies, and an external potential for a many-electron system, one can invert the Kohn-Sham equations in a single step to obtain the corresponding exchange-correlation potential, vXC(r). For orbitals and orbital energies that are solutions of the Kohn-Sham equations with a multiplicative vXC(r) this procedure recovers vXC(r) (in the basis set limit), but for eigenfunctions of a non-multiplicative one-electron operator it produces an orbital-averaged potential. In particular, substitution of Hartree-Fock orbitals and eigenvalues into the Kohn-Sham inversion formula is a fast way to compute the Slater potential. In the same way, we efficiently construct orbital-averaged exchange and correlation potentials for hybrid and kinetic-energy-density-dependent functionals. We also show how the Kohn-Sham inversion approach can be used to compute functional derivatives of explicit density functionals and to approximate functional derivatives of orbital-dependent functionals.

  2. Extension of the Kohn-Sham formulation of density functional theory to finite temperature

    Science.gov (United States)

    Gonis, A.; Däne, M.

    2018-05-01

    Based on Mermin's extension of the Hohenberg and Kohn theorems to non-zero temperature, the Kohn-Sham formulation of density functional theory (KS-DFT) is generalized to finite temperature. We show that present formulations are inconsistent with Mermin's functional containing expressions, in particular describing the Coulomb energy, that defy derivation and are even in violation of rules of logical inference. More; current methodology is in violation of fundamental laws of both quantum and classical mechanics. Based on this feature, we demonstrate the impossibility of extending the KS formalism to finite temperature through the self-consistent solutions of the single-particle Schrödinger equation of T > 0. Guided by the form of Mermin's functional that depends on the eigenstates of a Hamiltonian, determined at T = 0, we base our extension of KS-DFT on the determination of the excited states of a non-interacting system at the zero of temperature. The resulting formulation is consistent with that of Mermin constructing the free energy at T > 0 in terms of the excited states of a non-interacting Hamiltonian (system) that, within the KS formalism, are described by Slater determinants. To determine the excited states at T = 0 use is made of the extension of the Hohenberg and Kohn theorems to excited states presented in previous work applied here to a non-interacting collection of replicas of a non-interacting N-particle system, whose ground state density is taken to match that of K non-interacting replicas of an interacting N-particle system at T = 0 . The formalism allows for an ever denser population of the excitation spectrum of a Hamiltonian, within the KS approximation. The form of the auxiliary potential, (Kohn-Sham potential), is formally identical to that in the ground state formalism with the contribution of the Coulomb energy provided by the derivative of the Coulomb energy in all excited states taken into account. Once the excited states are determined, the

  3. Finite element (fem) Kohn-Sham density functional approach to lighter dimers

    International Nuclear Information System (INIS)

    Kolb, D.; Kopylow, A.V.; Duesterhoft, C.; Heinemann, D.

    1998-01-01

    The very accurate Finite Element Method has been employed for a comparative study of various combinations of frequently used exchange and correlation density functionals both local and non-local. We also investigated the properties of the Colle- Salvetti orbital functional in KLI approximation. All these studies were done for atoms and dimers of the sp-shell which exhibits a rich variety of system dependent properties. Moving through the sp-shell we compare binding energies, radii and vibrational frequencies for ground state and excited configurations and also compute potential energy surfaces (curves) as a function of internuclear distance. The dependency of total energies on occupation number variations of the Kohn-Sham orbitals provides inferences on polarisation and alignment. An interesting question is how to incorporate at least approximately non- relativistic strict physical conservation laws like spin S 2 and S z , angular momentum L 2 and L z and parity and how to allow for symmetry breaking necessary for the dissociation e.g. of N 2 . (Copyright (1998) World Scientific Publishing Co. Pte. Ltd)

  4. Statistical electron angular correlation coefficients for atoms within the Hohenberg-Kohn-Sham theory

    International Nuclear Information System (INIS)

    Pathak, R.K.

    1985-01-01

    Statistical electron angular correlation coefficients tau = 2 2 He through 14 Si, within the Hohenberg-Kohn-Sham density-functional formalism. These are computed with use of the spectral sum rules obtained from the pseudoexcitation spectrum employing the recent formulation of the time-dependent Kohn-Sham theory due to Bartolotti. Various approximations to the exchange-correlation energy functional are used and for first-row atoms, a comparison is made with the highly accurate correlation coefficients recently obtained by Thakkar. The present tau values show closer agreement with those of Thakkar with increasing number of electrons

  5. Restricted open-shell Kohn-Sham theory: N unpaired electrons

    International Nuclear Information System (INIS)

    Schulte, Marius; Frank, Irmgard

    2010-01-01

    Graphical abstract: High-spin or low-spin? The lowest-lying states for different multiplicities of iron complexes are described with a combination of restricted open-shell Kohn-Sham theory and Car-Parrinello molecular dynamics. - Abstract: We present an energy expression for restricted open-shell Kohn-Sham theory for N unpaired electrons. It is shown that it is possible to derive an explicit energy expression for all low-spin multiplets of systems that exhibit neither radial nor cylindrical symmetry. The approach was implemented in the CPMD code and tested for iron complexes.

  6. Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the epsilon-I relations between the Kohn-Sham orbital energies and the ionization potentials

    NARCIS (Netherlands)

    Gritsenko, O.V.; Braida, B.; Baerends, E.J.

    2003-01-01

    Theoretical and numerical insight was gained into the relations between the Kohn-Sham orbital energies and relaxed vertical ionization potentials. A connection was made between the Kohn-Sham and Dyson one-electron theories. It was established that the energies of the occupied KS orbitals are

  7. Time-dependent density functional theory beyond Kohn-Sham Slater determinants.

    Science.gov (United States)

    Fuks, Johanna I; Nielsen, Søren E B; Ruggenthaler, Michael; Maitra, Neepa T

    2016-08-03

    When running time-dependent density functional theory (TDDFT) calculations for real-time simulations of non-equilibrium dynamics, the user has a choice of initial Kohn-Sham state, and typically a Slater determinant is used. We explore the impact of this choice on the exchange-correlation potential when the physical system begins in a 50 : 50 superposition of the ground and first-excited state of the system. We investigate the possibility of judiciously choosing a Kohn-Sham initial state that minimizes errors when adiabatic functionals are used. We find that if the Kohn-Sham state is chosen to have a configuration matching the one that dominates the interacting state, this can be achieved for a finite time duration for some but not all such choices. When the Kohn-Sham system does not begin in a Slater determinant, we further argue that the conventional splitting of the exchange-correlation potential into exchange and correlation parts has limited value, and instead propose a decomposition into a "single-particle" contribution that we denote v, and a remainder. The single-particle contribution can be readily computed as an explicit orbital-functional, reduces to exchange in the Slater determinant case, and offers an alternative to the adiabatic approximation as a starting point for TDDFT approximations.

  8. Kohn-Sham density functional theory for quantum wires in arbitrary correlation regimes

    NARCIS (Netherlands)

    Malet, F.; Mirtschink, A.P.; Cremon, J. C.; Reimann, S. M.; Gori Giorgi, P.

    2013-01-01

    We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to capture the features of the strongly correlated regime without

  9. Exploration of near the origin and the asymptotic behaviors of the Kohn-Sham kinetic energy density for two-dimensional quantum dot systems with parabolic confinement

    Science.gov (United States)

    Jana, Subrata; Samal, Prasanjit

    2018-01-01

    The behaviors of the positive definite Kohn-Sham kinetic energy density near the origin and at the asymptotic region play a major role in designing meta-generalized gradient approximations (meta-GGAs) for exchange in low-dimensional quantum systems. It is shown that near the origin of the parabolic quantum dot, the Kohn-Sham kinetic energy differs from its von Weizsäcker counterpart due to the p orbital contributions, whereas in the asymptotic region, the difference between the above two kinetic energy densities goes as ˜ρ/(r ) r2 . All these behaviors have been explored using the two-dimensional isotropic quantum harmonic oscillator as a test case. Several meta-GGA ingredients are then studied by making use of the above findings. Also, the asymptotic conditions for the exchange energy density and the potential at the meta-GGA level are proposed using the corresponding behaviors of the two kinetic energy densities.

  10. Stability conditions for exact-exchange Kohn-Sham methods and their relation to correlation energies from the adiabatic-connection fluctuation-dissipation theorem.

    Science.gov (United States)

    Bleiziffer, Patrick; Schmidtel, Daniel; Görling, Andreas

    2014-11-28

    The occurrence of instabilities, in particular singlet-triplet and singlet-singlet instabilities, in the exact-exchange (EXX) Kohn-Sham method is investigated. Hessian matrices of the EXX electronic energy with respect to the expansion coefficients of the EXX effective Kohn-Sham potential in an auxiliary basis set are derived. The eigenvalues of these Hessian matrices determine whether or not instabilities are present. Similar as in the corresponding Hartree-Fock case instabilities in the EXX method are related to symmetry breaking of the Hamiltonian operator for the EXX orbitals. In the EXX methods symmetry breaking can easily be visualized by displaying the local multiplicative exchange potential. Examples (N2, O2, and the polyyne C10H2) for instabilities and symmetry breaking are discussed. The relation of the stability conditions for EXX methods to approaches calculating the Kohn-Sham correlation energy via the adiabatic-connection fluctuation-dissipation (ACFD) theorem is discussed. The existence or nonexistence of singlet-singlet instabilities in an EXX calculation is shown to indicate whether or not the frequency-integration in the evaluation of the correlation energy is singular in the EXX-ACFD method. This method calculates the Kohn-Sham correlation energy through the ACFD theorem theorem employing besides the Coulomb kernel also the full frequency-dependent exchange kernel and yields highly accurate electronic energies. For the case of singular frequency-integrands in the EXX-ACFD method a regularization is suggested. Finally, we present examples of molecular systems for which the self-consistent field procedure of the EXX as well as the Hartree-Fock method can converge to more than one local minimum depending on the initial conditions.

  11. Stability conditions for exact-exchange Kohn-Sham methods and their relation to correlation energies from the adiabatic-connection fluctuation-dissipation theorem

    International Nuclear Information System (INIS)

    Bleiziffer, Patrick; Schmidtel, Daniel; Görling, Andreas

    2014-01-01

    The occurrence of instabilities, in particular singlet-triplet and singlet-singlet instabilities, in the exact-exchange (EXX) Kohn-Sham method is investigated. Hessian matrices of the EXX electronic energy with respect to the expansion coefficients of the EXX effective Kohn-Sham potential in an auxiliary basis set are derived. The eigenvalues of these Hessian matrices determine whether or not instabilities are present. Similar as in the corresponding Hartree-Fock case instabilities in the EXX method are related to symmetry breaking of the Hamiltonian operator for the EXX orbitals. In the EXX methods symmetry breaking can easily be visualized by displaying the local multiplicative exchange potential. Examples (N 2 , O 2 , and the polyyne C 10 H 2 ) for instabilities and symmetry breaking are discussed. The relation of the stability conditions for EXX methods to approaches calculating the Kohn-Sham correlation energy via the adiabatic-connection fluctuation-dissipation (ACFD) theorem is discussed. The existence or nonexistence of singlet-singlet instabilities in an EXX calculation is shown to indicate whether or not the frequency-integration in the evaluation of the correlation energy is singular in the EXX-ACFD method. This method calculates the Kohn-Sham correlation energy through the ACFD theorem theorem employing besides the Coulomb kernel also the full frequency-dependent exchange kernel and yields highly accurate electronic energies. For the case of singular frequency-integrands in the EXX-ACFD method a regularization is suggested. Finally, we present examples of molecular systems for which the self-consistent field procedure of the EXX as well as the Hartree-Fock method can converge to more than one local minimum depending on the initial conditions

  12. Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets

    Science.gov (United States)

    Zhang, Xing; Carter, Emily A.

    2018-01-01

    We revisit the static response function-based Kohn-Sham (KS) inversion procedure for determining the KS effective potential that corresponds to a given target electron density within finite atomic orbital basis sets. Instead of expanding the potential in an auxiliary basis set, we directly update the potential in its matrix representation. Through numerical examples, we show that the reconstructed density rapidly converges to the target density. Preliminary results are presented to illustrate the possibility of obtaining a local potential in real space from the optimized potential in its matrix representation. We have further applied this matrix-based KS inversion approach to density functional embedding theory. A proof-of-concept study of a solvated proton transfer reaction demonstrates the method's promise.

  13. Structure of the optimized effective Kohn-Sham exchange potential and its gradient approximations

    International Nuclear Information System (INIS)

    Gritsenko, O.; Van Leeuwen, R.; Baerends, E.J.

    1996-01-01

    An analysis of the structure of the optimized effective Kohn-Sham exchange potential v, and its gradient approximations is presented. The potential is decomposed into the Slater potential v s and the response of v s to density variations, v resp . The latter exhibits peaks that reflect the atomic shell structure. Kohn-Sham exchange potentials derived from current gradient approaches for the exchange energy are shown to be quite reasonable for the Slater potential, but they fail to approximate the response part, which leads to poor overall potentials. Improved potentials are constructed by a direct fit of v x with a gradient-dependent Pade approximant form. The potentials obtained possess proper asymptotic and scaling properties and reproduce the shell structure of the exact v x . 44 refs., 7 figs., 4 tabs

  14. Accurate Valence Ionization Energies from Kohn-Sham Eigenvalues with the Help of Potential Adjustors.

    Science.gov (United States)

    Thierbach, Adrian; Neiss, Christian; Gallandi, Lukas; Marom, Noa; Körzdörfer, Thomas; Görling, Andreas

    2017-10-10

    An accurate yet computationally very efficient and formally well justified approach to calculate molecular ionization potentials is presented and tested. The first as well as higher ionization potentials are obtained as the negatives of the Kohn-Sham eigenvalues of the neutral molecule after adjusting the eigenvalues by a recently [ Görling Phys. Rev. B 2015 , 91 , 245120 ] introduced potential adjustor for exchange-correlation potentials. Technically the method is very simple. Besides a Kohn-Sham calculation of the neutral molecule, only a second Kohn-Sham calculation of the cation is required. The eigenvalue spectrum of the neutral molecule is shifted such that the negative of the eigenvalue of the highest occupied molecular orbital equals the energy difference of the total electronic energies of the cation minus the neutral molecule. For the first ionization potential this simply amounts to a ΔSCF calculation. Then, the higher ionization potentials are obtained as the negatives of the correspondingly shifted Kohn-Sham eigenvalues. Importantly, this shift of the Kohn-Sham eigenvalue spectrum is not just ad hoc. In fact, it is formally necessary for the physically correct energetic adjustment of the eigenvalue spectrum as it results from ensemble density-functional theory. An analogous approach for electron affinities is equally well obtained and justified. To illustrate the practical benefits of the approach, we calculate the valence ionization energies of test sets of small- and medium-sized molecules and photoelectron spectra of medium-sized electron acceptor molecules using a typical semilocal (PBE) and two typical global hybrid functionals (B3LYP and PBE0). The potential adjusted B3LYP and PBE0 eigenvalues yield valence ionization potentials that are in very good agreement with experimental values, reaching an accuracy that is as good as the best G 0 W 0 methods, however, at much lower computational costs. The potential adjusted PBE eigenvalues result in

  15. Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities

    International Nuclear Information System (INIS)

    Varsano, Daniele; Barborini, Matteo; Guidoni, Leonardo

    2014-01-01

    In this work we show the possibility to extract Kohn-Sham orbitals, orbital energies, and exchange correlation potentials from accurate Quantum Monte Carlo (QMC) densities for atoms (He, Be, Ne) and molecules (H 2 , Be 2 , H 2 O, and C 2 H 4 ). The Variational Monte Carlo (VMC) densities based on accurate Jastrow Antisymmetrised Geminal Power wave functions are calculated through different estimators. Using these reference densities, we extract the Kohn-Sham quantities with the method developed by Zhao, Morrison, and Parr (ZMP) [Phys. Rev. A 50, 2138 (1994)]. We compare these extracted quantities with those obtained form CISD densities and with other data reported in the literature, finding a good agreement between VMC and other high-level quantum chemistry methods. Our results demonstrate the applicability of the ZMP procedure to QMC molecular densities, that can be used for the testing and development of improved functionals and for the implementation of embedding schemes based on QMC and Density Functional Theory

  16. Effective electronic-only Kohn-Sham equations for the muonic molecules.

    Science.gov (United States)

    Rayka, Milad; Goli, Mohammad; Shahbazian, Shant

    2018-03-28

    A set of effective electronic-only Kohn-Sham (EKS) equations are derived for the muonic molecules (containing a positively charged muon), which are completely equivalent to the coupled electronic-muonic Kohn-Sham equations derived previously within the framework of the nuclear-electronic orbital density functional theory (NEO-DFT). The EKS equations contain effective non-coulombic external potentials depending on parameters describing the muon's vibration, which are optimized during the solution of the EKS equations making the muon's KS orbital reproducible. It is demonstrated that the EKS equations are derivable from a certain class of effective electronic Hamiltonians through applying the usual Hohenberg-Kohn theorems revealing a "duality" between the NEO-DFT and the effective electronic-only DFT methodologies. The EKS equations are computationally applied to a small set of muoniated organic radicals and it is demonstrated that a mean effective potential may be derived for this class of muonic species while an electronic basis set is also designed for the muon. These computational ingredients are then applied to muoniated ferrocenyl radicals, which had been previously detected experimentally through adding a muonium atom to ferrocene. In line with previous computational studies, from the six possible species, the staggered conformer, where the muon is attached to the exo position of the cyclopentadienyl ring, is deduced to be the most stable ferrocenyl radical.

  17. Elimination of Spurious Fractional Charges in Dissociating Molecules by Correcting the Shape of Approximate Kohn-Sham Potentials.

    Science.gov (United States)

    Komsa, Darya N; Staroverov, Viktor N

    2016-11-08

    Standard density-functional approximations often incorrectly predict that heteronuclear diatomic molecules dissociate into fractionally charged atoms. We demonstrate that these spurious charges can be eliminated by adapting the shape-correction method for Kohn-Sham potentials that was originally introduced to improve Rydberg excitation energies [ Phys. Rev. Lett. 2012 , 108 , 253005 ]. Specifically, we show that if a suitably determined fraction of electron charge is added to or removed from a frontier Kohn-Sham orbital level, the approximate Kohn-Sham potential of a stretched molecule self-corrects by developing a semblance of step structure; if this potential is used to obtain the electron density of the neutral molecule, charge delocalization is blocked and spurious fractional charges disappear beyond a certain internuclear distance.

  18. A quadratic form of the Coulomb operator and an optimization scheme for the extended Kohn-Sham models

    International Nuclear Information System (INIS)

    Kusakabe, Koichi

    2009-01-01

    To construct an optimization scheme for an extension of the Kohn-Sham approach, I introduce an operator form of the Coulomb interaction. This form is the sum of quadratic form pairs, which can be redefined in a self-consistent calculation of a multi-reference density functional theory. A detailed derivation of the form is given. A fluctuation term introduced in the extended Kohn-Sham scheme is expressed in this form for regularization. The present procedure also provides an exact derivation of effective negative interactions in charge fluctuation channels. Relevance to high-temperature superconductors is discussed.

  19. SQDFT: Spectral Quadrature method for large-scale parallel O(N) Kohn-Sham calculations at high temperature

    Science.gov (United States)

    Suryanarayana, Phanish; Pratapa, Phanisri P.; Sharma, Abhiraj; Pask, John E.

    2018-03-01

    We present SQDFT: a large-scale parallel implementation of the Spectral Quadrature (SQ) method for O(N) Kohn-Sham Density Functional Theory (DFT) calculations at high temperature. Specifically, we develop an efficient and scalable finite-difference implementation of the infinite-cell Clenshaw-Curtis SQ approach, in which results for the infinite crystal are obtained by expressing quantities of interest as bilinear forms or sums of bilinear forms, that are then approximated by spatially localized Clenshaw-Curtis quadrature rules. We demonstrate the accuracy of SQDFT by showing systematic convergence of energies and atomic forces with respect to SQ parameters to reference diagonalization results, and convergence with discretization to established planewave results, for both metallic and insulating systems. We further demonstrate that SQDFT achieves excellent strong and weak parallel scaling on computer systems consisting of tens of thousands of processors, with near perfect O(N) scaling with system size and wall times as low as a few seconds per self-consistent field iteration. Finally, we verify the accuracy of SQDFT in large-scale quantum molecular dynamics simulations of aluminum at high temperature.

  20. Exact and approximate exchange potentials investigated in terms of their matrix elements with the Kohn-Sham orbitals

    International Nuclear Information System (INIS)

    Holas, A.; Cinal, M.

    2005-01-01

    Three approximate exchange potentials of high accuracy v x Y (r), Y=A,B,C, for the density-functional theory applications are obtained by replacing the matrix elements of the exact potential between the Kohn-Sham (KS) orbitals with such elements of the Fock exchange operator (within the virtual-occupied subset only) in three representations found for any local potential. A common identity is the base of these representations. The potential v x C happens to be the same as that derived by Harbola and Sahni, and v x A as that derived by Gritsenko and Baerends, and Della Sala and Goerling. The potentials obtained can be expressed in terms of occupied KS orbitals only. At large r, their asymptotic form -1/r is the same as that of the exact potential. The high quality of these three approximations is demonstrated by direct comparison with the exact potential and using various consistency tests. A common root established for the three approximations could be helpful in finding new and better approximations via modification of identities employed in the present investigation

  1. Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

    Science.gov (United States)

    Gould, Tim; Kronik, Leeor; Pittalis, Stefano

    2018-05-01

    By studying the lowest excitations of an exactly solvable one-dimensional soft-Coulomb molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfer processes. Furthermore, we compute the approximate excitation energies obtained by using the exact ensemble densities in the recently formulated ensemble Hartree-exchange theory [T. Gould and S. Pittalis, Phys. Rev. Lett. 119, 243001 (2017)]. Remarkably, our results show that triplet excitations are accurately reproduced across a dissociation curve in all cases tested, even in systems where ground state energies are poor due to strong static correlations. Singlet excitations exhibit larger deviations from exact results but are still reproduced semi-quantitatively.

  2. Functional renormalization group and Kohn-Sham scheme in density functional theory

    Science.gov (United States)

    Liang, Haozhao; Niu, Yifei; Hatsuda, Tetsuo

    2018-04-01

    Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the functional renormalization group and the Kohn-Sham scheme in density functional theory. The key idea is to solve the renormalization group flow for the effective action decomposed into the mean-field part and the correlation part. Also, we propose a simple practical method to quantify the uncertainty associated with the truncation of the correlation part. By taking the φ4 theory in zero dimension as a benchmark, we demonstrate that our method shows extremely fast convergence to the exact result even for the highly strong coupling regime.

  3. The Use of Trust Regions in Kohn-Sham Total Energy Minimization

    International Nuclear Information System (INIS)

    Yang, Chao; Meza, Juan C.; Wang, Lin-wang

    2006-01-01

    The Self Consistent Field (SCF) iteration, widely used for computing the ground state energy and the corresponding single particle wave functions associated with a many-electron atomistic system, is viewed in this paper as an optimization procedure that minimizes the Kohn-Sham total energy indirectly by minimizing a sequence of quadratic surrogate functions. We point out the similarity and difference between the total energy and the surrogate, and show how the SCF iteration can fail when the minimizer of the surrogate produces an increase in the KS total energy. A trust region technique is introduced as a way to restrict the update of the wave functions within a small neighborhood of an approximate solution at which the gradient of the total energy agrees with that of the surrogate. The use of trust region in SCF is not new. However, it has been observed that directly applying a trust region based SCF(TRSCF) to the Kohn-Sham total energy often leads to slow convergence. We propose to use TRSCF within a direct constrained minimization(DCM) algorithm we developed in dcm. The key ingredients of the DCM algorithm involve projecting the total energy function into a sequence of subspaces of small dimensions and seeking the minimizer of the total energy function within each subspace. The minimizer of a subspace energy function, which is computed by TRSCF, not only provides a search direction along which the KS total energy function decreases but also gives an optimal 'step-length' that yields a sufficient decrease in total energy. A numerical example is provided to demonstrate that the combination of TRSCF and DCM is more efficient than SCF

  4. From the Kohn-Sham band gap to the fundamental gap in solids. An integer electron approach

    NARCIS (Netherlands)

    Baerends, E. J.

    2017-01-01

    It is often stated that the Kohn-Sham occupied-unoccupied gap in both molecules and solids is "wrong". We argue that this is not a correct statement. The KS theory does not allow to interpret the exact KS HOMO-LUMO gap as the fundamental gap (difference (I - A) of electron affinity (A) and

  5. Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations

    NARCIS (Netherlands)

    van Meer, R.; Gritsenko, O.V.; Baerends, E.J.

    2014-01-01

    In recent years, several benchmark studies on the performance of large sets of functionals in time-dependent density functional theory (TDDFT) calculations of excitation energies have been performed. The tested functionals do not approximate exact Kohn-Sham orbitals and orbital energies closely. We

  6. Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies.

    Science.gov (United States)

    Pueyo Bellafont, Noèlia; Bagus, Paul S; Illas, Francesc

    2015-06-07

    A systematic study of the N(1s) core level binding energies (BE's) in a broad series of molecules is presented employing Hartree-Fock (HF) and the B3LYP, PBE0, and LC-BPBE density functional theory (DFT) based methods with a near HF basis set. The results show that all these methods give reasonably accurate BE's with B3LYP being slightly better than HF but with both PBE0 and LCBPBE being poorer than HF. A rigorous and general decomposition of core level binding energy values into initial and final state contributions to the BE's is proposed that can be used within either HF or DFT methods. The results show that Koopmans' theorem does not hold for the Kohn-Sham eigenvalues. Consequently, Kohn-Sham orbital energies of core orbitals do not provide estimates of the initial state contribution to core level BE's; hence, they cannot be used to decompose initial and final state contributions to BE's. However, when the initial state contribution to DFT BE's is properly defined, the decompositions of initial and final state contributions given by DFT, with several different functionals, are very similar to those obtained with HF. Furthermore, it is shown that the differences of Kohn-Sham orbital energies taken with respect to a common reference do follow the trend of the properly calculated initial state contributions. These conclusions are especially important for condensed phase systems where our results validate the use of band structure calculations to determine initial state contributions to BE shifts.

  7. Difficulties in applying pure Kohn-Sham density functional theory electronic structure methods to protein molecules

    Science.gov (United States)

    Rudberg, Elias

    2012-02-01

    Self-consistency-based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the Protein Data Bank. It is found that in many cases such calculations do not converge due to vanishing HOMO-LUMO gaps. A sequence of polyproline I helix molecules is also studied and it is found that self-consistency calculations using pure functionals fail to converge for helices longer than six proline units. Since the computed gap is strongly correlated to the fraction of Hartree-Fock exchange, test calculations using both pure and hybrid density functionals are reported. The tested methods include the pure functionals BLYP, PBE and LDA, as well as Hartree-Fock and the hybrid functionals BHandHLYP, B3LYP and PBE0. The effect of including solvent molecules in the calculations is studied, and it is found that the inclusion of explicit solvent molecules around the protein fragment in many cases gives a larger gap, but that convergence problems due to vanishing gaps still occur in calculations with pure functionals. In order to achieve converged results, some modeling of the charge distribution of solvent water molecules outside the electronic structure calculation is needed. Representing solvent water molecules by a simple point charge distribution is found to give non-vanishing HOMO-LUMO gaps for the tested protein-like systems also for pure functionals.

  8. Comment on 'Asymptotic form of the Kohn-Sham correlation potential'

    International Nuclear Information System (INIS)

    Holas, A.

    2008-01-01

    For finite systems that have the energetically highest-occupied molecular orbital (HOMO) with an asymptotic nodal surface, Joubert demonstrated recently [Phys. Rev. A 76, 012501 (2007)] strongly anisotropic behavior (in the asymptotic large-r region) of the exact correlation potential of density-functional theory. As is shown by us, this result is a direct and simple consequence of the strong anisotropy of the exact exchange potential obtained by Della Sala and Goerling [Phys. Rev. Lett. 89, 033003 (2002); Della Sala and GoerlingJ. Chem. Phys. 116, 5374 (2002)] and the assumption about the asymptotic isotropy of the Kohn-Sham (KS) potential (based on the investigation of Almbladh and von Barth [Phys. Rev. B 31, 3231 (1985)] for atoms). Joubert's result remains a hypothesis only, because the last assumption is in contradiction with the asymptotic strong anisotropy of the KS potential for systems with asymptotic nodal surface of the HOMO, demonstrated by Wu, Ayers, and Yang [J. Chem. Phys. 119, 2978 (2003)]. The correlation potential in the asymptotic region, stemming from their results, is given

  9. Difficulties in applying pure Kohn-Sham density functional theory electronic structure methods to protein molecules

    International Nuclear Information System (INIS)

    Rudberg, Elias

    2012-01-01

    Self-consistency-based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the Protein Data Bank. It is found that in many cases such calculations do not converge due to vanishing HOMO-LUMO gaps. A sequence of polyproline I helix molecules is also studied and it is found that self-consistency calculations using pure functionals fail to converge for helices longer than six proline units. Since the computed gap is strongly correlated to the fraction of Hartree-Fock exchange, test calculations using both pure and hybrid density functionals are reported. The tested methods include the pure functionals BLYP, PBE and LDA, as well as Hartree-Fock and the hybrid functionals BHandHLYP, B3LYP and PBE0. The effect of including solvent molecules in the calculations is studied, and it is found that the inclusion of explicit solvent molecules around the protein fragment in many cases gives a larger gap, but that convergence problems due to vanishing gaps still occur in calculations with pure functionals. In order to achieve converged results, some modeling of the charge distribution of solvent water molecules outside the electronic structure calculation is needed. Representing solvent water molecules by a simple point charge distribution is found to give non-vanishing HOMO-LUMO gaps for the tested protein-like systems also for pure functionals. (fast track communication)

  10. From the Kohn-Sham band gap to the fundamental gap in solids. An integer electron approach.

    Science.gov (United States)

    Baerends, E J

    2017-06-21

    It is often stated that the Kohn-Sham occupied-unoccupied gap in both molecules and solids is "wrong". We argue that this is not a correct statement. The KS theory does not allow to interpret the exact KS HOMO-LUMO gap as the fundamental gap (difference (I - A) of electron affinity (A) and ionization energy (I), twice the chemical hardness), from which it indeed differs, strongly in molecules and moderately in solids. The exact Kohn-Sham HOMO-LUMO gap in molecules is much below the fundamental gap and very close to the much smaller optical gap (first excitation energy), and LDA/GGA yield very similar gaps. In solids the situation is different: the excitation energy to delocalized excited states and the fundamental gap (I - A) are very similar, not so disparate as in molecules. Again the Kohn-Sham and LDA/GGA band gaps do not represent (I - A) but are significantly smaller. However, the special properties of an extended system like a solid make it very easy to calculate the fundamental gap from the ground state (neutral system) band structure calculations entirely within a density functional framework. The correction Δ from the KS gap to the fundamental gap originates from the response part v resp of the exchange-correlation potential and can be calculated very simply using an approximation to v resp . This affords a calculation of the fundamental gap at the same level of accuracy as other properties of crystals at little extra cost beyond the ground state bandstructure calculation. The method is based on integer electron systems, fractional electron systems (an ensemble of N- and (N + 1)-electron systems) and the derivative discontinuity are not invoked.

  11. Quantum spin correction scheme based on spin-correlation functional for Kohn-Sham spin density functional theory

    International Nuclear Information System (INIS)

    Yamanaka, Shusuke; Takeda, Ryo; Nakata, Kazuto; Takada, Toshikazu; Shoji, Mitsuo; Kitagawa, Yasutaka; Yamaguchi, Kizashi

    2007-01-01

    We present a simple quantum correction scheme for ab initio Kohn-Sham spin density functional theory (KS-SDFT). This scheme is based on a mapping from ab initio results to a Heisenberg model Hamiltonian. The effective exchange integral is estimated by using energies and spin correlation functionals calculated by ab initio KS-SDFT. The quantum-corrected spin-correlation functional is open to be designed to cover specific quantum spin fluctuations. In this article, we present a simple correction for dinuclear compounds having multiple bonds. The computational results are discussed in relation to multireference (MR) DFT, by which we treat the quantum many-body effects explicitly

  12. Computationally simple, analytic, closed form solution of the Coulomb self-interaction problem in Kohn Sham density functional theory

    International Nuclear Information System (INIS)

    Gonis, Antonios; Daene, Markus W.; Nicholson, Don M.; Stocks, George Malcolm

    2012-01-01

    We have developed and tested in terms of atomic calculations an exact, analytic and computationally simple procedure for determining the functional derivative of the exchange energy with respect to the density in the implementation of the Kohn Sham formulation of density functional theory (KS-DFT), providing an analytic, closed-form solution of the self-interaction problem in KS-DFT. We demonstrate the efficacy of our method through ground-state calculations of the exchange potential and energy for atomic He and Be atoms, and comparisons with experiment and the results obtained within the optimized effective potential (OEP) method.

  13. Band-structure calculations of noble-gas and alkali halide solids using accurate Kohn-Sham potentials with self-interaction correction

    International Nuclear Information System (INIS)

    Li, Y.; Krieger, J.B.; Norman, M.R.; Iafrate, G.J.

    1991-01-01

    The optimized-effective-potential (OEP) method and a method developed recently by Krieger, Li, and Iafrate (KLI) are applied to the band-structure calculations of noble-gas and alkali halide solids employing the self-interaction-corrected (SIC) local-spin-density (LSD) approximation for the exchange-correlation energy functional. The resulting band gaps from both calculations are found to be in fair agreement with the experimental values. The discrepancies are typically within a few percent with results that are nearly the same as those of previously published orbital-dependent multipotential SIC calculations, whereas the LSD results underestimate the band gaps by as much as 40%. As in the LSD---and it is believed to be the case even for the exact Kohn-Sham potential---both the OEP and KLI predict valence-band widths which are narrower than those of experiment. In all cases, the KLI method yields essentially the same results as the OEP

  14. Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Lin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Yang, Chao [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division

    2013-10-28

    We discuss techniques for accelerating the self consistent field (SCF) iteration for solving the Kohn-Sham equations. These techniques are all based on constructing approximations to the inverse of the Jacobian associated with a fixed point map satisfied by the total potential. They can be viewed as preconditioners for a fixed point iteration. We point out different requirements for constructing preconditioners for insulating and metallic systems respectively, and discuss how to construct preconditioners to keep the convergence rate of the fixed point iteration independent of the size of the atomistic system. We propose a new preconditioner that can treat insulating and metallic system in a unified way. The new preconditioner, which we call an elliptic preconditioner, is constructed by solving an elliptic partial differential equation. The elliptic preconditioner is shown to be more effective in accelerating the convergence of a fixed point iteration than the existing approaches for large inhomogeneous systems at low temperature.

  15. Virial theorem in the Kohn-Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies

    NARCIS (Netherlands)

    Rodriguez, A.; Ayers, P.W.; Gotz, A.W.; Castillo-Alvarado, F.L.

    2009-01-01

    A new approach for computing the atom-in-molecule [quantum theory of atoms in molecule (QTAIM)] energies in Kohn-Sham density-functional theory is presented and tested by computing QTAIM energies for a set of representative molecules. In the new approach, the contribution for the correlation-kinetic

  16. Combining Kohn-Sham and orbital-free density-functional theory for Hugoniot calculations to extreme pressures.

    Science.gov (United States)

    Sheppard, Daniel; Kress, Joel D; Crockett, Scott; Collins, Lee A; Desjarlais, Michael P

    2014-12-01

    The shock Hugoniot for lithium 6 deuteride ((6)LiD) was calculated via first principles using Kohn-Sham density-functional theory molecular dynamics (KSMD) for temperatures of 0.5-25 eV. The upper limit of 25 eV represents a practical limit where KSMD is no longer computationally feasible due to the number of electronic bands which are required to be populated. To push the Hugoniot calculations to higher temperatures we make use of orbital-free density-functional theory molecular dynamics (OFMD). Thomas-Fermi-Dirac-based OFMD gives a poor description of the electronic structure at low temperatures so the initial state is not well defined. We propose a method of bootstrapping the Hugoniot from OFMD to the Hugoniot from KSMD between 10 and 20 eV, where the two methods are in agreement. The combination of KSMD and OFMD allows construction of a first-principles Hugoniot from the initial state to 1000 eV. Theoretical shock-compression results are in good agreement with available experimental data and exhibit the appropriate high-temperature limits. We show that a unified KSMD-OFMD Hugoniot can be used to assess the quality of the existing equation-of-state (EOS) models and inform better EOS models based on justifiable physics.

  17. Extended application of Kohn-Sham first-principles molecular dynamics method with plane wave approximation at high energy—From cold materials to hot dense plasmas

    International Nuclear Information System (INIS)

    Zhang, Shen; Kang, Wei; Wang, Hongwei; Zhang, Ping; He, X. T.

    2016-01-01

    An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of high energy electrons as plane waves analytically and thus expands the application of the FPMD method to the region of hot dense plasmas without suffering from the formidable computational costs. In addition, the extended method inherits the high accuracy of the Kohn-Sham scheme and keeps the information of electronic structures. This gives an edge to the extended method in the calculation of mixtures of plasmas composed of heterogeneous ions, high-Z dense plasmas, lowering of ionization potentials, X-ray absorption/emission spectra, and opacities, which are of particular interest to astrophysics, inertial confinement fusion engineering, and laboratory astrophysics.

  18. Extended application of Kohn-Sham first-principles molecular dynamics method with plane wave approximation at high energy—From cold materials to hot dense plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Shen; Kang, Wei, E-mail: weikang@pku.edu.cn [Center for Applied Physics and Technology, HEDPS, Peking University, Beijing 100871 (China); College of Engineering, Peking University, Beijing 100871 (China); Wang, Hongwei [College of Engineering, Peking University, Beijing 100871 (China); Zhang, Ping, E-mail: zhang-ping@iapcm.ac.cn [Center for Applied Physics and Technology, HEDPS, Peking University, Beijing 100871 (China); LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China); He, X. T., E-mail: xthe@iapcm.ac.cn [Center for Applied Physics and Technology, HEDPS, and IFSA Collaborative Innovation Center of MoE, Peking University, Beijing 100871 (China); Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China)

    2016-04-15

    An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of high energy electrons as plane waves analytically and thus expands the application of the FPMD method to the region of hot dense plasmas without suffering from the formidable computational costs. In addition, the extended method inherits the high accuracy of the Kohn-Sham scheme and keeps the information of electronic structures. This gives an edge to the extended method in the calculation of mixtures of plasmas composed of heterogeneous ions, high-Z dense plasmas, lowering of ionization potentials, X-ray absorption/emission spectra, and opacities, which are of particular interest to astrophysics, inertial confinement fusion engineering, and laboratory astrophysics.

  19. Semi-Local DFT Functionals with Exact-Exchange-Like Features: Beyond the AK13

    Science.gov (United States)

    Armiento, Rickard

    The Armiento-Kümmel functional from 2013 (AK13) is a non-empirical semi-local exchange functional on generalized gradient approximation form (GGA) in Kohn-Sham (KS) density functional theory (DFT). Recent works have established that AK13 gives improved electronic-structure exchange features over other semi-local methods, with a qualitatively improved orbital description and band structure. For example, the Kohn-Sham band gap is greatly extended, as it is for exact exchange. This talk outlines recent efforts towards new exchange-correlation functionals based on, and extending, the AK13 design ideas. The aim is to improve the quantitative accuracy, the description of energetics, and to address other issues found with the original formulation. Swedish e-Science Research Centre (SeRC).

  20. Comment on "Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices"

    Science.gov (United States)

    Piris, Mario; Pernal, Katarzyna

    2017-10-01

    van Dam [Phys. Rev. A 93, 052512 (2016), 10.1103/PhysRevA.93.052512] claims that the one-particle reduced density matrix (1RDM) of an interacting system can be represented by means of a single-determinant wave function of fictitious noninteracting particles. van Dam [Phys. Rev. A 93, 052512 (2016), 10.1103/PhysRevA.93.052512] introduced orbitals within a mean-field framework that produce energy levels similar to Hartree-Fock orbital energies, therefore he also claims that conventional analyses based on Koopmans' theorem are possible in 1RDM functional theory. In this Comment, we demonstrate that both claims are unfounded.

  1. Propagators for the Time-Dependent Kohn-Sham Equations: Multistep, Runge-Kutta, Exponential Runge-Kutta, and Commutator Free Magnus Methods.

    Science.gov (United States)

    Gómez Pueyo, Adrián; Marques, Miguel A L; Rubio, Angel; Castro, Alberto

    2018-05-09

    We examine various integration schemes for the time-dependent Kohn-Sham equations. Contrary to the time-dependent Schrödinger's equation, this set of equations is nonlinear, due to the dependence of the Hamiltonian on the electronic density. We discuss some of their exact properties, and in particular their symplectic structure. Four different families of propagators are considered, specifically the linear multistep, Runge-Kutta, exponential Runge-Kutta, and the commutator-free Magnus schemes. These have been chosen because they have been largely ignored in the past for time-dependent electronic structure calculations. The performance is analyzed in terms of cost-versus-accuracy. The clear winner, in terms of robustness, simplicity, and efficiency is a simplified version of a fourth-order commutator-free Magnus integrator. However, in some specific cases, other propagators, such as some implicit versions of the multistep methods, may be useful.

  2. Differentiability in density-functional theory: Further study of the locality theorem

    International Nuclear Information System (INIS)

    Lindgren, Ingvar; Salomonson, Sten

    2004-01-01

    The locality theorem in density-functional theory (DFT) states that the functional derivative of the Hohenberg-Kohn universal functional can be expressed as a local multiplicative potential function, and this is the basis of DFT and of the successful Kohn-Sham model. Nesbet has in several papers [Phys. Rev. A 58, R12 (1998); ibid.65, 010502 (2001); Adv. Quant. Chem, 43, 1 (2003)] claimed that this theorem is in conflict with fundamental quantum physics, and as a consequence that the Hohenberg-Kohn theory cannot be generally valid. We have commented upon these works [Comment, Phys. Rev. A 67, 056501 (2003)] and recently extended the arguments [Adv. Quantum Chem. 43, 95 (2003)]. We have shown that there is no such conflict and that the locality theorem is inherently exact. In the present work we have furthermore verified this numerically by constructing a local Kohn-Sham potential for the 1s2s 3 S state of helium that generates the many-body electron density and shown that the corresponding 2s Kohn-Sham orbital eigenvalue agrees with the ionization energy to nine digits. Similar result is obtained with the Hartree-Fock density. Therefore, in addition to verifying the locality theorem, this result also confirms the so-called ionization-potential theorem

  3. Symmetry-adapted perturbation theory based on unrestricted Kohn-Sham orbitals for high-spin open-shell van der Waals complexes.

    Science.gov (United States)

    Hapka, Michał; Żuchowski, Piotr S; Szczęśniak, Małgorzata M; Chałasiński, Grzegorz

    2012-10-28

    Two open-shell formulations of the symmetry-adapted perturbation theory are presented. They are based on the spin-unrestricted Kohn-Sham (SAPT(UKS)) and unrestricted Hartree-Fock (SAPT(UHF)) descriptions of the monomers, respectively. The key reason behind development of SAPT(UKS) is that it is more compatible with density functional theory (DFT) compared to the previous formulation of open-shell SAPT based on spin-restricted Kohn-Sham method of Żuchowski et al. [J. Chem. Phys. 129, 084101 (2008)]. The performance of SAPT(UKS) and SAPT(UHF) is tested for the following open-shell van der Waals complexes: He···NH, H(2)O···HO(2), He···OH, Ar···OH, Ar···NO. The results show an excellent agreement between SAPT(UKS) and SAPT(ROKS). Furthermore, for the first time SAPT based on DFT is shown to be suitable for the treatment of interactions involving Π-state radicals (He···OH, Ar···OH, Ar···NO). In the interactions of transition metal dimers ((3)Σ(u)(+))Au(2) and ((13)Σ(g)(+))Cr(2) we show that SAPT is incompatible with the use of effective core potentials. The interaction energies of both systems expressed instead as supermolecular UHF interaction plus dispersion from SAPT(UKS) result in reasonably accurate potential curves.

  4. Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals

    Science.gov (United States)

    Mejia-Rodriguez, Daniel; Trickey, S. B.

    2017-11-01

    We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchange-correlation functionals to the Laplacian level of refinement by use of approximate kinetic-energy density functionals (KEDFs). Such deorbitalization is motivated by the prospect of reducing computational cost while recovering a strictly Kohn-Sham local potential framework (rather than the usual generalized Kohn-Sham treatment of mGGAs). A KEDF that has been rather successful in solid simulations proves to be inadequate for deorbitalization, but we produce other forms which, with parametrization to Kohn-Sham results (not experimental data) on a small training set, yield rather good results on standard molecular test sets when used to deorbitalize the meta-GGA made very simple, Tao-Perdew-Staroverov-Scuseria, and strongly constrained and appropriately normed functionals. We also study the difference between high-fidelity and best-performing deorbitalizations and discuss possible implications for use in ab initio molecular dynamics simulations of complicated condensed phase systems.

  5. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

    Science.gov (United States)

    Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura

    2015-08-11

    The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

  6. Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation

    Science.gov (United States)

    Zhu, Ying; Herbert, John M.

    2018-01-01

    The "real time" formulation of time-dependent density functional theory (TDDFT) involves integration of the time-dependent Kohn-Sham (TDKS) equation in order to describe the time evolution of the electron density following a perturbation. This approach, which is complementary to the more traditional linear-response formulation of TDDFT, is more efficient for computation of broad-band spectra (including core-excited states) and for systems where the density of states is large. Integration of the TDKS equation is complicated by the time-dependent nature of the effective Hamiltonian, and we introduce several predictor/corrector algorithms to propagate the density matrix, one of which can be viewed as a self-consistent extension of the widely used modified-midpoint algorithm. The predictor/corrector algorithms facilitate larger time steps and are shown to be more efficient despite requiring more than one Fock build per time step, and furthermore can be used to detect a divergent simulation on-the-fly, which can then be halted or else the time step modified.

  7. Shannon Entropy in Atoms: A Test for the Assessment of Density Functionals in Kohn-Sham Theory

    Directory of Open Access Journals (Sweden)

    Claudio Amovilli

    2018-05-01

    Full Text Available Electron density is used to compute Shannon entropy. The deviation from the Hartree–Fock (HF of this quantity has been observed to be related to correlation energy. Thus, Shannon entropy is here proposed as a valid quantity to assess the quality of an energy density functional developed within Kohn–Sham theory. To this purpose, results from eight different functionals, representative of Jacob’s ladder, are compared with accurate results obtained from diffusion quantum Monte Carlo (DMC computations. For three series of atomic ions, our results show that the revTPSS and the PBE0 functionals are the best, whereas those based on local density approximation give the largest discrepancy from DMC Shannon entropy.

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

    Science.gov (United States)

    Jia, Weile; Lin, Lin

    2017-10-01

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

  9. Gold–superheavy-element interaction in diatomics and cluster adducts: A combined four-component Dirac-Kohn-Sham/charge-displacement study

    Energy Technology Data Exchange (ETDEWEB)

    Rampino, Sergio, E-mail: srampino@thch.unipg.it; Belpassi, Leonardo, E-mail: leonardo.belpassi@cnr.it [Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Ricerche c/o Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Via Elce di Sotto 8, 06123 Perugia (Italy); Storchi, Loriano [Dipartimento di Farmacia, Università degli Studi “G. D’Annunzio,” Via dei Vestini 31, 66100 Chieti (Italy)

    2015-07-14

    The chemistry of superheavy elements (Z ≥ 104) is actively investigated in atom-at-a-time experiments of volatility through adsorption on gold surfaces. In this context, common guidelines for interpretation based on group trends in the periodic table should be used cautiously, because relativistic effects play a central role and may cause predictions to fall short. In this paper, we present an all-electron four-component Dirac-Kohn-Sham comparative study of the interaction of gold with Cn (Z = 112), Fl (Z = 114), and Uuo (Z = 118) versus their lighter homologues of the 6th period, Hg, Pb, and Rn plus the noble gas Xe. Calculations were carried out for Au–E (E = Hg, Cn, Pb, Fl, Xe, Rn, Uuo), Au{sub 7}– and Au{sub 20}–E (E = Hg, Cn, Pb, Fl, Rn) complexes, where Au{sub 7} (planar) and Au{sub 20} (pyramidal) are experimentally determined clusters having structures of increasing complexity. Results are analysed both in terms of the energetics of the complexes and of the electron charge rearrangement accompanying their formation. In line with the available experimental data, Cn and more markedly Fl are found to be less reactive than their lighter homologues. On the contrary, Uuo is found to be more reactive than Rn and Xe. Cn forms the weakest bond with the gold atom, compared to Fl and Uuo. The reactivity of Fl decreases with increasing gold-fragment size more rapidly than that of Cn and, as a consequence, the order of the reactivity of these two elements is inverted upon reaching the Au{sub 20}-cluster adduct. Density difference maps between adducts and fragments reveal similarities in the behaviour of Cn and Xe, and in that of Uuo and the more reactive species Hg and Pb. These findings are given a quantitative ground via charge-displacement analysis.

  10. Disorder in materials with complex crystal structures: the Non-Local Coherent Potential Approximation for compounds with multiple sublattices

    International Nuclear Information System (INIS)

    Marmodoro, A; Staunton, J B

    2011-01-01

    Over the last few years the Non-Local Coherent Potential Approximation (NL-CPA) has been shown to provide an effective way to describe the electronic structure and related properties of disordered systems, where short-range order (SRO) and other local environment effects are important. Here we present its generalization to materials with multi-atom per unit cell lattices. The method is described using a Green function formalism and illustrated by an implementation for a simplified one-dimensional tight-binding model with substitutional disorder. This development paves the way for a natural reimplementation of the Korringa-Kohn-Rostoker (KKR) multiple scattering solution of Kohn-Sham equations for ab-initio calculations of real materials.

  11. Implication of nonintegral occupation number and Fermi-Dirac statistics in the local-spin-density approximation applied to finite systems

    International Nuclear Information System (INIS)

    Dhar, S.

    1989-01-01

    In electronic-structure calculations for finite systems using the local-spin-density (LSD) approximation, it is assumed that the eigenvalues of the Kohn-Sham equation should obey Fermi-Dirac (FD) statistics. In order to comply with this assumption for some of the transition-metal atoms, a nonintegral occupation number is used which also minimizes the total energy. It is shown here that for finite systems it is not necessary that the eigenvalues of the Kohn-Sham equation obey FD statistics. It is also shown that the Kohn-Sham exchange potential used in all LSD models is correct only for integer occupation number. With a noninteger occupation number the LSD exchange potential will be smaller than that given by the Kohn-Sham potential. Ab initio self-consistent spin-polarized calculations have been performed numerically for the total energy of an iron atom. It is found that the ground state belongs to the 3d 6 4s 2 configuration. The ionization potentials of all the Fe/sup n/ + ions are reported and are in agreement with experiment

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

    Science.gov (United States)

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

    2010-08-10

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

  13. Interrogation: General vs. Local.

    Science.gov (United States)

    Johnson, Jeannette

    This paper proposes a set of hypotheses on the nature of interrogration as a possible language universal. Examples and phrase structure rules and diagrams are given. Examining Tamazight and English, genetically unrelated languages with almost no contact, the author distinguishes two types of interrogation: (1) general, querying acceptability to…

  14. Comments on the locality in density-functional theory

    International Nuclear Information System (INIS)

    Lindgren, Ingvar; Salomonson, Sten

    2003-01-01

    The 'locality hypothesis' in density-functional theory (DFT), implying that the functional derivative is equivalent to a multiplicative local function, forms the basis of models of Kohn-Sham type. This has been generally accepted by the community since the advent of the model, and has later been formally proved for a large class of functionals. The hypothesis has recently been questioned by Nesbet [Phys. Rev. A 58, R12 (1998) and Phys. Rev. A 65, 010502 (2001)], who claims that it fails for the kinetic-energy functional for a system with more than two noninteracting electrons with a nondegenerate ground state. This conclusion has been questioned by Gal [Phys. Rev. A 62, 044501 (2000)] and by Holas and March [Phys. Rev. A 64, 016501 (2001)]. We claim that the arguments of Nesbet are incorrect, since the orbital functional used for the kinetic energy is not a unique functional of the total density in the domain of unnormalized orbitals. We have demonstrated that with a proper definition of the kinetic energy, which is a unique density functional also in the unnormalized region, the derivative can be represented by a single local multiplicative function for all v-representable densities. Therefore, we consider the controversy connected with the issue raised by Nesbet as resolved. We believe that the proof of the differentiability given here can be extended to larger groups of DFT functionals, and works along these lines are in progress

  15. Global and local approaches to population analysis: Bonding patterns in superheavy element compounds

    Science.gov (United States)

    Oleynichenko, Alexander; Zaitsevskii, Andréi; Romanov, Stepan; Skripnikov, Leonid V.; Titov, Anatoly V.

    2018-03-01

    Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homologues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the analysis of local properties of molecular Kohn-Sham density matrices in the vicinity of heavy nuclei. The difference in populations of atomic spinors with the same orbital angular momentum and different total angular momenta is demonstrated to be essential for understanding the peculiarities of chemical bonding in superheavy element compounds. The results are fully compatible with those obtained by the relativistic iterative version of conventional projection analysis of global density matrices.

  16. The Thermodynamics of General and Local Anesthesia

    Science.gov (United States)

    Græsbøll, Kaare; Sasse-Middelhoff, Henrike; Heimburg, Thomas

    2014-05-01

    General anesthetics are known to cause depression of the freezing point of transitions in biomembranes. This is a consequence of ideal mixing of the anesthetic drugs in the membrane fluid phase and exclusion from the solid phase. Such a generic law provides physical justification of the famous Meyer-Overton rule. We show here that general anesthetics, barbiturates and local anesthetics all display the same effect on melting transitions. Their effect is reversed by hydrostatic pressure. Thus, the thermodynamic behavior of local anesthetics is very similar to that of general anesthetics. We present a detailed thermodynamic analysis of heat capacity profiles of membranes in the presence of anesthetics. This analysis is able to describe experimentally observed calorimetric profiles and permits prediction of the anesthetic features of arbitrary molecules. In addition, we discuss the thermodynamic origin of the cutoff-effect of long-chain alcohols and the additivity of the effect of general and local anesthetics.

  17. Apparent violation of the sum rule for exchange-correlation charges by generalized gradient approximations.

    Science.gov (United States)

    Kohut, Sviataslau V; Staroverov, Viktor N

    2013-10-28

    The exchange-correlation potential of Kohn-Sham density-functional theory, vXC(r), can be thought of as an electrostatic potential produced by the static charge distribution qXC(r) = -(1∕4π)∇(2)vXC(r). The total exchange-correlation charge, QXC = ∫qXC(r) dr, determines the rate of the asymptotic decay of vXC(r). If QXC ≠ 0, the potential falls off as QXC∕r; if QXC = 0, the decay is faster than coulombic. According to this rule, exchange-correlation potentials derived from standard generalized gradient approximations (GGAs) should have QXC = 0, but accurate numerical calculations give QXC ≠ 0. We resolve this paradox by showing that the charge density qXC(r) associated with every GGA consists of two types of contributions: a continuous distribution and point charges arising from the singularities of vXC(r) at each nucleus. Numerical integration of qXC(r) accounts for the continuous charge but misses the point charges. When the point-charge contributions are included, one obtains the correct QXC value. These findings provide an important caveat for attempts to devise asymptotically correct Kohn-Sham potentials by modeling the distribution qXC(r).

  18. A new localization set for generalized eigenvalues

    Directory of Open Access Journals (Sweden)

    Jing Gao

    2017-05-01

    Full Text Available Abstract A new localization set for generalized eigenvalues is obtained. It is shown that the new set is tighter than that in (Numer. Linear Algebra Appl. 16:883-898, 2009. Numerical examples are given to verify the corresponding results.

  19. Generalized locally Toeplitz sequences theory and applications

    CERN Document Server

    Garoni, Carlo

    2017-01-01

    Based on their research experience, the authors propose a reference textbook in two volumes on the theory of generalized locally Toeplitz sequences and their applications. This first volume focuses on the univariate version of the theory and the related applications in the unidimensional setting, while the second volume, which addresses the multivariate case, is mainly devoted to concrete PDE applications. This book systematically develops the theory of generalized locally Toeplitz (GLT) sequences and presents some of its main applications, with a particular focus on the numerical discretization of differential equations (DEs). It is the first book to address the relatively new field of GLT sequences, which occur in numerous scientific applications and are especially dominant in the context of DE discretizations. Written for applied mathematicians, engineers, physicists, and scientists who (perhaps unknowingly) encounter GLT sequences in their research, it is also of interest to those working in the fields of...

  20. Generalized Fractional Integral Operators on Generalized Local Morrey Spaces

    Directory of Open Access Journals (Sweden)

    V. S. Guliyev

    2015-01-01

    Full Text Available We study the continuity properties of the generalized fractional integral operator Iρ on the generalized local Morrey spaces LMp,φ{x0} and generalized Morrey spaces Mp,φ. We find conditions on the triple (φ1,φ2,ρ which ensure the Spanne-type boundedness of Iρ from one generalized local Morrey space LMp,φ1{x0} to another LMq,φ2{x0}, 1

  1. Substituent Effects on Hydrogen Bonds in DNA : A Kohn-Sham DFT Approach

    NARCIS (Netherlands)

    Guerra, Célia Fonseca; Bickelhaupt, F. Matthias

    2006-01-01

    In this Chapter, we discuss how the hydrogen bonds in Watson-Crick base pairs can be tuned both structurally and in terms of bond strength by exposing the DNA bases to different kinds of substitutions: (1) substitution in the X-H Y hydrogen bonding moiety, (2) remote substitution, i.e., introducing

  2. Higher-Order Adaptive Finite-Element Methods for Kohn-Sham Density Functional Theory

    Science.gov (United States)

    2012-07-03

    that are incompatible with most realistic systems containing defects (for e.g. dislocations). Further, the plane- wave basis provides a uniform...spatial resolution which can be inefficient in the treat- ment of non-periodic systems like molecules, nano-clusters etc., or materials systems with defects ...Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota , R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H

  3. Quasi-particle energy spectra in local reduced density matrix functional theory.

    Science.gov (United States)

    Lathiotakis, Nektarios N; Helbig, Nicole; Rubio, Angel; Gidopoulos, Nikitas I

    2014-10-28

    Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A 90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C20 isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids.

  4. Generalized local homology and cohomology for linearly compact modules

    International Nuclear Information System (INIS)

    Tran Tuan Nam

    2006-07-01

    We study generalized local homology for linearly compact modules. By duality, we get some properties of generalized local cohomology modules and extend well-known properties of local cohomology of A. Grothendieck. (author)

  5. Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids.

    Science.gov (United States)

    Del Rio, Beatriz G; Dieterich, Johannes M; Carter, Emily A

    2017-08-08

    The accuracy of local pseudopotentials (LPSs) is one of two major determinants of the fidelity of orbital-free density functional theory (OFDFT) simulations. We present a global optimization strategy for LPSs that enables OFDFT to reproduce solid and liquid properties obtained from Kohn-Sham DFT. Our optimization strategy can fit arbitrary properties from both solid and liquid phases, so the resulting globally optimized local pseudopotentials (goLPSs) can be used in solid and/or liquid-phase simulations depending on the fitting process. We show three test cases proving that we can (1) improve solid properties compared to our previous bulk-derived local pseudopotential generation scheme; (2) refine predicted liquid and solid properties by adding force matching data; and (3) generate a from-scratch, accurate goLPS from the local channel of a non-local pseudopotential. The proposed scheme therefore serves as a full and improved LPS construction protocol.

  6. Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure

    Energy Technology Data Exchange (ETDEWEB)

    Finzel, Kati, E-mail: kati.finzel@liu.se [Linköpings University, IFM Department of Physics, 58183 Linköping (Sweden)

    2016-01-21

    The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possible to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.

  7. Hydrogen plasmas beyond density-functional theory: dynamic correlations and the onset of localization

    International Nuclear Information System (INIS)

    Perrot, F.; Dharma-Wardana, M.W.C.

    1984-01-01

    The density-functional theory (DFT) equations - previously considered in their application to the study of a system of ions and electrons in thermodynamic equilibrium at arbitrary temperatures and pressure - are reviewed with attention given to extending their validity in obtaining the one-electron excitation spectrum. The DFT model developed here provides structure factors and Kohn-Sham eigenstates which are then used to calculate the self-energy of the one-electron Green function, thus transcending the local-density approximations and the well-known limitations of DFT, especially with regard to the excitation spectrum. The one-particle formalism used makes contact with the multiple-scattering theories of disordered materials, liquid metals, etc., and is a necessary first step to a future calculation of two-particle propagators and related properties. 28 references

  8. Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals.

    Science.gov (United States)

    Śmiga, Szymon; Fabiano, Eduardo; Laricchia, Savio; Constantin, Lucian A; Della Sala, Fabio

    2015-04-21

    We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded molecular systems. Meta-GGA functionals depend on the Kohn-Sham kinetic energy density (KED), which is not known as an explicit functional of the density. Therefore, they cannot be directly applied in subsystem DFT calculations. We propose a Laplacian-level approximation to the KED which overcomes this limitation and provides a simple and accurate way to apply meta-GGA exchange-correlation functionals in subsystem DFT calculations. The so obtained density and energy errors, with respect to the corresponding supermolecular calculations, are comparable with conventional approaches, depending almost exclusively on the approximations in the non-additive kinetic embedding term. An embedding energy error decomposition explains the accuracy of our method.

  9. Time-dependent current-density functional theory for generalized open quantum systems.

    Science.gov (United States)

    Yuen-Zhou, Joel; Rodríguez-Rosario, César; Aspuru-Guzik, Alán

    2009-06-14

    In this article, we prove the one-to-one correspondence between vector potentials and particle and current densities in the context of master equations with arbitrary memory kernels, therefore extending time-dependent current-density functional theory (TD-CDFT) to the domain of generalized many-body open quantum systems (OQS). We also analyse the issue of A-representability for the Kohn-Sham (KS) scheme proposed by D'Agosta and Di Ventra for Markovian OQS [Phys. Rev. Lett. 2007, 98, 226403] and discuss its domain of validity. We suggest ways to expand their scheme, but also propose a novel KS scheme where the auxiliary system is both closed and non-interacting. This scheme is tested numerically with a model system, and several considerations for the future development of functionals are indicated. Our results formalize the possibility of practising TD-CDFT in OQS, hence expanding the applicability of the theory to non-Hamiltonian evolutions.

  10. Local electric dipole moments: A generalized approach.

    Science.gov (United States)

    Groß, Lynn; Herrmann, Carmen

    2016-09-30

    We present an approach for calculating local electric dipole moments for fragments of molecular or supramolecular systems. This is important for understanding chemical gating and solvent effects in nanoelectronics, atomic force microscopy, and intensities in infrared spectroscopy. Owing to the nonzero partial charge of most fragments, "naively" defined local dipole moments are origin-dependent. Inspired by previous work based on Bader's atoms-in-molecules (AIM) partitioning, we derive a definition of fragment dipole moments which achieves origin-independence by relying on internal reference points. Instead of bond critical points (BCPs) as in existing approaches, we use as few reference points as possible, which are located between the fragment and the remainder(s) of the system and may be chosen based on chemical intuition. This allows our approach to be used with AIM implementations that circumvent the calculation of critical points for reasons of computational efficiency, for cases where no BCPs are found due to large interfragment distances, and with local partitioning schemes other than AIM which do not provide BCPs. It is applicable to both covalently and noncovalently bound systems. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  11. Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density

    Science.gov (United States)

    Seino, Junji; Kageyama, Ryo; Fujinami, Mikito; Ikabata, Yasuhiro; Nakai, Hiromi

    2018-06-01

    A semi-local kinetic energy density functional (KEDF) was constructed based on machine learning (ML). The present scheme adopts electron densities and their gradients up to third-order as the explanatory variables for ML and the Kohn-Sham (KS) kinetic energy density as the response variable in atoms and molecules. Numerical assessments of the present scheme were performed in atomic and molecular systems, including first- and second-period elements. The results of 37 conventional KEDFs with explicit formulae were also compared with those of the ML KEDF with an implicit formula. The inclusion of the higher order gradients reduces the deviation of the total kinetic energies from the KS calculations in a stepwise manner. Furthermore, our scheme with the third-order gradient resulted in the closest kinetic energies to the KS calculations out of the presented functionals.

  12. Constraining generalized non-local cosmology from Noether symmetries.

    Science.gov (United States)

    Bahamonde, Sebastian; Capozziello, Salvatore; Dialektopoulos, Konstantinos F

    2017-01-01

    We study a generalized non-local theory of gravity which, in specific limits, can become either the curvature non-local or teleparallel non-local theory. Using the Noether symmetry approach, we find that the coupling functions coming from the non-local terms are constrained to be either exponential or linear in form. It is well known that in some non-local theories, a certain kind of exponential non-local couplings is needed in order to achieve a renormalizable theory. In this paper, we explicitly show that this kind of coupling does not need to be introduced by hand, instead, it appears naturally from the symmetries of the Lagrangian in flat Friedmann-Robertson-Walker cosmology. Finally, we find de Sitter and power-law cosmological solutions for different non-local theories. The symmetries for the generalized non-local theory are also found and some cosmological solutions are also achieved using the full theory.

  13. Constraining generalized non-local cosmology from Noether symmetries

    Energy Technology Data Exchange (ETDEWEB)

    Bahamonde, Sebastian [University College London, Department of Mathematics, London (United Kingdom); Capozziello, Salvatore [Universita di Napoli ' ' Federico II' ' , Dipartimento di Fisica ' ' E. Pancini' ' , Naples (Italy); Gran Sasso Science Institute, L' Aquila (Italy); Complesso di Monte Sant' Angelo, Naples (Italy); INFN Sezione di Napoli, Naples (Italy); Dialektopoulos, Konstantinos F. [Universita di Napoli ' ' Federico II' ' , Dipartimento di Fisica ' ' E. Pancini' ' , Naples (Italy); Complesso di Monte Sant' Angelo, Naples (Italy); INFN Sezione di Napoli, Naples (Italy)

    2017-11-15

    We study a generalized non-local theory of gravity which, in specific limits, can become either the curvature non-local or teleparallel non-local theory. Using the Noether symmetry approach, we find that the coupling functions coming from the non-local terms are constrained to be either exponential or linear in form. It is well known that in some non-local theories, a certain kind of exponential non-local couplings is needed in order to achieve a renormalizable theory. In this paper, we explicitly show that this kind of coupling does not need to be introduced by hand, instead, it appears naturally from the symmetries of the Lagrangian in flat Friedmann-Robertson-Walker cosmology. Finally, we find de Sitter and power-law cosmological solutions for different non-local theories. The symmetries for the generalized non-local theory are also found and some cosmological solutions are also achieved using the full theory. (orig.)

  14. Generalizations of teleparallel gravity and local Lorentz symmetry

    International Nuclear Information System (INIS)

    Sotiriou, Thomas P.; Barrow, John D.; Li Baojiu

    2011-01-01

    We analyze the relation between teleparallelism and local Lorentz invariance. We show that generic modifications of the teleparallel equivalent to general relativity will not respect local Lorentz symmetry. We clarify the reasons for this and explain why the situation is different in general relativity. We give a prescription for constructing teleparallel equivalents for known theories. We also explicitly consider a recently proposed class of generalized teleparallel theories, called f(T) theories of gravity, and show why restoring local Lorentz symmetry in such theories cannot lead to sensible dynamics, even if one gives up teleparallelism.

  15. A non-local variable for general relativity

    International Nuclear Information System (INIS)

    Kozameh, C.N.; Newman, E.T.

    1983-01-01

    The usual description of differential geometry and general relativity is in terms of local fields, e.g. the metric, the curvature tensor, etc, which satisfy local differential equations. The authors introduce a new non-local field (Z) from which the local fields can be derived. Basically Z, though it is non-local, should be thought of as a function on the bundle of null directions on a space-time. The program can be divided into two parts; first the authors want to show the geometric meaning of and the relationship between Z and the local field. Then they want to provide field equations (non-local) for Z which will be equivalent to the vacuum Einstein equations for the local field. (Auth.)

  16. 77 FR 70381 - General Schedule Locality Pay Areas

    Science.gov (United States)

    2012-11-26

    ... 3206-AM51 General Schedule Locality Pay Areas AGENCY: U.S. Office of Personnel Management. ACTION: Proposed rule with request for comments. SUMMARY: On behalf of the President's Pay Agent, the Office of Personnel Management is issuing proposed regulations to tie the metropolitan area portion of locality pay...

  17. Hypothermic general cold adaptation induced by local cold acclimation.

    Science.gov (United States)

    Savourey, G; Barnavol, B; Caravel, J P; Feuerstein, C; Bittel, J H

    1996-01-01

    To study relationships between local cold adaptation of the lower limbs and general cold adaptation, eight subjects were submitted both to a cold foot test (CFT, 5 degrees C water immersion, 5 min) and to a whole-body standard cold air test (SCAT, 1 degree C, 2 h, nude at rest) before and after a local cold acclimation (LCA) of the lower limbs effected by repeated cold water immersions. The LCA induced a local cold adaptation confirmed by higher skin temperatures of the lower limbs during CFT and a hypothermic insulative general cold adaptation (decreased rectal temperature and mean skin temperature P adaptation was related to the habituation process confirmed by decreased plasma concentrations of noradrenaline (NA) during LCA (P general cold adaptation was unrelated either to local cold adaptation or to the habituation process, because an increased NA during SCAT after LCA (P syndrome" occurring during LCA.

  18. Generalized ward identities for non-local transformation

    International Nuclear Information System (INIS)

    Li Ziping; Li Ruijie

    2002-01-01

    Based on the phase-space generating functional of Green function for a system with a singular higher-order Lagrangian, the generalized canonical Ward identities under the local and non-local transformation in phase space for such a system have been derived. Starting from the configuration-space generating functional for a gauge-invariant system, the generalized Ward identities were deduced under the local, non-local and global transformation, respectively. The applications to the non-Abelian Chern-Simons theories with higher derivatives were given. Some relationships among the proper vertices have been deduced, in which one does not need to carry out the integration over canonical momenta in phase-space generating functional. The Ward-Takahashi identities for BRS transformation are also obtained

  19. Some Results on Graded Generalized Local Cohomology Modules

    OpenAIRE

    F. Dehghani-Zadeh; H. Zakeri

    2010-01-01

    . Let R = ⊕n>0Rn be a graded Noetherian ring with local base ring R0 and let R+ = ⊕n>1Rn. Let M and N be finitely generated graded R-modules. In this paper we extend some of the known results about ordinary local cohomology modules Hi R+ (M) to generalized local cohomology modules Hi R+ (M, N). Indeed, among other things, we prove that certain submodules and factor modules of Hi R+ (M, N) are Artinian for some i. Also we obtain some results on the asymptoti...

  20. Electron localization functions and local measures of the covariance ∑

    Indian Academy of Sciences (India)

    Unknown

    rectly from the correlated electron density, without recourse to the Kohn-Sham orbitals,33–35 and in §2.5 we discuss this approach and offer a small refine- ment. Throughout these sections, we shall use the neon atom as a representative example. In §2.6, we extend our analysis to the argon, krypton, and xenon atoms.

  1. Assessment of Kohn-Sham density functional theory and Møller-Plesset perturbation theory for ionic liquids.

    Science.gov (United States)

    Zahn, Stefan; MacFarlane, Douglas R; Izgorodina, Ekaterina I

    2013-08-28

    We present high-level benchmark calculations of interaction energies of 236 ion pair structures of ionic liquids constituting a new IL-2013 set. 33 different approaches using various basis sets are validated against these benchmark data. Overall, traditional functionals like B3LYP, without an explicit dispersion correction, should be avoided when investigating ionic liquids. We can recommend the third version of Grimme's empirical dispersion correction (DFT-D3) and the LC-BOP functional, as well as most functionals of the Minnesota family of the M0X type. Our results highlight the importance of diffuse basis set functions for the accurate prediction of the IL energetics using any DFT functional. The best combination of reasonable accuracy and reasonable cost was found to be the M06-L functional in combination with the 6-31++G** basis set, producing a remarkable mean absolute deviation of only 4.2 kJ mol(-1) and a maximum deviation of -12.5 kJ mol(-1). Second-order Møller-Plesset perturbation theory (MP2) in combination with counterpoise-corrected triple-ζ basis sets can also be recommended for reliable calculations of energetics of ionic liquids.

  2. Basis Set Convergence of Indirect Spin-Spin Coupling Constants in the Kohn-Sham Limit for Several Small Molecules

    Czech Academy of Sciences Publication Activity Database

    Kupka, T.; Nieradka, M.; Stachów, M.; Pluta, T.; Nowak, P.; Kjaer, H.; Kongsted, J.; Kaminský, Jakub

    2012-01-01

    Roč. 116, č. 14 (2012), s. 3728-3738 ISSN 1089-5639 R&D Projects: GA ČR GPP208/10/P356 Institutional research plan: CEZ:AV0Z40550506 Keywords : consistent basis-sets * density-functional methods * ab-inition calculations * polarization propagator approximation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.771, year: 2012

  3. A generalization of the finiteness problem in local cohomology ...

    Indian Academy of Sciences (India)

    (Math. Sci.) Vol. 119, No. 2, April 2009, pp. 159–164. © Printed in India. A generalization of the finiteness problem in local cohomology modules. AMIR MAFI. Department of Mathematics, University of Kurdistan, P.O. Box 416, Sanandaj, Iran. Institute for Studies in Theoretical Physics and Mathematics, P.O. Box 19395-5746,.

  4. 40 CFR 763.84 - General local education agency responsibilities.

    Science.gov (United States)

    2010-07-01

    ... exterminators) who may come in contact with asbestos in a school are provided information regarding the... 40 Protection of Environment 30 2010-07-01 2010-07-01 false General local education agency responsibilities. 763.84 Section 763.84 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC...

  5. Quantities Ts[n] and Tc[n] in density-functional theory

    International Nuclear Information System (INIS)

    Zhao, Q.; Parr, R.G.

    1992-01-01

    Levy's constrained-search procedure [Proc. Natl. Acad. Sci. U.S, North 76, 6062 (1979)] is employed to show how to determine Kohn-Sham and Hartree-Fock-Kohn-Sham orbitals and kinetic energies T s and T c , for the two-electron, four-electron, and the general case starting from the electron density. Numerical results are presented for the species H - through F 7+ and the atom Be. The Pauli potential is also determined for Be. The small differences among Kohn-Sham, Hartree-Fock, and Hartree-Fock-Kohn-Sham orbitals suggest that determination of Kohn-Sham orbitals from the density in this way is an attractive procedure for getting an orbital description from an electron density

  6. A Systems-Theoretical Generalization of Non-Local Correlations

    Science.gov (United States)

    von Stillfried, Nikolaus

    Non-local correlations between quantum events are not due to a causal interaction in the sense of one being the cause for the other. In principle, the correlated events can thus occur simultaneously. Generalized Quantum Theory (GQT) formalizes the idea that non-local phenomena are not exclusive to quantum mechanics, e.g. due to some specific properties of (sub)atomic particles, but that they instead arise as a consequence of the way such particles are arranged into systems. Non-local phenomena should hence occur in any system which fulfils the necessary systems-theoretical parameters. The two most important parameters with respect to non-local correlations seem to be a conserved global property of the system as a whole and sufficient degrees of freedom of the corresponding property of its subsystems. Both factors place severe limitations on experimental observability of the phenomena, especially in terms of replicability. It has been suggested that reported phenomena of a so-called synchronistic, parapsychological or paranormal kind could be understood as instances of systems-inherent non-local correlations. From a systems-theoretical perspective, their phenomenology (including the favorable conditions for their occurrence and their lack of replicability) displays substantial similarities to non-local correlations in quantum systems and matches well with systems-theoretical parameters, thus providing circumstantial evidence for this hypothesis.

  7. Locally Hamiltonian systems with symmetry and a generalized Noether's theorem

    International Nuclear Information System (INIS)

    Carinena, J.F.; Ibort, L.A.

    1985-01-01

    An analysis of global aspects of the theory of symmetry groups G of locally Hamiltonian dynamical systems is carried out for particular cases either of the symmetry group, or the differentiable manifold M supporting the symplectic structure, or the action of G on M. In every case it is obtained a generalization of Noether's theorem. It has been looked at the classical Noether's theorem for Lagrangian systems from a modern perspective

  8. General and Local: Averaged k-Dependence Bayesian Classifiers

    Directory of Open Access Journals (Sweden)

    Limin Wang

    2015-06-01

    Full Text Available The inference of a general Bayesian network has been shown to be an NP-hard problem, even for approximate solutions. Although k-dependence Bayesian (KDB classifier can construct at arbitrary points (values of k along the attribute dependence spectrum, it cannot identify the changes of interdependencies when attributes take different values. Local KDB, which learns in the framework of KDB, is proposed in this study to describe the local dependencies implicated in each test instance. Based on the analysis of functional dependencies, substitution-elimination resolution, a new type of semi-naive Bayesian operation, is proposed to substitute or eliminate generalization to achieve accurate estimation of conditional probability distribution while reducing computational complexity. The final classifier, averaged k-dependence Bayesian (AKDB classifiers, will average the output of KDB and local KDB. Experimental results on the repository of machine learning databases from the University of California Irvine (UCI showed that AKDB has significant advantages in zero-one loss and bias relative to naive Bayes (NB, tree augmented naive Bayes (TAN, Averaged one-dependence estimators (AODE, and KDB. Moreover, KDB and local KDB show mutually complementary characteristics with respect to variance.

  9. The generally covariant locality principle - a new paradigm for local quantum field theory

    International Nuclear Information System (INIS)

    Brunetti, R.; Fredenhagen, K.; Verch, R.

    2002-05-01

    A new approach to the model-independent description of quantum field theories will be introduced in the present work. The main feature of this new approach is to incorporate in a local sense the principle of general covariance of general relativity, thus giving rise to the concept of a locally covariant quantum field theory. Such locally covariant quantum field theories will be described mathematically in terms of covariant functors between the categories, on one side, of globally hyperbolic spacetimes with isometric embeddings as morphisms and, on the other side, of *-algebras with unital injective *-endomorphisms as morphisms. Moreover, locally covariant quantum fields can be described in this framework as natural transformations between certain functors. The usual Haag-Kastler framework of nets of operator-algebras over a fixed spacetime background-manifold, together with covariant automorphic actions of the isometry-group of the background spacetime, can be re-gained from this new approach as a special case. Examples of this new approach are also outlined. In case that a locally covariant quantum field theory obeys the time-slice axiom, one can naturally associate to it certain automorphic actions, called ''relative Cauchy-evolutions'', which describe the dynamical reaction of the quantum field theory to a local change of spacetime background metrics. The functional derivative of a relative Cauchy-evolution with respect to the spacetime metric is found to be a divergence-free quantity which has, as will be demonstrated in an example, the significance of an energy-momentum tensor for the locally covariant quantum field theory. Furthermore, we discuss the functorial properties of state spaces of locally covariant quantum field theories that entail the validity of the principle of local definiteness. (orig.)

  10. General Business Model Patterns for Local Energy Management Concepts

    Energy Technology Data Exchange (ETDEWEB)

    Facchinetti, Emanuele, E-mail: emanuele.facchinetti@hslu.ch; Sulzer, Sabine [Lucerne Competence Center for Energy Research, Lucerne University of Applied Science and Arts, Horw (Switzerland)

    2016-03-03

    The transition toward a more sustainable global energy system, significantly relying on renewable energies and decentralized energy systems, requires a deep reorganization of the energy sector. The way how energy services are generated, delivered, and traded is expected to be very different in the coming years. Business model innovation is recognized as a key driver for the successful implementation of the energy turnaround. This work contributes to this topic by introducing a heuristic methodology easing the identification of general business model patterns best suited for Local Energy Management concepts such as Energy Hubs. A conceptual framework characterizing the Local Energy Management business model solution space is developed. Three reference business model patterns providing orientation across the defined solution space are identified, analyzed, and compared. Through a market review, a number of successfully implemented innovative business models have been analyzed and allocated within the defined solution space. The outcomes of this work offer to potential stakeholders a starting point and guidelines for the business model innovation process, as well as insights for policy makers on challenges and opportunities related to Local Energy Management concepts.

  11. General Business Model Patterns for Local Energy Management Concepts

    International Nuclear Information System (INIS)

    Facchinetti, Emanuele; Sulzer, Sabine

    2016-01-01

    The transition toward a more sustainable global energy system, significantly relying on renewable energies and decentralized energy systems, requires a deep reorganization of the energy sector. The way how energy services are generated, delivered, and traded is expected to be very different in the coming years. Business model innovation is recognized as a key driver for the successful implementation of the energy turnaround. This work contributes to this topic by introducing a heuristic methodology easing the identification of general business model patterns best suited for Local Energy Management concepts such as Energy Hubs. A conceptual framework characterizing the Local Energy Management business model solution space is developed. Three reference business model patterns providing orientation across the defined solution space are identified, analyzed, and compared. Through a market review, a number of successfully implemented innovative business models have been analyzed and allocated within the defined solution space. The outcomes of this work offer to potential stakeholders a starting point and guidelines for the business model innovation process, as well as insights for policy makers on challenges and opportunities related to Local Energy Management concepts.

  12. General Corrosion and Localized Corrosion of Waste Package Outer Barrier

    Energy Technology Data Exchange (ETDEWEB)

    K.G. Mon

    2004-10-01

    The waste package design for the License Application is a double-wall waste package underneath a protective drip shield (BSC 2004 [DIRS 168489]; BSC 2004 [DIRS 169480]). The purpose and scope of this model report is to document models for general and localized corrosion of the waste package outer barrier (WPOB) to be used in evaluating waste package performance. The WPOB is constructed of Alloy 22 (UNS N06022), a highly corrosion-resistant nickel-based alloy. The inner vessel of the waste package is constructed of Stainless Steel Type 316 (UNS S31600). Before it fails, the Alloy 22 WPOB protects the Stainless Steel Type 316 inner vessel from exposure to the external environment and any significant degradation. The Stainless Steel Type 316 inner vessel provides structural stability to the thinner Alloy 22 WPOB. Although the waste package inner vessel would also provide some performance for waste containment and potentially decrease the rate of radionuclide transport after WPOB breach before it fails, the potential performance of the inner vessel is far less than that of the more corrosion-resistant Alloy 22 WPOB. For this reason, the corrosion performance of the waste package inner vessel is conservatively ignored in this report and the total system performance assessment for the license application (TSPA-LA). Treatment of seismic and igneous events and their consequences on waste package outer barrier performance are not specifically discussed in this report, although the general and localized corrosion models developed in this report are suitable for use in these scenarios. The localized corrosion processes considered in this report are pitting corrosion and crevice corrosion. Stress corrosion cracking is discussed in ''Stress Corrosion Cracking of the Drip Shield, the Waste Package Outer Barrier, and the Stainless Steel Structural Material'' (BSC 2004 [DIRS 169985]).

  13. Non-local matrix generalizations of W-algebras

    International Nuclear Information System (INIS)

    Bilal, A.

    1995-01-01

    There is a standard way to define two symplectic (hamiltonian) structures, the first and second Gelfand-Dikii brackets, on the space of ordinary m th -order linear differential operators L=-d m +U 1 d m-1 +U 2 d m-2 +..+U m . In this paper, I consider in detail the case where the U k are nxn-matrix-valued functions, with particular emphasis on the (more interesting) second Gelfand-Dikii bracket. Of particular interest is the reduction to the symplectic submanifold U 1 =0. This reduction gives rise to matrix generalizations of (the classical version of) the non-linear W m -algebras, called V n,m -algebras. The non-commutativity of the matrices leads to non-local terms in these V n,m -algebras. I show that these algebras contain a conformal Virasoro subalgebra and that combinations W k of the U k can be formed that are nxn-matrices of conformally primary fields of spin k, in analogy with the scalar case n=1. In general however, the V m,n -algebras have a much richer structure than the W m -algebras as can be seen on the examples of the non-linear and non-local Poisson brackets {(U 2 ) ab (σ),(U 2 ) cd (σ')}, {(U 2 ) ab (σ),(W 3 ) cd (σ')} and {(W 3 ) ab (σ),(W 3 ) cd (σ')} which I work out explicitly for all m and n. A matrix Miura transformation is derived, mapping these complicated (second Gelfand-Dikii) brackets of the U k to a set of much simpler Poisson brackets, providing the analogue of the free-field representation of the W m -algebras. (orig.)

  14. General Corrosion and Localized Corrosion of Waste Package Outer Barrier

    Energy Technology Data Exchange (ETDEWEB)

    Farmer, J.C.; McCright, R.D.

    2000-01-28

    Alloy 22 is an extremely Corrosion Resistant Material, with a very stable passive film. Based upon exposures in the LTCTF, the GC rates of Alloy 22 are typically below the level of detection, with four outliers having reported rates up to 0.75 #mu#m per year. In any event, over the 10,000 year life of the repository, GC of the Alloy 22 (assumed to be 2 cm thick) should not be life limiting. Because measured corrosion potentials are far below threshold potentials, localized breakdown of the passive film is unlikely under plausible conditions, even in SSW at 120 deg C. The pH in ambient-temperature crevices formed from Alloy 22 have been determined experimentally, with only modest lowering of the crevice pH observed under plausible conditions. Extreme lowering of the crevice pH was only observed under situations where the applied potential at the crevice mouth was sufficient to result in catastrophic breakdown of the passive film above the threshold potential in non-buffered conditions not characteristic of the Yucca Mountain environment. In cases where naturally ocurring buffers are present in the crevice solution, little or no lowering of the pH was observed, even with significant applied potential. With exposures of twelve months, no evidence of crevice corrosion has been observed in SDW, SCW and SAW at temperatures up to 90 deg C. An abstracted model has been presented, with parameters determined experimentally, that should enable performance assessment to account for the general and localized corrosion of this material. A feature of this model is the use of the materials specification to limit the range of corrosion and threshold potentials, thereby making sure that substandard materials prone to localized attack are avoided. Model validation will be covered in part by a companion SMR on abstraction of this model.

  15. Cosmological evolution of generalized non-local gravity

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Xue; Wu, Ya-Bo; Liu, Yu-Chen; Chen, Bo-Hai; Chai, Yun-Tian; Shu, Shuang [Department of Physics, Liaoning Normal University, Dalian 116029 (China); Li, Song, E-mail: zxue0128@163.com, E-mail: ybwu61@163.com, E-mail: sli@cnu.edu.cn, E-mail: wuli11liuyuchen@163.com, E-mail: bchenphy@163.com, E-mail: chaiyuntian1881@sina.com, E-mail: sshu1230@163.com [Department of Physics, Capital Normal University, Beijing 100048 (China)

    2016-07-01

    We construct a class of generalized non-local gravity (GNLG) model which is the modified theory of general relativity (GR) obtained by adding a term m {sup 2} {sup n} {sup -2} R □{sup -} {sup n} R to the Einstein-Hilbert action. Concretely, we not only study the gravitational equation for the GNLG model by introducing auxiliary scalar fields, but also analyse the classical stability and examine the cosmological consequences of the model for different exponent n . We find that the half of the scalar fields are always ghost-like and the exponent n must be taken even number for a stable GNLG model. Meanwhile, the model spontaneously generates three dominant phases of the evolution of the universe, and the equation of state parameters turn out to be phantom-like. Furthermore, we clarify in another way that exponent n should be even numbers by the spherically symmetric static solutions in Newtonian gauge. It is worth stressing that the results given by us can include ones in refs. [28, 34] as the special case of n =2.

  16. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    Science.gov (United States)

    Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei

    2016-05-01

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  17. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Jianwei; Yang, Zenghui; Peng, Haowei [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Perdew, John P. [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122 (United States)

    2016-05-21

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  18. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    International Nuclear Information System (INIS)

    Sun, Jianwei; Yang, Zenghui; Peng, Haowei; Perdew, John P.

    2016-01-01

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  19. General Corrosion and Localized Corrosion of the Drip Shield

    Energy Technology Data Exchange (ETDEWEB)

    F. Hua

    2004-09-16

    The repository design includes a drip shield (BSC 2004 [DIRS 168489]) that provides protection for the waste package both as a barrier to seepage water contact and a physical barrier to potential rockfall. The purpose of the process-level models developed in this report is to model dry oxidation, general corrosion, and localized corrosion of the drip shield plate material, which is made of Ti Grade 7. This document is prepared according to ''Technical Work Plan For: Regulatory Integration Modeling and Analysis of the Waste Form and Waste Package'' (BSC 2004 [DIRS 171583]). The models developed in this report are used by the waste package degradation analyses for TSPA-LA and serve as a basis to determine the performance of the drip shield. The drip shield may suffer from other forms of failure such as the hydrogen induced cracking (HIC) or stress corrosion cracking (SCC), or both. Stress corrosion cracking of the drip shield material is discussed in ''Stress Corrosion Cracking of the Drip Shield, the Waste Package Outer Barrier, and the Stainless Steel Structural Material'' (BSC 2004 [DIRS 169985]). Hydrogen induced cracking of the drip shield material is discussed in ''Hydrogen Induced Cracking of Drip Shield'' (BSC 2004 [DIRS 169847]).

  20. General Corrosion and Localized Corrosion of the Drip Shield

    Energy Technology Data Exchange (ETDEWEB)

    F. Hua; K. Mon

    2003-06-24

    The recommended waste package (WP) design is described in BSC (2001a). The design includes a double-wall WP underneath a protective drip shield (DS) (BSC 2003a). The purpose of the process-level models developed in this report is to model dry oxidation (DOX), general corrosion (GC) and localized corrosion (LC) of the DS plate material, which is made of Ti Grade 7. The DS design also includes structural supports fabricated from Ti Grade 24. Degradation of Ti Grade 24 is not considered in this report. The DS provides protection for the waste package outer barrier (WPOB) both as a barrier to seepage water contact and a physical barrier to potential rockfall. This Model Report (MR) serves as a feed to the Integrated Waste Package Degradation Model (IWPD) analyses, and was developed in accordance with the Technical Work Plan (TWP) (BSC 2002a). The models contained in this report serve as a basis to determine whether or not the performance requirements for the DS can be met.

  1. General Corrosion and Localized Corrosion of the Drip Shield

    International Nuclear Information System (INIS)

    Hua, F.; Mon, K.

    2003-01-01

    The recommended waste package (WP) design is described in BSC (2001a). The design includes a double-wall WP underneath a protective drip shield (DS) (BSC 2003a). The purpose of the process-level models developed in this report is to model dry oxidation (DOX), general corrosion (GC) and localized corrosion (LC) of the DS plate material, which is made of Ti Grade 7. The DS design also includes structural supports fabricated from Ti Grade 24. Degradation of Ti Grade 24 is not considered in this report. The DS provides protection for the waste package outer barrier (WPOB) both as a barrier to seepage water contact and a physical barrier to potential rockfall. This Model Report (MR) serves as a feed to the Integrated Waste Package Degradation Model (IWPD) analyses, and was developed in accordance with the Technical Work Plan (TWP) (BSC 2002a). The models contained in this report serve as a basis to determine whether or not the performance requirements for the DS can be met

  2. General Corrosion and Localized Corrosion of the Drip Shield

    International Nuclear Information System (INIS)

    F. Hua

    2004-01-01

    The repository design includes a drip shield (BSC 2004 [DIRS 168489]) that provides protection for the waste package both as a barrier to seepage water contact and a physical barrier to potential rockfall. The purpose of the process-level models developed in this report is to model dry oxidation, general corrosion, and localized corrosion of the drip shield plate material, which is made of Ti Grade 7. This document is prepared according to ''Technical Work Plan For: Regulatory Integration Modeling and Analysis of the Waste Form and Waste Package'' (BSC 2004 [DIRS 171583]). The models developed in this report are used by the waste package degradation analyses for TSPA-LA and serve as a basis to determine the performance of the drip shield. The drip shield may suffer from other forms of failure such as the hydrogen induced cracking (HIC) or stress corrosion cracking (SCC), or both. Stress corrosion cracking of the drip shield material is discussed in ''Stress Corrosion Cracking of the Drip Shield, the Waste Package Outer Barrier, and the Stainless Steel Structural Material'' (BSC 2004 [DIRS 169985]). Hydrogen induced cracking of the drip shield material is discussed in ''Hydrogen Induced Cracking of Drip Shield'' (BSC 2004 [DIRS 169847])

  3. Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.

    Science.gov (United States)

    Furness, James W; Verbeke, Joachim; Tellgren, Erik I; Stopkowicz, Stella; Ekström, Ulf; Helgaker, Trygve; Teale, Andrew M

    2015-09-08

    We present the self-consistent implementation of current-dependent (hybrid) meta-generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is utilized to implement mGGAs in the framework of Kohn-Sham current density functional theory (KS-CDFT). A unique feature of the nonperturbative implementation of these functionals is the ability to seamlessly explore a wide range of magnetic fields up to 1 au (∼235 kT) in strength. CDFT functionals based on the TPSS and B98 forms are investigated, and their performance is assessed by comparison with accurate coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) data. In the weak field regime, magnetic properties such as magnetizabilities and nuclear magnetic resonance shielding constants show modest but systematic improvements over generalized gradient approximations (GGA). However, in the strong field regime, the mGGA-based forms lead to a significantly improved description of the recently proposed perpendicular paramagnetic bonding mechanism, comparing well with CCSD(T) data. In contrast to functionals based on the vorticity, these forms are found to be numerically stable, and their accuracy at high field suggests that the extension of mGGAs to CDFT via the generalized kinetic energy density should provide a useful starting point for further development of CDFT approximations.

  4. High-order harmonic generation in solid slabs beyond the single-active-electron approximation

    Science.gov (United States)

    Hansen, Kenneth K.; Deffge, Tobias; Bauer, Dieter

    2017-11-01

    High-harmonic generation by a laser-driven solid slab is simulated using time-dependent density functional theory. Multiple harmonic plateaus up to very high harmonic orders are observed already at surprisingly low field strengths. The full all-electron harmonic spectra are, in general, very different from those of any individual Kohn-Sham orbital. Freezing the Kohn-Sham potential instead is found to be a good approximation for the laser intensities and harmonic orders considered. The origins of the plateau cutoffs are explained in terms of band gaps that can be reached by Kohn-Sham electrons and holes moving through the band structure.

  5. 76 FR 32859 - General Schedule Locality Pay Areas

    Science.gov (United States)

    2011-06-07

    ... and the strong racial, ethnic, and cultural ties which bind together the residents of those places and... cultural ties. 5 U.S.C. 5304. Comment 9 ``The locality pay system is not intended to allow the Government...

  6. On the importance of local orbitals using second energy derivatives for d and f electrons

    Science.gov (United States)

    Karsai, Ferenc; Tran, Fabien; Blaha, Peter

    2017-11-01

    The all-electron linearized augmented plane wave (LAPW) methods are among the most accurate to solve the Kohn-Sham equations of density functional theory for periodic solids. In the LAPW methods, the unit cell is partitioned into spheres surrounding the atoms, inside which the wave functions are expanded into spherical harmonics, and the interstitial region, where the wave functions are expanded in Fourier series. Recently, Michalicek et al. (2013) reported an analysis of the so-called linearization error, which is inherent to the basis functions inside the spheres, and advocated the use of local orbital basis functions involving the second energy derivative of the radial part (HDLO). In the present work, we report the implementation of such basis functions into the WIEN2k code, and discuss in detail the improvement in terms of accuracy. From our tests, which involve atoms from the whole periodic table, it is concluded that for ground-state properties (e.g., equilibrium volume) the use of HDLO is necessary only for atoms with d or f electrons in the valence and large atomic spheres. For unoccupied states which are not too high above the Fermi energy, HDLO systematically improve the band structure, which may be of importance for the calculation of optical properties.

  7. Time-dependent density functional theory for multi-component systems

    International Nuclear Information System (INIS)

    Tiecheng Li; Peiqing Tong

    1985-10-01

    The Runge-Gross version of Hohenberg-Kohn-Sham's density functional theory is generalized to multi-component systems, both for arbitrary time-dependent pure states and for arbitrary time-dependent ensembles. (author)

  8. Severe Bradycardia Possibly due to a Local Anesthetic Oral Mucosal Injection during General Anesthesia

    OpenAIRE

    Satoh, Kenichi; Ohashi, Ayako; Kumagai, Miho; Hoshi, Hideki; Otaka, Kousei; Joh, Shigeharu

    2015-01-01

    Local anesthesia may induce systemic complications leading to parasympathetic activity leading to bradycardia and hypotension. We report a case of a 50-year-old man undergoing dental surgery under general anesthesia who experienced severe bradycardia and hypotension after local anesthesia infiltration. Concerns regarding the utilization of a relatively large lumen injection needle for local anesthesia during general anesthesia are discussed.

  9. Local and Nonlocal Parallel Heat Transport in General Magnetic Fields

    International Nuclear Information System (INIS)

    Castillo-Negrete, D. del; Chacon, L.

    2011-01-01

    A novel approach for the study of parallel transport in magnetized plasmas is presented. The method avoids numerical pollution issues of grid-based formulations and applies to integrable and chaotic magnetic fields with local or nonlocal parallel closures. In weakly chaotic fields, the method gives the fractal structure of the devil's staircase radial temperature profile. In fully chaotic fields, the temperature exhibits self-similar spatiotemporal evolution with a stretched-exponential scaling function for local closures and an algebraically decaying one for nonlocal closures. It is shown that, for both closures, the effective radial heat transport is incompatible with the quasilinear diffusion model.

  10. Generalized nuclear Fukui functions in the framework of spin-polarized density-functional theory

    International Nuclear Information System (INIS)

    Chamorro, E.; Proft, F. de; Geerlings, P.

    2005-01-01

    An extension of Cohen's nuclear Fukui function is presented in the spin-polarized framework of density-functional theory (SP-DFT). The resulting new nuclear Fukui function indices Φ Nα and Φ Sα are intended to be the natural descriptors for the responses of the nuclei to changes involving charge transfer at constant multiplicity and also the spin polarization at constant number of electrons. These generalized quantities allow us to gain new insights within a perturbative scheme based on DFT. Calculations of the electronic and nuclear SP-DFT quantities are presented within a Kohn-Sham framework of chemical reactivity for a sample of molecules, including H 2 O, H 2 CO, and some simple nitrenes (NX) and phosphinidenes (PX), with X=H, Li, F, Cl, OH, SH, NH 2 , and PH 2 . Results have been interpreted in terms of chemical bonding in the context of Berlin's theorem, which provides a separation of the molecular space into binding and antibinding regions

  11. Density scaling for multiplets

    International Nuclear Information System (INIS)

    Nagy, A

    2011-01-01

    Generalized Kohn-Sham equations are presented for lowest-lying multiplets. The way of treating non-integer particle numbers is coupled with an earlier method of the author. The fundamental quantity of the theory is the subspace density. The Kohn-Sham equations are similar to the conventional Kohn-Sham equations. The difference is that the subspace density is used instead of the density and the Kohn-Sham potential is different for different subspaces. The exchange-correlation functional is studied using density scaling. It is shown that there exists a value of the scaling factor ζ for which the correlation energy disappears. Generalized OPM and Krieger-Li-Iafrate (KLI) methods incorporating correlation are presented. The ζKLI method, being as simple as the original KLI method, is proposed for multiplets.

  12. MRI findings in deep and generalized morphea (localized scleroderma).

    Science.gov (United States)

    Horger, Marius; Fierlbeck, Gerhard; Kuemmerle-Deschner, Jasmin; Tzaribachev, Nikolay; Wehrmann, Manfred; Claussen, Claus D; Fritz, Jan

    2008-01-01

    Our objective was to describe the spectrum of MRI features in patients with deep and generalized morphea. Imaging features of morphea are not specific and usually overlap with those of other disorders involving the skin, fascia, and musculature, such as some types of fasciitis, myositis, and so forth. Nevertheless, the imaging features of morphea reflect pathomorphologic changes of this rare disorder and enable a complete assessment of the disease extent, including depth of infiltration and disease activity.

  13. Attractive electron-electron interactions within robust local fitting approximations.

    Science.gov (United States)

    Merlot, Patrick; Kjærgaard, Thomas; Helgaker, Trygve; Lindh, Roland; Aquilante, Francesco; Reine, Simen; Pedersen, Thomas Bondo

    2013-06-30

    An analysis of Dunlap's robust fitting approach reveals that the resulting two-electron integral matrix is not manifestly positive semidefinite when local fitting domains or non-Coulomb fitting metrics are used. We present a highly local approximate method for evaluating four-center two-electron integrals based on the resolution-of-the-identity (RI) approximation and apply it to the construction of the Coulomb and exchange contributions to the Fock matrix. In this pair-atomic resolution-of-the-identity (PARI) approach, atomic-orbital (AO) products are expanded in auxiliary functions centered on the two atoms associated with each product. Numerical tests indicate that in 1% or less of all Hartree-Fock and Kohn-Sham calculations, the indefinite integral matrix causes nonconvergence in the self-consistent-field iterations. In these cases, the two-electron contribution to the total energy becomes negative, meaning that the electronic interaction is effectively attractive, and the total energy is dramatically lower than that obtained with exact integrals. In the vast majority of our test cases, however, the indefiniteness does not interfere with convergence. The total energy accuracy is comparable to that of the standard Coulomb-metric RI method. The speed-up compared with conventional algorithms is similar to the RI method for Coulomb contributions; exchange contributions are accelerated by a factor of up to eight with a triple-zeta quality basis set. A positive semidefinite integral matrix is recovered within PARI by introducing local auxiliary basis functions spanning the full AO product space, as may be achieved by using Cholesky-decomposition techniques. Local completion, however, slows down the algorithm to a level comparable with or below conventional calculations. Copyright © 2013 Wiley Periodicals, Inc.

  14. 28 CFR 65.84 - Procedures for the Attorney General when seeking State or local assistance.

    Science.gov (United States)

    2010-07-01

    ... 28 Judicial Administration 2 2010-07-01 2010-07-01 false Procedures for the Attorney General when... the Attorney General when seeking State or local assistance. (a)(1) When the Attorney General... President has determined that an immigration emergency exists, the Attorney General shall negotiate the...

  15. A generalized non-local optical response theory for plasmonic nanostructures

    DEFF Research Database (Denmark)

    Mortensen, N. Asger; Raza, Søren; Wubs, Martijn

    2014-01-01

    for their description. Here instead we present a comparatively simple semiclassical generalized non-local optical response theory that unifies quantum pressure convection effects and induced charge diffusion kinetics, with a concomitant complex-valued generalized non-local optical response parameter. Our theory...

  16. Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

    International Nuclear Information System (INIS)

    Mohr, Stephan; Masella, Michel; Ratcliff, Laura E.; Genovese, Luigi

    2017-01-01

    We present, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragments. We then introduce a simple and efficient formalism (which can be written as generalization of other well-known population analyses) to extract, from first principles, electrostatic multipoles for these fragments. The corresponding fragment multipoles can in this way be seen as reliable (pseudo-) observables. By applying our formalism within the code BigDFT, we show that the usage of a minimal set of in-situ optimized basis functions is of utmost importance for having at the same time a proper fragment definition and an accurate description of the electronic structure. With this approach it becomes possible to simplify the modeling of environmental fragments by a set of multipoles, without notable loss of precision in the description of the active quantum mechanical region. Furthermore, this leads to a considerable reduction of the degrees of freedom by an effective coarsegraining approach, eventually also paving the way towards efficient QM/QM and QM/MM methods coupling together different levels of accuracy.

  17. On generalized regular sequences and the finiteness for associated primes of local cohomology modules

    International Nuclear Information System (INIS)

    Le Thanh Nhan

    2003-08-01

    Let (R,m) be a Noetherian local ring and M a finitely generated R-module. The two notions of generalized regular sequence and generalized depth are introduced as extensions of the known notions of regular sequence and depth respectively. Some properties of generalized regular sequence and generalized depth, which are closely related to that of regular sequence and depth, are given. If x 1 ,... ,x r is a generalized regular sequence of M then union n1,...,nr Ass M/(x 1 n 1 ,... ,x r n r )M is a finite set. Some finiteness properties for associated primes of local cohomology modules are presented. (author)

  18. Derivation of a general three-dimensional crack-propagation law: A generalization of the principle of local symmetry

    DEFF Research Database (Denmark)

    Hodgdon, Jennifer A.; Sethna, James P.

    1993-01-01

    We derive a general crack-propagation law for slow brittle cracking, in two and three dimensions, using discrete symmetries, gauge invariance, and gradient expansions. Our derivation provides explicit justification for the ‘‘principle of local symmetry,’’ which has been used extensively to describe...

  19. Cost analysis of injection laryngoplasty performed under local anaesthesia versus general anaesthesia: an Australian perspective.

    Science.gov (United States)

    Chandran, D; Woods, C M; Schar, M; Ma, N; Ooi, E H; Athanasiadis, T

    2018-02-01

    To conduct a cost analysis of injection laryngoplasty performed in the operating theatre under local anaesthesia and general anaesthesia. The retrospective study included patients who had undergone injection laryngoplasty as day cases between July 2013 and March 2016. Cost data were obtained, along with patient demographics, anaesthetic details, type of injectant, American Society of Anesthesiologists score, length of stay, total operating theatre time and surgeon procedure time. A total of 20 cases (general anaesthesia = 6, local anaesthesia = 14) were included in the cost analysis. The mean total cost under general anaesthesia (AU$2865.96 ± 756.29) was significantly higher than that under local anaesthesia (AU$1731.61 ± 290.29) (p costs. Procedures performed under local anaesthesia in the operating theatre are associated with shorter operating theatre time and length of stay in the hospital, and provide significant cost savings. Further savings could be achieved if local anaesthesia procedures were performed in the office setting.

  20. Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin-spin coupling tensors in the matrix Dirac-Kohn-Sham framework

    International Nuclear Information System (INIS)

    Repisky, Michal; Komorovsky, Stanislav; Malkina, Olga L.; Malkin, Vladimir G.

    2009-01-01

    The relativistic four-component density functional approach based on the use of restricted magnetically balanced basis (mDKS-RMB), applied recently for calculations of NMR shielding, was extended for calculations of NMR indirect nuclear spin-spin coupling constants. The unperturbed equations are solved with the use of a restricted kinetically balanced basis set for the small component while to solve the second-order coupled perturbed DKS equations a restricted magnetically balanced basis set for the small component was applied. Benchmark relativistic calculations have been carried out for the X-H and H-H spin-spin coupling constants in the XH 4 series (X = C, Si, Ge, Sn and Pb). The method provides an attractive alternative to existing approximate two-component methods with transformed Hamiltonians for relativistic calculations of spin-spin coupling constants of heavy-atom systems. In particular, no picture-change effects arise in our method for property calculations

  1. Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories

    DEFF Research Database (Denmark)

    Kjærgaard, Thomas; Jørgensen, Poul; Thorvaldsen, Andreas

    2009-01-01

    A Lagrangian approach has been used to derive gauge-origin independent expressions for two properties that rationalize magneto-optical activity, namely the Verdet constant V(ω) of the Faraday effect and the B term of magnetic circular dichroism. The approach is expressed in terms of an atomic-orb...

  2. Local and nonlocal contents in N-qubit generalized Greenberger-Horne-Zeilinger states

    International Nuclear Information System (INIS)

    Ren, Chang-Liang; Choi, Mahn-Soo

    2010-01-01

    We investigate local contents in N-qubit generalized Greenberger-Horne-Zeilinger (GHZ) states. We suggest a decomposition for correlations in the GHZ states into a nonlocal and fully local part, and find a lower and upper bound on the local content. Our lower bound reproduces the previous result for N=2[V. Scarani, Phys. Rev. A 77, 042112 (2008)] and decreases rapidly with N.

  3. Use of Local Anesthesia During Dental Rehabilitation With General Anesthesia: A Survey of Dentist Anesthesiologists

    Science.gov (United States)

    Townsend, Janice A.; Hagan, Joseph L.; Smiley, Megann

    2014-01-01

    The purpose of this study was to document current practices of dentist anesthesiologists who are members of the American Society of Dentist Anesthesiologists regarding the supplemental use of local anesthesia for children undergoing dental rehabilitation under general anesthesia. A survey was administered via e-mail to the membership of the American Society of Dentist Anesthesiologists to document the use of local anesthetic during dental rehabilitations under general anesthesia and the rationale for its use. Seventy-seven (42.1%) of the 183 members responded to this survey. The majority of dentist anesthesiologists prefer use of local anesthetic during general anesthesia for dental rehabilitation almost always or sometimes (90%, 63/70) and 40% (28/70) prefer its use with rare exception. For dentist anesthesiologists who prefer the administration of local anesthesia almost always, they listed the following factors as very important: “stabilization of vital signs/decreased depth of general anesthesia” (92.9%, 26/28) and “improved patient recovery” (82.1%, 23/28). There was a significant association between the type of practice and who determines whether or not local anesthesia is administered during cases. The majority of respondents favor the use of local anesthesia during dental rehabilitation under general anesthesia. PMID:24697820

  4. Topological Phase Transitions in Zinc-Blende Semimetals Driven Exclusively by Electronic Temperature

    Science.gov (United States)

    Trushin, Egor; Görling, Andreas

    2018-04-01

    We show that electronic phase transitions in zinc-blende semimetals with quadratic band touching (QBT) at the center of the Brillouin zone, like GaBi, InBi, or HgTe, can occur exclusively due to a change of the electronic temperature without the need to involve structural transformations or electron-phonon coupling. The commonly used Kohn-Sham density-functional methods based on local and semilocal density functionals employing the local density approximation (LDA) or generalized gradient approximations (GGAs), however, are not capable of describing such phenomena because they lack an intrinsic temperature dependence and account for temperature only via the occupation of bands, which essentially leads only to a shift of the Fermi level without changing the shape or topology of bands. Kohn-Sham methods using the exact temperature-dependent exchange potential, not to be confused with the Hartree-Fock exchange potential, on the other hand, describe such phase transitions. A simple modeling of correlation effects can be achieved by screening of the exchange. In the considered zinc-blende compounds the QBT is unstable at low temperatures and a transition to electronic states without QBT takes place. In the case of HgTe and GaBi Weyl points of type I and type II, respectively, emerge during the transitions. This demonstrates that Kohn-Sham methods can describe such topological phase transitions provided they are based on functionals more accurate than those within the LDA or GGA. Moreover, the electronic temperature is identified as a handle to tune topological materials.

  5. Semiquantitative analysis of interictal glucose metabolism between generalized epilepsy and localization related epilepsy

    International Nuclear Information System (INIS)

    Hikima, Akio; Mochizuki, Hiroyuki; Oriuchi, Noboru; Endo, Keigo; Morikawa, Akihiro

    2004-01-01

    Positron emission tomography (PET) with [ 18 F]fluoro-D-deoxyglucose (FDG) has been used to detect seizure foci and evaluate surgical resection with localization related epilepsies. However, few investigations have focused on generalized epilepsy in children. To reveal the pathophysiology of generalized epilepsy, we studied 11 patients with generalized epilepsy except West syndrome, and 11 patients with localization related epilepsy without organic disease. The FDG PET was performed by simultaneous emission and transmission scanning. We placed regions of interest (ROI) on bilateral frontal lobe, parietal lobe, occipital lobe, temporal lobe, basal ganglia, thalamus and cerebellum. Standardized uptake value (SUV) was measured and normalized to SUV of ipsilateral cerebellum. Then, we compared the data of generalized epilepsy to those of localization related epilepsy. FDG PET revealed significant interictal glucose hypometabolism in bilateral basal ganglia in generalized epilepsy compared to that in localization related epilepsy (right side: p=0.0095, left side: p=0.0256, Mann-Whitney test). No other region showed any significant difference (p>0.05) between the two groups. These findings indicate that the basal ganglia is involved in the outbreak of generalized seizures or is affected secondarily by the epileptogenicity itself. (author)

  6. Allergy to local and general anesthetics and to other drugs during surgical procedures

    OpenAIRE

    Ortega, María Claudia; Hospital Universitario San Ignacio; López, Santiago; Hospital Infantil Los Ángeles; Morato, Fabio F.; Hospital de Clínicas, São Paulo, Brasil; Kase Tanno, Luciana; Hospital de Clínicas, São Paulo, Brasil; Ensina, Luis Felipe C.; Hospital de Clínicas, São Paulo, Brasil

    2010-01-01

    Shock and hypersensitivity reactions to local and general anesthetics and to other drugs used during surgical procedures continue being a challenge in clinical practice. Allergic hypersensitivity can vary in presentation and intensity and might manifest itself from mild cutaneous symptoms to death. Las reacciones de choque e hipersensibilidad a los anestésicos locales y generales y a otros medicamentos utilizados durante los procedimientos quirúrgicos, continúan siendo un reto en la prácti...

  7. A Rule-Based Local Search Algorithm for General Shift Design Problems in Airport Ground Handling

    DEFF Research Database (Denmark)

    Clausen, Tommy

    We consider a generalized version of the shift design problem where shifts are created to cover a multiskilled demand and fit the parameters of the workforce. We present a collection of constraints and objectives for the generalized shift design problem. A local search solution framework with mul......We consider a generalized version of the shift design problem where shifts are created to cover a multiskilled demand and fit the parameters of the workforce. We present a collection of constraints and objectives for the generalized shift design problem. A local search solution framework...... with multiple neighborhoods and a loosely coupled rule engine based on simulated annealing is presented. Computational experiments on real-life data from various airport ground handling organization show the performance and flexibility of the proposed algorithm....

  8. Self-Intersection Local Times of Generalized Mixed Fractional Brownian Motion as White Noise Distributions

    International Nuclear Information System (INIS)

    Suryawan, Herry P.; Gunarso, Boby

    2017-01-01

    The generalized mixed fractional Brownian motion is defined by taking linear combinations of a finite number of independent fractional Brownian motions with different Hurst parameters. It is a Gaussian process with stationary increments, posseses self-similarity property, and, in general, is neither a Markov process nor a martingale. In this paper we study the generalized mixed fractional Brownian motion within white noise analysis framework. As a main result, we prove that for any spatial dimension and for arbitrary Hurst parameter the self-intersection local times of the generalized mixed fractional Brownian motions, after a suitable renormalization, are well-defined as Hida white noise distributions. The chaos expansions of the self-intersection local times in the terms of Wick powers of white noises are also presented. (paper)

  9. Los Bienes Destinados al Uso General: Tratamiento Contable en Diferentes Administraciones Locales Europeas

    Directory of Open Access Journals (Sweden)

    María Teresa Balaguer Coll

    2001-06-01

    Full Text Available Como respuesta a la necesidad de una mayor información para la gestión, los sistemas contables públicos han sido sometidos a un proceso general de reforma, especialmente en la administración local. Estas reformas afectan, entre otros, al tratamiento contable de los activos fijos. Dada la especial naturaleza que poseen algunos de estos activos, como es el caso de los bienes destinados a uso general, este artículo tiene por objeto analizar la problemática contable que tales bienes originan, mostrando diferentes posturas académicas y las prácticas contables de las entidades locales en diferentes países europeos. En general, se aprecia una clara tendencia a la presentación de mayor información sobre el activo fijo en los estados financieros, siendo el criterio de valoración más utilizado el coste histórico. Palabras clave: bienes de uso general, contabilidad pública, entidades locales europeas. ABSTRACT In response to the need for better management information, pubic sector accounting systems have been subjected to a general reform process, especially in local government. These reforms cover, among other things, accounting for capital assets. Given the special nature of some of these assets, such as community assets, this article aims to analyse the problematic roots of accounting, examining different academic positions as well as the accounting rules and practices of local authorities in different European countries. In general, there appears to be a clear tendency to present more information on capital assets in financial statements, with historic cost being the most utilised valuation criteria.

  10. Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.

    Science.gov (United States)

    Chen, Zehua; Zhang, Du; Jin, Ye; Yang, Yang; Su, Neil Qiang; Yang, Weitao

    2017-09-21

    To describe static correlation, we develop a new approach to density functional theory (DFT), which uses a generalized auxiliary system that is of a different symmetry, such as particle number or spin, from that of the physical system. The total energy of the physical system consists of two parts: the energy of the auxiliary system, which is determined with a chosen density functional approximation (DFA), and the excitation energy from an approximate linear response theory that restores the symmetry to that of the physical system, thus rigorously leading to a multideterminant description of the physical system. The electron density of the physical system is different from that of the auxiliary system and is uniquely determined from the functional derivative of the total energy with respect to the external potential. Our energy functional is thus an implicit functional of the physical system density, but an explicit functional of the auxiliary system density. We show that the total energy minimum and stationary states, describing the ground and excited states of the physical system, can be obtained by a self-consistent optimization with respect to the explicit variable, the generalized Kohn-Sham noninteracting density matrix. We have developed the generalized optimized effective potential method for the self-consistent optimization. Among options of the auxiliary system and the associated linear response theory, reformulated versions of the particle-particle random phase approximation (pp-RPA) and the spin-flip time-dependent density functional theory (SF-TDDFT) are selected for illustration of principle. Numerical results show that our multireference DFT successfully describes static correlation in bond dissociation and double bond rotation.

  11. Strategic trade between two regions with partial local consumer protection - General setup and nash equilibria

    Science.gov (United States)

    Iordanov, Iordan V.; Vassilev, Andrey A.

    2017-12-01

    We construct a model of the trade relations between two regions for the case when the trading entities (consumers) compete for a scarce good and there is an element of strategic interdependence in the trading process. Additionally, local consumers enjoy partial protection in the form of guaranteed access to a part of the locally-supplied quantity of the good. The model is formulated for the general asymmetric case, where the two regions differ in terms of parameters such as income, size of the local market supply, degree of protection and transportation costs. For this general model we establish the existence of Nash equilibria and obtain their form as a function of the model parameters, producing a typology of the equilibria. This is a required step in order to rigorously study various types of price dynamics for the model.

  12. [A totally implantable venous access device. Implantation in general or local anaesthesia? A retrospective cost analysis].

    Science.gov (United States)

    Schuld, J; Richter, S; Moussavian, M R; Kollmar, O; Schilling, M K

    2009-08-01

    Implantation of venous access port systems can be performed in local or general anesthesia. In spite of the increasing rate of interventionally implanted systems, the surgical cut-down represents a safe alternative. Thus, the question arises whether--in context to the increasing health-economic pressure--open implantation in general anesthesia is still a feasible alternative to implantation in local anesthesia regarding OR efficiency and costs. In a retrospective analysis, 993 patients receiving a totally implantable venous access device between 2001 and 2007 were evaluated regarding OR utilization, turnover times, intraoperative data and costs. Implantations in local (LA) and general anesthesia (GA) were compared. GA was performed in 762 cases (76.6 %), LA was performed in 231 patients (23.3 %). Mean operation time was similar in both groups (LA 47.27 +/- 1.40 min vs. GA 45.41 +/- 0.75 min, p = 0.244). Patients receiving local anesthesia had a significantly shorter stay in the OR unit (LA 95.9 +/- 1.78 min vs. GA 105.92 +/- 0.92 min; p cut (LA 39.57 +/- 0.69 min vs. GA 50.46 +/- 0.52 min; p material costs were significantly lower in the LA group compared with the GA group (LA: 400.72 +/- 8.25 euro vs. GA: 482.86 +/- 6.23 euro; p systems in local anesthesia is superior in comparison to the implantation under general anesthesia regarding procedural times in the OR unit and costs. With the same operation duration, but less personnel and material expenditure, implantation in local anesthesia offers a potential economic advantage by permitting faster changing times. Implantation in GA only should be performed at a special request by the patient or in difficult venous conditions. Georg Thieme Verlag Stuttgart.New York.

  13. Local thermodynamics and the generalized Gibbs-Duhem equation in systems with long-range interactions.

    Science.gov (United States)

    Latella, Ivan; Pérez-Madrid, Agustín

    2013-10-01

    The local thermodynamics of a system with long-range interactions in d dimensions is studied using the mean-field approximation. Long-range interactions are introduced through pair interaction potentials that decay as a power law in the interparticle distance. We compute the local entropy, Helmholtz free energy, and grand potential per particle in the microcanonical, canonical, and grand canonical ensembles, respectively. From the local entropy per particle we obtain the local equation of state of the system by using the condition of local thermodynamic equilibrium. This local equation of state has the form of the ideal gas equation of state, but with the density depending on the potential characterizing long-range interactions. By volume integration of the relation between the different thermodynamic potentials at the local level, we find the corresponding equation satisfied by the potentials at the global level. It is shown that the potential energy enters as a thermodynamic variable that modifies the global thermodynamic potentials. As a result, we find a generalized Gibbs-Duhem equation that relates the potential energy to the temperature, pressure, and chemical potential. For the marginal case where the power of the decaying interaction potential is equal to the dimension of the space, the usual Gibbs-Duhem equation is recovered. As examples of the application of this equation, we consider spatially uniform interaction potentials and the self-gravitating gas. We also point out a close relationship with the thermodynamics of small systems.

  14. The generalized gradient approximation in solids and molecules

    International Nuclear Information System (INIS)

    Haas, P.

    2010-01-01

    Today, most methods are based on theoretical calculations of the electronic structure of molecules, surfaces and solids on density functional theory (DFT) and the resulting Kohn-Sham equations. Unfortunately, the exact analytical expression for the exchange-correlation functional is not known and has to be approximated. The reliability of such a Kohn-Sham calculation depends i) from the numerical accuracy and ii) from the used approximation for the exchange-correlation energy. To solve the Kohn-Sham equations, the WIEN2k code, which is one of the most accurate methods for solid-state calculations, is used. The search for better approximations for the exchange-correlation energy is an intense field of research in chemistry and physics. The main objectives of the dissertation is the development, implementation and testing of advanced exchange-correlation functionals and the analysis of existing functionals. The focus of this work are GGA - functionals. Such GGA functionals are still the most widely used functionals, in particular because they are easy to implement and require little computational effort. Several recent studies have shown that an improvement of the GGA should be possible. A detailed analysis of the results will allow us to understand why a particular GGA approximation for a class of elements (compounds) works better than for another. (Kancsar) [de

  15. Post-Newtonian parameter γ in generalized non-local gravity

    Science.gov (United States)

    Zhang, Xue; Wu, YaBo; Yang, WeiQiang; Zhang, ChengYuan; Chen, BoHai; Zhang, Nan

    2017-10-01

    We investigate the post-Newtonian parameter γ and derive its formalism in generalized non-local (GNL) gravity, which is the modified theory of general relativity (GR) obtained by adding a term m 2 n-2 R☐-n R to the Einstein-Hilbert action. Concretely, based on parametrizing the generalized non-local action in which gravity is described by a series of dynamical scalar fields ϕ i in addition to the metric tensor g μν, the post-Newtonian limit is computed, and the effective gravitational constant as well as the post-Newtonian parameters are directly obtained from the generalized non-local gravity. Moreover, by discussing the values of the parametrized post-Newtonian parameters γ, we can compare our expressions and results with those in Hohmann and Järv et al. (2016), as well as current observational constraints on the values of γ in Will (2006). Hence, we draw restrictions on the nonminimal coupling terms F̅ around their background values.

  16. Should the General Practitioner Consider Mesotherapy (Intradermal Therapy) to Manage Localized Pain?

    Science.gov (United States)

    Mammucari, Massimo; Maggiori, Enrica; Lazzari, Marzia; Natoli, Silvia

    2016-06-01

    Wide variations in the types of pain and response to analgesic pharmacotherapy mean that a variety of treatment strategies are needed. One approach is mesotherapy (intradermal therapy). This consists of microinjections into the skin and is ideally suited to the management of localized pain. Advantages include increasing the duration of drug activity, reduced risk of adverse events and interactions, and possible synergy with other therapies. Mesotherapy provides general practitioners with another tool for the treatment of local pain. However, it is important to provide patients with full details of the pros and cons of this approach and obtain informed patient consent.

  17. Cosmological term in general relativity theory and localization of de Sitter and Einstein groups

    International Nuclear Information System (INIS)

    Tunyak, V.N.

    1984-01-01

    The theory of gauge gravitational field with the de Sitter group localization is formulated. proceeding from the de Sitter Universe tetrad components the relationship between Riemann metrics and de Sitter gauge field is established. It is shown that General relativity theory (GRT) with a cosmological term is the simplest variant of the de Sitter gauge gravitation theory passing in the limit of infinite curvature radius of the de Sitter Universe into the Poincare - invariant GRT without cosmological term. Similarly the theory of gauge gravitational field at localization of the dynamical group of the Einstein homogeneous static Universe (Einstein group RxSO(4)) is formulated

  18. Computer local construction of a general solution for the Chew-Low equations

    International Nuclear Information System (INIS)

    Gerdt, V.P.

    1980-01-01

    General solution of the dynamic form of the Chew-Low equations in the vicinity of the restpoint is considered. A method for calculating coefficients of series being members of such solution is suggested. The results of calculations, coefficients of power series and expansions carried out by means of the SCHOONSCHIP and SYMBAL systems are given. It is noted that the suggested procedure of the Chew-Low equation solutions basing on using an electronic computer as an instrument for analytical calculations permits to obtain detail information on the local structure of general solution

  19. The Anderson localization problem, the Fermi-Pasta-Ulam paradox and the generalized diffusion approach

    International Nuclear Information System (INIS)

    Kuzovkov, V N

    2011-01-01

    The goal of this paper is twofold. First, based on the interpretation of a quantum tight-binding model in terms of a classical Hamiltonian map, we consider the Anderson localization (AL) problem as the Fermi-Pasta-Ulam (FPU) effect in a modified dynamical system containing both stable and unstable (inverted) modes. Delocalized states in the AL are analogous to the stable quasi-periodic motion in FPU, whereas localized states are analogous to thermalization, respectively. The second aim is to use the classical Hamilton map for a simplified derivation of exact equations for the localization operator H(z). The latter was presented earlier (Kuzovkov et al 2002 J. Phys.: Condens. Matter 14 13777) treating the AL as a generalized diffusion in a dynamical system. We demonstrate that counter-intuitive results of our studies of the AL are similar to the FPU counter-intuitivity.

  20. The Anderson localization problem, the Fermi-Pasta-Ulam paradox and the generalized diffusion approach

    Science.gov (United States)

    Kuzovkov, V. N.

    2011-12-01

    The goal of this paper is twofold. First, based on the interpretation of a quantum tight-binding model in terms of a classical Hamiltonian map, we consider the Anderson localization (AL) problem as the Fermi-Pasta-Ulam (FPU) effect in a modified dynamical system containing both stable and unstable (inverted) modes. Delocalized states in the AL are analogous to the stable quasi-periodic motion in FPU, whereas localized states are analogous to thermalization, respectively. The second aim is to use the classical Hamilton map for a simplified derivation of exact equations for the localization operator H(z). The latter was presented earlier (Kuzovkov et al 2002 J. Phys.: Condens. Matter 14 13777) treating the AL as a generalized diffusion in a dynamical system. We demonstrate that counter-intuitive results of our studies of the AL are similar to the FPU counter-intuitivity.

  1. Evolutional Properties of Localized Excitations for Generalized Broer-Kaup System in (2+1) Dimensions

    International Nuclear Information System (INIS)

    Zheng Chunlong; Ye Jianfeng; Xu Yuan

    2006-01-01

    Using a special Painleve-Baecklund transformation as well as the extended mapping approach and the linear superposition theorem, we obtain new families of variable separation solutions to the (2+1)-dimensional generalized Broer-Kaup (GBK) system. Based on the derived exact solution, we reveal some novel evolutional behaviors of localized excitations, i.e. fission and fusion phenomena in the (2+1)-dimensional GBK system.

  2. Should the General Practitioner Consider Mesotherapy (Intradermal Therapy) to Manage Localized Pain?

    OpenAIRE

    Mammucari, M; Maggiori, E; Lazzari, M; Natoli, S

    2016-01-01

    Wide variations in the types of pain and response to analgesic pharmacotherapy mean that a variety of treatment strategies are needed. One approach is mesotherapy (intradermal therapy). This consists of microinjections into the skin and is ideally suited to the management of localized pain. Advantages include increasing the duration of drug activity, reduced risk of adverse events and interactions, and possible synergy with other therapies. Mesotherapy provides general practitioners with anot...

  3. Assessment of Interior General and Local Lighting in Carpet Weaving Workshops in Bijar City

    OpenAIRE

    Rostam Golmohamadi; Homeira Alizadeh; Motamedzade Majid; Soltanian Alireza

    2014-01-01

    Background & Objectives : The comfort lighting in the workplace provides employees visual health which can improve safety, visual comfort and enhance performance and product quality. The present study was conducted to evaluate general and local lighting in carpet weaving workshops in Bijar city . Methods : In this descriptive analytical study, 101 carpet weaving workshops were randomly selected. The illuminance were measured based on the models and formulas presented in Illuminating Engin...

  4. Development of Generalized Correlation Equation for the Local Wall Shear Stress

    International Nuclear Information System (INIS)

    Jeon, Yu Mi; Park, Ju Hwan

    2010-06-01

    The pressure drop characteristics for a fuel channel are essential for the design and reliable operation of a nuclear reactor. Over several decades, analytical methods have been developed to predict the friction factor in the fuel bundle flows. In order to enhance the accuracy of prediction for the pressure drop in a rod bundle, the influences of a channel wall and the local shear stress distribution should be considered. Therefore, the correlation equation for a local wall shear stress distribution should be developed in order to secure an analytical solution for the friction factor of a rod bundle. For a side subchannel, which has the influence of the channel wall, the local wall shear stress distribution is dependent on the ratio of wall to diameter (W/D) as well as the ratio of pitch to diameter (P/D). In the case that W/D has the same value with P/D, the local shear stress distribution can be simply correlated with the function of angular position for each value of P/D. While in the case where W/D has a different value than P/D, the correlation equation should be developed for each case of P/D and W/D. Therefore, in the present study, the generalized correlation equation of the local wall shear stress distribution was developed for a side subchannel in the case where W/D has a different value than P/D. Consequently, the generalized correlation equation of a local wall shear stress distribution can be represented by the equivalent pitch to diameter ratio, P'/D for the case that P/D and W/D had a different value

  5. COMPARATIVE STUDY OF MODIFIED RADICAL MASTECTOMY PERFORMED UNDER LOCAL ANAESTHESIA WITH DEXMEDETOMIDINE INFUSION VS. GENERAL ANAESTHESIA

    Directory of Open Access Journals (Sweden)

    Ramesan Chayampurath

    2016-11-01

    Full Text Available BACKGROUND The incidence of breast cancer is on the rise in developing countries. Though, there have been significant advances in general anaesthesia, surgery in elderly and those with comorbid illness still have an attendant morbidity and mortality. After the introduction of local anaesthesia by Kolher in 1884 and in spite of steady refinement, local anaesthesia is still not being widely used in major general surgical procedures. MATERIALS AND METHODS The study was conducted in Government Medical College, Calicut, a tertiary care centre in Kerala. The outcome of Modified Radical Mastectomy performed under Local Anaesthesia (LA and dexmedetomidine infusion was compared to similar cases done under General Anaesthesia (GA. RESULTS Rapid recovery from sedation leading to early restoration of normal physical activity was observed in the LA group when compared to GA group. Early initiation of oral feeds was possible in the former group as Postoperative Nausea and Vomiting (PONV was significantly less. Effective postoperative pain relief and significant reduction in respiratory complications was observed in the LA group compared to GA group. CONCLUSION Modified Radical Mastectomy under LA and procedural sedation with dexmedetomidine was significantly better in selected cases when compared to similar cases done under GA with respect to early recovery pain relief and decreased incidence of respiratory complications.

  6. Monthly rifampicin, ofloxacin, and minocycline therapy for generalized and localized granuloma annulare

    Directory of Open Access Journals (Sweden)

    Shilpa Garg

    2015-01-01

    Full Text Available Background: The localized form of granuloma annulare is usually self-limiting, resolving within 2 years. Generalized granuloma annulare, on the other hand, runs a protracted course, with spontaneous resolution being rare. It is also characterized by a later age of onset, an increased incidence of diabetes mellitus, poor response to therapy, and an increased prevalence of HLA Bw35. Objective: To assess the efficacy of monthly pulsed rifampicin, ofloxacin, and minocycline (ROM therapy in the management of granuloma annulare. Methods : Six biopsy proven patients of granuloma annulare were included in the study, five of the generalized variety, and one localized. Three of these patients were resistant to standard modalities of treatment. All six patients were treated with pulses of once monthly ROM till complete resolution of all lesions. Results were analyzed in terms of complete resolution of lesions and side effects. Presence of comorbid conditions was noted. Result: All six patients were successfully treated with 4-8 pulses of monthly ROM. None of the patients reported any adverse effects. Limitations: Small sample size and the lack of a control group are limitations. Conclusion: Treatment with pulses of once monthly ROM caused complete resolution of lesions in both localized and generalized granuloma annulare, even in cases recalcitrant to conventional therapy. There were no side effects in any of the patients. Larger trials are needed to substantiate the efficacy of monthly ROM in granuloma annulare.

  7. Assessment of Interior General and Local Lighting in Carpet Weaving Workshops in Bijar City

    Directory of Open Access Journals (Sweden)

    Rostam Golmohamadi

    2014-10-01

    Full Text Available Background & Objectives : The comfort lighting in the workplace provides employees visual health which can improve safety, visual comfort and enhance performance and product quality. The present study was conducted to evaluate general and local lighting in carpet weaving workshops in Bijar city . Methods : In this descriptive analytical study, 101 carpet weaving workshops were randomly selected. The illuminance were measured based on the models and formulas presented in Illuminating Engineering Society (IES using luxmeter model Hagner EC1 in height 76 cm from the ground surface. The local illuminances were measured in horizontal and vertical weaving level. Data were analyzed by SPSS software (version 16. Results : Research findings revealed the average of total and artificial illuminance level were 484.5±458.9 and 80.0±49.9 Lx respectively. Mean total, natural and artificial illuminance 39.6, 57.4 and 100 percent were lower the recommended 300 Lx levels. The average of minimum of local illuminance was less than 500 Lx in all workshops. Conclusion : About 60% of workrooms had the acceptable general illuminance levels in middle day. However, due to the insufficient lighting sources in workshops, the artificial illuminance levels are unsuitable. Therefore, it is necessary to improve general illuminance levels by reform and repair artificial lighting systems or redesign them in carpet weaving workrooms.

  8. Development of generalized correlation equation for the local wall shear stress

    International Nuclear Information System (INIS)

    Jeon, Yu Mi; Bae, Jun Ho; Park, Joo Hwan

    2010-01-01

    The pressure drop characteristics for a fuel channel are essential for the design and reliable operation of a nuclear reactor. Over several decades, analytical methods have been developed to predict the friction factor in the fuel bundle flows. In order to enhance the accuracy of prediction for the pressure drop in a rod bundle, the influences of a channel wall and the local shear stress distribution should be considered. Hence, the correlation equation for a local shear stress distribution should be developed in order to secure an analytical solution for the friction factor of a rod bundle. For a side subchannel, which has the influence of the channel wall, the local shear stress distribution is dependent on the ratio of wall to diameter (W/D) as well as the ratio of pitch to diameter (P/D). In the case that W/D has the same value with P/D, the local shear stress distribution can be simply correlated with the function of angular position for each value of P/D. While, in the case that W/D has the different value with P/D, the correlation equation should be developed for each case of P/D and W/D. Hence, in the present study, the generalized correlation equation of a local shear stress distribution is developed for a side subchannel in the case that W/D has the different value with P/D

  9. Exact-exchange-based quasiparticle calculations

    International Nuclear Information System (INIS)

    Aulbur, Wilfried G.; Staedele, Martin; Goerling, Andreas

    2000-01-01

    One-particle wave functions and energies from Kohn-Sham calculations with the exact local Kohn-Sham exchange and the local density approximation (LDA) correlation potential [EXX(c)] are used as input for quasiparticle calculations in the GW approximation (GWA) for eight semiconductors. Quasiparticle corrections to EXX(c) band gaps are small when EXX(c) band gaps are close to experiment. In the case of diamond, quasiparticle calculations are essential to remedy a 0.7 eV underestimate of the experimental band gap within EXX(c). The accuracy of EXX(c)-based GWA calculations for the determination of band gaps is as good as the accuracy of LDA-based GWA calculations. For the lowest valence band width a qualitatively different behavior is observed for medium- and wide-gap materials. The valence band width of medium- (wide-) gap materials is reduced (increased) in EXX(c) compared to the LDA. Quasiparticle corrections lead to a further reduction (increase). As a consequence, EXX(c)-based quasiparticle calculations give valence band widths that are generally 1-2 eV smaller (larger) than experiment for medium- (wide-) gap materials. (c) 2000 The American Physical Society

  10. Thermodynamics as a Foundation for Density Functional Theory

    International Nuclear Information System (INIS)

    Argaman, Nathan

    2014-01-01

    Density Functional Theory (DFT) is the method of choice for an ever increasing number of electronic structure computations (recently reaching 30,000 publications per year). It was founded in the sixties on the basis of the Hohenberg-Kohn theorem and the Kohn-Sham equations, which were originally proved and derived for electronic ground states. Alternatively, one may use thermodynamics to derive DFT for finite-temperature ensembles, with the ground-state theory recovered in the zero temperature limit. Specifically, the transformation from chemical potential µ to electron number N as a free variable may be directly generalized to clarify how DFT uses the density distribution n(r), rather than the external potential v(r), to specify a particular inhomogeneous electronic system. Relating interacting and non-interacting systems with the same n(r) distribution, one recovers not only the Kohn-Sham formulation, but also the so-called adiabatic connection theorem, which gives an explicit expression for the exchange-correlation energy in terms of the 'exchangecorrelation hole.' This derivation has the advantage of being constructive, rather than being based on a reductio ad absurdum argument. It thus serves as an excellent basis for a discussion of the approximations which are inevitably introduced, including the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA)

  11. Weyl consistency conditions and a local renormalisation group equation for general renormalisable field theories

    International Nuclear Information System (INIS)

    Osborn, H.

    1991-01-01

    A local renormalisation group equation which realises infinitesimal Weyl rescalings of the metric and which is an extension of the usual Callan-Symanzik equation is described. In order to ensure that any local composite operators, with dimensions so that on addition to the basic lagrangian they preserve renormalisability, are well defined for arbitrarily many insertions into correlation functions the couplings are assumed to depend on χ. Local operators are then defined by functional differentiation with respect to the couplings just as the energy-momentum tensor is given by functional differentiation with respect to the metric. The local renormalisation group equation contains terms depending on derivatives of the couplings as well as the curvature tensor formed from the metric, constrained by power counting. Various consistency relations arising from the commutativity of Weyl transformations are derived, extending previous one-loop results for the trace anomaly to all orders. In two dimensions the relations give an alternative derivation of the c-theorem and similar extensions are obtained in four dimensions. The equations are applied in detail to general renormalisable σ-models in two dimensions. The Curci-Paffuti relation is derived without any commitment to a particular regularisation scheme and further equations used to construct an action for the vanishing of the β-functions are also obtained. The discussion is also extended to σ-models with a boundary, as appropriate for open strings, and relations for the additional β-functions present in such models are obtained. (orig.)

  12. On locality of Generalized Reed-Muller codes over the broadcast erasure channel

    KAUST Repository

    Alloum, Amira

    2016-07-28

    One to Many communications are expected to be among the killer applications for the currently discussed 5G standard. The usage of coding mechanisms is impacting broadcasting standard quality, as coding is involved at several levels of the stack, and more specifically at the application layer where Rateless, LDPC, Reed Slomon codes and network coding schemes have been extensively studied, optimized and standardized in the past. Beyond reusing, extending or adapting existing application layer packet coding mechanisms based on previous schemes and designed for the foregoing LTE or other broadcasting standards; our purpose is to investigate the use of Generalized Reed Muller codes and the value of their locality property in their progressive decoding for Broadcast/Multicast communication schemes with real time video delivery. Our results are meant to bring insight into the use of locally decodable codes in Broadcasting. © 2016 IEEE.

  13. On the treatment of nonlinear local feedbacks within advanced nodal generalized perturbation theory

    International Nuclear Information System (INIS)

    Maldonado, G.I.; Turinsky, P.J.; Kropaczek, D.J.

    1993-01-01

    Recent efforts to upgrade the underlying neutronics formulations within the in-core nuclear fuel management optimization code FORMOSA (Ref. 1) have produced two important developments; first, a computationally efficient and second-order-accurate advanced nodal generalized perturbation theory (GPT) model [derived from the nonlinear iterative nodal expansion method (NEM)] for evaluating core attributes (i.e., k eff and power distribution versus cycle burnup), and second, an equally efficient and accurate treatment of local thermal-hydraulic and fission product feedbacks embedded within NEM GPT. The latter development is the focus of this paper

  14. The General Evolving Model for Energy Supply-Demand Network with Local-World

    Science.gov (United States)

    Sun, Mei; Han, Dun; Li, Dandan; Fang, Cuicui

    2013-10-01

    In this paper, two general bipartite network evolving models for energy supply-demand network with local-world are proposed. The node weight distribution, the "shifting coefficient" and the scaling exponent of two different kinds of nodes are presented by the mean-field theory. The numerical results of the node weight distribution and the edge weight distribution are also investigated. The production's shifted power law (SPL) distribution of coal enterprises and the installed capacity's distribution of power plants in the US are obtained from the empirical analysis. Numerical simulations and empirical results are given to verify the theoretical results.

  15. Randomised controlled trial of local corticosteroid injections for de Quervain's tenosynovitis in general practice

    Directory of Open Access Journals (Sweden)

    Groenier Klaas H

    2009-10-01

    Full Text Available Abstract Background De Quervain's tenosynovitis is a stenosing tenosynovitis of the first dorsal compartment of the wrist and leads to wrist pain and to impaired function of the wrist and hand. It can be treated by splinting, local corticosteroid injection and operation. In this study effectiveness of local corticosteroid injections for de Quervain's tenosynovitis provided by general practitioners was assessed. Methods Participants with de Quervain's tenosynovitis were recruited by general practitioners. Short-term outcomes (one week after injections were assessed in a randomised, placebo-controlled trial. Long-term effectiveness was evaluated in an open prospective cohort-study of steroid responders during a follow-up period of 12 months. Participants were randomised to one or two local injections of 1 ml of triamcinolonacetonide (TCA or 1 ml of NaCl 0.9% (placebo. Non-responders to NaCl were treated with additional TCA injections. Main outcomes were immediate treatment response, severity of pain, improvement as perceived by participant and functional disability using sub items hand and finger function of the Dutch Arthritis Impact Measurement Scale (Dutch AIMS-2-HFF. Results 11 general practitioners included 21 wrists in 21 patients. The TCA-group had better results for short-term outcomes treatment response (78% vs. 25%; p = 0.015, perceived improvement (78% vs. 33%; p = 0.047 and severity of pain (4.27 vs. 1.33; p = 0.031 but not for the Dutch-AIMS-HFF (2.71 vs. 1.92; p = 0.112. Absolute risk reduction for the main outcome short-term treatment response was 0.55 (95% CI: 0.34, 0.76 with a number needed to treat of 2 (95% CI: 1, 3. In the cohort of steroid responders (n = 12 the beneficial effects of steroid injections were sustained during the follow-up of 12 months regarding severity of pain (p = 0.67 and scores of Dutch AIMS-2-HFF (p = 0.36, but not for patient perceived improvement (p = 0.02. No adverse events were observed during the 12

  16. The theory of magnetohydrodynamic wave generation by localized sources. I - General asymptotic theory

    Science.gov (United States)

    Collins, William

    1989-01-01

    The magnetohydrodynamic wave emission from several localized, periodic, kinematically specified fluid velocity fields are calculated using Lighthill's method for finding the far-field wave forms. The waves propagate through an isothermal and uniform plasma with a constant B field. General properties of the energy flux are illustrated with models of pulsating flux tubes and convective rolls. Interference theory from geometrical optics is used to find the direction of minimum fast-wave emission from multipole sources and slow-wave emission from discontinuous sources. The distribution of total flux in fast and slow waves varies with the ratios of the source dimensions l to the acoustic and Alfven wavelengths.

  17. Mott-Hubbard transition and Anderson localization: A generalized dynamical mean-field theory approach

    International Nuclear Information System (INIS)

    Kuchinskii, E. Z.; Nekrasov, I. A.; Sadovskii, M. V.

    2008-01-01

    The DOS, the dynamic (optical) conductivity, and the phase diagram of a strongly correlated and strongly disordered paramagnetic Anderson-Hubbard model are analyzed within the generalized dynamical mean field theory (DMFT + Σ approximation). Strong correlations are taken into account by the DMFT, and disorder is taken into account via an appropriate generalization of the self-consistent theory of localization. The DMFT effective single-impurity problem is solved by a numerical renormalization group (NRG); we consider the three-dimensional system with a semielliptic DOS. The correlated metal, Mott insulator, and correlated Anderson insulator phases are identified via the evolution of the DOS and dynamic conductivity, demonstrating both the Mott-Hubbard and Anderson metal-insulator transition and allowing the construction of the complete zero-temperature phase diagram of the Anderson-Hubbard model. Rather unusual is the possibility of a disorder-induced Mott insulator-to-metal transition

  18. Calculation of generalized Lorenz-Mie theory based on the localized beam models

    International Nuclear Information System (INIS)

    Jia, Xiaowei; Shen, Jianqi; Yu, Haitao

    2017-01-01

    It has been proved that localized approximation (LA) is the most efficient way to evaluate the beam shape coefficients (BSCs) in generalized Lorenz-Mie theory (GLMT). The numerical calculation of relevant physical quantities is a challenge for its practical applications due to the limit of computer resources. The study presents an improved algorithm of the GLMT calculation based on the localized beam models. The BSCs and the angular functions are calculated by multiplying them with pre-factors so as to keep their values in a reasonable range. The algorithm is primarily developed for the original localized approximation (OLA) and is further extended to the modified localized approximation (MLA). Numerical results show that the algorithm is efficient, reliable and robust. - Highlights: • In this work, we introduce the proper pre-factors to the Bessel functions, BSCs and the angular functions. With this improvement, all the quantities involved in the numerical calculation are scaled into a reasonable range of values so that the algorithm can be used for computing the physical quantities of the GLMT. • The algorithm is not only an improvement in numerical technique, it also implies that the set of basic functions involved in the electromagnetic scattering (and sonic scattering) can be reasonably chosen. • The algorithms of the GLMT computations introduced in previous references suggested that the order of the n and m sums is interchanged. In this work, the sum of azimuth modes is performed for each partial wave. This offers the possibility to speed up the computation, since the sum of partial waves can be optimized according to the illumination conditions and the sum of azimuth modes can be truncated by selecting a criterion discussed in . • Numerical results show that the algorithm is efficient, reliable and robust, even in very exotic cases. The algorithm presented in this paper is based on the original localized approximation and it can also be used for the

  19. GenLocDip: A Generalized Program to Calculate and Visualize Local Electric Dipole Moments.

    Science.gov (United States)

    Groß, Lynn; Herrmann, Carmen

    2016-09-30

    Local dipole moments (i.e., dipole moments of atomic or molecular subsystems) are essential for understanding various phenomena in nanoscience, such as solvent effects on the conductance of single molecules in break junctions or the interaction between the tip and the adsorbate in atomic force microscopy. We introduce GenLocDip, a program for calculating and visualizing local dipole moments of molecular subsystems. GenLocDip currently uses the Atoms-In-Molecules (AIM) partitioning scheme and is interfaced to various AIM programs. This enables postprocessing of a variety of electronic structure output formats including cube and wavefunction files, and, in general, output from any other code capable of writing the electron density on a three-dimensional grid. It uses a modified version of Bader's and Laidig's approach for achieving origin-independence of local dipoles by referring to internal reference points which can (but do not need to be) bond critical points (BCPs). Furthermore, the code allows the export of critical points and local dipole moments into a POVray readable input format. It is particularly designed for fragments of large systems, for which no BCPs have been calculated for computational efficiency reasons, because large interfragment distances prevent their identification, or because a local partitioning scheme different from AIM was used. The program requires only minimal user input and is written in the Fortran90 programming language. To demonstrate the capabilities of the program, examples are given for covalently and non-covalently bound systems, in particular molecular adsorbates. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  20. HEMOGLOBIN AND HEMATOCRITE CHANGES DURING UNCOMPLICATED ANESTHESIA: GENERAL ANESTHESIA AND LOCAL ANESTHESIA

    Directory of Open Access Journals (Sweden)

    KH NAGHIBI

    2002-12-01

    Full Text Available Introduction. Despite of vital role of blood and it"s components as an only curable treatment, it"s transfusion is accompanied by many complications. In the other way, the most important adverse effects of anemia is decrease in oxygen supply to the tissues. Therefore, it is essential to determine those patients need to blood transfusion and exact hemoglobine and hematocrite level which transfusion become necessary. Recent studies show that during general anesthesia due to vasodilation in the level of microcirculation and passage of many red blood cells from microcirculation there is a decreasing in hemoglobine level measured in peripheral veins which named plasma skimming. So, during sampling of hemoglobine and hematocrite from peripheral veins, there is a pseudodecrease in Hb and HCT levels. In this study we want to determine this decrease in Hb and HeT. Methods. Study was done in 182 patients with ASA 1 and 2 undergoing general or local anesthesia for cataract surgery. Duration of nill per os (NPO, preoperotive and intraoperative intravenous fluid administration were simillar in two groups. A sample of blood for preoperative evaluation and another one immediately after operation achevied and compared with each other. Results. There was not significant differences between mean Hb and HCT in two groups preoperotive. But postoperative, there was a significant differences between mean Hb and HCT in general anesthesia vs local anesthesia (P < 0.01. This decrease in Hb and HCT was orderly 0.91 ± 1.14 gr/dl for Hb and 2.862±3.6 percent for Hct. Discussion. In determining of Hb and HCT immediately after general anesthesia, there is some pseudo decrease due to plasma skimming that must be appreciated.

  1. Iterative optimized effective potential and exact exchange calculations at finite temperature

    International Nuclear Information System (INIS)

    Mattsson, Ann Elisabet; Modine, Normand Arthur; Muller, Richard Partain; Desjarlais, Michael Paul; Lippert, Ross A.; Sears, Mark P.; Wright, Alan Francis

    2006-01-01

    We report the implementation of an iterative scheme for calculating the Optimized Effective Potential (OEP). Given an energy functional that depends explicitly on the Kohn-Sham wave functions, and therefore, implicitly on the local effective potential appearing in the Kohn-Sham equations, a gradient-based minimization is used to find the potential that minimizes the energy. Previous work has shown how to find the gradient of such an energy with respect to the effective potential in the zero-temperature limit. We discuss a density-matrix-based derivation of the gradient that generalizes the previous results to the finite temperature regime, and we describe important optimizations used in our implementation. We have applied our OEP approach to the Hartree-Fock energy expression to perform Exact Exchange (EXX) calculations. We report our EXX results for common semiconductors and ordered phases of hydrogen at zero and finite electronic temperatures. We also discuss issues involved in the implementation of forces within the OEP/EXX approach.

  2. Anxiety and dysthymia: local prevalence estimates based on drug prescriptions by general practitioners in Turin (Italy).

    Science.gov (United States)

    Mamo, C; Farina, E; Cicio, R; Fanì, M

    2014-01-01

    The aim of the study was to obtain local estimates of the prevalence of anxiety and dysthymic disorders among attendees of primary care at local level, useful to pursue a better management of the health care services. The study was conducted in the Health District no. 2 of Turin (industrial town in northwest Italy). The criteria for identification of cases were based on the drugs prescriptions made by general practitioners (GPs), selected in order to assure high specificity. The study involved 86 physicians (with 87,885 attendees). As expected, the crude and standardized prevalences were higher in women (anxiety: 2.9% vs 1.3% in men; dysthymia: 3.8% vs 1.7% in men), with a peak in women aged over 75 yrs (anxiety: 4.8%; dysthymia: 6.2%). In comparison to male GPs, female GPs had an higher prevalence of patients with anxious disorders, whereas the prevalences of dysthymia were similar. Despite the discussed limitations, the used methodology allows to obtain sufficiently reliable estimates of prevalence of common mental disorders at local level, providing informations useful for organizing the primary care in the Health district.

  3. Orbital Tumors Excision without Bony Marginotomy under Local and General Anesthesia

    Directory of Open Access Journals (Sweden)

    Robert A. Goldberg

    2014-01-01

    Full Text Available To present our experience of removing middle to deep orbital tumors using a combination of minimally invasive soft tissue approaches, sometimes under local anesthesia. Methods. In this retrospective case series, 30 patients (13 males and 17 females underwent tumor removal through eyelid crease (17 eyes, conjunctival (nine eyes, lateral canthal (two eyes, and transcaruncular (two eyes approaches. All tumors were located in the posterior half of the orbit. Six cases were removed under monitored anesthesia care with local block, and 24 were under general anesthesia. Results. The median (range age and follow-up duration were 48.5 (31–87 years old and 24.5 (4–375 weeks, respectively. Visual acuity and ocular motility showed improvement or no significant change in all but one patient at the latest followup. Confirmed pathologies revealed cavernous hemangioma (15 cases, pleomorphic adenoma (5 cases, solitary fibrous tumor (4 cases, neurofibroma (2 cases, schwannoma (2 cases, and orbital varix (1 case. None of the patients experienced recurrence. Conclusions. Creating a bony marginotomy increases intraoperative exposure of the deep orbit but adds substantial time and morbidity. Benign orbital tumors can often be removed safely through small soft-tissue incisions, without bone removal and under local anesthesia.

  4. 34 CFR 222.40 - How does a local educational agency select a local contribution rate based on generally...

    Science.gov (United States)

    2010-07-01

    ..., DEPARTMENT OF EDUCATION IMPACT AID PROGRAMS Payments for Federally Connected Children Under Section 8003(b..., size, location, or a combination of these factors, (that is, in the case of the significantly impacted... 34 Education 1 2010-07-01 2010-07-01 false How does a local educational agency select a local...

  5. Quantitative generalized ratiometric fluorescence spectroscopy for turbid media based on probe encapsulated by biologically localized embedding

    International Nuclear Information System (INIS)

    Yan, Xiu-Fang; Chen, Zeng-Ping; Cui, Yin-Yin; Hu, Yuan-Liang; Yu, Ru-Qin

    2016-01-01

    PEBBLE (probe encapsulated by biologically localized embedding) nanosensor encapsulating an intensity-based fluorescence indicator and an inert reference fluorescence dye inside the pores of stable matrix can be used as a generalized wavelength-ratiometric probe. However, the lack of an efficient quantitative model render the choices of inert reference dyes and intensity-based fluorescence indicators used in PEBBLEs based generalized wavelength-ratiometric probes rather limited. In this contribution, an extended quantitative fluorescence model was derived specifically for generalized wavelength-ratiometric probes based on PEBBLE technique (QFM GRP ) with a view to simplify the design of PEBBLEs and hence further extend their application potentials. The effectiveness of QFM GRP has been tested on the quantitative determination of free Ca 2+ in both simulated and real turbid media using a Ca 2+ sensitive PEBBLE nanosensor encapsulating Rhod-2 and eosin B inside the micropores of stable polyacrylamide matrix. Experimental results demonstrated that QFM GRP could realize precise and accurate quantification of free Ca 2+ in turbid samples, even though there is serious overlapping between the fluorescence excitation peaks of eosin B and Ca 2+ bound Rhod-2. The average relative predictive error value of QFM GRP for the test simulated turbid samples was 5.9%, about 2–4 times lower than the corresponding values of partial least squares calibration model and the empirical ratiometric model based on the ratio of fluorescence intensities at the excitation peaks of Ca 2+ bound Rhod-2 and eosin B. The recovery rates of QFM GRP for the real and spiked turbid samples varied from 93.1% to 101%, comparable to the corresponding results of atomic absorption spectrometry. - Highlights: • An advanced model was derived for generalized wavelength-ratiometric PEBBLEs. • The model can simplify the design of generalized wavelength-ratiometric PEBBLEs. • The model realized accurate

  6. Extending Local Canonical Correlation Analysis to Handle General Linear Contrasts for fMRI Data

    Directory of Open Access Journals (Sweden)

    Mingwu Jin

    2012-01-01

    Full Text Available Local canonical correlation analysis (CCA is a multivariate method that has been proposed to more accurately determine activation patterns in fMRI data. In its conventional formulation, CCA has several drawbacks that limit its usefulness in fMRI. A major drawback is that, unlike the general linear model (GLM, a test of general linear contrasts of the temporal regressors has not been incorporated into the CCA formalism. To overcome this drawback, a novel directional test statistic was derived using the equivalence of multivariate multiple regression (MVMR and CCA. This extension will allow CCA to be used for inference of general linear contrasts in more complicated fMRI designs without reparameterization of the design matrix and without reestimating the CCA solutions for each particular contrast of interest. With the proper constraints on the spatial coefficients of CCA, this test statistic can yield a more powerful test on the inference of evoked brain regional activations from noisy fMRI data than the conventional t-test in the GLM. The quantitative results from simulated and pseudoreal data and activation maps from fMRI data were used to demonstrate the advantage of this novel test statistic.

  7. Latent class analysis of comorbidity patterns among women with generalized and localized vulvodynia: preliminary findings

    Directory of Open Access Journals (Sweden)

    Nguyen RHN

    2013-04-01

    Full Text Available Ruby HN Nguyen,1 Christin Veasley,2 Derek Smolenski1,3 1Division of Epidemiology and Community Health, School of Public Health, University of Minnesota, Minneapolis, MN, 2National Vulvodynia Association, Silver Spring, MD, 3National Center for Telehealth and Technology, Defense Centers of Excellence, Department of Defense, Tacoma, WA, USA Background: The pattern and extent of clustering of comorbid pain conditions with vulvodynia is largely unknown. However, elucidating such patterns may improve our understanding of the underlying mechanisms involved in these common causes of chronic pain. We sought to describe the pattern of comorbid pain clustering in a population-based sample of women with diagnosed vulvodynia. Methods: A total of 1457 women with diagnosed vulvodynia self-reported their type of vulvar pain as localized, generalized, or both. Respondents were also surveyed about the presence of comorbid pain conditions, including temporomandibular joint and muscle disorders, interstitial cystitis, fibromyalgia, chronic fatigue syndrome, irritable bowel syndrome, endometriosis, and chronic headache. Age-adjusted latent class analysis modeled extant patterns of comorbidity by vulvar pain type, and a multigroup model was used to test for the equality of comorbidity patterns using a comparison of prevalence. A two-class model (no/single comorbidity versus multiple comorbidities had the best fit in individual and multigroup models. Results: For the no/single comorbidity class, the posterior probability prevalence of item endorsement ranged from 0.9% to 24.4%, indicating a low probability of presence. Conversely, the multiple comorbidity class showed that at least two comorbid conditions were likely to be endorsed by at least 50% of women in that class, and irritable bowel syndrome and fibromyalgia were the most common comorbidities regardless of type of vulvar pain. Prevalence of the multiple comorbidity class differed by type of vulvar pain: both

  8. Delta self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Olsen, Thomas; Engelund, Mads

    2008-01-01

    is a density-functional method closely resembling standard density-functional theory (DFT), the only difference being that in Delta SCF one or more electrons are placed in higher lying Kohn-Sham orbitals instead of placing all electrons in the lowest possible orbitals as one does when calculating the ground......-state energy within standard DFT. We extend the Delta SCF method by allowing excited electrons to occupy orbitals which are linear combinations of Kohn-Sham orbitals. With this extra freedom it is possible to place charge locally on adsorbed molecules in the calculations, such that resonance energies can...... be estimated, which is not possible in traditional Delta SCF because of very delocalized Kohn-Sham orbitals. The method is applied to N2, CO, and NO adsorbed on different metallic surfaces and compared to ordinary Delta SCF without our modification, spatially constrained DFT, and inverse...

  9. A General Algorithm for Robot Formations Using Local Sensing and Minimal Communication

    DEFF Research Database (Denmark)

    Fredslund, Jakob; Matarić, Maja J

    2002-01-01

    the friend in the sensor's field of view. We also present a general analytical measure for evaluating formations and apply it to the position data from both simulation and physical robot experiments. We used two lasers to track the physical robots to obtain ground truth validation data....... simulation exper- iments, and 40+ experiments with four physical robots, showing the viability of our approach. The key idea is that each robot keeps a single friend at a desired angle , using some appropriate sensor. By panning the sensor by degrees, the goal for all formations be- comes simply to center......We study the problem of achieving global behavior in a group of distributed robots using only local sensing and minimal communication, in the context of formations. The goal is to have mobile robots establish and maintain some predetermined geo- metric shape. We report results from extensive...

  10. Generalized Gibbs distribution and energy localization in the semiclassical FPU problem

    Science.gov (United States)

    Hipolito, Rafael; Danshita, Ippei; Oganesyan, Vadim; Polkovnikov, Anatoli

    2011-03-01

    We investigate dynamics of the weakly interacting quantum mechanical Fermi-Pasta-Ulam (qFPU) model in the semiclassical limit below the stochasticity threshold. Within this limit we find that initial quantum fluctuations lead to the damping of FPU oscillations and relaxation of the system to a slowly evolving steady state with energy localized within few momentum modes. We find that in large systems this state can be described by the generalized Gibbs ensemble (GGE), with the Lagrange multipliers being very weak functions of time. This ensembles gives accurate description of the instantaneous correlation functions, both quadratic and quartic. Based on these results we conjecture that GGE generically appears as a prethermalized state in weakly non-integrable systems.

  11. A general relativistic signature in the galaxy bispectrum: the local effects of observing on the lightcone

    Energy Technology Data Exchange (ETDEWEB)

    Umeh, Obinna; Jolicoeur, Sheean; Maartens, Roy [Department of Physics and Astronomy, University of the Western Cape, Robert Sobukwe Road, Cape Town 7535 (South Africa); Clarkson, Chris, E-mail: umeobinna@gmail.com, E-mail: beautifulheart369@gmail.com, E-mail: roy.maartens@gmail.com, E-mail: chris.clarkson@gmail.com [School of Physics and Astronomy, Queen Mary University of London, Mile End Road, London E1 4NS (United Kingdom)

    2017-03-01

    Next-generation galaxy surveys will increasingly rely on the galaxy bispectrum to improve cosmological constraints, especially on primordial non-Gaussianity. A key theoretical requirement that remains to be developed is the analysis of general relativistic effects on the bispectrum, which arise from observing galaxies on the past lightcone, as well as from relativistic corrections to the dynamics. As an initial step towards a fully relativistic analysis of the galaxy bispectrum, we compute for the first time the local relativistic lightcone effects on the bispectrum, which come from Doppler and gravitational potential contributions. For the galaxy bispectrum, the problem is much more complex than for the power spectrum, since we need the lightcone corrections at second order. Mode-coupling contributions at second order mean that relativistic corrections can be non-negligible at smaller scales than in the case of the power spectrum. In a primordial Gaussian universe, we show that the local lightcone projection effects for squeezed shapes at z ∼ 1 mean that the bispectrum can differ from the Newtonian prediction by ∼> 10% when the short modes are k ∼< (50 Mpc){sup −1}. These relativistic projection effects, if ignored in the analysis of observations, could be mistaken for primordial non-Gaussianity. For upcoming surveys which probe equality scales and beyond, all relativistic lightcone effects and relativistic dynamical corrections should be included for an accurate measurement of primordial non-Gaussianity.

  12. General approach to the computation of local transport coefficients with finite Larmor effects in the collision contribution

    International Nuclear Information System (INIS)

    Ghendrih, P.

    1986-10-01

    We expand the distribution functions on a basis of Hermite functions and obtain a general scheme to compute the local transport coefficients. The magnetic field dependence due to finite Larmor radius effects during the collision process is taken into account

  13. Equations for the gravitational field and local conserved quantities in the general theory of relativity

    International Nuclear Information System (INIS)

    Manoff, S.

    1979-07-01

    By utilization of the method of Lagrangians with covariant derivatives (MLCD) the different energy-momentum tensors (canonical, generalized canonical, symmetrical) and the relations between them are considered. On this basis, Einstein's theory of gravitation is studied as a field theory with a Lagrangian density of the type Lsub(g)=√-g.Lsub(g)(gsub(ij),Rsub(A)), (Rsub(A)=Rsub(ijkl)). It is shown that the energy-momentum tensors of the gravitational field can be defined for this theory. The symmetrical energy-momentum tensor of the gravitational field sub(gs)Tsub(k)sup(i), which in the general case is not a local conserved quantity (sub(gs)Tsub(k)sup(i)sub(;i) unequal 0) (in contrast to the material fields satisfying condition sub(Ms)Tsub(k)sup(i)sub(;i) = 0), is equal to zero for the gravitational field in vacuum (cosmological constant Λ = 0). Equations of the gravitational field of a new type are suggested, leading to equations of motion (sub(Ms)Tsub(k)sup(i) + sub(gs)Tsub(k)sup(i))sub(;i) = 0. The equations corresponding to the Lagrangian density Lsub(g)=(√-g/kappasub(o)) (R - lambda approximately), lambda approximately = const., are considered. The equations of Einstein Rsub(ij) = 0 are obtained in the case of gravitational field in vacuum. Some particular cases are examined as an illustration to material fields and the corresponding gravitational equations. (author)

  14. Uniqueness of a pre-generator for $C_0$-semigroup on a general locally convex vector space

    OpenAIRE

    Lemle, Ludovic Dan; Wu, Liming

    2007-01-01

    The main purpose is to generalize a theorem of Arendt about uniqueness of $C_0$-semigroups from Banach space setting to the general locally convex vector spaces, more precisely, we show that cores are the only domains of uniqueness for $C_0$-semigroups on locally convex spaces. As an application, we find a necessary and sufficient condition for that the mass transport equation has one unique $L^1(\\R^d,dx)$ weak solution.

  15. Local BRST cohomology in the antifield formalism. Pt. 1. General theorems

    Energy Technology Data Exchange (ETDEWEB)

    Barnich, G [Universite Libre de Bruxelles (Belgium). Faculte des Sciences; Henneaux, M [Universite Libre de Bruxelles (Belgium). Faculte des Sciences; Brandt, F [Nationaal Inst. voor Kernfysica en Hoge-Energiefysica (NIKHEF), Amsterdam (Netherlands). Sectie H

    1994-12-31

    We establish general theorems on the cohomology H{sup *}(svertical stroke d) of the BRST differential modulo the spacetime exterior derivative, acting in the algebra of local p-forms depending on the fields and the antifields (= sources for the BRST variations). It is shown that H{sup -k}(svertical stroke d) is isomorphic H{sub k}({delta}vertical stroke d) in negative ghost degree -k (k > 0), where {delta} is the Koszul-Tate differential associated with the stationary surface. The cohomological group H{sub 1}({delta}vertical stroke d) in form degree n is proved to be isomorphic to the space of constants of the motion, thereby providing a cohomological reformulation of Noether theorem. More generally, the group H{sub k}({delta}vertical stroke d) in form degree n is isomorphic to the space of n - k forms that are closed when the equations of motion hold. The groups H{sub k}({delta}vertical stroke d) (k > 2) are shown to vanish for standard irreducible gauge theories. The group H{sub 2}({delta}vertical stroke d) is then calculated explicitly for electromagnetism, Yang-Mills models and Einstein gravity. The invariance of the groups H{sup k}(svertical stroke d) under the introduction of non minimal variables and of auxiliary fields is also demonstrated. In a companion paper, the general formalism is applied to the calculation of H{sup k}(svertical stroke d) in Yang-Mills theory, which is carried out in detail for an arbitrary compact gauge group. (orig.).

  16. Ground-state properties of trapped Bose-Fermi mixtures: Role of exchange correlation

    International Nuclear Information System (INIS)

    Albus, Alexander P.; Wilkens, Martin; Illuminati, Fabrizio

    2003-01-01

    We introduce density-functional theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local-density approximation. We solve numerically the Kohn-Sham system, and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange correlation is discussed by a comparison with current experiments; in particular, we investigate the effect of the repulsive potential-energy contribution due to exchange correlation on the stability of the mixture against collapse

  17. Ambulatory laparoscopic tubal ligation: A comparison of general anaesthesia with local anaesthesia and sedation

    Directory of Open Access Journals (Sweden)

    Lokesh Gupta

    2011-01-01

    Full Text Available Background: To compare the anaesthetic techniques for laparoscopic tubal ligation using either general anaesthesia with LMA or a combination of local anaesthetic and intravenous sedation, this study was conducted on 60 ASA-1/2 patients in the age group of 20-40 years. Patients & Methods:60 ASA grade I & II female patients undergoing laparoscopic tubal ligation on a day care basis were randomly divided in two groups- group I (GA using LMA, n=30, group II (Local anaesthesia, n=30. Both groups received similar premedication. General anaesthesia in group I was induced with propofol 2-3 mg kg -1 and following LMA insertion, the anaesthesia was maintained with 0.5-1.5% halothane. In group II the incision site was infiltrated with 10 ml of 1.5% lidocaine with adrenaline and patients were sedated with intravenous midazolam 0.07mg kg -1 and ketamine 0.5 mg kg -1 . A rescue dose of 0.15 mg kg -1 of ketamine was given in group II if the patient complained of pain or discomfort during the procedure. Diclofenac sodium 1 mg kg -1 was used for postoperative analgesia in both the groups. All patients were observed in the PACU until they met the discharge criteria. Results:The demographic profile was similar in both the groups. The induction to skin incision time was significantly more in group I (5.13 ±0.93 min vs 3.01 ±1.86 min in group II. The decrease in pulse rate and blood pressure (systolic and diastolic was also significant in group I. The incidence of intraoperative bradycardia was 16.7% and 10% in group I & group II respectively. The changes in SpO 2 during the procedure, recovery time and time to meet discharge criteria were comparable in both the groups. The incidence of PONV was 20% & 3.3% in group I and 10% & 6.6% in group II respectively. All patients in both the groups required postoperative analgesics. Conclusions:Both the techniques were found to be comparable for laparoscopic sterilization, however a longer induction to skin incision time

  18. Comment on 'Exact analytical solution for the generalized Lyapunov exponent of the two-dimensional Anderson localization'

    International Nuclear Information System (INIS)

    Markos, P; Schweitzer, L; Weyrauch, M

    2004-01-01

    In a recent publication, Kuzovkov et al (2002 J. Phys.: Condens. Matter. 14 13777) announced an analytical solution of the two-dimensional Anderson localization problem via the calculation of a generalized Lyapunov exponent using signal theory. Surprisingly, for certain energies and small disorder strength they observed delocalized states. We study the transmission properties of the same model using well-known transfer matrix methods. Our results disagree with the findings obtained using signal theory. We point to the possible origin of this discrepancy and comment on the general strategy of using a generalized Lyapunov exponent for studying Anderson localization. (comment)

  19. Structure and transport properties of atomic chains and molecules

    DEFF Research Database (Denmark)

    Strange, Mikkel

    2008-01-01

    general in the literature, a set of benchmark calculations for the Kohn-Sham elastic transmission function of representative single-molecule junctions has been performed. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential...... by direct visualization of Kohn-Sham eigenchannel states. The possibility of non-carbon based nanotubes is also discussed. Both calculations of the strain energy of infinite PtO2 nanotubes that this material could be a candidate for non-carbon based nanotubes, as was recently suggested [6]....

  20. Accurate Locally Conservative Discretizations for Modeling Multiphase Flow in Porous Media on General Hexahedra Grids

    KAUST Repository

    Wheeler, M.F.

    2010-09-06

    For many years there have been formulations considered for modeling single phase ow on general hexahedra grids. These include the extended mixed nite element method, and families of mimetic nite di erence methods. In most of these schemes either no rate of convergence of the algorithm has been demonstrated both theoret- ically and computationally or a more complicated saddle point system needs to be solved for an accurate solution. Here we describe a multipoint ux mixed nite element (MFMFE) method [5, 2, 3]. This method is motivated from the multipoint ux approximation (MPFA) method [1]. The MFMFE method is locally conservative with continuous ux approximations and is a cell-centered scheme for the pressure. Compared to the MPFA method, the MFMFE has a variational formulation, since it can be viewed as a mixed nite element with special approximating spaces and quadrature rules. The framework allows han- dling of hexahedral grids with non-planar faces by applying trilinear mappings from physical elements to reference cubic elements. In addition, there are several multi- scale and multiphysics extensions such as the mortar mixed nite element method that allows the treatment of non-matching grids [4]. Extensions to the two-phase oil-water ow are considered. We reformulate the two- phase model in terms of total velocity, capillary velocity, water pressure, and water saturation. We choose water pressure and water saturation as primary variables. The total velocity is driven by the gradient of the water pressure and total mobility. Iterative coupling scheme is employed for the coupled system. This scheme allows treatments of di erent time scales for the water pressure and water saturation. In each time step, we rst solve the pressure equation using the MFMFE method; we then Center for Subsurface Modeling, The University of Texas at Austin, Austin, TX 78712; mfw@ices.utexas.edu. yCenter for Subsurface Modeling, The University of Texas at Austin, Austin, TX 78712; gxue

  1. Randomised controlled trial of local corticosteroid injections for de Quervain's tenosynovitis in general practice

    NARCIS (Netherlands)

    Peters-Veluthamaningal, Cyriac; Winters, Jan C.; Groenier, Klaas H.; Meyboom-deJong, Betty

    2009-01-01

    Background: De Quervain's tenosynovitis is a stenosing tenosynovitis of the first dorsal compartment of the wrist and leads to wrist pain and to impaired function of the wrist and hand. It can be treated by splinting, local corticosteroid injection and operation. In this study effectiveness of local

  2. [The importance of local and general factors in development of inflammatory periodontal diseases in children and adolescents].

    Science.gov (United States)

    Shishinashvili, T E; Tsagareli, Z G; Khimshiashvili, N B

    2012-10-01

    The aim of the study was to investigate the influence of local and general adverse risk factors and their role in the development of inflammatory periodontal diseases in children and adolescents. The study of the dental status among 618 school children, 9 to 15 years of age has been performed. The obtained results revealed an ambiguous influence of general and local risk factors on the development of inflammatory periodontal diseases. Namely, among the general risk factors the main role is given to hormonal functioning state of juvenile age (26.5%) - (arhythmia formation of hormonal activity). Among the local risk factors inducing inflammatory periodontal diseases at young age, the most significant are tooth-jaw anomalies (32.2%), especially - dental occlusion pathology, lips' bridle attachment anomalies, absence of interdental contacts, small vestibule of the mouth and so on. Poor oral hygiene, however, is also a significant factor in all age groups. Definition of the role and importance of general and local risk factors, taking into consideration patient's age, is of great importance in organization of early prevention, giving the possibility to predict disease possible development, choose most appropriate way to treat the specific situation, reduce the need of complex treatment and improve treatment outcomes.

  3. local

    Directory of Open Access Journals (Sweden)

    Abílio Amiguinho

    2005-01-01

    Full Text Available The process of socio-educational territorialisation in rural contexts is the topic of this text. The theme corresponds to a challenge to address it having as main axis of discussion either the problem of social exclusion or that of local development. The reasons to locate the discussion in this last field of analysis are discussed in the first part of the text. Theoretical and political reasons are there articulated because the question is about projects whose intentions and practices call for the political both in the theoretical debate and in the choices that anticipate intervention. From research conducted for several years, I use contributions that aim at discuss and enlighten how school can be a potential locus of local development. Its identification and recognition as local institution (either because of those that work and live in it or because of those that act in the surrounding context are crucial steps to progressively constitute school as a partner for development. The promotion of the local values and roots, the reconstruction of socio-personal and local identities, the production of sociabilities and the equation and solution of shared problems were the dimensions of a socio-educative intervention, markedly globalising. This scenario, as it is argued, was also, intentionally, one of transformation and of deliberate change of school and of the administration of the educative territoires.

  4. Approach for evaluating the general and localized corrosion of carbon-steel containers for nuclear waste disposal

    International Nuclear Information System (INIS)

    Marsh, G.P.; Taylor, K.J.; Sharland, S.M.; Tasker, P.W.

    1987-01-01

    The paper considers the long term corrosion of carbon-steel containers for heat generating nuclear waste in a granitic repository. Under such conditions carbon steel may exhibit general, localized or passive corrosion behavior depending on the exact composition and redox potential of the groundwater contacting the containers; localized corrosion being of most concern because it has the fastest propagation rate. It is well established, however, that such localized corrosion is only possible when the environment is sufficiently oxidizing to maintain a positive potential gradient between the cathodic surface and the corrosion sites, which requires that species with oxidizing potentials greater than water need to be present. This fact provides a basis for estimating the periods during which containers may be subject to localized and subsequently to general corrosion, and hence for making an overall assessment of the metal allowance required for a specified container life. A model for the diffusion transport of oxygen has been developed, and a sensitivity analysis has shown that the period of possible localized attack is strongly dependent on the passive film leakage current, the radiation dose rate and the oxygen diffusion coefficient. 20 references, 5 figures

  5. Accurate Locally Conservative Discretizations for Modeling Multiphase Flow in Porous Media on General Hexahedra Grids

    KAUST Repository

    Wheeler, M.F.; Xue, G.

    2010-01-01

    For many years there have been formulations considered for modeling single phase ow on general hexahedra grids. These include the extended mixed nite element method, and families of mimetic nite di erence methods. In most of these schemes either

  6. General Text-Chunk Localization in Scene Images using a Codebook-based Classifier

    NARCIS (Netherlands)

    Sriman, Bowornrat; Schomaker, Lambertus; Pruksasri, Potchara

    Text localization is a main portal to character recognition in scene images. The detection of text regions in an image is a great challenge. However, many locating methods use a bottom-up scheme that consumes relatively high computation to identify the text regions. Therefore, this paper presents a

  7. On the universality of the long-/short-range separation in multiconfigurational density-functional theory

    DEFF Research Database (Denmark)

    Fromager, Emmanuel; Toulouse, Julien; Jensen, Hans Jørgen Aagaard

    2007-01-01

    In many cases, the dynamic correlation can be calculated quite accurately and at a fairly low computational cost in Kohn-Sham density-functional theory (KS-DFT), using current standard approximate functionals. However, in general, KS-DFT does not treat static correlation effects (near degeneracy...

  8. New explicit spike solutions-non-local component of the generalized Mixmaster attractor

    International Nuclear Information System (INIS)

    Lim, Woei Chet

    2008-01-01

    By applying a standard solution-generating transformation to an arbitrary vacuum Bianchi type II solution, one generates a new solution with spikes commonly observed in numerical simulations. It is conjectured that the spike solutions are part of the generalized Mixmaster attractor

  9. Critique of the foundations of time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Schirmer, J.; Dreuw, A.

    2007-01-01

    The general expectation that, in principle, the time-dependent density-functional theory (TDDFT) is an exact formulation of the time evolution of an interacting N-electron system is critically reexamined. It is demonstrated that the previous TDDFT foundation, resting on four theorems by Runge and Gross (RG) [Phys. Rev. Lett. 52, 997 (1984)], is invalid because undefined phase factors corrupt the RG action integral functionals. Our finding confirms much of a previous analysis by van Leeuwen [Int. J. Mod. Phys. B 15, 1969 (2001)]. To analyze the RG theorems and other aspects of TDDFT, an utmost simplification of the Kohn-Sham (KS) concept has been introduced, in which the ground-state density is obtained from a single KS equation for one spatial (spinless) orbital. The time-dependent (TD) form of this radical Kohn-Sham (rKS) scheme, which has the same validity status as the ordinary KS version, has proved to be a valuable tool for analysis. The rKS concept is used to clarify also the alternative nonvariational formulation of TD KS theory. We argue that it is just a formal theory, allowing one to reproduce but not predict the time development of the exact density of the interacting N-electron system. Besides the issue of the formal exactness of TDDFT, it is shown that both the static and time-dependent KS linear response equations neglect the particle-particle (p-p) and hole-hole (h-h) matrix elements of the perturbing operator. For a local (multiplicative) operator this does not lead to a loss of information due to a remarkable general property of local operators. Accordingly, no logical inconsistency arises with respect to DFT, because DFT requires any external potential to be local. For a general nonlocal operator the error resulting from the neglected matrix elements is of second order in the electronic repulsion

  10. Local gray level S-curve transformation - A generalized contrast enhancement technique for medical images.

    Science.gov (United States)

    Gandhamal, Akash; Talbar, Sanjay; Gajre, Suhas; Hani, Ahmad Fadzil M; Kumar, Dileep

    2017-04-01

    Most medical images suffer from inadequate contrast and brightness, which leads to blurred or weak edges (low contrast) between adjacent tissues resulting in poor segmentation and errors in classification of tissues. Thus, contrast enhancement to improve visual information is extremely important in the development of computational approaches for obtaining quantitative measurements from medical images. In this research, a contrast enhancement algorithm that applies gray-level S-curve transformation technique locally in medical images obtained from various modalities is investigated. The S-curve transformation is an extended gray level transformation technique that results into a curve similar to a sigmoid function through a pixel to pixel transformation. This curve essentially increases the difference between minimum and maximum gray values and the image gradient, locally thereby, strengthening edges between adjacent tissues. The performance of the proposed technique is determined by measuring several parameters namely, edge content (improvement in image gradient), enhancement measure (degree of contrast enhancement), absolute mean brightness error (luminance distortion caused by the enhancement), and feature similarity index measure (preservation of the original image features). Based on medical image datasets comprising 1937 images from various modalities such as ultrasound, mammograms, fluorescent images, fundus, X-ray radiographs and MR images, it is found that the local gray-level S-curve transformation outperforms existing techniques in terms of improved contrast and brightness, resulting in clear and strong edges between adjacent tissues. The proposed technique can be used as a preprocessing tool for effective segmentation and classification of tissue structures in medical images. Copyright © 2017 Elsevier Ltd. All rights reserved.

  11. Field theories on supermanifolds: general formalism, local supersymmetry, and the limit of global supersymmetry

    International Nuclear Information System (INIS)

    Bruzzo, V.

    1986-01-01

    This paper reports briefly on recent investigations concerning the formulation of field theories on supermanifolds. The usual formulations are unsatisfactory from a mathematical viewpoint, hence, this report. A variational theory for fields on a supermanifold is described where the action is a map between Banach spaces. The relationship between the field theory on the supermanifold and a suitably constructed field theory on space-time is also discussed. On-shell local supersymmetry are examined and the limit of global (rigid) supersymmetry is considered. A specific example is given which shows that the limit reproduces the known results

  12. Local and global synchronization in general complex dynamical networks with delay coupling

    International Nuclear Information System (INIS)

    Lu Jianquan; Ho, Daniel W.C.

    2008-01-01

    Local and global synchronization of complex dynamical networks are studied in this paper. Some simple yet generic criteria ensuring delay-independent and delay-dependent synchronization are derived in terms of linear matrix inequalities (LMIs), which can be verified easily via interior-point algorithm. The assumption that the coupling configuration matrix is symmetric and irreducible, which is frequently used in other literatures, is removed. A network with a fixed delay and a special coupling scheme is given as an example to illustrate the theoretical results and the effectiveness of the proposed synchronization scheme

  13. LOCAL POLITICAL DYNAMICS IN THE GENERAL ELECTION DIRECTLY CONDUCTED TO VOTE FOR DISTRICT HEADS (PILKADA IN BADUNG REGENCY IN 2005

    Directory of Open Access Journals (Sweden)

    Anak Agung Gede Oka Wisnumurti

    2012-11-01

    Full Text Available The general election directly conducted to vote for the regent and vice regent(Pemilihan Kepala Daerah, abbreviated to Pilkada by the people in Badung Regency in2005 was the first one. The people’s direct involvement in the local political life movedhighly dynamically. The struggle for power by various strengths affected variousdimensions of the people’s lives; therefore, it is interesting to investigate the localpolitical dynamics in the Pilkada directly conducted in Badung Regency in 2005 in theperspective of cultural studies. There are three problems formulated in this study. Theyare (1 what was the dynamics of the Pilkada directly conducted in Badung Regency in2005 like?; (2 how the relation of strengths affected the local political dynamics in thePilkada directly conducted in Badung Regency in 2005?; (3 what were the implicationsand meanings of the local political dynamics of the Pilkada directly conducted in BadungRegency in 2005?The results of the study show that fluctuative changes took place continuouslywith regard to the form and functions of societal structure. Culturally, the people’sideology changed from being mono centric into being multi centric. The relation ofstrengths became segmented into three main strengths forming a new formation ofstrength referred to as trisula. This led to an institutional configuration, differentiation ofpower and locality sedimentation, and provided meanings to competition and tolerance,emancipatory, political comodification, adaptive leadership and local democratic culturalstrengthening.

  14. Percutaneous radiation therapy for localized and generalized stages of prostatic cancer

    International Nuclear Information System (INIS)

    Mueller, R.P.; Schnepper, E.; Castrup, W.

    1981-01-01

    Eighty-three patients with prostatic cancer, who underwent megavoltage therapy of the carcinoma or of its metastases, are reported. The majority of the patients had advanced disease (Stage C or D according to Flocks) when they came to be treated, and thus the general prognosis was bad. Radiation therapy, however, represents on the whole an important constituent of therapy in prostatic cancer, with regard to the practicability as well as to palliative treatment of metastases to the skeleton. (orig.) [de

  15. Non-local energy density functionals: models plus some exact general results

    International Nuclear Information System (INIS)

    March, N.H.

    2001-02-01

    Holas and March (Phys. Rev. A51, 2040, 1995) gave a formally exact expression for the force - δV xc (r-tilde)/δr-tilde associated with the exchange-correlation potential V xc (r-tilde) of density functional theory. This forged a precise link between first- and second-order density matrices and V xc (r-tilde). Here models are presented in which these low-order matrices can be related to the ground-state electron density. This allows non-local energy density functionals to be constructed within the framework of such models. Finally, results emerging from these models have led to the derivation of some exact 'nuclear cusp' relations for exchange and correlation energy densities in molecules, clusters and condensed phases. (author)

  16. Generalized method for sorting Shack-Hartmann spot patterns using local similarity

    International Nuclear Information System (INIS)

    Smith, Daniel G.; Greivenkamp, John E.

    2008-01-01

    The sensitivity and dynamic range of a Shack-Hartmann wavefront sensor is enhanced when the spots produced by the lenslet array are allowed to shift more than one lenslet radius from their on-axis positions. However, this presents the problem of accurately and robustly associating the spots with their respective subapertures. This paper describes a method for sorting spots that takes advantage of the local spot position distortions to unwrap the spot pattern. The described algorithm is both simple and robust and also applicable to any lenslet array geometry that can be described as a two-dimensional lattice, including hexagonal arrays, which are shown here to be more efficient than square arrays

  17. General rigid motion correction for computed tomography imaging based on locally linear embedding

    Science.gov (United States)

    Chen, Mianyi; He, Peng; Feng, Peng; Liu, Baodong; Yang, Qingsong; Wei, Biao; Wang, Ge

    2018-02-01

    The patient motion can damage the quality of computed tomography images, which are typically acquired in cone-beam geometry. The rigid patient motion is characterized by six geometric parameters and are more challenging to correct than in fan-beam geometry. We extend our previous rigid patient motion correction method based on the principle of locally linear embedding (LLE) from fan-beam to cone-beam geometry and accelerate the computational procedure with the graphics processing unit (GPU)-based all scale tomographic reconstruction Antwerp toolbox. The major merit of our method is that we need neither fiducial markers nor motion-tracking devices. The numerical and experimental studies show that the LLE-based patient motion correction is capable of calibrating the six parameters of the patient motion simultaneously, reducing patient motion artifacts significantly.

  18. LA ESCUELA GENERAL BÁSICA Y EL DESARROLLO DE LA IDENTIDAD CULTURAL LOCAL

    Directory of Open Access Journals (Sweden)

    Libertad Regalado Espinoza

    2014-12-01

    Full Text Available La investigación se centró en diagnosticar en la Comuna Pile el grado de pertenencia, identificación, diferenciación y compromiso de sus habitantes, particularmente los estudiantes del nivel básico superior, con el mantenimiento y creación de satisfactores, relacionados con la preservación de las prácticas culturales locales, entre ellas, el tejido del sombrero fino de paja toquilla, considerado por la UNESCO como Patrimonio Cultural Inmaterial de la Humanidad, lo que ayuda a delinear acciones y desarrollar estrategias educativas en favor de la identidad cultural local y la preservación de esta artesanía. Para dar cumplimiento al objetivo se realizó una encuesta identitaria en la que se dio énfasis a la historia, sentido de identificación, mantenimiento de satisfactores, formas implícitas de vida y memoria compartida. A partir de la población de la Comuna Pile se determinó una muestra de 120 personas, estratificadas en seis grupos etarios, escogidos en forma aleatoria al interior de cada rango. Los resultados develaron con mayor claridad las manifestaciones culturales como el tejido del sombrero fino, que les da sentido de pertenencia; de igual forma las expresiones afines con otras comunidades del cantón y la provincia como la gastronomía y el velorio de los santos. Además permitió constatar la tendencia a un cambio de satisfactores, para sus necesidades, de los grupos etarios comprendidos entre los 9 y 20 años.

  19. Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals.

    Science.gov (United States)

    Nandi, Prithwish Kumar; Valsakumar, M C; Chandra, Sharat; Sahu, H K; Sundar, C S

    2010-09-01

    We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare the relative performance of local density approximation (LDA) and generalized gradient approximation (GGA) for predicting such physical properties for these metals. We also make a relative study between two different flavors of GGA exchange correlation functional, namely PW91 and PBE. These calculations show that there is a discrepancy between DFT calculations and experimental data. In order to understand this discrepancy in the calculation of vacancy formation energy, we introduce a correction for the surface intrinsic error corresponding to an exchange correlation functional using the scheme implemented by Mattsson et al (2006 Phys. Rev. B 73 195123) and compare the effectiveness of the correction scheme for Al and the 3d transition metals.

  20. Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory.

    Science.gov (United States)

    Sharma, S; Gross, E K U; Sanna, A; Dewhurst, J K

    2018-03-13

    Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: E xc [ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: E xc [ρ,∇ × m]. The exchange-correlation magnetic field, B xc , then becomes source-free. We study this variation of the theory by uniquely removing the source term from local and generalized gradient approximations to the functional. By doing so, the total Kohn-Sham moments are improved for a wide range of materials for both functionals. Significantly, the moments for the pnictides are now in good agreement with experiment. This source-free method is simple to implement in all existing density functional theory codes.

  1. The generalized Cauchy relation: a probe for local structure in materials with isotropic symmetry

    Energy Technology Data Exchange (ETDEWEB)

    Bactavatchalou, R [Laboratoire Europeen de Recherche Universitaire Saarland- Lorraine- Luxembourg at Universitaet des Saarlandes (Luxembourg); Alnot, P [Universite Henri Poincare, Nancy I (France); Bailer, J [Universite du Luxembourg (Luxembourg); Kolle, M [Laboratoire Europeen de Recherche Universitaire Saarland- Lorraine- Luxembourg at Universitaet des Saarlandes (Luxembourg); Mueller, U [Laboratoire Europeen de Recherche Universitaire Saarland- Lorraine- Luxembourg at Universitaet des Saarlandes (Luxembourg); Philipp, M [Laboratoire Europeen de Recherche Universitaire Saarland- Lorraine- Luxembourg at Universitaet des Saarlandes (Luxembourg); Possart, W [Laboratoire Europeen de Recherche Universitaire Saarland- Lorraine- Luxembourg at Universitaet des Saarlandes (Luxembourg); Rouxel, D [Universite Henri Poincare, Nancy I (France); Sanctuary, R [Universite du Luxembourg (Luxembourg); Tschoepe, A [Laboratoire Europeen de Recherche Universitaire Saarland- Lorraine- Luxembourg at Universitaet des Saarlandes (Luxembourg); Vergnat, Ch [Laboratoire Europeen de Recherche Universitaire Saarland- Lorraine- Luxembourg at Universitaet des Saarlandes (Luxembourg); Wetzel, B [Institut fuer Verbundwerkstoffe TU Kaiserslautern 67663 Kaiserslautern (Germany); Krueger, J K [Laboratoire Europeen de Recherche Universitaire Saarland- Lorraine- Luxembourg at Universitaet des Saarlandes (Luxembourg)

    2006-05-15

    The elastic properties of the isotropic state of condensed matter are given by the elastic constants ell and c44. In the liquid state the static shear stiffness c44 vanishes whereas at sufficient high probe frequencies a dynamic shear stiffness may appear. In that latter case the question about the existence of a Cauchy relation appears. It will be shown that a pure Cauchy relation can appear only under special conditions which are rarely fulfilled. For all investigated materials, including ceramics, liquids and glasses, a linear relation between ell and c44 called generalized Cauchy relation is observed, which, surprisingly, follows a linear transformation.

  2. The supply of general practitioners across local areas: accounting for spatial heterogeneity.

    Science.gov (United States)

    McIsaac, Michelle; Scott, Anthony; Kalb, Guyonne

    2015-10-03

    The geographic distribution of general practitioners (GPs) remains persistently unequal in many countries despite notable increases in overall supply. This paper explores how the factors associated with the supply of general practitioners (GPs) are aligned with the arbitrary geographic boundaries imposed by the use of spatially referenced GP supply data. Data on GP supply in postcodes within Australia are matched to data on the population characteristics and levels of amenities in postcodes. Tobit regression models are used that examine the associations between GP supply and postcode characteristics, whilst accounting for spatial heterogeneity. The results demonstrate that GPs do not consider space in a one-dimensional sense. Location choice is related to both neighbourhood-specific factors, such as hospitals, and broader area factors, such as area income and proximity to private schools. Although the proportion of females and elderly were related to GPs supply, mortality rate was not. This paper represents the first attempt to map the factors influencing GP supply to the appropriate geographic level at which GPs may be considering that factor. We suggest that both neighbourhood and broader regional characteristics can influence GPs' locational choices. This finding is highly relevant to the design and evaluation of relocation incentive programmes.

  3. General operator form of the non-local three-nucleon force

    Energy Technology Data Exchange (ETDEWEB)

    Topolnicki, K. [Jagiellonian University, M. Smoluchowski Institute of Physics, Krakow (Poland)

    2017-09-15

    This paper describes a procedure to obtain the general form of the three-nucleon force. The result is an operator form where the momentum space matrix element of the three-nucleon potential is written as a linear combination of 320 isospin-spin-momentum operators and scalar functions of momenta. Any spatial and isospin rotation invariant three-nucleon force can be written in this way and in order for the potential to be Hermitian, symmetric under parity inversion, time reversal and particle exchange, the scalar functions must have definite transformation properties under these discrete operations. A complete list of the isospin-spin-momentum operators and scalar function transformation properties is given. (orig.)

  4. Theory of pairwise coupling embedded in more general local dispersion relations

    International Nuclear Information System (INIS)

    Fuchs, V.; Bers, A.; Harten, L.

    1985-01-01

    Earlier work on the mode conversion theory by Fuchs, Ko, and Bers is detailed and expanded upon, and its relation to energy conservation is discussed. Given a local dispersion relation, D(ω; k, z) = 0, describing stable waves excited at an externally imposed frequency ω, a pairwise mode-coupling event embedded therein is extracted by expanding D(k, z) around a contour k = k/sub c/(z) given by partialD/partialk = 0. The branch points of D(k, z) = 0 are the turning points of a second-order differential-equation representation. In obtaining the fraction of mode-converted energy, the connection formula and conservation of energy must be used together. Also, proper attention must be given to distinguish cases for which the coupling disappears or persists upon confluence of the branches, a property which is shown to depend on the forward (v/sub g/v/sub ph/>0) or backward (v/sub g/v/sub ph/<0) nature of the waves. Examples occurring in ion-cyclotron and lower-hybrid heating are presented, illustrating the use of the theory

  5. Localization of skeletal and aortic landmarks in trauma CT data based on the discriminative generalized Hough transform

    Science.gov (United States)

    Lorenz, Cristian; Hansis, Eberhard; Weese, Jürgen; Carolus, Heike

    2016-03-01

    Computed tomography is the modality of choice for poly-trauma patients to assess rapidly skeletal and vascular integrity of the whole body. Often several scans with and without contrast medium or with different spatial resolution are acquired. Efficient reading of the resulting extensive set of image data is vital, since it is often time critical to initiate the necessary therapeutic actions. A set of automatically found landmarks can facilitate navigation in the data and enables anatomy oriented viewing. Following this intention, we selected a comprehensive set of 17 skeletal and 5 aortic landmarks. Landmark localization models for the Discriminative Generalized Hough Transform (DGHT) were automatically created based on a set of about 20 training images with ground truth landmark positions. A hierarchical setup with 4 resolution levels was used. Localization results were evaluated on a separate test set, consisting of 50 to 128 images (depending on the landmark) with available ground truth landmark locations. The image data covers a large amount of variability caused by differences of field-of-view, resolution, contrast agent, patient gender and pathologies. The median localization error for the set of aortic landmarks was 14.4 mm and for the set of skeleton landmarks 5.5 mm. Median localization errors for individual landmarks ranged from 3.0 mm to 31.0 mm. The runtime performance for the whole landmark set is about 5s on a typical PC.

  6. Generalized non-Local Resistance Expression and its Application in F/N/F Spintronic Structure with Graphene Channel

    Science.gov (United States)

    Wei, Huazhou; Fu, Shiwei

    We report our work on the spin transport properties in the F/N/F(ferromagnets/normal metal/ferromagnets) spintronic structure from a new theoretical perspective. A significant problem in the field is to explain the inferior measured order of magnitude for spin lifetime. Based on the known non-local resistance formula and the mechanism analysis of spin-flipping within the interfaces between F and N, we analytically derive a broadly applicable new non-local resistance expression and a generalized Hanle curve formula. After employing them in the F/N/F structure under different limits, especially in the case of graphene channel, we find that the fitting from experimental data would yield a longer spin lifetime, which approaches its theoretical predicted value in graphene. The authors acknowledge the financial support by China University of Petroleum-Beijing and the Key Laboratory of Optical Detection Technology for Oil and Gas in this institution.

  7. Time-dependent fiber bundles with local load sharing. II. General Weibull fibers.

    Science.gov (United States)

    Phoenix, S Leigh; Newman, William I

    2009-12-01

    Fiber bundle models (FBMs) are useful tools in understanding failure processes in a variety of material systems. While the fibers and load sharing assumptions are easily described, FBM analysis is typically difficult. Monte Carlo methods are also hampered by the severe computational demands of large bundle sizes, which overwhelm just as behavior relevant to real materials starts to emerge. For large size scales, interest continues in idealized FBMs that assume either equal load sharing (ELS) or local load sharing (LLS) among fibers, rules that reflect features of real load redistribution in elastic lattices. The present work focuses on a one-dimensional bundle of N fibers under LLS where life consumption in a fiber follows a power law in its load, with exponent rho , and integrated over time. This life consumption function is further embodied in a functional form resulting in a Weibull distribution for lifetime under constant fiber stress and with Weibull exponent, beta. Thus the failure rate of a fiber depends on its past load history, except for beta=1 . We develop asymptotic results validated by Monte Carlo simulation using a computational algorithm developed in our previous work [Phys. Rev. E 63, 021507 (2001)] that greatly increases the size, N , of treatable bundles (e.g., 10(6) fibers in 10(3) realizations). In particular, our algorithm is O(N ln N) in contrast with former algorithms which were O(N2) making this investigation possible. Regimes are found for (beta,rho) pairs that yield contrasting behavior for large N. For rho>1 and large N, brittle weakest volume behavior emerges in terms of characteristic elements (groupings of fibers) derived from critical cluster formation, and the lifetime eventually goes to zero as N-->infinity , unlike ELS, which yields a finite limiting mean. For 1/21 but with 0

  8. Bone changes occurring spontaneously and caused by estrogen in early postmenopausal women: a local generalized phenomenon?

    International Nuclear Information System (INIS)

    Christiansen, C.; Gotfredsen, A.; Riis, B.J.; Hassager, C.

    1986-01-01

    Regional values of bone mineral content and bone mineral density were calculated from total body dual photon absorptiometry scans of 52 early postmenopausal women treated with estrogen for one year and of 52 similar women treated with placebo. The six regions were head, arms, chest, spine, pelvis, and legs. In addition, bone mineral density of the spine was calculated by dual photon absorptiometry and bone mineral content of the forearm by single photon absorptiometry, using separate special purpose scanners. All regions were unchanged after one year of treatment with estrogen, excluding the lumbar spine, for which values rose. Values for all regions except the lumbar spine fell significantly in the placebo group. The rates of loss ranged from 2 to 8%, with no significant differences between the regions. It is concluded that loss of bone in the early menopause is a generalized phenomenon, affecting all parts of the skeleton. Furthermore, estrogen prophylaxis for loss of bone is effective in all parts of the skeleton. Finally, it is suggested that the measurement of bone mineral content in the forearm be used for clinical follow up of bone changes, as this method is superior to others in the ratio of change to precision

  9. No-reference stereoscopic image quality measurement based on generalized local ternary patterns of binocular energy response

    International Nuclear Information System (INIS)

    Zhou, Wujie; Yu, Lu

    2015-01-01

    Perceptual no-reference (NR) quality measurement of stereoscopic images has become a challenging issue in three-dimensional (3D) imaging fields. In this article, we propose an efficient binocular quality-aware features extraction scheme, namely generalized local ternary patterns (GLTP) of binocular energy response, for general-purpose NR stereoscopic image quality measurement (SIQM). More specifically, we first construct the binocular energy response of a distorted stereoscopic image with different stimuli of amplitude and phase shifts. Then, the binocular quality-aware features are generated from the GLTP of the binocular energy response. Finally, these features are mapped to the subjective quality score of the distorted stereoscopic image by using support vector regression. Experiments on two publicly available 3D databases confirm the effectiveness of the proposed metric compared with the state-of-the-art full reference and NR metrics. (paper)

  10. Fission, fusion and annihilation in the interaction of localized structures for the (2 + 1)-dimensional generalized Broer-Kaup system

    International Nuclear Information System (INIS)

    Yomba, Emmanuel; Peng, Yan-ze

    2006-01-01

    Based on the WTC truncation method and the general variable separation approach (GVSA), we have first found a general solution including three arbitrary functions for the (2 + 1)-dimensional simplified generalized Broer-Kaup (GBK) system (B = 0). A class of double periodic wave solutions is obtained by selecting these arbitrary functions appropriately. The interaction properties of the periodic waves are numerically studied and found to be non-elastic. Limit cases are considered and some new localized coherent structures are obtained, the interaction properties of these solutions reveal that some of them are completely elastic and some are non-completely elastic. After that, starting from the (2 + 1)-dimensional GBK system (B ≠ 0) and using the variable separation approach (VSA) including two arbitrary functions in the general solution, we have constructed by selecting the two arbitrary functions appropriately a rich variety of new coherent structures. The interaction properties of these structures reveal new physical properties like fusion, fission, or both and present mutual annihilation of these solutions as time increasing. The annihilation in this model has found to be rule by the parameter K 1 , when this parameter is taken to be zero, the annihilation disappears in this model and the above mentioned structures recover the solitonic structure properties

  11. Detection of localized and general corrosion of mild steel in simulated defense nuclear waste solutions using electrochemical noise analysis

    International Nuclear Information System (INIS)

    Edgemon, G.L.; Ohl, P.C.; Bell, G.E.C.; Wilson, D.F.

    1995-12-01

    Underground waste tanks fabricated from mild steel store more than 60 million gallons of radioactive waste from 50 years of weapons production. Leaks are suspected in a significant number of tanks. The probable modes of corrosion failures are reported to be localized corrosion (e.g. nitrate stress corrosion cracking and pitting). The use of electrochemical noise (EN) for the monitoring and detection of localized corrosion processes has received considerable attention and application over the last several years. Proof of principle laboratory tests were conducted to verify the capability of EN evaluation to detect localized corrosion and to compare the predictions of general corrosion obtained from EN with those derived from other sources. Simple, pre-fabricated flat and U-bend specimens of steel alloys A516-Grade 60 (UNS K02100) and A537-CL 1 (UNS K02400) were immersed in temperature controlled simulated waste solutions. The simulated waste solution was either 5M NaNO 3 with 0.3M NaOH at 90 C or 11M NaNO 3 with 0.15M NaOH at 95 C. The electrochemical noise activity from the specimens was monitored and recorded for periods ranging between 140 and 240 hours. At the end of each test period, the specimens were metallographically examined to correlated EN data with corrosion damage

  12. Angalasut, an education and outreach project to create a bridge between scientists, local population in Greenland and the general public

    Science.gov (United States)

    Bourgain, Pascaline

    2015-04-01

    Bridging Science and Society has now become a necessity for scientists to develop new partnerships with local communities and to raise the public interest for scientific activities. The French-Greenlandic educational project called "Angalasut" reflects this desire to create a bridge between science, local people and the general public. This program was set up on the 2012-2013 school year, as part of an international scientific program dedicated to study the interactions between the ocean and glaciers on the western coast of Greenland, in the Uummannaq fjord. Greenlandic and French school children were involved in educational activities, in classrooms and out on the field, associated with the scientific observations conducted in Greenland (glacier flow, ocean chemical composition and circulation, instrumentation...). In Greenland, the children had the opportunity to come on board the scientific sailing boat, and in France, several meetings were organized between the children and the scientists of the expedition. In the small village of Ikerasak, the children interviewed Elders about sea ice evolution in the area. These activities, coupled to the organization of public conferences and to the creation of a trilingual website of the project (French, Greenlandic, English) aimed at explaining why scientists come to study Greenland environment. This was the opportunity for scientists to discuss with villagers who could testify on their changing environment over the past decades. A first step toward a future collaboration between scientists and villagers that would deserve further development... The project Angalasut was also the opportunity for Greenlandic and French school children to exchange about their culture and their environment through Skype communications, the exchange of mails (drawings, shells...), the creation of a society game about European fauna and flora... A meeting in France between the two groups of children is considered, possibly in summer 2015

  13. Maximally Localized States and Quantum Corrections of Black Hole Thermodynamics in the Framework of a New Generalized Uncertainty Principle

    International Nuclear Information System (INIS)

    Zhang, Shao-Jun; Miao, Yan-Gang; Zhao, Ying-Jie

    2015-01-01

    As a generalized uncertainty principle (GUP) leads to the effects of the minimal length of the order of the Planck scale and UV/IR mixing, some significant physical concepts and quantities are modified or corrected correspondingly. On the one hand, we derive the maximally localized states—the physical states displaying the minimal length uncertainty associated with a new GUP proposed in our previous work. On the other hand, in the framework of this new GUP we calculate quantum corrections to the thermodynamic quantities of the Schwardzschild black hole, such as the Hawking temperature, the entropy, and the heat capacity, and give a remnant mass of the black hole at the end of the evaporation process. Moreover, we compare our results with that obtained in the frameworks of several other GUPs. In particular, we observe a significant difference between the situations with and without the consideration of the UV/IR mixing effect in the quantum corrections to the evaporation rate and the decay time. That is, the decay time can greatly be prolonged in the former case, which implies that the quantum correction from the UV/IR mixing effect may give rise to a radical rather than a tiny influence to the Hawking radiation.

  14. Generalized Fragility Relationships with Local Site Conditions for Probabilistic Performance-based Seismic Risk Assessment of Bridge Inventories

    Directory of Open Access Journals (Sweden)

    Sivathayalan S.

    2012-01-01

    Full Text Available The current practice of detailed seismic risk assessment cannot be easily applied to all the bridges in a large transportation networks due to limited resources. This paper presents a new approach for seismic risk assessment of large bridge inventories in a city or national bridge network based on the framework of probabilistic performance based seismic risk assessment. To account for the influences of local site effects, a procedure to generate site-specific hazard curves that includes seismic hazard microzonation information has been developed for seismic risk assessment of bridge inventories. Simulated ground motions compatible with the site specific seismic hazard are used as input excitations in nonlinear time history analysis of representative bridges for calibration. A normalizing procedure to obtain generalized fragility relationships in terms of structural characteristic parameters of bridge span and size and longitudinal and transverse reinforcement ratios is presented. The seismic risk of bridges in a large inventory can then be easily evaluated using the normalized fragility relationships without the requirement of carrying out detailed nonlinear time history analysis.

  15. The Surface Energy Balance at Local and Regional Scales-A Comparison of General Circulation Model Results with Observations.

    Science.gov (United States)

    Garratt, J. R.; Krummel, P. B.; Kowalczyk, E. A.

    1993-06-01

    Aspects of the mean monthly energy balance at continental surfaces are examined by appeal to the results of general circulation model (GCM) simulations, climatological maps of surface fluxes, and direct observations. Emphasis is placed on net radiation and evaporation for (i) five continental regions (each approximately 20°×150°) within Africa, Australia, Eurasia, South America, and the United States; (ii) a number of continental sites in both hemispheres. Both the mean monthly values of the local and regional fluxes and the mean monthly diurnal cycles of the local fluxes are described. Mostly, GCMs tend to overestimate the mean monthly levels of net radiation by about 15% -20% on an annual basis, for observed annual values in the range 50 to 100 Wm2. This is probably the result of several deficiencies, including (i) continental surface albedos being undervalued in a number of the models, resulting in overestimates of the net shortwave flux at the surface (though this deficiency is steadily being addressed by modelers); (ii) incoming shortwave fluxes being overestimated due to uncertainties in cloud schemes and clear-sky absorption; (iii) land-surface temperatures being under-estimated resulting in an underestimate of the outgoing longwave flux. In contrast, and even allowing for the poor observational base for evaporation, there is no obvious overall bias in mean monthly levels of evaporation determined in GCMS, with one or two exceptions. Rather, and far more so than with net radiation, there is a wide range in values of evaporation for all regions investigated. For continental regions and at times of the year of low to moderate rainfall, there is a tendency for the simulated evaporation to be closely related to the precipitation-this is not surprising. In contrast, for regions where there is sufficient or excessive rainfall, the evaporation tends to follow the behavior of the net radiation. Again, this is not surprising given the close relation between

  16. Non-healing foot ulcers in diabetic patients: general and local interfering conditions and management options with advanced wound dressings.

    Science.gov (United States)

    Uccioli, Luigi; Izzo, Valentina; Meloni, Marco; Vainieri, Erika; Ruotolo, Valeria; Giurato, Laura

    2015-04-01

    Medical knowledge about wound management has improved as recent studies have investigated the healing process and its biochemical background. Despite this, foot ulcers remain an important clinical problem, often resulting in costly, prolonged treatment. A non-healing ulcer is also a strong risk factor for major amputation. Many factors can interfere with wound healing, including the patient's general health status (i.e., nutritional condition indicated by albumin levels) or drugs such as steroids that can interfere with normal healing. Diabetic complications (i.e., renal insufficiency) may delay healing and account for higher amputation rates observed in diabetic patients under dialysis treatment. Wound environment (e.g., presence of neuropathy, ischaemia, and infection) may significantly influence healing by interfering with the physiological healing cascade and adding local release of factors that may worsen the wound. The timely and well-orchestrated release of factors regulating the healing process, observed in acute wounds, is impaired in non-healing wounds that are blocked in a chronic inflammatory phase without progressing to healing. This chronic phase is characterised by elevated protease activity (EPA) of metalloproteinases (MMPs) and serine proteases (e.g., human neutrophil elastase) that interfere with collagen synthesis, as well as growth factor release and action. EPA (mainly MMP 9, MMP-8 and elastase) and inflammatory factors present in the wound bed (such as IL-1, IL-6, and TNFa) account for the catabolic state of non-healing ulcers. The availability of wound dressings that modulate EPA has added new therapeutic options for treating non-healing ulcers. The literature confirms advantages obtained by reducing protease activity in the wound bed, with better outcomes achieved by using these dressings compared with traditional ones. New technologies also allow a physician to know the status of the wound bed environment, particularly EPA, in a clinical

  17. Modeling the dynamics of multipartite quantum systems created departing from two-level systems using general local and non-local interactions

    Science.gov (United States)

    Delgado, Francisco

    2017-12-01

    Quantum information is an emergent area merging physics, mathematics, computer science and engineering. To reach its technological goals, it is requiring adequate approaches to understand how to combine physical restrictions, computational approaches and technological requirements to get functional universal quantum information processing. This work presents the modeling and the analysis of certain general type of Hamiltonian representing several physical systems used in quantum information and establishing a dynamics reduction in a natural grammar for bipartite processing based on entangled states.

  18. Local realism versus quantum theory: Violation of the generalized spin-s Bell inequalities for a set of three distinct axes

    International Nuclear Information System (INIS)

    Ardehali, M.

    1990-01-01

    Some simple inequalities which demonstrate the incompatibility of local realism with quantum theory are derived. They establish, for the first time, necessary conditions for violation of the generalized spin-s Bell inequalities for a set of three distinct noncoplanar axes. For s=1/2, however, these inequalities are equivalent to Wigner's results, thus giving necessary and sufficient conditions

  19. Intrinsic-density functionals

    International Nuclear Information System (INIS)

    Engel, J.

    2007-01-01

    The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham procedure slightly to evaluate the mean-field approximation to the functional, and carefully describe the construction of the leading corrections for a system of fermions in one dimension with a spin-degeneracy equal to the number of particles N. Despite the fact that the corrections are complicated and nonlocal, we are able to construct a local Skyrme-like intrinsic-density functional that, while different from the exact functional, shares with it a minimum value equal to the exact ground-state energy at the exact ground-state intrinsic density, to next-to-leading order in 1/N. We briefly discuss implications for real Skyrme functionals

  20. Toxicidad sistémica por anestésicos locales: consideraciones generales, prevención y manejo

    OpenAIRE

    Ricardo Sergio Fuentes Henríquez; Ian Javier Molina Paolini; José Ignacio Contreras Castilla; Claudio Enrique Nazar Jara

    2017-01-01

    La administración de anestésicos locales se lleva a cabo en distintos escenarios clínicos y por diferentes profesionales de la salud, principalmente, médicos y odontólogos. Su uso está asociado a complicaciones de baja frecuencia como edema, urticaria y dermatitis, pero la intoxicación por anestésicos locales puede ser fatal. La presentación clínica de esta complicación es muy variable y abarca un gran espectro de síntomas relacionados principalmente con la toxicidad neurológica y cardiovascu...

  1. 28 CFR 30.7 - How does the Attorney General communicate with state and local officials concerning the...

    Science.gov (United States)

    2010-07-01

    ... Judicial Administration DEPARTMENT OF JUSTICE INTERGOVERNMENTAL REVIEW OF DEPARTMENT OF JUSTICE PROGRAMS... process under § 30.6, the Attorney General, to the extent permitted by law: (1) Uses the state process to...

  2. Generalized Superconductivity. Generalized Levitation

    International Nuclear Information System (INIS)

    Ciobanu, B.; Agop, M.

    2004-01-01

    In the recent papers, the gravitational superconductivity is described. We introduce the concept of generalized superconductivity observing that any nongeodesic motion and, in particular, the motion in an electromagnetic field, can be transformed in a geodesic motion by a suitable choice of the connection. In the present paper, the gravitoelectromagnetic London equations have been obtained from the generalized Helmholtz vortex theorem using the generalized local equivalence principle. In this context, the gravitoelectromagnetic Meissner effect and, implicitly, the gravitoelectromagnetic levitation are given. (authors)

  3. Assessment of density-functional approximations: Long-range correlations and self-interaction effects

    International Nuclear Information System (INIS)

    Jung, J.; Alvarellos, J.E.; Garcia-Gonzalez, P.; Godby, R.W.

    2004-01-01

    The complex nature of electron-electron correlations is made manifest in the very simple but nontrivial problem of two electrons confined within a sphere. The description of highly nonlocal correlation and self-interaction effects by widely used local and semilocal exchange-correlation energy density functionals is shown to be unsatisfactory in most cases. Even the best such functionals exhibit significant errors in the Kohn-Sham potentials and density profiles

  4. Beyond the Random Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations

    OpenAIRE

    Ren, Xinguo; Rinke, Patrick; Tkatchenko, Alexandre; Scheffler, Matthias

    2010-01-01

    The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density-functional theory. However, the standard RPA practice-evaluating both the EX and the RPA correlation energies using Kohn-Sham (KS) orbitals from local or semilocal exchange-correlation functionals-leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior ca...

  5. Dyson Orbitals, Quasi-Particle effects and Compton scattering

    OpenAIRE

    Barbiellini, B.; Bansil, A.

    2004-01-01

    Dyson orbitals play an important role in understanding quasi-particle effects in the correlated ground state of a many-particle system and are relevant for describing the Compton scattering cross section beyond the frameworks of the impulse approximation (IA) and the independent particle model (IPM). Here we discuss corrections to the Kohn-Sham energies due to quasi-particle effects in terms of Dyson orbitals and obtain a relatively simple local form of the exchange-correlation energy. Illust...

  6. General Anesthesia versus Local Anesthesia in StereotaXY (GALAXY) for Parkinson's disease: study protocol for a randomized controlled trial

    NARCIS (Netherlands)

    Holewijn, R. A.; Verbaan, D.; de Bie, R. M. A.; Schuurman, P. R.

    2017-01-01

    Background: The aim of the study is to investigate if deep brain stimulation (DBS) in the subthalamic nucleus (STN) for Parkinson's disease (PD) under general anesthesia further improves outcome by lessening postoperative cognitive, mood, and behavioral adverse effects; shorten surgical time and

  7. Local and General Monitoring of Forni Glacier (italian Alps) Using Multi-Platform Structure-From Photogrammetry

    Science.gov (United States)

    Scaioni, M.; Corti, M.; Diolaiuti, G.; Fugazza, D.; Cernuschi, M.

    2017-09-01

    Experts from the University of Milan have been investigating Forni Glacier in the Italian alps for decades, resulting in the archive of a cumbersome mass of observed data. While the analysis of archive maps, medium resolution satellite images and DEM's may provide an overview of the long-term processes, the application of close-range sensing techniques offers the unprecedented opportunity to operate a 4D reconstruction of the glacier geometry at both global and local levels. In the latest years the availability of high-resolution DEM's from stereo-photogrammetry (2007) and UAV-photogrammetry (2014 and 2016) has allowed an improved analysis of the glacier ice-mass balance within time. During summer 2016 a methodology to record the local disruption processes has been investigated. The presence of vertical and sub-vertical surfaces has motivated the use of Structure-from-Motion Photogrammetry from ground-based stations, which yielded results comparable to the ones achieved using a long-range terrestrial laser scanner. This technique may be assumed as benchmarking for accuracy assessment, but is more difficult to be operated in high-mountain areas. Nevertheless, the measurement of GCP's for the terrestrial photogrammetric project has revealed to be a complex task, involving the need of a total station a GNSS. The effect of network geometry on the final output has also been investigated for SfM-Photogrammetry, considering the severe limitations implied in the Alpine environment.

  8. LOCAL AND GENERAL MONITORING OF FORNI GLACIER (ITALIAN ALPS USING MULTI-PLATFORM STRUCTURE-FROM-MOTION PHOTOGRAMMETRY

    Directory of Open Access Journals (Sweden)

    M. Scaioni

    2017-09-01

    Full Text Available Experts from the University of Milan have been investigating Forni Glacier in the Italian alps for decades, resulting in the archive of a cumbersome mass of observed data. While the analysis of archive maps, medium resolution satellite images and DEM’s may provide an overview of the long-term processes, the application of close-range sensing techniques offers the unprecedented opportunity to operate a 4D reconstruction of the glacier geometry at both global and local levels. In the latest years the availability of high-resolution DEM's from stereo-photogrammetry (2007 and UAV-photogrammetry (2014 and 2016 has allowed an improved analysis of the glacier ice-mass balance within time. During summer 2016 a methodology to record the local disruption processes has been investigated. The presence of vertical and sub-vertical surfaces has motivated the use of Structure-from-Motion Photogrammetry from ground-based stations, which yielded results comparable to the ones achieved using a long-range terrestrial laser scanner. This technique may be assumed as benchmarking for accuracy assessment, but is more difficult to be operated in high-mountain areas. Nevertheless, the measurement of GCP’s for the terrestrial photogrammetric project has revealed to be a complex task, involving the need of a total station a GNSS. The effect of network geometry on the final output has also been investigated for SfM-Photogrammetry, considering the severe limitations implied in the Alpine environment.

  9. Watching excitons move: the time-dependent transition density matrix

    Science.gov (United States)

    Ullrich, Carsten

    2012-02-01

    Time-dependent density-functional theory allows one to calculate excitation energies and the associated transition densities in principle exactly. The transition density matrix (TDM) provides additional information on electron-hole localization and coherence of specific excitations of the many-body system. We have extended the TDM concept into the real-time domain in order to visualize the excited-state dynamics in conjugated molecules. The time-dependent TDM is defined as an implicit density functional, and can be approximately obtained from the time-dependent Kohn-Sham orbitals. The quality of this approximation is assessed in simple model systems. A computational scheme for real molecular systems is presented: the time-dependent Kohn-Sham equations are solved with the OCTOPUS code and the time-dependent Kohn-Sham TDM is calculated using a spatial partitioning scheme. The method is applied to show in real time how locally created electron-hole pairs spread out over neighboring conjugated molecular chains. The coupling mechanism, electron-hole coherence, and the possibility of charge separation are discussed.

  10. Results on the gravity of quantum Fermi pressure of localized matter: A new test of general relativity

    International Nuclear Information System (INIS)

    Unnikrishnan, C.S.; Gillies, G.T.

    2006-01-01

    Recently Ehlers, Ozsvath, and Schucking discussed whether pressure contributes to active gravitational mass as required by general relativity. They pointed out that there is no experimental information on this available, though precision measurement of the gravitational constant should provide a test of this foundational aspect of gravity. We had used a similar argument earlier to test the contribution of leptons to the active gravitational mass. In this paper we use the result from the Zuerich gravitational constant experiment to provide the first adequate experimental input regarding the active gravitational mass of Fermi pressure. Apart from confirming the equality of the passive and active gravitational roles of the pressure term in general relativity within an accuracy of 5%, our results are consistent with the theoretical expectation of the cancellation of the gravity of pressure by the gravity of the surface tension of confined matter. This result on the active gravitational mass of the quantum zero-point Fermi pressure in the atomic nucleus is also interesting from the point of view of studying the interplay between quantum physics and classical gravity

  11. Sharing our stories. Using an online encyclopaedia as the basis for a general education module on local history, creative writing and social justice

    Directory of Open Access Journals (Sweden)

    Graham Stewart

    2013-03-01

    Full Text Available Reading can ignite the narrative imagination of the first-year university student, provoking an exploration of cultural diversity, social justice and identity. Novels, plays, poetry and short stories can engage the reader more deeply than factual studies, and engender a thoughtful, responsive and responsible attitude towards society. A sense of social justice is fundamental to the development of good citizenship, and it has been argued that the study of creative writing, especially that which is embedded in local and regional history, provides a sound scaffolding for student learning experiences though related writing activities and debate. Online literary and historical encyclopaedias can provide an ideal information landscape for the development of learning modules that focus on local literature. A structured e-learning module may build on such online sources by assisting the student to navigate the abundant references and discover materials that may be probed more deeply through reading assignments, writing tasks and discussion. This paper presents a case study of the design and development of a general education learning module – “Sharing our stories” – intended to provide students with enriching encounters with local literature while advancing their academic reading and writing skills. The module draws on the content of the Encyclopaedia of South African Arts, Culture and Heritage (ESAACH which plays an integral part as a springboard to the exploration of local writing.

  12. A Fast Parallel Algorithm for Selected Inversion of Structured Sparse Matrices with Application to 2D Electronic Structure Calculations

    International Nuclear Information System (INIS)

    Lin Lin; Chao Yang; Jiangfeng Lu; Lexing Ying; Weinan, E.

    2009-01-01

    We present an efficient parallel algorithm and its implementation for computing the diagonal of H -1 where H is a 2D Kohn-Sham Hamiltonian discretized on a rectangular domain using a standard second order finite difference scheme. This type of calculation can be used to obtain an accurate approximation to the diagonal of a Fermi-Dirac function of H through a recently developed pole-expansion technique LinLuYingE2009. The diagonal elements are needed in electronic structure calculations for quantum mechanical systems HohenbergKohn1964, KohnSham 1965,DreizlerGross1990. We show how elimination tree is used to organize the parallel computation and how synchronization overhead is reduced by passing data level by level along this tree using the technique of local buffers and relative indices. We analyze the performance of our implementation by examining its load balance and communication overhead. We show that our implementation exhibits an excellent weak scaling on a large-scale high performance distributed parallel machine. When compared with standard approach for evaluating the diagonal a Fermi-Dirac function of a Kohn-Sham Hamiltonian associated a 2D electron quantum dot, the new pole-expansion technique that uses our algorithm to compute the diagonal of (H-z i I) -1 for a small number of poles z i is much faster, especially when the quantum dot contains many electrons.

  13. A Fast Parallel Algorithm for Selected Inversion of Structured Sparse Matrices with Application to 2D Electronic Structure Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Lin; Yang, Chao; Lu, Jiangfeng; Ying, Lexing; E, Weinan

    2009-09-25

    We present an efficient parallel algorithm and its implementation for computing the diagonal of $H^-1$ where $H$ is a 2D Kohn-Sham Hamiltonian discretized on a rectangular domain using a standard second order finite difference scheme. This type of calculation can be used to obtain an accurate approximation to the diagonal of a Fermi-Dirac function of $H$ through a recently developed pole-expansion technique \\cite{LinLuYingE2009}. The diagonal elements are needed in electronic structure calculations for quantum mechanical systems \\citeHohenbergKohn1964, KohnSham 1965,DreizlerGross1990. We show how elimination tree is used to organize the parallel computation and how synchronization overhead is reduced by passing data level by level along this tree using the technique of local buffers and relative indices. We analyze the performance of our implementation by examining its load balance and communication overhead. We show that our implementation exhibits an excellent weak scaling on a large-scale high performance distributed parallel machine. When compared with standard approach for evaluating the diagonal a Fermi-Dirac function of a Kohn-Sham Hamiltonian associated a 2D electron quantum dot, the new pole-expansion technique that uses our algorithm to compute the diagonal of $(H-z_i I)^-1$ for a small number of poles $z_i$ is much faster, especially when the quantum dot contains many electrons.

  14. Generalized Energy Flow Analysis Considering Electricity Gas and Heat Subsystems in Local-Area Energy Systems Integration

    Directory of Open Access Journals (Sweden)

    Jiaqi Shi

    2017-04-01

    Full Text Available To alleviate environmental pollution and improve the efficient use of energy, energy systems integration (ESI—covering electric power systems, heat systems and natural gas systems—has become an important trend in energy utilization. The traditional power flow calculation method, with the object as the power system, will prove difficult in meeting the requirements of the coupled energy flow analysis. This paper proposes a generalized energy flow (GEF analysis method which is suitable for an ESI containing electricity, heat and gas subsystems. First, the models of electricity, heat, and natural gas networks in the ESI are established. In view of the complexity of the conventional method to solve the gas network including the compressor, an improved practical equivalent method was adopted based on different control modes. On this basis, a hybrid method combining homotopy and the Newton-Raphson algorithm was executed to compute the nonlinear equations of GEF, and the Jacobi matrix reflecting the coupling relationship of multi-energy was derived considering the grid connected mode and island modes of the power system in the ESI. Finally, the validity of the proposed method in multi-energy flow calculation and the analysis of interacting characteristics was verified using practical cases.

  15. Electromagnetic scattering and emission by a fixed multi-particle object in local thermal equilibrium: General formalism.

    Science.gov (United States)

    Mishchenko, Michael I

    2017-10-01

    The majority of previous studies of the interaction of individual particles and multi-particle groups with electromagnetic field have focused on either elastic scattering in the presence of an external field or self-emission of electromagnetic radiation. In this paper we apply semi-classical fluctuational electrodynamics to address the ubiquitous scenario wherein a fixed particle or a fixed multi-particle group is exposed to an external quasi-polychromatic electromagnetic field as well as thermally emits its own electromagnetic radiation. We summarize the main relevant axioms of fluctuational electrodynamics, formulate in maximally rigorous mathematical terms the general scattering-emission problem for a fixed object, and derive such fundamental corollaries as the scattering-emission volume integral equation, the Lippmann-Schwinger equation for the dyadic transition operator, the multi-particle scattering-emission equations, and the far-field limit. We show that in the framework of fluctuational electrodynamics, the computation of the self-emitted component of the total field is completely separated from that of the elastically scattered field. The same is true of the computation of the emitted and elastically scattered components of quadratic/bilinear forms in the total electromagnetic field. These results pave the way to the practical computation of relevant optical observables.

  16. Nonlinear electron-density distribution around point defects in simple metals. I. Formulation

    International Nuclear Information System (INIS)

    Gupta, A.K.; Jena, P.; Singwi, K.S.

    1978-01-01

    Modification, which is exact in the limit of long wavelength, of the nonlinear theory of Sjoelander and Stott of electron distribution around point defects is given. This modification consists in writing a nonlinear integral equations for the Fourier transform γ 12 (q) of the induced charge density surrounding the point defect, which includes a term involving the density derivative of γ 12 (q). A generalization of the Pauli-Feynman coupling-constant-integration method, together with the Kohn-Sham formalism, is used to exactly determine the coefficient of this derivative term in the long-wavelength limit. The theory is then used to calculate electron-density profiles around a vacancy, an eight-atom void, and a point ion. The results are compared with those of (i) a linear theory, (ii) Sjoelander-Stott theory, and (iii) a fully self-consistent calculation based on the density-functional formalism of Kohn and Sham. It is found that in the case of a vacancy, the results of the present theory are in very good agreement with those based on Kohn-Sham formalism, whereas in the case of a singular attractive potential of a proton, the results are quite poor in the vicinity of the proton, but much better for larger distances. A critical discussion of the theory vis a vis the Kohn-Sham formalism is also given. Some applications of the theory are pointed out

  17. Locally Finite Root Supersystems

    OpenAIRE

    Yousofzadeh, Malihe

    2013-01-01

    We introduce the notion of locally finite root supersystems as a generalization of both locally finite root systems and generalized root systems. We classify irreducible locally finite root supersystems.

  18. Comparison of ultrasound guided transversus abdominis plane block versus local wound infiltration for post operative analgesia in patients undergoing gynaecological surgery under general anaesthesia.

    Science.gov (United States)

    Ranjit, S; Shrestha, S K

    2014-01-01

    Transversus abdominis plane block has been recently developed as a part of multimodal post operative analgesic techniques. We compared the analgesic efficacy of this technique with local bupivacaine infiltration in patients undergoing gynaecological surgeries with pfannenstiel incision and lower midline incision under general anaesthesia. To evaluate the efficacy of ultrasound guided transversus abdominis plane block for postoperative analgesia. Patients were randomly allocated to three groups: control group (n=15), transversus abdominis plane block group (n=15), who received bilateral transversus abdominis plane blockwith 0.25% bupivacaine, and local infiltration group (n=15), who received local wound infiltration with 0.25% bupivacaine at the end of surgery. All patients received intramuscular diclofenac 12 hourly and intravenous tramadol SOS in the postoperative period. Visual analogue scores for pain were assessed at 1,2,4,8,12 and 24 hours postoperatively and these were compared between the three groups. Average tramadol consumption in 24 hours were also compared among the three groups. Data were subjected to univariate ANOVA test and chi-square test. Level of significance was set at 0.05. Visual analogue scores were significantly less in transversus abdominis plane block group and effect lasted up to 12 hours at rest postoperatively and 8 hours during cough and movement. Bilateral Transversus abdominis plane block was effective in reducing postoperative pain scores for 8 to 12 hours postoperatively. This block was also successful in reducing postoperative opioid requirement.

  19. Local food:

    DEFF Research Database (Denmark)

    Sundbo, Donna Isabella Caroline

    2013-01-01

    are identified and then categorised according to whether they pertain to the food product itself or the production methods and facilities and whether they describe physical or social properties of local food. From this a model with four categories is developed. It is found that properties of the product are more......Recently there has been more focus on food in general and local food in particular. But what is local food? And what are the perceptions of this concept according to theory and to providers and consumers of local food? This article first summarises and compares three different theoretical...... perspectives on local food, namely experience economy, local food systems and what is termed pro-industrialism. These have differing and sometimes opposite conceptualisations and aims for the concept of local food. Using the perspective of experience economy as theoretical background, the concept of local food...

  20. Electrochemical Noise Sensors for Detection of Localized and General Corrosion of Natural Gas Transmission Pipelines. Final Report for the Period July 2001-October 2002

    Energy Technology Data Exchange (ETDEWEB)

    Bullard, Sophie J.; Covino, Jr., Bernard S.; Russell, James H.; Holcomb, Gordon R.; Cramer, Stephen D.; Ziomek-Moroz, Margaret

    2002-12-01

    The U.S. Department of Energy, National Energy Technology Laboratory funded a Natural Gas Infrastructure Reliability program directed at increasing and enhancing research and development activities in topics such as remote leak detection, pipe inspection, and repair technologies and materials. The Albany Research Center (ARC), U.S. Department of Energy was funded to study the use of electrochemical noise sensors for detection of localized and general corrosion of natural gas transmission pipelines. As part of this, ARC entered into a collaborative effort with the corrosion sensor industry to demonstrate the capabilities of commercially available remote corrosion sensors for use with the Nation's Gas Transmission Pipeline Infrastructure needs. The goal of the research was to develop an emerging corrosion sensor technology into a monitor for the type and degree of corrosion occurring at key locations in gas transmission pipelines.

  1. Comparison of the effects of millimeter wave irradiation, general bath heating, and localized heating on neuronal activity in the leech ganglion

    Science.gov (United States)

    Romanenko, Sergii; Siegel, Peter H.; Wagenaar, Daniel A.; Pikov, Victor

    2013-02-01

    The use of electrically-induced neuromodulation has grown in importance in the treatment of multiple neurological disorders such as Parkinson's disease, dystonia, epilepsy, chronic pain, cluster headaches and others. While electrical current can be applied locally, it requires placing stimulation electrodes in direct contact with the neural tissue. Our goal is to develop a method for localized application of electromagnetic energy to the brain without direct tissue contact. Toward this goal, we are experimenting with the wireless transmission of millimeter wave (MMW) energy in the 10-100 GHz frequency range, where penetration and focusing can be traded off to provide non-contact irradiation of the cerebral cortex. Initial experiments have been conducted on freshly-isolated leech ganglia to evaluate the real-time changes in the activity of individual neurons upon exposure to the MMW radiation. The initial results indicate that low-intensity MMWs can partially suppress the neuronal activity. This is in contrast to general bath heating, which had an excitatory effect on the neuronal activity. Further studies are underway to determine the changes in the state of the membrane channels that might be responsible for the observed neuromodulatory effects.

  2. pLoc-mHum: predict subcellular localization of multi-location human proteins via general PseAAC to winnow out the crucial GO information.

    Science.gov (United States)

    Cheng, Xiang; Xiao, Xuan; Chou, Kuo-Chen

    2018-05-01

    For in-depth understanding the functions of proteins in a cell, the knowledge of their subcellular localization is indispensable. The current study is focused on human protein subcellular location prediction based on the sequence information alone. Although considerable efforts have been made in this regard, the problem is far from being solved yet. Most existing methods can be used to deal with single-location proteins only. Actually, proteins with multi-locations may have some special biological functions that are particularly important for both basic research and drug design. Using the multi-label theory, we present a new predictor called 'pLoc-mHum' by extracting the crucial GO (Gene Ontology) information into the general PseAAC (Pseudo Amino Acid Composition). Rigorous cross-validations on a same stringent benchmark dataset have indicated that the proposed pLoc-mHum predictor is remarkably superior to iLoc-Hum, the state-of-the-art method in predicting the human protein subcellular localization. To maximize the convenience of most experimental scientists, a user-friendly web-server for the new predictor has been established at http://www.jci-bioinfo.cn/pLoc-mHum/, by which users can easily get their desired results without the need to go through the complicated mathematics involved. xcheng@gordonlifescience.org. Supplementary data are available at Bioinformatics online.

  3. Generalized localization for the double trigonometric Fourier series and the Walsh-Fourier series of functions in L log +L log + log +L

    International Nuclear Information System (INIS)

    Bloshanskaya, S K; Bloshanskii, I L; Roslova, T Y

    1998-01-01

    For an arbitrary open set Ω subset of I 2 =[0,1) 2 and an arbitrary function f element of L log + L log + log + L(I 2 ) such that f=0 on Ω the double Fourier series of f with respect to the trigonometric system Ψ=E and the Walsh-Paley system Ψ=W is shown to converge to zero (over rectangles) almost everywhere on Ω. Thus, it is proved that generalized localization almost everywhere holds on arbitrary open subsets of the square I 2 for the double trigonometric Fourier series and the Walsh-Fourier series of functions in the class L log + L log + log + L (in the case of summation over rectangles). It is also established that such localization breaks down on arbitrary sets that are not dense in I 2 , in the classes Φ Ψ (L)(I 2 ) for the orthonormal system Ψ=E and an arbitrary function such that Φ E (u)=o(u log + log + u) as u→∞ or for Φ W (u)=u( log + log + u) 1-ε , 0<ε<1

  4. Effect of double bonds on the conducting properties of ciguatoxin 3C and tetrahydropyrane-based polymers: a theoretical study.

    Science.gov (United States)

    Matus, Myrna H; Garza, Jorge; Galván, Marcelo

    2006-01-26

    The electronic structure of the ciguatoxin 3C is analyzed through the Kohn-Sham model by using two different kinds of basis sets: localized basis set (Gaussian functions) and nonlocalized basis set (plane wave functions). With the localized basis functions, two approximations are used for the exchange-correlation functional: the local density approximation and the generalized gradient approximation. With the nonlocalized basis set, just the local density approximation is used. The energy gap, obtained from the frontier molecular orbitals, for this molecule predicts that this system is a semiconductor, even when the number of double bonds is increased inside the structure. However, as large molecules built with the basic unit--the tetrahydropyrane--of the ciguatoxin 3C are found in nature, it suggests studying the gap in polymeric systems built with the basic unit of this molecule. It is demonstrated that the presence of double bonds reduces considerably the gap, indicating the possibility of forming conducting materials by introducing double bonds in this kind of molecular systems. Thus, molecules strongly linked with biological systems can be used as precursor to build electric conducting systems.

  5. Efficient exact-exchange time-dependent density-functional theory methods and their relation to time-dependent Hartree-Fock.

    Science.gov (United States)

    Hesselmann, Andreas; Görling, Andreas

    2011-01-21

    A recently introduced time-dependent exact-exchange (TDEXX) method, i.e., a response method based on time-dependent density-functional theory that treats the frequency-dependent exchange kernel exactly, is reformulated. In the reformulated version of the TDEXX method electronic excitation energies can be calculated by solving a linear generalized eigenvalue problem while in the original version of the TDEXX method a laborious frequency iteration is required in the calculation of each excitation energy. The lowest eigenvalues of the new TDEXX eigenvalue equation corresponding to the lowest excitation energies can be efficiently obtained by, e.g., a version of the Davidson algorithm appropriate for generalized eigenvalue problems. Alternatively, with the help of a series expansion of the new TDEXX eigenvalue equation, standard eigensolvers for large regular eigenvalue problems, e.g., the standard Davidson algorithm, can be used to efficiently calculate the lowest excitation energies. With the help of the series expansion as well, the relation between the TDEXX method and time-dependent Hartree-Fock is analyzed. Several ways to take into account correlation in addition to the exact treatment of exchange in the TDEXX method are discussed, e.g., a scaling of the Kohn-Sham eigenvalues, the inclusion of (semi)local approximate correlation potentials, or hybrids of the exact-exchange kernel with kernels within the adiabatic local density approximation. The lowest lying excitations of the molecules ethylene, acetaldehyde, and pyridine are considered as examples.

  6. Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

    International Nuclear Information System (INIS)

    Zhou, Yongxi; Ernzerhof, Matthias; Bahmann, Hilke

    2015-01-01

    Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, various interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials

  7. Comparison of general health status, myocardial infarction, obesity, diabetes, and fruit and vegetable intake between immigrant Pakistani population in the Netherlands and the local Amsterdam population.

    Science.gov (United States)

    Raza, Qaisar; Nicolaou, Mary; Dijkshoorn, Henriëtte; Seidell, Jacob C

    2017-12-01

    South Asians living in Western countries have shown higher prevalence of cardiovascular disease and related non-communicable diseases as compared to the local populations. The aim of this study was to compare the general health status and prevalence of myocardial infarction (MI), diabetes, high blood pressure, overweight, obesity, and fruit and vegetable intake between Pakistani immigrants in the Netherlands and local Amsterdam population. A health survey was conducted in 2012-2013 among Pakistanis in the Netherlands. Results were compared with a health survey conducted among inhabitants of Amsterdam in 2012. One hundred and fifty-four Pakistanis from four big cities of the Netherlands and 7218 inhabitants of Amsterdam participated. The data for Amsterdam population were weighed on the basis of age, gender, city district, marital status, ethnicity and income level while the data for Pakistanis were weighed on the basis of age and gender to make both data-sets representative of their general population. Pakistanis reported a high prevalence of MI (3.3%), diabetes (11.4%), high blood pressure (14.4%), overweight (35.5%) and obesity (18.5%) while Amsterdam population reported the prevalence as 2.5% for MI, 6.8% for diabetes, 15.3% for high blood pressure, 28.1% for overweight and 11.1% for obesity. Pakistanis had a significantly higher level of MI (OR = 2.71; 95% CI: 1.19-6.14), diabetes (OR = 4.41; 95% CI: 2.66-7.33) and obesity (OR = 2.51; 95% CI: 1.53-4.12) after controlling for age, sex and educational level with Amsterdam population as the reference group. Pakistanis showed a higher intake of fruit and fruit juice as compared to Amsterdam population though the latter showed a higher intake of cooked vegetables. Higher prevalence of MI, diabetes and obesity among Pakistanis than Amsterdam population indicates the need for health scientists and policy-makers to develop interventions for tackling non-communicable diseases and its determinants among

  8. Comparative Assessment of Oral Health Related Quality of Life of Children Before and After Full Mouth Rehabilitation under General Anaesthesia and Local Anaesthesia.

    Science.gov (United States)

    Rane, Jaai Vinod; Winnier, Jasmin; Bhatia, Rupinder

    2017-01-01

    Early Childhood Caries (ECC) is an aggressive form of caries in a child who is 71 months of age or younger. If the child is cooperative, the treatment may be completed under Local Anaesthesia (LA). General Anaesthesia (GA) is considered if the child is uncooperative, medically compromised or if the parents are unable to return for regular visits and requests treatment under GA. Improved Oral health Related Quality of Life (OHRQoL) has been reported after dental treatment under GA. To assess and compare the improvements in OHRQoL of children who have undergone dental treatment under GA or LA. To study the preoperative severity of events that may prompt the parents to consider treatment under GA. Parents of paediatric patients who had to undergo full mouth rehabilitation under GA and LA were selected for this study. Parents were given a questionnaire to evaluate OHRQoL of children before and after completion of treatment. Preoperative and postoperative assessments were analyzed using paired t-test. Dental disease was found to have a significant impact on children's overall well being. There was a considerable improvement with relation to eating preferences, amount of food intake, sleep and pain relief before and after dental treatment. There was no significant difference if the child was treated under GA or LA. Severe caries affects the quality of life of preschool children and improvement on quality of life is significant regardless of treatment performed under GA or LA.

  9. pLoc-mVirus: Predict subcellular localization of multi-location virus proteins via incorporating the optimal GO information into general PseAAC.

    Science.gov (United States)

    Cheng, Xiang; Xiao, Xuan; Chou, Kuo-Chen

    2017-09-10

    Knowledge of subcellular locations of proteins is crucially important for in-depth understanding their functions in a cell. With the explosive growth of protein sequences generated in the postgenomic age, it is highly demanded to develop computational tools for timely annotating their subcellular locations based on the sequence information alone. The current study is focused on virus proteins. Although considerable efforts have been made in this regard, the problem is far from being solved yet. Most existing methods can be used to deal with single-location proteins only. Actually, proteins with multi-locations may have some special biological functions. This kind of multiplex proteins is particularly important for both basic research and drug design. Using the multi-label theory, we present a new predictor called "pLoc-mVirus" by extracting the optimal GO (Gene Ontology) information into the general PseAAC (Pseudo Amino Acid Composition). Rigorous cross-validation on a same stringent benchmark dataset indicated that the proposed pLoc-mVirus predictor is remarkably superior to iLoc-Virus, the state-of-the-art method in predicting virus protein subcellular localization. To maximize the convenience of most experimental scientists, a user-friendly web-server for the new predictor has been established at http://www.jci-bioinfo.cn/pLoc-mVirus/, by which users can easily get their desired results without the need to go through the complicated mathematics involved. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. pLoc-mPlant: predict subcellular localization of multi-location plant proteins by incorporating the optimal GO information into general PseAAC.

    Science.gov (United States)

    Cheng, Xiang; Xiao, Xuan; Chou, Kuo-Chen

    2017-08-22

    One of the fundamental goals in cellular biochemistry is to identify the functions of proteins in the context of compartments that organize them in the cellular environment. To realize this, it is indispensable to develop an automated method for fast and accurate identification of the subcellular locations of uncharacterized proteins. The current study is focused on plant protein subcellular location prediction based on the sequence information alone. Although considerable efforts have been made in this regard, the problem is far from being solved yet. Most of the existing methods can be used to deal with single-location proteins only. Actually, proteins with multi-locations may have some special biological functions. This kind of multiplex protein is particularly important for both basic research and drug design. Using the multi-label theory, we present a new predictor called "pLoc-mPlant" by extracting the optimal GO (Gene Ontology) information into the Chou's general PseAAC (Pseudo Amino Acid Composition). Rigorous cross-validation on the same stringent benchmark dataset indicated that the proposed pLoc-mPlant predictor is remarkably superior to iLoc-Plant, the state-of-the-art method for predicting plant protein subcellular localization. To maximize the convenience of most experimental scientists, a user-friendly web-server for the new predictor has been established at , by which users can easily get their desired results without the need to go through the complicated mathematics involved.

  11. Scale dependence of the halo bias in general local-type non-Gaussian models I: analytical predictions and consistency relations

    International Nuclear Information System (INIS)

    Nishimichi, Takahiro

    2012-01-01

    The large-scale clustering pattern of biased tracers is known to be a powerful probe of the non-Gaussianities in the primordial fluctuations. The so-called scale-dependent bias has been reported in various type of models of primordial non-Gaussianities. We focus on local-type non-Gaussianities, and unify the derivations in the literature of the scale-dependent bias in the presence of multiple Gaussian source fields as well as higher-order coupling to cover the models described by frequently-discussed f NL , g NL and t NL parameterization. We find that the resultant power spectrum is characterized by two parameters responsible for the shape and the amplitude of the scale-dependent bias in addition to the Gaussian bias factor. We show how (a generalized version of) Suyama-Yamaguchi inequality between f NL and t NL can directly be accessible from the observed power spectrum through the dependence on our new parameter which controls the shape of the scale-dependent bias. The other parameter for the amplitude of the scale-dependent bias is shown to be useful to distinguish the simplest quadratic non-Gaussianities (i.e., f NL -type) from higher-order ones (g NL and higher), if one measures it from multiple species of galaxies or clusters of galaxies. We discuss the validity and limitations of our analytic results by comparison with numerical simulations in an accompanying paper

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

    International Nuclear Information System (INIS)

    Eich, F. G.; Hellgren, Maria

    2014-01-01

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

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

    Science.gov (United States)

    Eich, F G; Hellgren, Maria

    2014-12-14

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

  14. Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: theory, implementation, and application.

    Science.gov (United States)

    Phillips, Jordan J; Peralta, Juan E

    2013-05-07

    We present a method for calculating magnetic coupling parameters from a single spin-configuration via analytic derivatives of the electronic energy with respect to the local spin direction. This method does not introduce new approximations beyond those found in the Heisenberg-Dirac Hamiltonian and a standard Kohn-Sham Density Functional Theory calculation, and in the limit of an ideal Heisenberg system it reproduces the coupling as determined from spin-projected energy-differences. Our method employs a generalized perturbative approach to constrained density functional theory, where exact expressions for the energy to second order in the constraints are obtained by analytic derivatives from coupled-perturbed theory. When the relative angle between magnetization vectors of metal atoms enters as a constraint, this allows us to calculate all the magnetic exchange couplings of a system from derivatives with respect to local spin directions from the high-spin configuration. Because of the favorable computational scaling of our method with respect to the number of spin-centers, as compared to the broken-symmetry energy-differences approach, this opens the possibility for the blackbox exploration of magnetic properties in large polynuclear transition-metal complexes. In this work we outline the motivation, theory, and implementation of this method, and present results for several model systems and transition-metal complexes with a variety of density functional approximations and Hartree-Fock.

  15. A real-space stochastic density matrix approach for density functional electronic structure.

    Science.gov (United States)

    Beck, Thomas L

    2015-12-21

    The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches.

  16. Self-interaction corrections applied to Mg-porphyrin, C{sub 60}, and pentacene molecules

    Energy Technology Data Exchange (ETDEWEB)

    Pederson, Mark R. [Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Baruah, Tunna; Basurto, Luis [Department of Physics, The University of Texas at El Paso, El Paso, Texas 79968 (United States); Kao, Der-you [Department of Mechanical and Aerospace Engineering, George Washington University, Washington, DC 20052 (United States)

    2016-04-28

    We have applied a recently developed method to incorporate the self-interaction correction through Fermi orbitals to Mg-porphyrin, C{sub 60}, and pentacene molecules. The Fermi-Löwdin orbitals are localized and unitarily invariant to the Kohn-Sham orbitals from which they are constructed. The self-interaction-corrected energy is obtained variationally leading to an optimum set of Fermi-Löwdin orbitals (orthonormalized Fermi orbitals) that gives the minimum energy. A Fermi orbital, by definition, is dependent on a certain point which is referred to as the descriptor position. The degree to which the initial choice of descriptor positions influences the variational approach to the minimum and the complexity of the energy landscape as a function of Fermi-orbital descriptors is examined in detail for Mg-porphyrin. The applications presented here also demonstrate that the method can be applied to larger molecular systems containing a few hundred electrons. The atomization energy of the C{sub 60} molecule within the Fermi-Löwdin-orbital self-interaction-correction approach is significantly improved compared to local density approximation in the Perdew-Wang 92 functional and generalized gradient approximation of Perdew-Burke-Ernzerhof functionals. The eigenvalues of the highest occupied molecular orbitals show qualitative improvement.

  17. Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules

    International Nuclear Information System (INIS)

    Pederson, Mark R.; Baruah, Tunna; Basurto, Luis; Kao, Der-you

    2016-01-01

    We have applied a recently developed method to incorporate the self-interaction correction through Fermi orbitals to Mg-porphyrin, C 60 , and pentacene molecules. The Fermi-Löwdin orbitals are localized and unitarily invariant to the Kohn-Sham orbitals from which they are constructed. The self-interaction-corrected energy is obtained variationally leading to an optimum set of Fermi-Löwdin orbitals (orthonormalized Fermi orbitals) that gives the minimum energy. A Fermi orbital, by definition, is dependent on a certain point which is referred to as the descriptor position. The degree to which the initial choice of descriptor positions influences the variational approach to the minimum and the complexity of the energy landscape as a function of Fermi-orbital descriptors is examined in detail for Mg-porphyrin. The applications presented here also demonstrate that the method can be applied to larger molecular systems containing a few hundred electrons. The atomization energy of the C 60 molecule within the Fermi-Löwdin-orbital self-interaction-correction approach is significantly improved compared to local density approximation in the Perdew-Wang 92 functional and generalized gradient approximation of Perdew-Burke-Ernzerhof functionals. The eigenvalues of the highest occupied molecular orbitals show qualitative improvement.

  18. STUDY OF THE INFLUENCE OF COMPLEX TREATMENT USING IMMUNOMODULATORS ON THE STATE OF LOCAL IMMUNITY IN PATIENTS WITH CHRONIC GENERALIZED PERIODONTITIS I-II SEVERITY ON ENTEROBIASIS

    Directory of Open Access Journals (Sweden)

    Savel’eva NN

    2016-12-01

    Full Text Available Introduction. Due to the high prevalence of chronic generalized periodontitis there is a need for a broader analysis of the causes and development of diseases, as well as the search for effective treatments for etiopathogenetical. The aim of this work was to study the effect of newly developed therapy on local immunity in patients CGP I and II severity with enterobiasis. Material & methods. The main group consisted of 32 people with СGP I degree and 60 people with СGP II severity who were treated according to our scheme. The control group consisted of 30 people with СGP I degree and 58 people with СGP II severity, treated with conventional treatment. The control group consisted of 30 people without periodontal disease and chronic diseases of other systems. All patients were studied the main group and the comparison group conducted a basic local therapeutic treatment of periodontal disease, including professional oral hygiene, temporary splinting of teeth, selective prishlifovyvanie teeth. For medical treatment of periodontal tissues using 0.05% - 0.2% solution of chlorhexidine bigluconate. Further treatment of patients of the main group carried out in 2 stages. At the first stage the main group received: irrigation and instillation of periodontal tissue in periodontal pockets antiseptic preparation "Dekasan" application keratoplastic drug "Katomas". Systemically administered drug tonic "Sage oil" probiotic "Kvertulin" immunomodulator "Erbisol". In the second phase, patients received: applications on the gums periodontal gel "Lizomukoid" systemically complex preparation "Оil extract from pumpkin seeds." All patients of the main group used toothpaste "Lacalut flora" and rinse "grapefruit". In the comparison group, patients received applications in periodontal pockets (drug Dalatsin C application to the gums (keratoplastic drug Aekol system - a probiotic Linex, immunomodulator "Echinacea compositum С". All patients with the comparison group

  19. The impact of healthcare workers job environment on their mental-emotional health. Coping strategies: the case of a local general hospital

    Directory of Open Access Journals (Sweden)

    Aristotelis Koinis

    2015-04-01

    Full Text Available Workplace stress can influence healthcare professionals’ physical and emotional well-being by curbing their efficiency and having a negative impact on their overall quality of life. The aim of the present study was to investigate the impact that work environment in a local public general hospital can have on the health workers’ mental-emotional health and find strategies in order to cope with negative consequences. The study took place from July 2010 to October 2010. Our sample consisted of 200 healthcare professionals aged 21-58 years working in a 240-bed general hospital and the response rate was 91.36%. Our research protocol was first approved by the hospital’s review board. A standardized questionnaire that investigates strategies for coping with stressful conditions was used. A standardized questionnaire was used in the present study Coping Strategies for Stressful Events, evaluating the strategies that persons employ in order to overcome a stressful situation or event. The questionnaire was first tested for validity and reliability which were found satisfactory (Cronbach’s α=0.862. Strict anonymity of the participants was guaranteed. The SPSS 16.0 software was used for the statistical analysis. Regression analysis showed that health professionals’ emotional health can be influenced by strategies for dealing with stressful events, since positive re-assessment, quitting and seeking social support are predisposing factors regarding the three first quality of life factors of the World Health Organization Quality of Life -BREF. More specifically, for the physical health factor, positive re-assessment (t=3.370, P=0.001 and quitting (t=−2.564, P=0.011 are predisposing factors. For the ‘mental health and spirituality’ regression model, positive re-assessment (t=5.528, P=0.000 and seeking social support (t=−1.991, P=0.048 are also predisposing factors, while regarding social relationships positive re-assessment (t=4.289, P=0

  20. The Impact of Healthcare Workers Job Environment on Their Mental-emotional Health. Coping Strategies: The Case of a Local General Hospital.

    Science.gov (United States)

    Koinis, Aristotelis; Giannou, Vasiliki; Drantaki, Vasiliki; Angelaina, Sophia; Stratou, Elpida; Saridi, Maria

    2015-04-13

    Workplace stress can influence healthcare professionals' physical and emotional well-being by curbing their efficiency and having a negative impact on their overall quality of life. The aim of the present study was to investigate the impact that work environment in a local public general hospital can have on the health workers' mental-emotional health and find strategies in order to cope with negative consequences. The study took place from July 2010 to October 2010. Our sample consisted of 200 healthcare professionals aged 21-58 years working in a 240-bed general hospital and the response rate was 91.36%). Our research protocol was first approved by the hospital's review board. A standardized questionnaire that investigates strategies for coping with stressful conditions was used. A standardized questionnaire was used in the present study Coping Strategies for Stressful Events, evaluating the strategies that persons employ in order to overcome a stressful situation or event. The questionnaire was first tested for validity and reliability which were found satisfactory (Cronbach's α=0.862). Strict anonymity of the participants was guaranteed. The SPSS 16.0 software was used for the statistical analysis. Regression analysis showed that health professionals' emotional health can be influenced by strategies for dealing with stressful events, since positive re-assessment, quitting and seeking social support are predisposing factors regarding the three first quality of life factors of the World Health Organization Quality of Life - BREF. More specifically, for the physical health factor, positive re-assessment (t=3.370, P=0.001) and quitting (t=-2.564, P=0.011) are predisposing factors. For the 'mental health and spirituality' regression model, positive re-assessment (t=5.528, P=0.000) and seeking social support (t=-1.991, P=0.048) are also predisposing factors, while regarding social relationships positive re-assessment (t=4.289, P=0.000) is a predisposing factor

  1. Determination of spectral, structural and energetic properties of small lithium clusters, within the density functional theory formalism

    International Nuclear Information System (INIS)

    Gardet, G.

    1995-01-01

    A systematic study of small lithium clusters (with size less than 19), within the Density Functional Theory (DFT) formalism is presented. We examine structural properties of the so called local level of approximation. For clusters with size smaller than 8, the conformations are well known from ab initio calculations and are found here at much lower computational cost, with only small differences. For bigger clusters, two growth pattern have been used, based upon the increase of the number of pentagonal subunits in the clusters by absorption of one or two Li atoms. Several new stable structures are proposed. Then DFT gradient-corrected functionals have been used for relative stability determination of these clusters. Ionisation potentials and binding energies are also investigated in regard to clusters size and geometry. Calculations of excited states of lithium clusters (with size less than 9) have been performed within two different approaches. Using a set of Kohn-Sham orbitals to construct wave functions, oscillator strengths calculation of the electric dipole transitions is performed. Transition energies, oscillator strengths and optical absorption presented here are generally in reasonable agreement with the experimental data and the Configuration Interaction calculations. (author)

  2. Finite-temperature orbital-free DFT molecular dynamics: Coupling PROFESS and QUANTUM ESPRESSO

    Science.gov (United States)

    Karasiev, Valentin V.; Sjostrom, Travis; Trickey, S. B.

    2014-12-01

    Implementation of orbital-free free-energy functionals in the PROFESS code and the coupling of PROFESS with the QUANTUM ESPRESSO code are described. The combination enables orbital-free DFT to drive ab initio molecular dynamics simulations on the same footing (algorithms, thermostats, convergence parameters, etc.) as for Kohn-Sham (KS) DFT. All the non-interacting free-energy functionals implemented are single-point: the local density approximation (LDA; also known as finite-T Thomas-Fermi, ftTF), the second-order gradient approximation (SGA or finite-T gradient-corrected TF), and our recently introduced finite-T generalized gradient approximations (ftGGA). Elimination of the KS orbital bottleneck via orbital-free methodology enables high-T simulations on ordinary computers, whereas those simulations would be costly or even prohibitively time-consuming for KS molecular dynamics (MD) on very high-performance computer systems. Example MD simulations on H over a temperature range 2000 K ≤ T ≤4,000,000 K are reported, with timings on small clusters (16-128 cores) and even laptops. With respect to KS-driven calculations, the orbital-free calculations are between a few times through a few hundreds of times faster.

  3. Determination of spectral, structural and energetic properties of small lithium clusters, within the density functional theory formalism.; Application et developpement de calculs type fonctionnelle de la densite pour la determination de proprietes spectrales structurales et energetiques d`agregats de lithium

    Energy Technology Data Exchange (ETDEWEB)

    Gardet, G.

    1995-06-14

    A systematic study of small lithium clusters (with size less than 19), within the Density Functional Theory (DFT) formalism is presented. We examine structural properties of the so called local level of approximation. For clusters with size smaller than 8, the conformations are well known from ab initio calculations and are found here at much lower computational cost, with only small differences. For bigger clusters, two growth pattern have been used, based upon the increase of the number of pentagonal subunits in the clusters by absorption of one or two Li atoms. Several new stable structures are proposed. Then DFT gradient-corrected functionals have been used for relative stability determination of these clusters. Ionisation potentials and binding energies are also investigated in regard to clusters size and geometry. Calculations of excited states of lithium clusters (with size less than 9) have been performed within two different approaches. Using a set of Kohn-Sham orbitals to construct wave functions, oscillator strengths calculation of the electric dipole transitions is performed. Transition energies, oscillator strengths and optical absorption presented here are generally in reasonable agreement with the experimental data and the Configuration Interaction calculations. (author).

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

    Science.gov (United States)

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

    2018-03-01

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

  5. Calculation of the dynamic first electronic hyperpolarizability β(−ω{sub σ}; ω{sub 1}, ω{sub 2}) of periodic systems. Theory, validation, and application to multi-layer MoS{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Maschio, Lorenzo, E-mail: lorenzo.maschio@unito.it; Dovesi, Roberto [Dipartimento di Chimica and NIS (Nanostructured Interfaces and Surfaces) Centre, Università di Torino, via Giuria 5, I-10125 Torino (Italy); Rérat, Michel [Equipe de Chimie Physique, IPREM UMR5254, Université de Pau et des Pays de l’Adour, 64000 Pau (France); Kirtman, Bernard [Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106 (United States)

    2015-12-28

    We describe our implementation of a fully analytical scheme, based on the 2n + 1 rule, for computing the coupled perturbed Hartree Fock and Kohn-Sham dynamic first hyperpolarizability tensor β(−ω{sub σ}; ω{sub 1}, ω{sub 2}) of periodic 1D (polymer), 2D (slab), and 3D (crystal) systems in the CRYSTAL code [R. Dovesi et al., Int. J. Quantum Chem. 114, 1287 (2014)], which utilizes local Gaussian type basis sets. The dc-Pockels (dc-P) and second harmonic generation (SHG) tensors are included as special cases. It is verified that (i) symmetry requirements are satisfied; (ii) using LiF as an example, the infinite periodic polymer result agrees with extrapolated finite oligomer calculations and, likewise, for the build-up to a 2D slab and a 3D crystal; (iii) the values converge to the static case for low frequencies; and (iv) the Bishop-deKee dispersion formulas relating dc-P, SHG, and general processes are reproduced through quartic terms. Preliminary SHG calculations on multi-layer MoS{sub 2} satisfactorily reproduce experimental data.

  6. Density functional theory calculations of the water interactions with ZrO2 nanoparticles Y2O3 doped

    Science.gov (United States)

    Subhoni, Mekhrdod; Kholmurodov, Kholmirzo; Doroshkevich, Aleksandr; Asgerov, Elmar; Yamamoto, Tomoyuki; Lyubchyk, Andrei; Almasan, Valer; Madadzada, Afag

    2018-03-01

    Development of a new electricity generation techniques is one of the most relevant tasks, especially nowadays under conditions of extreme growth in energy consumption. The exothermic heterogeneous electrochemical energy conversion to the electric energy through interaction of the ZrO2 based nanopowder system with atmospheric moisture is one of the ways of electric energy obtaining. The questions of conversion into the electric form of the energy of water molecules adsorption in 3 mol% Y2O3 doped ZrO2 nanopowder systems were investigated using the density functional theory calculations. The density functional theory calculations has been realized as in the Kohn-Sham formulation, where the exchange-correlation potential is approximated by a functional of the electronic density. The electronic density, total energy and band structure calculations are carried out using the all-electron, full potential, linear augmented plane wave method of the electronic density and related approximations, i.e. the local density, the generalized gradient and their hybrid approximations.

  7. Correlation between Tumor-Infiltrating Lymphocytes and Pathological Response in Locally Advanced Breast Cancer Patients Who Received Neoadjuvant Chemotherapy in H. Adam Malik General Hospital

    Directory of Open Access Journals (Sweden)

    Kamal Basri Siregar

    2017-08-01

    Full Text Available Background: Tumor-infiltrating lymphocytes (TILs are emerging as biomarkers mediating tumor response to treatments. Earlier studies have provided evidence that the level of TILs has prognostic value, particularly in triple-negative and human epidermal growth factor receptor-2-positive breast cancer. Moreover, the level of TILs has been associated with treatment outcome in patients undergoing neoadjuvant chemotherapy, and there is a strong correlation with pathologically complete response. In this study, we analyzed whether changes in TILs take place after neoadjuvant therapy and if they correlate with pathological response to treatment. Patients and Methods: We retrospectively analyzed the specimen slides from the Department of Anatomic Pathology of H. Adam Malik General Hospital during 2011–2015. We identified 51 patients fulfilling the inclusion criteria of this study. The histological sections had already been evaluated by hematoxylin and eosin slides. They were reassessed by our pathologist for the percentage of intratumoral and stromal TILs. The correlation with pathological response of the tumor after neoadjuvant therapy was also studied in these patients. Each case was also defined as high- or low-TIL breast cancer adopting previously validated cutoffs. Results: The mean age of the 51 patients was 49.22 years. The most frequent type of breast cancer histology was invasive ductal breast carcinoma in 49 (96% patients, and there were 2 (4% patients with lobular carcinoma. The histopathological grading for high TILs was grade 1 in 5 patients, grade 2 in 15 patients, and grade 3 in 3 patients. High TILs that had a pathologically complete response were found in 47.8% of patients, and low TILs were found in 28.8%. There was no significant correlation between TILs and pathological response in patients with neoadjuvant chemotherapy (p = 0.157. Conclusions: This research has not been able to demonstrate a significant correlation between TILs and

  8. A non-local theory of generalized entropy solutions of the Cauchy problem for a class of hyperbolic systems of conservation laws

    International Nuclear Information System (INIS)

    Panov, E Yu

    1999-01-01

    We consider a hyperbolic system of conservation laws on the space of symmetric second-order matrices. The right-hand side of this system contains the functional calculus operator f-bar(U) generated in the general case only by a continuous scalar function f(u). For these systems we define and describe the set of singular entropies, introduce the concept of generalized entropy solutions of the corresponding Cauchy problem, and investigate the properties of generalized entropy solutions. We define the class of strong generalized entropy solutions, in which the Cauchy problem has precisely one solution. We suggest a condition on the initial data under which any generalized entropy solution is strong, which implies its uniqueness. Under this condition we establish that the 'vanishing viscosity' method converges. An example shows that in the general case there can be more than one generalized entropy solution

  9. Large-N limit of the non-local 2D Yang-Mills and generalized Yang-Mills theories on a cylinder

    Energy Technology Data Exchange (ETDEWEB)

    Saaidi, K. [Department of Physics, Tehran University (Iran); Khorrami, M. [Institute for Advanced Studies in Basic Sciences, Zanjan (Iran)

    2002-04-01

    The large-group behavior of the non-local YM{sub 2}'s and gYM{sub 2}'s on a cylinder or a disk is investigated. It is shown that this behavior is similar to that of the corresponding local theory, but with the area of the cylinder replaced by an effective area depending on the dominant representation. The critical areas for non-local YM{sub 2}'s on a cylinder with some special boundary conditions are also obtained. (orig.)

  10. Using routinely collected data to evaluate a leaflet campaign to increase the presentation of people with memory problems to general practice: a locality based controlled study

    Directory of Open Access Journals (Sweden)

    Tom Chan

    2010-09-01

    Conclusions During a leaflet campaign the recording and management ofmemory problems increased. However, there was greater improvement in the control locality. This study demonstrates the importance of including a control group and the strengths of routine primary care data.

  11. Diagnosis and treatment of a local and afterwards generalized plutonium contamination; Diagnostic et traitement d'un cas d'intoxication par le plutonium local d'abord et generalise ensuite; Diagnoz i lechenie mestnogo i posledukshego generalizirovannogo porazheniya plutoniem; Diagnostico y tratamiento de una contaminacion local y luego general por plutonio

    Energy Technology Data Exchange (ETDEWEB)

    Lafuma, J. [Commissariat a l' Energie Atomique, Centre d' Etudes Nucleaires, Fontenay-aux-Roses (France)

    1963-02-15

    During an accident a technician's two hands were contaminated with hexaplutonium-239 nitrate. The contamination on the left hand alone, measured with an X-detector, was close on 60 {mu}c . The contamination was brought down to 15 {mu}c by a first decontamination carried out under a local anaesthetic; several contamination zones were localized by scanning. A surgical operation, done under an Esmach band with X and {alpha}-detectors, reduced the contamination from 15 to 5 {mu}c, the hands' functions being integrally preserved. A new zone of activity was localized by a second scan, and a second operation reduced internal contamination in the hand to 2 {mu}c. It has not been possible to localize this activity but it is kept under regular supervision. Parallel with the surgical decontamination, an internal decontamination with DTPA was undertaken. Blood, urine and faeces were sampled immediately after the accident and their activity was measured. Afterwards, urine samples were taken daily; blood and faecal samples were taken during each period of treatment. All the measurements indicate that DTPA is extremely effective in the case of internal contamination by Pu{sup 239}. It also appears that the percentage of blood plutonium eliminated by the kidney varies with time. The percentage increases, indicating that the plutonium is carried in the blood under different ionic or colloidal forms which are cleared in different degrees by the kidneys. It would accordingly appear that the activity in the urine does not faithfully reflect the internal contamination. (author) [French] Au cours d'un accident, les deux mains d'un technicien ont ete contaminees par du nitrate de plutonium-239 hexavalent. Pour la seule main gauche, la contamination, mesuree avec un detecteur de rayons X, etait voisine de 60 {mu}c. Une premiere decontamination, sous anesthesie locale, a permis de remener la contamination a 15 {mu}c . Grace a un , on a localise plusieurs zones de contamination

  12. Dynamic properties of liquid metals and their free surface with first principles molecular dynamics

    OpenAIRE

    González del Río, Beatriz

    2017-01-01

    Esta tesis presenta un estudio exhaustivo de las propiedades dinámicas de los metales líquidos utilizando la Teoría del Funcional de la Densidad en sus dos formulaciones, Kohn-Sham y Hohenberg-Kohn. En primer lugar, se presenta un nuevo método para la construcción de pseudopotenciales locales junto con algunas aplicaciones. Acto seguido, se estudian las propiedades de varios sistemas líquidos 'bulk' mono- y multi- componentes. La teoría de Acoplamiento de Modos se aplica en el estudio del com...

  13. Density-functional theory for ensembles of fractionally occupied states. II. Application to the He atom

    International Nuclear Information System (INIS)

    Oliveira, L.N.; Gross, E.K.U.; Kohn, W.

    1988-01-01

    The two density-functional methods of calculating excitation energies proposed in the preceding paper, combined with the recently formulated quasi-local-density approximation for the equiensemble exchange-correlation energy functional [W. Kohn, Phys. Rev. A 34, 737 (1986)], are applied to the He atom. Although the splittings between nearly degenerate levels with different angular momenta are badly overestimated, in both approaches the averages over angular momentum and spin of the experimental excitation energies measured from the ionization threshold are reproduced within a few percent. The computed self-consistent ensemble-averaged densities and the Kohn-Sham potentials associated with them are discussed

  14. Kinetic-energy functionals studied by surface calculations

    DEFF Research Database (Denmark)

    Vitos, Levente; Skriver, Hans Lomholt; Kollár, J.

    1998-01-01

    The self-consistent jellium model of metal surfaces is used to study the accuracy of a number of semilocal kinetic-energy functionals for independent particles. It is shown that the poor accuracy exhibited by the gradient expansion approximation and most of the semiempirical functionals in the lo...... density, high gradient limit may be subtantially improved by including locally a von Weizsacker term. Based on this, we propose a simple one-parameter Pade's approximation, which reproduces the exact Kohn-Sham surface kinetic energy over the entire range of metallic densities....

  15. Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas

    2009-01-01

    Using time-evolution time-dependent density functional theory (TDDFT) within the adiabatic local-density approximation, we study the interactions between single electrons and molecular resonances at surfaces. Our system is a nitrogen molecule adsorbed on a ruthenium surface. The surface is modele...... resonance and the lowering of the resonance energy due to an image charge effect. Finally we apply the TDDFT procedure to only consider the decay of molecular excitations and find that it agrees quite well with the width of the projected density of Kohn-Sham states....

  16. First Principles Calculations for X-ray Resonant Spectra and Elastic Properties

    International Nuclear Information System (INIS)

    Yongbin Lee

    2006-01-01

    In this thesis, we discuss applications of first principles methods to x-ray resonant spectra and elastic properties calculation. We start with brief reviews about theoretical background of first principles methods, such as density functional theory, local density approximation (LDA), LDA+U, and the linear augmented plane wave (LAPW) method to solve Kohn-Sham equations. After that we discuss x-ray resonant scattering (XRMS), x-ray magnetic circular dichroism (XMCD) and the branching problem in the heavy rare earths Ledges. In the last chapter we discuss the elastic properties of the second hardest material AlMgB 14

  17. Unanswered Questions on Educating Handicapped Children in Local Public Schools. Report to the Congress by the Comptroller General of the United States.

    Science.gov (United States)

    Comptroller General of the U.S., Washington, DC.

    The report by the General Accounting Office examines the status of education for handicapped children in 10 states. P.L. 94-142, the Education for All Handicapped Children Act, is reviewed briefly, and the states' compliance with the following aspects was assessed: eligibility criteria, individualized educational programs, and provision of a free…

  18. Effects of Video Weather Training Products, Web-Based Preflight Weather Briefing, and Local Versus Non-Local Pilots on General Aviation Pilot Weather Knowledge and Flight Behavior. Phase 2

    Science.gov (United States)

    2010-03-01

    homa pilots are representative of u.S. pilots in general. Presumably, they are similar but, so far, this has not been directly investigated. Since...1 Training Product 2 Control Combined group n Age FH % IR n Age FH % IR n Age FH % IR N Age FH % IR Phase 1 16 39 280 53 16 38 235.5 47 18 42 262.5 50 50

  19. Local Attitudes Towards AN International Project: a Study of Residents' Attitudes Towards a Future High Speed Rail Line in General and Towards Annoyance in Particular

    Science.gov (United States)

    Schaap, D.

    1996-05-01

    Plans for a high speed rail line in Holland generate concerns about the impact on the living environment. Residents living near the planned track have an extremely negative attitude towards the high speed rail line. Most of them do not see the need for the line and they expect a great deal of noise annoyance. There is a disparity between the expectations of the residents and those of the government: the residents expect much more noise that the government does, on the basis of scientific research. The image that residents have of the noise of a high speed train is probably too negative. Therefore the government should supply the residents with better and more detailed information about the noise and the possible annoyance. Furthermore, for a positive attitude, it is important that residents not only recognize the disadvantages of the rail line, but that they recognize some local advantages too. For instances, the government can guarantee compensation for the affected green space, or that other noise sources will be removed. Finally, the residents have the feeling they cannot influence the decision-making process. To reduce this feeling of powerlessness, the government can involve the residents; for example, in the decision-making about the local plans for the high speed rail line.

  20. Time-dependent density functional theory for open quantum systems with unitary propagation.

    Science.gov (United States)

    Yuen-Zhou, Joel; Tempel, David G; Rodríguez-Rosario, César A; Aspuru-Guzik, Alán

    2010-01-29

    We extend the Runge-Gross theorem for a very general class of open quantum systems under weak assumptions about the nature of the bath and its coupling to the system. We show that for Kohn-Sham (KS) time-dependent density functional theory, it is possible to rigorously include the effects of the environment within a bath functional in the KS potential. A Markovian bath functional inspired by the theory of nonlinear Schrödinger equations is suggested, which can be readily implemented in currently existing real-time codes. Finally, calculations on a helium model system are presented.

  1. Multiphoton ionization of many-electron atoms and highly-charged ions in intense laser fields: a relativistic time-dependent density functional theory approach

    Science.gov (United States)

    Tumakov, Dmitry A.; Telnov, Dmitry A.; Maltsev, Ilia A.; Plunien, Günter; Shabaev, Vladimir M.

    2017-10-01

    We develop an efficient numerical implementation of the relativistic time-dependent density functional theory (RTDDFT) to study multielectron highly-charged ions subject to intense linearly-polarized laser fields. The interaction with the electromagnetic field is described within the electric dipole approximation. The resulting time-dependent relativistic Kohn-Sham (RKS) equations possess an axial symmetry and are solved accurately and efficiently with the help of the time-dependent generalized pseudospectral method. As a case study, we calculate multiphoton ionization probabilities of the neutral argon atom and argon-like xenon ion. Relativistic effects are assessed by comparison of our present results with existing non-relativistic data.

  2. Self-consistent assessment of Englert-Schwinger model on atomic properties

    Science.gov (United States)

    Lehtomäki, Jouko; Lopez-Acevedo, Olga

    2017-12-01

    Our manuscript investigates a self-consistent solution of the statistical atom model proposed by Berthold-Georg Englert and Julian Schwinger (the ES model) and benchmarks it against atomic Kohn-Sham and two orbital-free models of the Thomas-Fermi-Dirac (TFD)-λvW family. Results show that the ES model generally offers the same accuracy as the well-known TFD-1/5 vW model; however, the ES model corrects the failure in the Pauli potential near-nucleus region. We also point to the inability of describing low-Z atoms as the foremost concern in improving the present model.

  3. The carbon-substitutional-carbon-interstitial (CsCi) defect pair in silicon from hybrid functional calculations

    CSIR Research Space (South Africa)

    Ouma, CNM

    2016-06-01

    Full Text Available defects and defect complexes. Very few theoretical studies have attempted to investigate defect metastability[23,24]. 2.0 Computational details All DFT calculations were done based on the generalized Kohn-Sham approach[25] and the projector... (2014) 141–143. [25] W. Kohn, L.J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Phys. Rev. 140 (1965) A1133–A1138. doi:10.1103/PhysRev.140.A1133. [26] G. Kresse, D. Joubert, From ultrasoft pseudopotentials...

  4. Study protocol: Transition from localized low back pain to chronic widespread pain in general practice: Identification of risk factors, preventive factors and key elements for treatment – A cohort study

    Directory of Open Access Journals (Sweden)

    Viniol Annika

    2012-05-01

    Full Text Available Abstract Background Chronic localized pain syndromes, especially chronic low back pain (CLBP, are common reasons for consultation in general practice. In some cases chronic localized pain syndromes can appear in combination with chronic widespread pain (CWP. Numerous studies have shown a strong association between CWP and several physical and psychological factors. These studies are population-based cross-sectional and do not allow for assessing chronology. There are very few prospective studies that explore the predictors for the onset of CWP, where the main focus is identifying risk factors for the CWP incidence. Until now there have been no studies focusing on preventive factors keeping patients from developing CWP. Our aim is to perform a cross sectional study on the epidemiology of CLBP and CWP in general practice and to look for distinctive features regarding resources like resilience, self-efficacy and coping strategies. A subsequent cohort study is designed to identify the risk and protective factors of pain generalization (development of CWP in primary care for CLBP patients. Methods/Design Fifty-nine general practitioners recruit consecutively, during a 5 month period, all patients who are consulting their family doctor because of chronic low back pain (where the pain is lasted for 3 months. Patients are asked to fill out a questionnaire on pain anamnesis, pain-perception, co-morbidities, therapy course, medication, socio demographic data and psychosomatic symptoms. We assess resilience, coping resources, stress management and self-efficacy as potential protective factors for pain generalization. Furthermore, we raise risk factors for pain generalization like anxiety, depression, trauma and critical life events. During a twelve months follow up period a cohort of CLBP patients without CWP will be screened on a regular basis (3 monthly for pain generalization (outcome: incident CWP. Discussion This cohort study will be the largest

  5. Local and national trends in general surgery residents' operative experience: do work hour limitations negatively affect case volume in small community-based programs?

    Science.gov (United States)

    Markelov, Alexey; Sakharpe, Aniket; Kohli, Harjeet; Livert, David

    2011-12-01

    The goals of this study were to analyze the impact of work hour restrictions on the operative case volume at a small community-based general surgery residency training program and compare changes with the national level. Annual national resident case log data from Accreditation Council for Graduate Medical Education (ACGME) website and case logs of graduating Easton Hospital residents (years 2002-2009) were used for analysis. Weighted average change in total number of cases in our institution was -1.20 (P = 0.52) vs 1.78 (P = 0.07) for the national program average with statistically significant difference on comparison (P = 0.027). We also found significant difference in case volume changes at the national level compared with our institution for the following ACGME defined subcategories: alimentary tract [8.19 (P < 0.01) vs -1.08 (P = 0.54)], abdomen [8.48 (P < 0.01) vs -6.29 (P < 0.01)], breast [1.91 (P = 0.89) vs -3.6 (P = 0.02)], and vascular [4.03 (P = 0.02) vs -3.98 (P = 0.01)]. Comparing the national trend to the community hospital we see that there is total increase in cases at the national level whereas there is a decrease in case volume at the community hospital. These trends can also be followed in ACGME defined subcategories which form the major case load for a general surgical training such as alimentary tract, abdominal, breast, and vascular procedures. We hypothesize that work hour restrictions have been favorable for the larger programs, as these programs were able to better integrate the night float system, restructure their call schedule, and implement institutional modifications which are too resource demanding for smaller training programs.

  6. Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method

    Energy Technology Data Exchange (ETDEWEB)

    Betzinger, Markus

    2011-12-14

    In this thesis, we extended the applicability of the full-potential linearized augmented-plane-wave (FLAPW) method, one of the most precise, versatile and generally applicable electronic structure methods for solids working within the framework of density-functional theory (DFT), to orbital-dependent functionals for the exchange-correlation (xc) energy. Two different schemes that deal with orbital-dependent functionals, the Kohn-Sham (KS) and the generalized Kohn-Sham (gKS) formalism, have been realized. Hybrid functionals, combining some amount of the orbital-dependent exact exchange energy with local or semi-local functionals of the density, are implemented within the gKS scheme. We work in particular with the PBE0 hybrid of Perdew, Burke, and Ernzerhof. Our implementation relies on a representation of the non-local exact exchange potential - its calculation constitutes the most time consuming step in a practical calculation - by an auxiliary mixed product basis (MPB). In this way, the matrix elements of the Hamiltonian corresponding to the non-local potential become a Brillouin-zone (BZ) sum over vector-matrix-vector products. Several techniques are developed and explored to further accelerate our numerical scheme. We show PBE0 results for a variety of semiconductors and insulators. In comparison with experiment, the PBE0 functional leads to improved band gaps and an improved description of localized states. Even for the ferromagnetic semiconductor EuO with localized 4f electrons, the electronic and magnetic properties are correctly described by the PBE0 functional. Subsequently, we discuss the construction of the local, multiplicative exact exchange (EXX) potential from the non-local, orbital-dependent exact exchange energy. For this purpose we employ the optimized effective potential (OEP) method. Central ingredients of the OEP equation are the KS wave-function response and the single-particle density response function. We show that a balance between the LAPW

  7. Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method

    International Nuclear Information System (INIS)

    Betzinger, Markus

    2011-01-01

    In this thesis, we extended the applicability of the full-potential linearized augmented-plane-wave (FLAPW) method, one of the most precise, versatile and generally applicable electronic structure methods for solids working within the framework of density-functional theory (DFT), to orbital-dependent functionals for the exchange-correlation (xc) energy. Two different schemes that deal with orbital-dependent functionals, the Kohn-Sham (KS) and the generalized Kohn-Sham (gKS) formalism, have been realized. Hybrid functionals, combining some amount of the orbital-dependent exact exchange energy with local or semi-local functionals of the density, are implemented within the gKS scheme. We work in particular with the PBE0 hybrid of Perdew, Burke, and Ernzerhof. Our implementation relies on a representation of the non-local exact exchange potential - its calculation constitutes the most time consuming step in a practical calculation - by an auxiliary mixed product basis (MPB). In this way, the matrix elements of the Hamiltonian corresponding to the non-local potential become a Brillouin-zone (BZ) sum over vector-matrix-vector products. Several techniques are developed and explored to further accelerate our numerical scheme. We show PBE0 results for a variety of semiconductors and insulators. In comparison with experiment, the PBE0 functional leads to improved band gaps and an improved description of localized states. Even for the ferromagnetic semiconductor EuO with localized 4f electrons, the electronic and magnetic properties are correctly described by the PBE0 functional. Subsequently, we discuss the construction of the local, multiplicative exact exchange (EXX) potential from the non-local, orbital-dependent exact exchange energy. For this purpose we employ the optimized effective potential (OEP) method. Central ingredients of the OEP equation are the KS wave-function response and the single-particle density response function. We show that a balance between the LAPW

  8. Some Aspects of Nonlinearity and Self-Organization In Biosystems on Examples of Localized Excitations in the DNA Molecule and Generalized Fisher–KPP Model

    Directory of Open Access Journals (Sweden)

    A. V. Shapovalov

    2018-02-01

    Full Text Available This review deals with ideas and approaches to nonlinear phenomena, based on different branches of physics and related to biological systems, that focus on how small impacts can significantly change the state of the system at large spatial scales. This problem is very extensive, and it cannot be fully resolved in this paper. Instead, some selected physical effects are briefly reviewed. We consider sine-Gordon solitons and nonlinear Schrodinger solitons in some models of DNA as examples of self-organization at the molecular level, as well as examine features of their formation and dynamics under the influence of external influences. In addition, the formation of patterns in the generalized Fisher–KPP model is viewed as a simple example of self-organization in a system with nonlocal interaction at the cellular level. Symmetries of model equations are employed to analyze the considered nonlinear phenomena. In this context the possible relations between phenomena considered and released activity effect, which is assessed differently in the literature, are discussed.

  9. Local duality for 2-dimensional local ring

    Indian Academy of Sciences (India)

    dimensional complete local ring whose residue field is an n-dimensional local field in the sense of. Kato–Parshin. Our results generalize the Saito works in the case n = 0 and are applied to study the Bloch–Ogus complex for such rings in various cases.

  10. Comparison of NREM sleep and intravenous sedation through local information processing and whole brain network to explore the mechanism of general anesthesia.

    Science.gov (United States)

    Li, Yun; Wang, Shengpei; Pan, Chuxiong; Xue, Fushan; Xian, Junfang; Huang, Yaqi; Wang, Xiaoyi; Li, Tianzuo; He, Huiguang

    2018-01-01

    The mechanism of general anesthesia (GA) has been explored for hundreds of years, but unclear. Previous studies indicated a possible correlation between NREM sleep and GA. The purpose of this study is to compare them by in vivo human brain function to probe the neuromechanism of consciousness, so as to find out a clue to GA mechanism. 24 healthy participants were equally assigned to sleep or propofol sedation group by sleeping ability. EEG and Ramsay Sedation Scale were applied to determine sleep stage and sedation depth respectively. Resting-state functional magnetic resonance imaging (RS-fMRI) was acquired at each status. Regional homogeneity (ReHo) and seed-based whole brain functional connectivity maps (WB-FC maps) were compared. During sleep, ReHo primarily weakened on frontal lobe (especially preoptic area), but strengthened on brainstem. While during sedation, ReHo changed in various brain areas, including cingulate, precuneus, thalamus and cerebellum. Cingulate, fusiform and insula were concomitance of sleep and sedation. Comparing to sleep, FCs between the cortex and subcortical centers (centralized in cerebellum) were significantly attenuated under sedation. As sedation deepening, cerebellum-based FC maps were diminished, while thalamus- and brainstem-based FC maps were increased. There're huge distinctions in human brain function between sleep and GA. Sleep mainly rely on brainstem and frontal lobe function, while sedation is prone to affect widespread functional network. The most significant differences exist in the precuneus and cingulate, which may play important roles in mechanisms of inducing unconciousness by anesthetics. Institutional Review Board (IRB) ChiCTR-IOC-15007454.

  11. A general technoeconomic and environmental procedure for assessment of small-scale cogeneration scheme installations: Application to a local industry operating in Thrace, Greece, using microturbines

    International Nuclear Information System (INIS)

    Katsigiannis, P.A.; Papadopoulos, D.P.

    2005-01-01

    The present paper describes a proposed general systematic procedure for small-scale combined heat and power (CHP) exploitation (where 'small-scale CHP' refers to CHP installations with electric capacities up to 1 MW). The mentioned systematic procedure is implemented through a developed computer code and may be applied to any such small-scale project in order to assess its suitability based on technoeconomic and environmental considerations. A dynamic database based on small-scale CHP units (available in the world market) and their pertinent technical, economical and environmental features is created and, in conjunction with the developed program, is used for determination of a suitable CHP unit (or system) size and the selection of the associated proper prime mover type for any project of interest. Using well-known economic criteria, the economic analysis is performed, including the sensitivity analysis of the considered project based on the main key system parameters. In terms of the socioeconomic analysis, a carbon tax (CT) scenario is considered, and its effect on the economic behavior of the project is investigated. Last, with respect to environmental considerations, the program calculates, for any such project, the avoided main pollutants and the fuel savings when a CHP system is applied. As a case study, a small textile industry operating in the Eastern Macedonia-Thrace Region of Greece is considered, and its associated (electrical and thermal) data are used as input data to the proposed computer program. In this application, two microturbine units are selected and thoroughly evaluated, and the pertinent simulation results are presented and discussed accordingly

  12. The Panchromatic High-Resolution Spectroscopic Survey of Local Group Star Clusters. I. General data reduction procedures for the VLT/X-shooter UVB and VIS arm

    Science.gov (United States)

    Schönebeck, Frederik; Puzia, Thomas H.; Pasquali, Anna; Grebel, Eva K.; Kissler-Patig, Markus; Kuntschner, Harald; Lyubenova, Mariya; Perina, Sibilla

    2014-12-01

    Aims: Our dataset contains spectroscopic observations of 29 globular clusters in the Magellanic Clouds and the Milky Way performed with VLT/X-shooter over eight full nights. To derive robust results instrument and pipeline systematics have to be well understood and properly modeled. We aim at a consistent data reduction procedure with an accurate understanding of the measurement accuracy limitations. Here we present detailed data reduction procedures for the VLT/X-shooter UVB and VIS arm. These are not restricted to our particular dataset, but are generally applicable to different kinds of X-shooter data without major limitation on the astronomical object of interest. Methods: ESO's X-shooter pipeline (v1.5.0) performs well and reliably for the wavelength calibration and the associated rectification procedure, yet we find several weaknesses in the reduction cascade that are addressed with additional calibration steps, such as bad pixel interpolation, flat fielding, and slit illumination corrections. Furthermore, the instrumental PSF is analytically modeled and used to reconstruct flux losses at slit transit. This also forms the basis for an optimal extraction of point sources out of the two-dimensional pipeline product. Regular observations of spectrophotometric standard stars obtained from the X-shooter archive allow us to detect instrumental variability, which needs to be understood if a reliable absolute flux calibration is desired. Results: A cascade of additional custom calibration steps is presented that allows for an absolute flux calibration uncertainty of ≲10% under virtually every observational setup, provided that the signal-to-noise ratio is sufficiently high. The optimal extraction increases the signal-to-noise ratio typically by a factor of 1.5, while simultaneously correcting for resulting flux losses. The wavelength calibration is found to be accurate to an uncertainty level of Δλ ≃ 0.02 Å. Conclusions: We find that most of the X

  13. Multicomponent density functional theory embedding formulation

    Energy Technology Data Exchange (ETDEWEB)

    Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave, Urbana, Illinois 61801 (United States)

    2016-07-28

    Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF{sup −} molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

  14. Electronic structure of thin films by the self-consistent numerical-basis-set linear combination of atomic orbitals method: Ni(001)

    International Nuclear Information System (INIS)

    Wang, C.S.; Freeman, A.J.

    1979-01-01

    We present the self-consistent numerical-basis-set linear combination of atomic orbitals (LCAO) discrete variational method for treating the electronic structure of thin films. As in the case of bulk solids, this method provides for thin films accurate solutions of the one-particle local density equations with a non-muffin-tin potential. Hamiltonian and overlap matrix elements are evaluated accurately by means of a three-dimensional numerical Diophantine integration scheme. Application of this method is made to the self-consistent solution of one-, three-, and five-layer Ni(001) unsupported films. The LCAO Bloch basis set consists of valence orbitals (3d, 4s, and 4p states for transition metals) orthogonalized to the frozen-core wave functions. The self-consistent potential is obtained iteratively within the superposition of overlapping spherical atomic charge density model with the atomic configurations treated as adjustable parameters. Thus the crystal Coulomb potential is constructed as a superposition of overlapping spherically symmetric atomic potentials and, correspondingly, the local density Kohn-Sham (α = 2/3) potential is determined from a superposition of atomic charge densities. At each iteration in the self-consistency procedure, the crystal charge density is evaluated using a sampling of 15 independent k points in (1/8)th of the irreducible two-dimensional Brillouin zone. The total density of states (DOS) and projected local DOS (by layer plane) are calculated using an analytic linear energy triangle method (presented as an Appendix) generalized from the tetrahedron scheme for bulk systems. Distinct differences are obtained between the surface and central plane local DOS. The central plane DOS is found to converge rapidly to the DOS of bulk paramagnetic Ni obtained by Wang and Callaway. Only a very small surplus charge (0.03 electron/atom) is found on the surface planes, in agreement with jellium model calculations

  15. General general game AI

    OpenAIRE

    Togelius, Julian; Yannakakis, Georgios N.; 2016 IEEE Conference on Computational Intelligence and Games (CIG)

    2016-01-01

    Arguably the grand goal of artificial intelligence research is to produce machines with general intelligence: the capacity to solve multiple problems, not just one. Artificial intelligence (AI) has investigated the general intelligence capacity of machines within the domain of games more than any other domain given the ideal properties of games for that purpose: controlled yet interesting and computationally hard problems. This line of research, however, has so far focuse...

  16. Calculation of the valence charge density and binding energy in a simple metal according to the neutral atom method: the Hartree-Fock ionic potential

    International Nuclear Information System (INIS)

    Dagens, L.

    1975-01-01

    The neutral atom method is generalized in order to deal with a Hartree-Fock nonlocal ionic potential. It is used to test the following metal potential, based upon a theoretical analysis due to Hedin and Lundquist. The true HF potential is used to describe the ionic part and a simple local density scheme (the Gaspar-Kohn-Sham approximation) is used for the valence part. The method is first applied to the calculation of the rigid neutral atom valence density of a few simple metals and the corresponding form factor n(q). The choice of the ionic potential (HF or GKS) is found to have a small but significant effect as far as n(q) is concerned. A comparison with experiment is made for Al and Be, using the available X-rays structure factor measurements. Good agreement is obtained for Al with the recent results of Raccah and Heinrich. No agreement is obtained with the Be results of Brown, although the general behavior of the observed and theoretical n(g) as function of g (reciprocal vector length) are found to be quite similar. The binding energy is calculated for Li, Be, Na, Mg and Al, using the Nozieres-Pines formula for the valence-valence correlation energy. The agreement with observed values is improved considerably when the present (HF+GKS) scheme is used, instead of the HFS completely local density scheme used in a previous work. The remaining discrepancies may be ascribed to the inaccuracy of the NP formula and to the neglect of the whole valence-core correlation energy [fr

  17. Nilpotent -local finite groups

    Science.gov (United States)

    Cantarero, José; Scherer, Jérôme; Viruel, Antonio

    2014-10-01

    We provide characterizations of -nilpotency for fusion systems and -local finite groups that are inspired by known result for finite groups. In particular, we generalize criteria by Atiyah, Brunetti, Frobenius, Quillen, Stammbach and Tate.

  18. The RPA Atomization Energy Puzzle.

    Science.gov (United States)

    Ruzsinszky, Adrienn; Perdew, John P; Csonka, Gábor I

    2010-01-12

    There is current interest in the random phase approximation (RPA), a "fifth-rung" density functional for the exchange-correlation energy. RPA has full exact exchange and constructs the correlation with the help of the unoccupied Kohn-Sham orbitals. In many cases (uniform electron gas, jellium surface, and free atom), the correction to RPA is a short-ranged effect that is captured by a local spin density approximation (LSDA) or a generalized gradient approximation (GGA). Nonempirical density functionals for the correction to RPA were constructed earlier at the LSDA and GGA levels (RPA+), but they are constructed here at the fully nonlocal level (RPA++), using the van der Waals density functional (vdW-DF) of Langreth, Lundqvist, and collaborators. While they make important and helpful corrections to RPA total and ionization energies of free atoms, they correct the RPA atomization energies of molecules by only about 1 kcal/mol. Thus, it is puzzling that RPA atomization energies are, on average, about 10 kcal/mol lower than those of accurate values from experiment. We find here that a hybrid of 50% Perdew-Burke-Ernzerhof GGA with 50% RPA+ yields atomization energies much more accurate than either one does alone. This suggests a solution to the puzzle: While the proper correction to RPA is short-ranged in some systems, its contribution to the correlation hole can spread out in a molecule with multiple atomic centers, canceling part of the spread of the exact exchange hole (more so than in RPA or RPA+), making the true exchange-correlation hole more localized than in RPA or RPA+. This effect is not captured even by the vdW-DF nonlocality, but it requires the different kind of full nonlocality present in a hybrid functional.

  19. DGDFT: A massively parallel method for large scale density functional theory calculations.

    Science.gov (United States)

    Hu, Wei; Lin, Lin; Yang, Chao

    2015-09-28

    We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. By using the pole expansion and selected inversion technique to compute electron density, energy, and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that for the two-dimensional (2D) phosphorene systems studied here, using 37 basis functions per atom allows us to reach an accuracy level of 1.3 × 10(-4) Hartree/atom in terms of the error of energy and 6.2 × 10(-4) Hartree/bohr in terms of the error of atomic force, respectively. DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of 2D phosphorene systems with 3500-14 000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail.

  20. Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory.

    Science.gov (United States)

    Hu, Wei; Lin, Lin; Yang, Chao

    2015-12-21

    With the help of our recently developed massively parallel DGDFT (Discontinuous Galerkin Density Functional Theory) methodology, we perform large-scale Kohn-Sham density functional theory calculations on phosphorene nanoribbons with armchair edges (ACPNRs) containing a few thousands to ten thousand atoms. The use of DGDFT allows us to systematically achieve a conventional plane wave basis set type of accuracy, but with a much smaller number (about 15) of adaptive local basis (ALB) functions per atom for this system. The relatively small number of degrees of freedom required to represent the Kohn-Sham Hamiltonian, together with the use of the pole expansion the selected inversion (PEXSI) technique that circumvents the need to diagonalize the Hamiltonian, results in a highly efficient and scalable computational scheme for analyzing the electronic structures of ACPNRs as well as their dynamics. The total wall clock time for calculating the electronic structures of large-scale ACPNRs containing 1080-10,800 atoms is only 10-25 s per self-consistent field (SCF) iteration, with accuracy fully comparable to that obtained from conventional planewave DFT calculations. For the ACPNR system, we observe that the DGDFT methodology can scale to 5000-50,000 processors. We use DGDFT based ab initio molecular dynamics (AIMD) calculations to study the thermodynamic stability of ACPNRs. Our calculations reveal that a 2 × 1 edge reconstruction appears in ACPNRs at room temperature.

  1. DGDFT: A massively parallel method for large scale density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Wei, E-mail: whu@lbl.gov; Yang, Chao, E-mail: cyang@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Lin, Lin, E-mail: linlin@math.berkeley.edu [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Mathematics, University of California, Berkeley, California 94720 (United States)

    2015-09-28

    We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. By using the pole expansion and selected inversion technique to compute electron density, energy, and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that for the two-dimensional (2D) phosphorene systems studied here, using 37 basis functions per atom allows us to reach an accuracy level of 1.3 × 10{sup −4} Hartree/atom in terms of the error of energy and 6.2 × 10{sup −4} Hartree/bohr in terms of the error of atomic force, respectively. DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of 2D phosphorene systems with 3500-14 000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail.

  2. DGDFT: A massively parallel method for large scale density functional theory calculations

    International Nuclear Information System (INIS)

    Hu, Wei; Yang, Chao; Lin, Lin

    2015-01-01

    We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. By using the pole expansion and selected inversion technique to compute electron density, energy, and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that for the two-dimensional (2D) phosphorene systems studied here, using 37 basis functions per atom allows us to reach an accuracy level of 1.3 × 10 −4 Hartree/atom in terms of the error of energy and 6.2 × 10 −4 Hartree/bohr in terms of the error of atomic force, respectively. DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of 2D phosphorene systems with 3500-14 000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail

  3. On the universality of the long-/short-range separation in multiconfigurational density-functional theory

    Science.gov (United States)

    Fromager, Emmanuel; Toulouse, Julien; Jensen, Hans Jørgen Aa.

    2007-02-01

    In many cases, the dynamic correlation can be calculated quite accurately and at a fairly low computational cost in Kohn-Sham density-functional theory (KS-DFT), using current standard approximate functionals. However, in general, KS-DFT does not treat static correlation effects (near degeneracy) adequately which, on the other hand, can be described in wave-function theory (WFT), for example, with a multiconfigurational self-consistent field (MCSCF) model. It is therefore of high interest to develop a hybrid model which combines the best of both WFT and DFT approaches. The merge of WFT and DFT can be achieved by splitting the two-electron interaction into long-range and short-range parts. The long-range part is then treated by WFT and the short-range part by DFT. In this work the authors consider the so-called "erf" long-range interaction erf(μr12)/r12, which is based on the standard error function, and where μ is a free parameter which controls the range of the long-/short-range decomposition. In order to formulate a general method, they propose a recipe for the definition of an optimal μopt parameter, which is independent of the approximate short-range functional and the approximate wave function, and they discuss its universality. Calculations on a test set consisting of He, Be, Ne, Mg, H2, N2, and H2O yield μopt≈0.4a.u.. A similar analysis on other types of test systems such as actinide compounds is currently in progress. Using the value of 0.4a.u. for μ, encouraging results are obtained with the hybrid MCSCF-DFT method for the dissociation energies of H2, N2, and H2O, with both short-range local-density approximation and PBE-type functionals.

  4. A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Deng, Yunfeng [Guizhou Provincial Key Laboratory of Computational Nano-material Science, Guizhou Normal College, Guiyang 550018 (China); Department of Physics, Guizhou University, Guiyang 550025 (China); Gao, Bin, E-mail: bin.gao@uit.no [Guizhou Provincial Key Laboratory of Computational Nano-material Science, Guizhou Normal College, Guiyang 550018 (China); Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromsø—The Arctic University of Norway, N-9037 Tromsø (Norway); Deng, Mingsen, E-mail: deng@gznc.edu.cn [Guizhou Provincial Key Laboratory of Computational Nano-material Science, Guizhou Normal College, Guiyang 550018 (China); Luo, Yi [Guizhou Provincial Key Laboratory of Computational Nano-material Science, Guizhou Normal College, Guiyang 550018 (China); Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, SE-10691 Stockholm (Sweden)

    2014-03-28

    The core-hole excitation spectra—near-edge x-ray absorption spectroscopy (NEXAFS), x-ray emission spectroscopy (XES), and x-ray photoelectron spectroscopy (XPS) shake-up satellites have been simulated at the level of density functional theory for the azafullerene C{sub 59}N and its derivatives (C{sub 59}N){sup +}, C{sub 59}HN, (C{sub 59}N){sub 2}, and C{sub 59}N–C{sub 60}, in which the XPS shake-up satellites were simulated using our developed equivalent core hole Kohn-Sham (ECH-KS) density functional theory approach [B. Gao, Z. Wu, and Y. Luo, J. Chem. Phys. 128, 234704 (2008)] which aims for the study of XPS shake-up satellites of large-scale molecules. Our calculated spectra are generally in good agreement with available experimental results that validates the use of the ECH-KS method in the present work. The nitrogen K-edge NEXAFS, XES, and XPS shake-up satellites spectra in general can be used as fingerprints to distinguish the azafullerene C{sub 59}N and its different derivatives. Meanwhile, different carbon K-edge spectra could also provide detailed information of (local) electronic structures of different molecules. In particular, a peak (at around 284.5 eV) in the carbon K-edge NEXAFS spectrum of the heterodimer C{sub 59}N–C{sub 60} is confirmed to be related to the electron transfer from the C{sub 59}N part to the C{sub 60} part in this charge-transfer complex.

  5. Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement

    Science.gov (United States)

    Tran, Fabien; Ehsan, Sohaib; Blaha, Peter

    2018-02-01

    Based on the work of Gritsenko et al. (GLLB) [Phys. Rev. A 51, 1944 (1995), 10.1103/PhysRevA.51.1944], the method of Kuisma et al. [Phys. Rev. B 82, 115106 (2010), 10.1103/PhysRevB.82.115106] to calculate the band gap in solids was shown to be much more accurate than the common local density approximation (LDA) and generalized gradient approximation (GGA). The main feature of the GLLB-SC potential (SC stands for solid and correlation) is to lead to a nonzero derivative discontinuity that can be conveniently calculated and then added to the Kohn-Sham band gap for a comparison with the experimental band gap. In this work, a thorough comparison of GLLB-SC with other methods, e.g., the modified Becke-Johnson (mBJ) potential [Tran and Blaha, Phys. Rev. Lett. 102, 226401 (2009), 10.1103/PhysRevLett.102.226401], for electronic, magnetic, and density-related properties is presented. It is shown that for the band gap, GLLB-SC does not perform as well as mBJ for systems with a small band gap and strongly correlated systems, but is on average of similar accuracy as hybrid functionals. The results on itinerant metals indicate that GLLB-SC overestimates significantly the magnetic moment (much more than mBJ does), but leads to excellent results for the electric field gradient, for which mBJ is in general not recommended. In the aim of improving the results, variants of the GLLB-SC potential are also tested.

  6. Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project.

    Science.gov (United States)

    Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A; Oliveira, Micael J T; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Louie, Steven G; Aspuru-Guzik, Alán; Rubio, Angel; Marques, Miguel A L

    2012-06-13

    Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures.

  7. Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

    Science.gov (United States)

    Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A.; Oliveira, Micael J. T.; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Louie, Steven G.; Aspuru-Guzik, Alán; Rubio, Angel; Marques, Miguel A. L.

    2012-06-01

    Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures.

  8. Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

    International Nuclear Information System (INIS)

    Andrade, Xavier; Aspuru-Guzik, Alán; Alberdi-Rodriguez, Joseba; Rubio, Angel; Strubbe, David A; Louie, Steven G; Oliveira, Micael J T; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Marques, Miguel A L

    2012-01-01

    Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures. (topical review)

  9. Quantum Locality?

    Science.gov (United States)

    Stapp, Henry P.

    2012-05-01

    Robert Griffiths has recently addressed, within the framework of a `consistent quantum theory' that he has developed, the issue of whether, as is often claimed, quantum mechanics entails a need for faster-than-light transfers of information over long distances. He argues that the putative proofs of this property that involve hidden variables include in their premises some essentially classical-physics-type assumptions that are not entailed by the precepts of quantum mechanics. Thus whatever is proved is not a feature of quantum mechanics, but is a property of a theory that tries to combine quantum theory with quasi-classical features that go beyond what is entailed by quantum theory itself. One cannot logically prove properties of a system by establishing, instead, properties of a system modified by adding properties alien to the original system. Hence Griffiths' rejection of hidden-variable-based proofs is logically warranted. Griffiths mentions the existence of a certain alternative proof that does not involve hidden variables, and that uses only macroscopically described observable properties. He notes that he had examined in his book proofs of this general kind, and concluded that they provide no evidence for nonlocal influences. But he did not examine the particular proof that he cites. An examination of that particular proof by the method specified by his `consistent quantum theory' shows that the cited proof is valid within that restrictive version of quantum theory. An added section responds to Griffiths' reply, which cites general possibilities of ambiguities that might make what is to be proved ill-defined, and hence render the pertinent `consistent framework' ill defined. But the vagaries that he cites do not upset the proof in question, which, both by its physical formulation and by explicit identification, specify the framework to be used. Griffiths confirms the validity of the proof insofar as that pertinent framework is used. The section also shows

  10. Importance of finite-temperature exchange correlation for warm dense matter calculations.

    Science.gov (United States)

    Karasiev, Valentin V; Calderín, Lázaro; Trickey, S B

    2016-06-01

    The effects of an explicit temperature dependence in the exchange correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. The comparison is between the Karasiev-Sjostrom-Dufty-Trickey (KSDT) finite-temperature local-density approximation (TLDA) XC functional [Karasiev et al., Phys. Rev. Lett. 112, 076403 (2014)PRLTAO0031-900710.1103/PhysRevLett.112.076403] parametrized from restricted path-integral Monte Carlo data on the homogeneous electron gas (HEG) and the conventional Monte Carlo parametrization ground-state LDA XC [Perdew-Zunger (PZ)] functional evaluated with T-dependent densities. Both Kohn-Sham (KS) and orbital-free density-functional theories are used, depending upon computational resource demands. Compared to the PZ functional, the KSDT functional generally lowers the dc electrical conductivity of low-density Al, yielding improved agreement with experiment. The greatest lowering is about 15% for T=15 kK. Correspondingly, the KS band structure of low-density fcc Al from the KSDT functional exhibits a clear increase in interband separation above the Fermi level compared to the PZ bands. In some density-temperature regimes, the deuterium equations of state obtained from the two XC functionals exhibit pressure differences as large as 4% and a 6% range of differences. However, the hydrogen principal Hugoniot is insensitive to the explicit XC T dependence because of cancellation between the energy and pressure-volume work difference terms in the Rankine-Hugoniot equation. Finally, the temperature at which the HEG becomes unstable is T≥7200 K for the T-dependent XC, a result that the ground-state XC underestimates by about 1000 K.

  11. Electronic and structural properties of {beta}-Be{sub 3}N{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Mokhtari, A.; Akbarzadeh, H

    2002-12-01

    We report the results of a theoretical study of the electronic and structural properties of the hexagonal beryllium nitride, using first principle pseudopotential plane wave (PP-PW) as well as full potential linearized augmented plane wave (FP-LAPW) methods within density functional theory. In the case of PP-PW we generated the pseudopotential by the highly optimized Q{sub c}-tuning method and used the local density approximation and generalized gradient approximation (GGA) for the exchange-correlation potential. We applied pressure on the unit cell by the Wentzcovitch and traditional methods. In the FP-LAPW approach only the GGA was used for the exchange-correlation potential. Our calculated values for structural properties, based on both approaches are in reasonable agreement with experimental and other theoretical (Hartree Fock) results. By applying the above two approaches and also the Tight Binding Linear Muffin Thin Orbital method, the ground state Kohn-Sham eigenvalues were calculated. The energy bands in three cases were similar and except for the energy gap values they were in good agreement with other theoretical results. Various versions of GGA functionals are usually obtained by optimizing the exchange correlation energy E{sub XC} rather than the corresponding potential V{sub XC}. As these functionals are not able to simultaneously reproduce E{sub XC} and V{sub XC}, hence they cannot obtain an accurate value for the band gap which mainly depends on the potential. Engel and Vosko (Phys. Rev. B 47 (1993) 13164) have proposed an alternate form of GGA which is based on optimizing V{sub XC} instead of the integral quantity E{sub XC}. We used this functional to calculate the band gap and the result seems to be more reasonable. Finally the total and partial densities of states were calculated for each atom.

  12. A second-order unconstrained optimization method for canonical-ensemble density-functional methods

    Science.gov (United States)

    Nygaard, Cecilie R.; Olsen, Jeppe

    2013-03-01

    A second order converging method of ensemble optimization (SOEO) in the framework of Kohn-Sham Density-Functional Theory is presented, where the energy is minimized with respect to an ensemble density matrix. It is general in the sense that the number of fractionally occupied orbitals is not predefined, but rather it is optimized by the algorithm. SOEO is a second order Newton-Raphson method of optimization, where both the form of the orbitals and the occupation numbers are optimized simultaneously. To keep the occupation numbers between zero and two, a set of occupation angles is defined, from which the occupation numbers are expressed as trigonometric functions. The total number of electrons is controlled by a built-in second order restriction of the Newton-Raphson equations, which can be deactivated in the case of a grand-canonical ensemble (where the total number of electrons is allowed to change). To test the optimization method, dissociation curves for diatomic carbon are produced using different functionals for the exchange-correlation energy. These curves show that SOEO favors symmetry broken pure-state solutions when using functionals with exact exchange such as Hartree-Fock and Becke three-parameter Lee-Yang-Parr. This is explained by an unphysical contribution to the exact exchange energy from interactions between fractional occupations. For functionals without exact exchange, such as local density approximation or Becke Lee-Yang-Parr, ensemble solutions are favored at interatomic distances larger than the equilibrium distance. Calculations on the chromium dimer are also discussed. They show that SOEO is able to converge to ensemble solutions for systems that are more complicated than diatomic carbon.

  13. Local Content

    CSIR Research Space (South Africa)

    Gibberd, Jeremy

    2016-10-01

    Full Text Available Local content refers to materials and products made in a country as opposed those that are imported. There is an increasing interest in the concept of local content as a means of supporting local economies and providing jobs (Belderbos & Sleuwaegen...

  14. [Local anaesthesia in ruminants].

    Science.gov (United States)

    Nuss, Karl; Schwarz, Andrea; Ringer, Simone

    2017-06-20

    The use of local anaesthesia in ruminants allows many surgical procedures to be conducted free of pain, efficiently and inexpensively in the field. Local anaesthesia combined with sedation and immobilisation of the animal can replace general anaesthesia for many procedures (e. g. castration, claw amputation). The level of difficulty differs among various local anaesthetic techniques: local infiltration of tissue or anaesthesia of the cornual nerve are easily performed, whereas local anaesthesia of the eye, regional anaesthesia in limbs or anaesthesia for umbilical surgery are more difficult to carry out. This article presents an illustrated overview of the most common local anaesthetic procedures in cattle as well as in small ruminants and serves as a practical guide for veterinarians in the field. In principle, these techniques can likewise be applied in other ruminants or artiodactyls.

  15. Multipartite omnidirectional generalized Bell inequality

    OpenAIRE

    Nagata, Koji

    2007-01-01

    We derive a multipartite generalized Bell inequality which involves the entire range of settings for each of the local observers. Especially, it is applied to show non-local behavior of a six-qubit mixture of Greenberger-Horne-Zeilinger correlations stronger than previous Bell inequalities. For certain noise admixture to the correlations an explicit local realistic model exists in the case of a standard Bell experiment. Bell experiments with many local settings reveal the non-locality of the ...

  16. Generalized functions

    CERN Document Server

    Gelfand, I M; Graev, M I; Vilenkin, N Y; Pyatetskii-Shapiro, I I

    Volume 1 is devoted to basics of the theory of generalized functions. The first chapter contains main definitions and most important properties of generalized functions as functional on the space of smooth functions with compact support. The second chapter talks about the Fourier transform of generalized functions. In Chapter 3, definitions and properties of some important classes of generalized functions are discussed; in particular, generalized functions supported on submanifolds of lower dimension, generalized functions associated with quadratic forms, and homogeneous generalized functions are studied in detail. Many simple basic examples make this book an excellent place for a novice to get acquainted with the theory of generalized functions. A long appendix presents basics of generalized functions of complex variables.

  17. Quantum Locality?

    Energy Technology Data Exchange (ETDEWEB)

    Stapp, Henry

    2011-11-10

    Robert Griffiths has recently addressed, within the framework of a ‘consistent quantum theory’ (CQT) that he has developed, the issue of whether, as is often claimed, quantum mechanics entails a need for faster-than-light transfers of information over long distances. He argues, on the basis of his examination of certain arguments that claim to demonstrate the existence of such nonlocal influences, that such influences do not exist. However, his examination was restricted mainly to hidden-variable-based arguments that include in their premises some essentially classical-physics-type assumptions that are fundamentally incompatible with the precepts of quantum physics. One cannot logically prove properties of a system by attributing to the system properties alien to that system. Hence Griffiths’ rejection of hidden-variable-based proofs is logically warranted. Griffiths mentions the existence of a certain alternative proof that does not involve hidden variables, and that uses only macroscopically described observable properties. He notes that he had examined in his book proofs of this general kind, and concluded that they provide no evidence for nonlocal influences. But he did not examine the particular proof that he cites. An examination of that particular proof by the method specified by his ‘consistent quantum theory’ shows that the cited proof is valid within that restrictive framework. This necessary existence, within the ‘consistent’ framework, of long range essentially instantaneous influences refutes the claim made by Griffiths that his ‘consistent’ framework is superior to the orthodox quantum theory of von Neumann because it does not entail instantaneous influences. An added section responds to Griffiths’ reply, which cites a litany of ambiguities that seem to restrict, devastatingly, the scope of his CQT formalism, apparently to buttress his claim that my use of that formalism to validate the nonlocality theorem is flawed. But the

  18. Localized superconductors

    International Nuclear Information System (INIS)

    Ma, M.; Lee, P.A.

    1985-01-01

    We study the effects of Anderson localization on superconductivity by using a Bardeen-Cooper-Schrieffer (BCS)-type trial wave function which pairs electrons in exact time-reversed eigenstates of the single-particle Hamiltonian. Within this approximation, and neglecting localization effects on the effective Coulomb repulsion and the electron-phonon coupling, we find that superconductivity persists below the mobility edge. In fact, Anderson's theorem is valid in the localized phase as long as rhoΔ 0 L/sup d/ > 1 (rho is the density of states averaged over +- Δ 0 of the Fermi energy, Δ 0 the BCS gap parameter, and L the localization length). Hence the gap order parameter Δ(r) remains uniform in space at the BCS value Δ 0 . The superfluid density and response to electromagnetic perturbations, however, show marked differences from the ''dirty superconductor'' regime. For rhoΔ 0 L/sup d/ < 1, Δ(r) fluctuates spatially and eventually drops to zero. In the limit when states are site localized, the system crosses over into the ''Anderson negative-U glass.'' Considerations beyond the trial wave-function approximation will speed up the destruction of superconductivity. The superconductor formed from localized states has the property that its quasiparticle excitations are also localized. Such excitations can be probed by observing the normal current in a tunneling junction

  19. New Communication Technologies, Local Journalism and the Perception of Locality

    Directory of Open Access Journals (Sweden)

    Ali ÖZCAN

    2016-12-01

    Full Text Available Studies on local journalism as an important element of participatory democracy generally focus on the history of the local press, the financial insufficiencies of local newspapers as well as technical/ technological incompetency that occurs as a result of these factors. This research analyzes local newspapers with a new scientific point of view by focusing on the perception of locality as a mental projection of geographical constraint. Perspectives regarding the transformations on perceptions of locality as a result of the disappearance of time and space constraints due to new communication technologies, and the opportunities that new communication environments offer to local newspapers will be provided. Moreover, the ways in which local newspapers reflect on locality with their printed versions under time and space constraints will be analyzed. The research scope of the study has been limited to 15 newspapers in Konya. Structured interviews and content analysis methods were used for data collection and analysis.

  20. General Editorial

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education. General Editorial. Articles in Resonance – Journal of Science Education. Volume 19 Issue 1 January 2014 pp 1-2 General Editorial. General Editorial on Publication Ethics · R Ramaswamy · More Details Fulltext PDF. Volume 19 Issue 1 January 2014 pp 3-3 ...

  1. Localized Scleroderma

    Science.gov (United States)

    ... How Is Localized Scleroderma Diagnosed? Doctors who are familiar with scleroderma, or who are experts at examining ... systemic treatment with a medication or other treatment interventions (for example, ultraviolet light), are reserved for more ...

  2. Generalized optical theorems

    International Nuclear Information System (INIS)

    Cahill, K.

    1975-11-01

    Local field theory is used to derive formulas that express certain boundary values of the N-point function as sums of products of scattering amplitudes. These formulas constitute a generalization of the optical theorem and facilitate the analysis of multiparticle scattering functions [fr

  3. Generalized Hardy's Paradox

    Science.gov (United States)

    Jiang, Shu-Han; Xu, Zhen-Peng; Su, Hong-Yi; Pati, Arun Kumar; Chen, Jing-Ling

    2018-01-01

    Here, we present the most general framework for n -particle Hardy's paradoxes, which include Hardy's original one and Cereceda's extension as special cases. Remarkably, for any n ≥3 , we demonstrate that there always exist generalized paradoxes (with the success probability as high as 1 /2n -1) that are stronger than the previous ones in showing the conflict of quantum mechanics with local realism. An experimental proposal to observe the stronger paradox is also presented for the case of three qubits. Furthermore, from these paradoxes we can construct the most general Hardy's inequalities, which enable us to detect Bell's nonlocality for more quantum states.

  4. Locals Collection

    Directory of Open Access Journals (Sweden)

    Stephen Hastings-King

    2010-03-01

    Full Text Available A locals collection is a set of parameters that are used to delimit data-mining operations. This piece uses a collection of locals from around Essex Massachusetts to shape and delimit an interrogation of post-reality in contemporary America. It explores the notion of crisis, the possibility of a crisis of empire that may or may not emerge in a media-space that does not allow crisis of empire to be mentioned and relations this maybe-crisis to the various levels of economic dysfunction that have become evident since late 2008. But mostly this piece explores ways in which particular stories about particular people do and do not link/link to these larger-scale narratives. This is the first of a potential series of locals collections that will mine the American post-real.

  5. Generalized product

    OpenAIRE

    Greco, Salvatore; Mesiar, Radko; Rindone, Fabio

    2014-01-01

    Aggregation functions on [0,1] with annihilator 0 can be seen as a generalized product on [0,1]. We study the generalized product on the bipolar scale [–1,1], stressing the axiomatic point of view. Based on newly introduced bipolar properties, such as the bipolar increasingness, bipolar unit element, bipolar idempotent element, several kinds of generalized bipolar product are introduced and studied. A special stress is put on bipolar semicopulas, bipolar quasi-copulas and bipolar copulas.

  6. A method of orbital analysis for large-scale first-principles simulations

    International Nuclear Information System (INIS)

    Ohwaki, Tsukuru; Otani, Minoru; Ozaki, Taisuke

    2014-01-01

    An efficient method of calculating the natural bond orbitals (NBOs) based on a truncation of the entire density matrix of a whole system is presented for large-scale density functional theory calculations. The method recovers an orbital picture for O(N) electronic structure methods which directly evaluate the density matrix without using Kohn-Sham orbitals, thus enabling quantitative analysis of chemical reactions in large-scale systems in the language of localized Lewis-type chemical bonds. With the density matrix calculated by either an exact diagonalization or O(N) method, the computational cost is O(1) for the calculation of NBOs associated with a local region where a chemical reaction takes place. As an illustration of the method, we demonstrate how an electronic structure in a local region of interest can be analyzed by NBOs in a large-scale first-principles molecular dynamics simulation for a liquid electrolyte bulk model (propylene carbonate + LiBF 4 )

  7. Generalized connectivity of graphs

    CERN Document Server

    Li, Xueliang

    2016-01-01

    Noteworthy results, proof techniques, open problems and conjectures in generalized (edge-) connectivity are discussed in this book. Both theoretical and practical analyses for generalized (edge-) connectivity of graphs are provided. Topics covered in this book include: generalized (edge-) connectivity of graph classes, algorithms, computational complexity, sharp bounds, Nordhaus-Gaddum-type results, maximum generalized local connectivity, extremal problems, random graphs, multigraphs, relations with the Steiner tree packing problem and generalizations of connectivity. This book enables graduate students to understand and master a segment of graph theory and combinatorial optimization. Researchers in graph theory, combinatorics, combinatorial optimization, probability, computer science, discrete algorithms, complexity analysis, network design, and the information transferring models will find this book useful in their studies.

  8. Local equilibrium

    Energy Technology Data Exchange (ETDEWEB)

    Anon.

    1984-12-15

    From 3-6 September the First International Workshop on Local Equilibrium in Strong Interaction Physics took place in Bad-Honnef at the Physics Centre of the German Physical Society. A number of talks covered the experimental and theoretical investigation of the 'hotspots' effect, both in high energy particle physics and in intermediate energy nuclear physics.

  9. Multipartite omnidirectional generalized Bell inequality

    International Nuclear Information System (INIS)

    Nagata, Koji

    2007-01-01

    We derive a multipartite generalized Bell inequality which involves the entire range of settings for each of the local observers. Especially, it is applied to show non-local behavior of a six-qubit mixture of Greenberger-Horne-Zeilinger correlations stronger than previous Bell inequalities. For certain noise admixture to the correlations an explicit local realistic model exists in the case of a standard Bell experiment. Bell experiments with many local settings reveal the non-locality of the state. It turns out that the new inequality is more stringent than many other Bell inequalities in the specific quantum state

  10. Multipartite omnidirectional generalized Bell inequality

    Energy Technology Data Exchange (ETDEWEB)

    Nagata, Koji [Department of Physics, Korea Advanced Institute of Science and Technology, Daejeon 305-701 (Korea, Republic of)

    2007-10-26

    We derive a multipartite generalized Bell inequality which involves the entire range of settings for each of the local observers. Especially, it is applied to show non-local behavior of a six-qubit mixture of Greenberger-Horne-Zeilinger correlations stronger than previous Bell inequalities. For certain noise admixture to the correlations an explicit local realistic model exists in the case of a standard Bell experiment. Bell experiments with many local settings reveal the non-locality of the state. It turns out that the new inequality is more stringent than many other Bell inequalities in the specific quantum state.

  11. General relativity

    International Nuclear Information System (INIS)

    Kenyon, I.R.

    1990-01-01

    General relativity is discussed in this book at a level appropriate to undergraduate students of physics and astronomy. It describes concepts and experimental results, and provides a succinct account of the formalism. A brief review of special relativity is followed by a discussion of the equivalence principle and its implications. Other topics covered include the concepts of curvature and the Schwarzschild metric, test of the general theory, black holes and their properties, gravitational radiation and methods for its detection, the impact of general relativity on cosmology, and the continuing search for a quantum theory of gravity. (author)

  12. Net Locality

    DEFF Research Database (Denmark)

    de Souza e Silva, Adriana Araujo; Gordon, Eric

    Provides an introduction to the new theory of Net Locality and the profound effect on individuals and societies when everything is located or locatable. Describes net locality as an emerging form of location awareness central to all aspects of digital media, from mobile phones, to Google Maps......, to location-based social networks and games, such as Foursquare and facebook. Warns of the threats these technologies, such as data surveillance, present to our sense of privacy, while also outlining the opportunities for pro-social developments. Provides a theory of the web in the context of the history...... of emerging technologies, from GeoCities to GPS, Wi-Fi, Wiki Me, and Google Android....

  13. Inference for local autocorrelations in locally stationary models.

    Science.gov (United States)

    Zhao, Zhibiao

    2015-04-01

    For non-stationary processes, the time-varying correlation structure provides useful insights into the underlying model dynamics. We study estimation and inferences for local autocorrelation process in locally stationary time series. Our constructed simultaneous confidence band can be used to address important hypothesis testing problems, such as whether the local autocorrelation process is indeed time-varying and whether the local autocorrelation is zero. In particular, our result provides an important generalization of the R function acf() to locally stationary Gaussian processes. Simulation studies and two empirical applications are developed. For the global temperature series, we find that the local autocorrelations are time-varying and have a "V" shape during 1910-1960. For the S&P 500 index, we conclude that the returns satisfy the efficient-market hypothesis whereas the magnitudes of returns show significant local autocorrelations.

  14. Local supertwistors

    International Nuclear Information System (INIS)

    Merkulov, S.A.

    1987-01-01

    Geometry of local supertwistors is investigated. It is proved that the Yang-Mills equations for the introduced ansatz for supertwistor connection are equivalent to free bach equations, describing the dynamics of N=1 conformal supergravity. Analogous interpretation of the dynamics of N=1 conformal supergravity coupled to a vector superfield is proposed. It is proved that any complex conformally right or left flat superspace automatically satisfies the Bach equations

  15. Density functional application to strongly correlated electron systems

    International Nuclear Information System (INIS)

    Eschrig, H.; Koepernik, K.; Chaplygin, I.

    2003-01-01

    The local spin density approximation plus onsite Coulomb repulsion approach (LSDA+U) to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site interaction matrix elements linking them to the values of U and J is presented. All necessary expressions for an implementation of LSDA+U into a non-orthogonal basis solver for the Kohn-Sham equations are given, and implementation into the full-potential local-orbital solver (Phys. Rev. B 59 (1999) 1743) is made. Results of application to several planar cuprate structures are reported in detail and conclusions on the interpretation of the physics of the electronic structure of the cuprates are drawn

  16. General problems

    International Nuclear Information System (INIS)

    2005-01-01

    This article presents the general problems as natural disasters, consequences of global climate change, public health, the danger of criminal actions, the availability to information about problems of environment

  17. Generalized Recovery

    DEFF Research Database (Denmark)

    Jensen, Christian Skov; Lando, David; Pedersen, Lasse Heje

    We characterize when physical probabilities, marginal utilities, and the discount rate can be recovered from observed state prices for several future time periods. Our characterization makes no assumptions of the probability distribution, thus generalizing the time-homogeneous stationary model...

  18. General Conformity

    Science.gov (United States)

    The General Conformity requirements ensure that the actions taken by federal agencies in nonattainment and maintenance areas do not interfere with a state’s plans to meet national standards for air quality.

  19. A generalized gyrokinetic Poisson solver

    International Nuclear Information System (INIS)

    Lin, Z.; Lee, W.W.

    1995-03-01

    A generalized gyrokinetic Poisson solver has been developed, which employs local operations in the configuration space to compute the polarization density response. The new technique is based on the actual physical process of gyrophase-averaging. It is useful for nonlocal simulations using general geometry equilibrium. Since it utilizes local operations rather than the global ones such as FFT, the new method is most amenable to massively parallel algorithms

  20. Forces in general relativity

    International Nuclear Information System (INIS)

    Ridgely, Charles T

    2010-01-01

    Many textbooks dealing with general relativity do not demonstrate the derivation of forces in enough detail. The analyses presented herein demonstrate straightforward methods for computing forces by way of general relativity. Covariant divergence of the stress-energy-momentum tensor is used to derive a general expression of the force experienced by an observer in general coordinates. The general force is then applied to the local co-moving coordinate system of a uniformly accelerating observer, leading to an expression of the inertial force experienced by the observer. Next, applying the general force in Schwarzschild coordinates is shown to lead to familiar expressions of the gravitational force. As a more complex demonstration, the general force is applied to an observer in Boyer-Lindquist coordinates near a rotating, Kerr black hole. It is then shown that when the angular momentum of the black hole goes to zero, the force on the observer reduces to the force on an observer held stationary in Schwarzschild coordinates. As a final consideration, the force on an observer moving in rotating coordinates is derived. Expressing the force in terms of Christoffel symbols in rotating coordinates leads to familiar expressions of the centrifugal and Coriolis forces on the observer. It is envisioned that the techniques presented herein will be most useful to graduate level students, as well as those undergraduate students having experience with general relativity and tensor analysis.

  1. Rationalising localism and brokerage

    DEFF Research Database (Denmark)

    Kusche, Isabel

    2017-01-01

    . The article employs the notion of global scripts and the concept of domestication of global trends in order to analyse how the question of the appropriate relationship between deputies and voters is informed both by a general trend towards the professionalisation of politicians and a domestic tradition...... of the domestic setting on the other. In this way the article contributes to a better understanding of the entanglement of the global and the local....

  2. Generalized polygons

    CERN Document Server

    Van Maldeghem, Hendrik

    1998-01-01

    Generalized Polygons is the first book to cover, in a coherent manner, the theory of polygons from scratch. In particular, it fills elementary gaps in the literature and gives an up-to-date account of current research in this area, including most proofs, which are often unified and streamlined in comparison to the versions generally known. Generalized Polygons will be welcomed both by the student seeking an introduction to the subject as well as the researcher who will value the work as a reference. In particular, it will be of great value for specialists working in the field of generalized polygons (which are, incidentally, the rank 2 Tits-buildings) or in fields directly related to Tits-buildings, incidence geometry and finite geometry. The approach taken in the book is of geometric nature, but algebraic results are included and proven (in a geometric way!). A noteworthy feature is that the book unifies and generalizes notions, definitions and results that exist for quadrangles, hexagons, octagons - in the ...

  3. Local supertwistors

    International Nuclear Information System (INIS)

    Merkulov, S.A.

    1987-01-01

    The geometry of local supertwistors is investigated. An ansatz on the form of the supertwistor superconnection is introduced. Because of this restriction on the form of such a superconnection the Yang-Mills equations for the superconnection turn out to be equivalent to the free Bach equations describing the dynamics of simple conformal supergravity. It is shown that the equations of motion of conformal supergravity interacting with a vector superfield admit an analogous interpretation. It is proved that an arbitrary conformally right-flat or left-flat superspace is automatically a solution of the Bach equations

  4. String-localized quantum fields

    International Nuclear Information System (INIS)

    Mund, Jens; Santos, Jose Amancio dos; Silva, Cristhiano Duarte; Oliveira, Erichardson de

    2009-01-01

    Full text. The principles of physics admit (unobservable) quantum fields which are localized not on points, but on strings in the sense of Mandelstam: a string emanates from a point in Minkowski space and extends to infinity in some space-like direction. This type of localization might permit the construction of new models, for various reasons: (a) in general, weaker localization implies better UV behaviour. Therefore, the class of renormalizable interactions in the string-localized has a chance to be larger than in the point-localized case; (b) for certain particle types, there are no point-localized (free) quantum fields - for example Anyons in d = 2 + 1, and Wigner's massless 'infinite spin' particles. For the latter, free string-localized quantum fields have been constructed; (c) in contrast to the point-localized case, string-localization admits covariant vector/tensor potentials for fotons and gravitons in a Hilbert space representation with positive energy. We shall present free string-localized quantum fields for various particle types, and some ideas about the perturbative construction of interacting string-localized fields. A central point will be an analogue of gauge theories, completely within a Hilbert space and without ghosts, trading gauge dependence with dependence on the direction of the localization string. In order to discuss renormalizability (item (a)), methods from microlocal analysis (wave front set and scaling degree) are needed. (author)

  5. General conclusions

    International Nuclear Information System (INIS)

    Tubiana, M.

    1993-01-01

    In conclusion, a general consensus of a number of points which the author endeavours to summarize in this article: -doctors are an excellent channel for passing on information to the public -doctors feel that they do not know enough about the subject and a training on radiobiology and radiation protection is a necessity for them -communication between doctors and the general public is poor in this field -research should be encouraged in numerous areas such as: carcinogenic effect of low doses of radiation, pedagogy and risk perception

  6. Zeroth order regular approximation approach to electric dipole moment interactions of the electron

    Science.gov (United States)

    Gaul, Konstantin; Berger, Robert

    2017-07-01

    A quasi-relativistic two-component approach for an efficient calculation of P ,T -odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock and a complex generalized Kohn-Sham scheme within the zeroth order regular approximation. In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electric field acting on the unpaired electron for RaF, BaF, YbF, and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.

  7. GENERAL Iarticle

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 8; Issue 2. Supersymmetry. Akshay Kulkarni P Ramadevi. General Article Volume 8 Issue 2 February 2003 pp 28-41 ... Author Affiliations. Akshay Kulkarni1 P Ramadevi1. Physics Department, Indian Institute of Technology, Mumbai 400 076, India.

  8. General indicators

    International Nuclear Information System (INIS)

    2003-01-01

    This document summarizes the main 2002 energy indicators for France. A first table lists the evolution of general indicators between 1973 and 2002: energy bill, price of imported crude oil, energy independence, primary and final energy consumption. The main 2002 results are detailed separately for natural gas, petroleum and coal (consumption, imports, exports, production, stocks, prices). (J.S.)

  9. Generalized Recovery

    DEFF Research Database (Denmark)

    Jensen, Christian Skov; Lando, David; Pedersen, Lasse Heje

    We characterize when physical probabilities, marginal utilities, and the discount rate can be recovered from observed state prices for several future time periods. We make no assumptions of the probability distribution, thus generalizing the time-homogeneous stationary model of Ross (2015). Recov...

  10. GENERAL SURGERY

    African Journals Online (AJOL)

    Department of Surgery, University of Cape Town Health Sciences Faculty, Groote Schuur Hospital, Observatory, Cape Town,. South Africa ... included all district, regional and tertiary hospitals in the nine provinces. Clinics and so-called ..... large contingency of senior general surgeons from countries such as Cuba, who have ...

  11. GENERAL SURGERY

    African Journals Online (AJOL)

    effect of fatigue on patient safety, and owing to increasing emphasis on lifestyle issues .... increasing emphasis on an appropriate work-life balance in professional life.10 ... experience, were the most negative about the EWTD in general.3,13 ...

  12. GENERAL SURGERY

    African Journals Online (AJOL)

    in the endoscopy room. GENERAL SURGERY. T du Toit, O C Buchel, S J A Smit. Department of Surgery, University of the Free State, Bloemfontein, ... The lack of video instrumentation in developing countries: Redundant fibre-optic instruments (the old. “eye scope”) are still being used. This instrument brings endoscopists ...

  13. General Assembly

    CERN Multimedia

    Staff Association

    2016-01-01

    5th April, 2016 – Ordinary General Assembly of the Staff Association! In the first semester of each year, the Staff Association (SA) invites its members to attend and participate in the Ordinary General Assembly (OGA). This year the OGA will be held on Tuesday, April 5th 2016 from 11:00 to 12:00 in BE Auditorium, Meyrin (6-2-024). During the Ordinary General Assembly, the activity and financial reports of the SA are presented and submitted for approval to the members. This is the occasion to get a global view on the activities of the SA, its financial management, and an opportunity to express one’s opinion, including taking part in the votes. Other points are listed on the agenda, as proposed by the Staff Council. Who can vote? Only “ordinary” members (MPE) of the SA can vote. Associated members (MPA) of the SA and/or affiliated pensioners have a right to vote on those topics that are of direct interest to them. Who can give his/her opinion? The Ordinary General Asse...

  14. GENERAL SURGERY

    African Journals Online (AJOL)

    could cripple the global economy. Greater attention ... Africa and 5.7 general surgeons per 100 000 in the US.12 One of the key ... 100 000 insured population working in the private sector, which is comparable with the United States (US).

  15. Necklaces: Generalizations

    Indian Academy of Sciences (India)

    IAS Admin

    . A q-ary necklace of length n is an equivalence class of q-coloured strings of length n under rota- tion. In this article, we study various generaliza- tions and derive analytical expressions to count the number of these generalized necklaces.

  16. Generalized Recovery

    DEFF Research Database (Denmark)

    Lando, David; Pedersen, Lasse Heje; Jensen, Christian Skov

    We characterize when physical probabilities, marginal utilities, and the discount rate can be recovered from observed state prices for several future time periods. We make no assumptions of the probability distribution, thus generalizing the time-homogeneous stationary model of Ross (2015...... our model empirically, testing the predictive power of the recovered expected return and other recovered statistics....

  17. General Relativity

    CERN Document Server

    Straumann, Norbert

    2013-01-01

    This book provides a completely revised and expanded version of the previous classic edition ‘General Relativity and Relativistic Astrophysics’. In Part I the foundations of general relativity are thoroughly developed, while Part II is devoted to tests of general relativity and many of its applications. Binary pulsars – our best laboratories for general relativity – are studied in considerable detail. An introduction to gravitational lensing theory is included as well, so as to make the current literature on the subject accessible to readers. Considerable attention is devoted to the study of compact objects, especially to black holes. This includes a detailed derivation of the Kerr solution, Israel’s proof of his uniqueness theorem, and a derivation of the basic laws of black hole physics. Part II ends with Witten’s proof of the positive energy theorem, which is presented in detail, together with the required tools on spin structures and spinor analysis. In Part III, all of the differential geomet...

  18. Quantal density functional theory

    CERN Document Server

    Sahni, Viraht

    2016-01-01

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

  19. Exchange functional by a range-separated exchange hole

    International Nuclear Information System (INIS)

    Toyoda, Masayuki; Ozaki, Taisuke

    2011-01-01

    An approximation to the exchange-hole density is proposed for the evaluation of the exact exchange energy in electronic structure calculations within the density-functional theory and the Kohn-Sham scheme. Based on the localized nature of density matrix, the exchange hole is divided into the short-range (SR) and long-range (LR) parts by using an adequate filter function, where the LR part is deduced by matching of moments with the exactly calculated SR counterpart, ensuring the correct asymptotic -1/r behavior of the exchange potential. With this division, the time-consuming integration is truncated at a certain interaction range, largely reducing the computation cost. The total energies, exchange energies, exchange potentials, and eigenvalues of the highest-occupied orbitals are calculated for the noble-gas atoms. The close agreement of the results with the exact values suggests the validity of the approximation.

  20. Bipolarons in metal-metal halide solutions

    Energy Technology Data Exchange (ETDEWEB)

    Fois, E.S.; Selloni, A.; Parrinello, M.; Car, R.

    1988-06-02

    A novel molecular dynamics method is used to follow the adiabatic dynamics of two electrons solvated in molten KCl. The electrons are treated quantum mechanically within the local spin density approximation. A coupled set of Newtonian and time-dependent Schroedinger-like equations is used to describe the evolution of the ions and of the Kohn-Sham orbitals. The authors find that parallel spin electrons repel each other and form separate F-center-like states. Antiparallel spin electrons, instead, attract each other and coalesce into a single bipolaronic complex. The electrons sit mostly in an ionic cavity which is surrounded by cations. The diffusion of the bipolaron, while bound, occurs on an ionic time scale. However, dissociation processes occur during which the electrons can acquire a high mobility leading on average to a large electronic diffusion.

  1. Real space pseudopotential calculations for size trends in Ga- and Al-doped zinc oxide nanocrystals with wurtzite and zincblende structures

    Energy Technology Data Exchange (ETDEWEB)

    Bobbitt, N. Scott; Kim, Minjung [Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712 (United States); Sai, Na [Department of Physics, The University of Texas at Austin, Austin, Texas 78712 (United States); Marom, Noa [Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana, 70118 (United States); Chelikowsky, James R. [Center for Computational Materials, Institute for Computational Engineering and Sciences, Departments of Physics and Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712 (United States)

    2014-09-07

    Zinc oxide is often used as a popular inexpensive transparent conducting oxide. Here, we employ density functional theory and local density approximation to examine the effects of quantum confinement in doped nanocrystals of this material. Specifically, we examine the addition of Ga and Al dopants to ZnO nanocrystals on the order of 1.0 nm. We find that the inclusion of these dopants is energetically less favorable in smaller particles and that the electron binding energy, which is associated with the dopant activation, decreases with the nanocrystal size. We find that the introduction of impurities does not alter significantly the Kohn-Sham eigenspectrum for small nanocrystals of ZnO. The added electron occupies the lowest existing state, i.e., no new bound state is introduced in the gap. We verify this assertion with hybrid functional calculations.

  2. GW Calculations of Materials on the Intel Xeon-Phi Architecture

    Science.gov (United States)

    Deslippe, Jack; da Jornada, Felipe H.; Vigil-Fowler, Derek; Biller, Ariel; Chelikowsky, James R.; Louie, Steven G.

    Intel Xeon-Phi processors are expected to power a large number of High-Performance Computing (HPC) systems around the United States and the world in the near future. We evaluate the ability of GW and pre-requisite Density Functional Theory (DFT) calculations for materials on utilizing the Xeon-Phi architecture. We describe the optimization process and performance improvements achieved. We find that the GW method, like other higher level Many-Body methods beyond standard local/semilocal approximations to Kohn-Sham DFT, is particularly well suited for many-core architectures due to the ability to exploit a large amount of parallelism over plane-waves, band-pairs and frequencies. Support provided by the SCIDAC program, Department of Energy, Office of Science, Advanced Scientic Computing Research and Basic Energy Sciences. Grant Numbers DE-SC0008877 (Austin) and DE-AC02-05CH11231 (LBNL).

  3. Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.

    Science.gov (United States)

    Ren, Xinguo; Tkatchenko, Alexandre; Rinke, Patrick; Scheffler, Matthias

    2011-04-15

    The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density-functional theory. However, the standard RPA practice--evaluating both the EX and the RPA correlation energies using Kohn-Sham (KS) orbitals from local or semilocal exchange-correlation functionals--leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior can be corrected by adding a "single excitation" contribution, so far not included in the standard RPA scheme. A similar improvement can also be achieved by replacing the non-self-consistent EX total energy by the corresponding self-consistent Hartree-Fock total energy, while retaining the RPA correlation energy evaluated using KS orbitals. Both schemes achieve chemical accuracy for a standard benchmark set of noncovalent intermolecular interactions.

  4. Plasmonic resonances of nanoparticles from large-scale quantum mechanical simulations

    Science.gov (United States)

    Zhang, Xu; Xiang, Hongping; Zhang, Mingliang; Lu, Gang

    2017-09-01

    Plasmonic resonance of metallic nanoparticles results from coherent motion of its conduction electrons, driven by incident light. For the nanoparticles less than 10 nm in diameter, localized surface plasmonic resonances become sensitive to the quantum nature of the conduction electrons. Unfortunately, quantum mechanical simulations based on time-dependent Kohn-Sham density functional theory are computationally too expensive to tackle metal particles larger than 2 nm. Herein, we introduce the recently developed time-dependent orbital-free density functional theory (TD-OFDFT) approach which enables large-scale quantum mechanical simulations of plasmonic responses of metallic nanostructures. Using TD-OFDFT, we have performed quantum mechanical simulations to understand size-dependent plasmonic response of Na nanoparticles and plasmonic responses in Na nanoparticle dimers and trimers. An outlook of future development of the TD-OFDFT method is also presented.

  5. Conjugate-gradient optimization method for orbital-free density functional calculations.

    Science.gov (United States)

    Jiang, Hong; Yang, Weitao

    2004-08-01

    Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient numerical methodology. In this paper, we developed a conjugate-gradient method for the numerical solution of spin-dependent extended Thomas-Fermi equation by incorporating techniques previously used in Kohn-Sham calculations. The key ingredient of the method is an approximate line-search scheme and a collective treatment of two spin densities in the case of spin-dependent extended Thomas-Fermi problem. Test calculations for a quartic two-dimensional quantum dot system and a three-dimensional sodium cluster Na216 with a local pseudopotential demonstrate that the method is accurate and efficient. (c) 2004 American Institute of Physics.

  6. Quantum size correction to the work function and the centroid of excess charge in positively ionized simple metal clusters

    Directory of Open Access Journals (Sweden)

    M. Payami

    2003-12-01

    Full Text Available  In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct position of the centroid of excess charge in positively charged simple metal clusters with different values . For this purpose, firstly we have calculated the self-consistent Kohn-Sham energies of neutral and singly-ionized clusters with sizes in the framework of local spin-density approximation and stabilized jellium model (SJM as well as simple jellium model (JM with rigid jellium. Secondly, we have fitted our results to the asymptotic ionization formulas both with and without the size correction to the work function. The results of fittings show that the formula containing the size correction predict a correct position of the centroid inside the jellium while the other predicts a false position, outside the jellium sphere.

  7. Quantum size correction to the work function and centroid of excess charge in positively ionized simple metal clusters

    International Nuclear Information System (INIS)

    Payami, M.

    2004-01-01

    In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct position of the centroid of excess charge in positively charged simple metal clusters with different r s values (2≤ r s ≥ 7). For this purpose, firstly we have calculated the self-consistent Kohn-Sham energies of neutral and singly-ionized clusters with sizes 2≤ N ≥100 in the framework of local spin-density approximation and stabilized jellium model as well as simple jellium model with rigid jellium. Secondly, we have fitted our results to the asymptotic ionization formulas both with and without the size correction to the work function. The results of fittings show that the formula containing the size correction predict a correct position of the centroid inside the jellium while the other predicts a false position, outside the jellium sphere

  8. Real space pseudopotential calculations for size trends in Ga- and Al-doped zinc oxide nanocrystals with wurtzite and zincblende structures

    International Nuclear Information System (INIS)

    Bobbitt, N. Scott; Kim, Minjung; Sai, Na; Marom, Noa; Chelikowsky, James R.

    2014-01-01

    Zinc oxide is often used as a popular inexpensive transparent conducting oxide. Here, we employ density functional theory and local density approximation to examine the effects of quantum confinement in doped nanocrystals of this material. Specifically, we examine the addition of Ga and Al dopants to ZnO nanocrystals on the order of 1.0 nm. We find that the inclusion of these dopants is energetically less favorable in smaller particles and that the electron binding energy, which is associated with the dopant activation, decreases with the nanocrystal size. We find that the introduction of impurities does not alter significantly the Kohn-Sham eigenspectrum for small nanocrystals of ZnO. The added electron occupies the lowest existing state, i.e., no new bound state is introduced in the gap. We verify this assertion with hybrid functional calculations

  9. Generalizing entanglement

    Science.gov (United States)

    Jia, Ding

    2017-12-01

    The expected indefinite causal structure in quantum gravity poses a challenge to the notion of entanglement: If two parties are in an indefinite causal relation of being causally connected and not, can they still be entangled? If so, how does one measure the amount of entanglement? We propose to generalize the notions of entanglement and entanglement measure to address these questions. Importantly, the generalization opens the path to study quantum entanglement of states, channels, networks, and processes with definite or indefinite causal structure in a unified fashion, e.g., we show that the entanglement distillation capacity of a state, the quantum communication capacity of a channel, and the entanglement generation capacity of a network or a process are different manifestations of one and the same entanglement measure.

  10. General topology

    CERN Document Server

    Willard, Stephen

    2004-01-01

    Among the best available reference introductions to general topology, this volume is appropriate for advanced undergraduate and beginning graduate students. Its treatment encompasses two broad areas of topology: ""continuous topology,"" represented by sections on convergence, compactness, metrization and complete metric spaces, uniform spaces, and function spaces; and ""geometric topology,"" covered by nine sections on connectivity properties, topological characterization theorems, and homotopy theory. Many standard spaces are introduced in the related problems that accompany each section (340

  11. Generalized polygons

    CERN Document Server

    Maldeghem, Hendrik

    1998-01-01

    This book is intended to be an introduction to the fascinating theory ofgeneralized polygons for both the graduate student and the specialized researcher in the field. It gathers together a lot of basic properties (some of which are usually referred to in research papers as belonging to folklore) and very recent and sometimes deep results. I have chosen a fairly strict geometrical approach, which requires some knowledge of basic projective geometry. Yet, it enables one to prove some typically group-theoretical results such as the determination of the automorphism groups of certain Moufang polygons. As such, some basic group-theoretical knowledge is required of the reader. The notion of a generalized polygon is a relatively recent one. But it is one of the most important concepts in incidence geometry. Generalized polygons are the building bricks of Tits buildings. They are the prototypes and precursors of more general geometries such as partial geometries, partial quadrangles, semi-partial ge­ ometries, near...

  12. Local fields and their extensions

    CERN Document Server

    Fesenko, I B

    2002-01-01

    This book offers a modern presentation of local fields whose spectacular development was initiated almost one hundred years ago by K. Hensel. The volume consists of nine chapters divided into four parts: arithmetic properties of local fields, class field theory for various types of local fields and generalizations, explicit formulas for the Hilbert pairing, and Milnor K-groups of fields and of local fields. The first three parts essentially simplify, revise, and update the first edition. This second edition contains about sixty additional pages reflecting several aspects of the developments in local number theory in the last ten years. Exercises point to many other paths for exploration. The book is designed for graduate students and research mathematicians interested in local number theory and its applications in arithmetic algebraic geometry.

  13. Local Sustainability

    International Nuclear Information System (INIS)

    Carrizosa Umana, Julio

    1998-01-01

    The current polemic about the possibilities of sustainable development has led to a renovated interest for the topic of the sustainability of the communities and the local sustainability. In front of the global sustainability whose conditions have been exposed by systemic ecologists and for macro economists, the sustainability of specific places arises in the planet whose conditions are object of study of the ecology of landscapes, of the ecological economy, of the cultural anthropology, of the environmental sociology and naturally, of the integral environmentalism. In this discussion the Colombian case charges unusual interest to be one of the few countries of Latin America, where a very dense net of municipalities exists, each one with its urban helmet and with a position and some functions defined by the political constitution of the nation. This net of municipalities and of urban helmets it also constitutes net of alternative to the current macro-cephalic situation. As well as Bogota grew, in a hundred years, of less than a hundred thousand inhabitants to six million inhabitants, each one of these municipalities contains a potential of growth that depends on the characteristics of its ecological, social, economic and politic sustainability

  14. Multiple scattering theory for superconducting heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Ujfalussy, Balazs [Wigner Research Centre for Physics, Budapest (Hungary)

    2016-07-01

    We generalize the screened Korringa-Kohn-Rostoker method for solving the corresponding Kohn-Sham-Bogoliubov-de Gennes equations for surfaces and interfaces. As an application of the theory, we study the quasiparticle spectrum of Au overlayers on a Nb(100) host. We find that within the superconducting gap region, the quasiparticle spectrum consists of Andreev bound states with a dispersion which is closely connected to the underlying electronic structure of the overlayer. We also find that the spectrum has a strongly k-dependent induced gap. The properties of the gap are discussed in relation to the thickness of the overlayer, and it is shown that certain states do not participate in the Andreev scattering process. From the thickness dependence of the gap size we calculate the superconducting critical temperature of Au/Nb(100) heterostructures what we compare with with experiments. Moreover, predictions are made for similar heterostructures of other compounds.

  15. General chemistry

    International Nuclear Information System (INIS)

    Kwon, Yeong Sik; Lee, Dong Seop; Ryu, Haung Ryong; Jang, Cheol Hyeon; Choi, Bong Jong; Choi, Sang Won

    1993-07-01

    The book concentrates on the latest general chemistry, which is divided int twenty-three chapters. It deals with basic conception and stoichiometry, nature of gas, structure of atoms, quantum mechanics, symbol and structure of an electron of ion and molecule, chemical thermodynamics, nature of solid, change of state and liquid, properties of solution, chemical equilibrium, solution and acid-base, equilibrium of aqueous solution, electrochemistry, chemical reaction speed, molecule spectroscopy, hydrogen, oxygen and water, metallic atom; 1A, IIA, IIIA, carbon and atom IVA, nonmetal atom and an inert gas, transition metals, lanthanons, and actinoids, nuclear properties and radioactivity, biochemistry and environment chemistry.

  16. General relativity

    International Nuclear Information System (INIS)

    Gourgoulhon, Eric

    2013-01-01

    The author proposes a course on general relativity. He first presents a geometrical framework by addressing, presenting and discussion the following notions: the relativistic space-time, the metric tensor, Universe lines, observers, principle of equivalence and geodesics. In the next part, he addresses gravitational fields with spherical symmetry: presentation of the Schwarzschild metrics, radial light geodesics, gravitational spectral shift (Einstein effect), orbitals of material objects, photon trajectories. The next parts address the Einstein equation, black holes, gravitational waves, and cosmological solutions. Appendices propose a discussion of the relationship between relativity and GPS, some problems and their solutions, and Sage codes

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

    International Nuclear Information System (INIS)

    Goerling, A.

    1996-01-01

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

  18. Are quasars local

    International Nuclear Information System (INIS)

    Terrell, J.

    1974-01-01

    The problems of interpreting quasars as galaxies, at distances of billions of light-years, seem to be increasing with time and with observational knowledge. The incredibly large energy and brightness requirements, the very small size and thus high surface brightness required by their rapid fluctuations in luminosity, the recently-discovered radio-source separation speeds apparently much greater than the speed of light, their general lack of association with distant galaxies, and many other properties are all very difficult to explain on the basis of cosmological distance. The very local quasar model, involving much less massive and bright objects--perhaps similar to Type O stars--emitted at relativistic speeds by the center of our own galaxy, greatly eases these difficulties. Since such ejected objects also seem necessary to explain the similarly strange properties of radio galaxies, the emission of local quasars from some galaxies might be deduced on this basis alone. (6 figures) (U.S.)

  19. Locality of Temperature

    Science.gov (United States)

    Kliesch, M.; Gogolin, C.; Kastoryano, M. J.; Riera, A.; Eisert, J.

    2014-07-01

    This work is concerned with thermal quantum states of Hamiltonians on spin- and fermionic-lattice systems with short-range interactions. We provide results leading to a local definition of temperature, thereby extending the notion of "intensivity of temperature" to interacting quantum models. More precisely, we derive a perturbation formula for thermal states. The influence of the perturbation is exactly given in terms of a generalized covariance. For this covariance, we prove exponential clustering of correlations above a universal critical temperature that upper bounds physical critical temperatures such as the Curie temperature. As a corollary, we obtain that above the critical temperature, thermal states are stable against distant Hamiltonian perturbations. Moreover, our results imply that above the critical temperature, local expectation values can be approximated efficiently in the error and the system size.

  20. Local Foods, Local Places Summary Reports

    Science.gov (United States)

    These reports summarize community projects done with Local Foods, Local Places assistance, including farmers markets, cooperatives, community gardens, and other food-related enterprises that can boost local economies and drive revitalization.

  1. Functional theory of extended Coulomb systems

    International Nuclear Information System (INIS)

    Martin, R.M.; Ortiz, G.

    1997-01-01

    A consistent formulation is presented for a functional theory of extended quantum many-particle systems with long-range Coulomb interactions, which extends the density-functional theory of Hohenberg and Kohn to encompass the theory of dielectrics formulated in terms of electric fields and polarization. We show that a complete description of insulators in the thermodynamic limit requires a functional of density and macroscopic polarization; nevertheless, for any insulator the state with zero macroscopic electric field can be considered a reference state that is a functional of the density alone. Dielectric phenomena involve the behavior of the material in the presence of macroscopic electric fields that induce changes of the macroscopic polarization from its equilibrium value in the reference state. In the thermodynamic limit there is strictly no ground state and constraints must be placed upon the electronic wave functions in order to have a well-defined energy functional; within these constrained subspaces the Hohenberg-Kohn theorems can be generalized in terms of the density and the change in the macroscopic polarization. The essential role of the polarization is shown by an explicit example of two potentials that lead to the same periodic density in a crystal, but different macroscopic electric fields and polarization. In the Kohn-Sham approach both the kinetic and the exchange-correlation energy are shown to depend upon the changes in polarization; this leads to generalized Kohn-Sham equations with a nonlocal operator. The effect can be traced to the polarization of the average exchange-correlation hole itself in the presence of macroscopic fields, which is essential for an exact description of static dielectric phenomena. copyright 1997 The American Physical Society

  2. Generalizing quasinormality

    Directory of Open Access Journals (Sweden)

    John Cossey

    2015-03-01

    Full Text Available Quasinormal subgroups have been studied for nearly 80 years. In finite groups, questions concerning them invariably reduce to p-groups, and here they have the added interest of being invariant under projectivities, unlike normal subgroups. However, it has been shown recently that certain groups, constructed by Berger and Gross in 1982, of an important universal nature with regard to the existence of core-free quasinormal subgroups gener- ally, have remarkably few such subgroups. Therefore in order to overcome this misfortune, a generalization of the concept of quasi- normality will be defined. It could be the beginning of a lengthy undertaking. But some of the initial findings are encouraging, in particular the fact that this larger class of subgroups also remains invariant under projectivities of finite p-groups, thus connecting group and subgroup lattice structures.

  3. Quantum redundancies and local realism

    International Nuclear Information System (INIS)

    Horodecki, R.; Horodecki, P.

    1994-01-01

    The basic properties of quantum redundancies are presented. The previous definitions of the informationally coherent quantum (ICQ) system are generalized in terms of the redundancies. The ICQ systems are also considered in the context of local realism in terms of the information integrity factor η. The classical region η≤qslant[1]/[2] for the two classes of mixed, nonfactorizable states admitting the local hidden variable model is found. ((orig.))

  4. General report

    International Nuclear Information System (INIS)

    Nicklisch, F.

    1984-01-01

    Growing complexity of technical matter has meant that technical expertise is called upon in more and more legal proceedings. The technical expert is, in general terms, the mediator between technology and the law, he is also entrusted with the task of pointing up the differences in approach and in the nature of authority in these two areas and thus paving the way for mutual understanding. The evaluation of the technical expert's opinion is one of the cardinal problems bound up with the role of the expert in legal procedure. After the presentation of the expert's opinion, the judge is supposed to possess so much specialised knowledge that he can assess the opinion itself in scientific and technical respects and put his finger on any errors the expert may have made. This problem can only be solved via an assessment opinion. First of all, the opinion can be assessed indirectly via evaluation of the credentials and the neutrality and independence of the expert. In direct terms, the opinion can be subjected to a certain - albeit restricted - scrutiny, whether it is generally convincing, as far as the layman is competent to judge. This interpretation alone makes it possible to classify and integrate legally the technical standards and regulations represent expert statements on the scientific and technical theorems based on the knowledge and experience gained in a given area. They are designed to reflect prevailing opinion among leading representatives of the profession and can thus themselves be regarded as expert opinions. As a rule, these opinions will have such weight that - other than in exceptional cases - they will not be invalidated in procedure by deviating opinions from individual experts. (orig./HSCH) [de

  5. Generalized Response Surface Methodology : A New Metaheuristic

    NARCIS (Netherlands)

    Kleijnen, J.P.C.

    2006-01-01

    Generalized Response Surface Methodology (GRSM) is a novel general-purpose metaheuristic based on Box and Wilson.s Response Surface Methodology (RSM).Both GRSM and RSM estimate local gradients to search for the optimal solution.These gradients use local first-order polynomials.GRSM, however, uses

  6. Correlated electron dynamics and memory in time-dependent density functional theory

    International Nuclear Information System (INIS)

    Thiele, Mark

    2009-01-01

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  7. Correlated electron dynamics and memory in time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Thiele, Mark

    2009-07-28

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  8. A class of free locally convex spaces

    International Nuclear Information System (INIS)

    Sipacheva, O V

    2003-01-01

    Stratifiable spaces are a natural generalization of metrizable spaces for which Dugundji's theorem holds. It is proved that the free locally convex space of a stratifiable space is stratifiable. This means, in particular, that the space of finitely supported probability measures on a stratifiable space is a retract of a locally convex space, and that each stratifiable convex subset of a locally convex space is a retract of a locally convex space

  9. Local quantum channels preserving classical correlations

    International Nuclear Information System (INIS)

    Guo Zhihua; Cao Huaixin

    2013-01-01

    The aim of this paper is to discuss local quantum channels that preserve classical correlations. First, we give two equivalent characterizations of classical correlated states. Then we obtain the relationships among classical correlation-preserving local quantum channels, commutativity-preserving local quantum channels and commutativity-preserving quantum channels on each subsystem. Furthermore, for a two-qubit system, we show the general form of classical correlation-preserving local quantum channels. (paper)

  10. Generalization of the Noether's identities and application

    International Nuclear Information System (INIS)

    Li Ziping

    1995-01-01

    Starting from the transformation property of the action integral of a system under the local and non-local transformation, we derive the generalized Noether's identities connecting with non-local transformation. The applications of the theory to the Yang-Mills field with high-order derivatives are presented. A new conservative PBRS charge is found which differs from BRS conservative charge. The other conservative charge connecting with non-local transformation is also obtained

  11. Radiation risk education program - local

    International Nuclear Information System (INIS)

    Bushong, S.C.; Archer, B.R.

    1980-01-01

    This article points out the lack of knowledge by the general public and medical profession concerning the true risks of radiation exposure. The author describes an educational program which can be implemented at the local level to overcome this deficiency. The public must understand the enormous extent of benefit derived from radiation applications in our society

  12. Non-local charges in local quantum field theory

    International Nuclear Information System (INIS)

    Buchholz, D.; Lopuszanski, J.T.; Rabsztyn, S.

    1985-05-01

    Non-local charges are studied in the general setting of local quantum field theory. It is shown, that these charges can be represented as polynomials in the incoming respectively outgoing fields with coefficients (kernels) which are subject to specific constraints. For the restricted class of models of a scalar, massive, self interacting particle in four dimensions, a more detailed analysis shows that all non-local charges of the generic type (genus 2) are products of generators of the Poincare group. This analysis, which is based on the macroscopic causality properties of the S-matrix, seems to indicate that less trivial examples of non-local charges can only exist in two dimensions. (orig.)

  13. Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchange.

    Science.gov (United States)

    Ramírez-Solís, A; Zicovich-Wilson, C M; Hernández-Lamoneda, R; Ochoa-Calle, A J

    2017-01-25

    The question of the non-magnetic (NM) vs. antiferromagnetic (AF) nature of the ε phase of solid oxygen is a matter of great interest and continuing debate. In particular, it has been proposed that the ε phase is actually composed of two phases, a low-pressure AF ε 1 phase and a higher pressure NM ε 0 phase [Crespo et al., Proc. Natl. Acad. Sci. U. S. A., 2014, 111, 10427]. We address this problem through periodic spin-restricted and spin-polarized Kohn-Sham density functional theory calculations at pressures from 10 to 50 GPa using calibrated GGA and hybrid exchange-correlation functionals with Gaussian atomic basis sets. The two possible configurations for the antiferromagnetic (AF1 and AF2) coupling of the 0 ≤ S ≤ 1 O 2 molecules in the (O 2 ) 4 unit cell were studied. Full enthalpy-driven geometry optimizations of the (O 2 ) 4 unit cells were done to study the pressure evolution of the enthalpy difference between the non-magnetic and both antiferromagnetic structures. We also address the evolution of structural parameters and the spin-per-molecule vs. pressure. We find that the spin-less solution becomes more stable than both AF structures above 50 GPa and, crucially, the spin-less solution yields lattice parameters in much better agreement with experimental data at all pressures than the AF structures. The optimized AF2 broken-symmetry structures lead to large errors of the a and b lattice parameters when compared with experiments. The results for the NM model are in much better agreement with the experimental data than those found for both AF models and are consistent with a completely non-magnetic (O 2 ) 4 unit cell for the low-pressure regime of the ε phase.

  14. Local Stereo Matching Using Adaptive Local Segmentation

    NARCIS (Netherlands)

    Damjanovic, S.; van der Heijden, Ferdinand; Spreeuwers, Lieuwe Jan

    We propose a new dense local stereo matching framework for gray-level images based on an adaptive local segmentation using a dynamic threshold. We define a new validity domain of the fronto-parallel assumption based on the local intensity variations in the 4-neighborhood of the matching pixel. The

  15. [Localized scleroderma (morphea)].

    Science.gov (United States)

    Bono, Waafa; Dupin, Nicolas

    2006-12-01

    DEFINITION AND FREQUENCY: Localized scleroderma, also known as morphea, is a sclerotic condition limited to the skin. The specific clinical entity depends on the extent, linear disposition and depth of the lesions. Morphea is ten times more prevalent than systemic sclerosis, and its prognosis is generally good: superficial forms resolve within 3 years. In the absence of symptoms, examinations to detect systemic involvement are purposeless. Plaque morphea is the most frequent clinical presentation. Serious manifestations include extensive morphea that may involve the entire skin or linear forms, especially in children, where they may be severe, especially on the face. There are no immunological markers clearly associated with morphea and no causative agents have been implicated in its pathogenesis, although sclerodermiform dermatitis is reported to be associated with some drugs and toxic agents. There is no consensual treatment for morphea. Treatment should be decided according to severity and extent of lesions. Limited lesions may be treated with local steroids such as class IV corticosteroids. Systemic treatment (methotrexate) should be discussed in extensive and linear forms when there is a risk of functional or esthetic complications.

  16. Putting 'Local' Back into Public Wifi Hotspots

    DEFF Research Database (Denmark)

    Korn, Matthias; Klokmose, Clemens Nylandsted

    2012-01-01

    Public Wifi hotspots in cafes and public places are based on wireless local area network technology (WLAN). In contrast to the common understanding of connecting directly to the internet when connecting to a Wifi hotspot, we are proposing to bring the original notion of connecting to a local...... hotspot in cafes, bars, community centers, and other (semi-)public places in order to facilitate co-located activities for such varied purposes as fostering local community, civic participation, sociality in general, and entertainment. We propose a network locality that builds on local infrastructure...

  17. Self-healing diffusion quantum Monte Carlo algorithms: methods for direct reduction of the fermion sign error in electronic structure calculations

    International Nuclear Information System (INIS)

    Reboredo, F.A.; Hood, R.Q.; Kent, P.C.

    2009-01-01

    We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. The formalism is based on the DMC mixed estimator of the ground state probability density. We take advantage of a basic property of the walker configuration distribution generated in a DMC calculation, to (i) project-out a multi-determinant expansion of the fixed node ground state wave function and (ii) to define a cost function that relates the interacting-ground-state-fixed-node and the non-interacting trial wave functions. We show that (a) locally smoothing out the kink of the fixed-node ground-state wave function at the node generates a new trial wave function with better nodal structure and (b) we argue that the noise in the fixed-node wave function resulting from finite sampling plays a beneficial role, allowing the nodes to adjust towards the ones of the exact many-body ground state in a simulated annealing-like process. Based on these principles, we propose a method to improve both single determinant and multi-determinant expansions of the trial wave function. The method can be generalized to other wave function forms such as pfaffians. We test the method in a model system where benchmark configuration interaction calculations can be performed and most components of the Hamiltonian are evaluated analytically. Comparing the DMC calculations with the exact solutions, we find that the trial wave function is systematically improved. The overlap of the optimized trial wave function and the exact ground state converges to 100% even starting from wave functions orthogonal to the exact ground state. Similarly, the DMC total energy and density converges to the exact solutions for the model. In the optimization process we find an optimal non-interacting nodal potential of density-functional-like form whose existence was predicted in a previous publication (Phys. Rev. B 77 245110 (2008)). Tests of the method are

  18. Open hemorrhoidectomy under local anesthesia for symptomatic ...

    African Journals Online (AJOL)

    standard treatment for prolapsed hemorrhoids. The procedure is commonly done under general or regional anesthesia. This study is aimed to assess the feasibility and tolerability of open – hemorrhoidectomy under local anaesthesia in our setting.

  19. Localized lesions in secondary syphillis

    International Nuclear Information System (INIS)

    Rasid, N.; Syphilis, S.

    2008-01-01

    The clinical manifestations of secondary syphilis are variable and can mimic many skin diseases, mostly being generalized and symmetrical in distribution. Localized lesions of secondary syphilis are rarely seen in dermatology clinics. We report an unusual presentation wherein a patient had localized lesions over face and soles only. There is a need for increased awareness on the part of physicians to recognize new patterns of syphilitic infection, together with a willingness to consider the diagnosis of syphilis in patients with unusual clinical features. (author)

  20. Act local, think global

    International Nuclear Information System (INIS)

    Lewis, Chris; McRoberts, Doug

    2002-01-01

    Tip O'Neill, one of the grand old men of modem US politics, once famously remarked that all politics is local. Like most politicians who succeed on the national stage - and not just in the US - it was a truth he never lost sight of. What is true for politicians is equally true in the communications business. We may increasingly live in a global village, but successful companies - even multi-nationals - forget the importance of local and regional public relations at their peril. Think of Douglas Ivester, the CEO of Coca-Cola at the time of the 1999 Belgian contamination scandal, who allegedly reacted to first reports of the crisis by asking: 'Where the hell is Belgium?' A more appropriate question today - several years after Coke's share price toppled and the CEO was unceremoniously sacked - might be: 'Who the hell is Douglas Nester?' But - to adapt another famous phrase - the fact that communications (and marketing) professionals still need to 'act local' as much as ever before should not blind us to the growing need to 'think global'. In the nuclear industry, as in the world economy generally, increasing global integration is a reality, as are the international nature of the news media and the increasingly global nature of the anti-nuclear pressure groups. Indeed, it was the growing need for a truly global information network to counter these trends, by increasing the overall speed and accuracy of the worldwide nuclear information flow, that led the nuclear community to establish NucNet in 1991. So where exactly is the line between local and regional nuclear communications on the one hand, and global communications on the other? Is there one spin for a regional audience, and another for a global audience? This presentation proposes some guiding principles, by examining the response of nuclear communicators world-wide to the new communications agenda imposed in the wake of the September 11th suicide attacks in the US. NucNet President Doug McRoberts and Executive

  1. Local realism and the Bell inequality

    International Nuclear Information System (INIS)

    Brody, T.A.

    1989-01-01

    The Bell inequality has generally been interpreted to involve two requirements for its validity: a locality condition and the existence of hidden variables. The Bell inequality could only be satisfied within the framework of a non-local theory. The Pauli exclusion principle bears an evident non-local character, the origins and implications of which cannot be said to be fully understood; nevertheless, it has not given rise to the conceptual confusions that followed in the wake of the Bell inequality. (Author)

  2. Detection of entanglement with few local measurements

    International Nuclear Information System (INIS)

    Guehne, O.; Hyllus, P.; Bruss, D.; Lewenstein, M.; Sanpera, A.; Ekert, A.; Macchiavello, C.

    2002-01-01

    We introduce a general method for the experimental detection of entanglement by performing only few local measurements, assuming some prior knowledge of the density matrix. The idea is based on the minimal decomposition of witness operators into a pseudomixture of local operators. We discuss an experimentally relevant case of two qubits, and show an example how bound entanglement can be detected with few local measurements

  3. Detection of entanglement with few local measurements

    OpenAIRE

    Guehne, O.; Hyllus, P.; Bruss, D.; Ekert, A.; Lewenstein, M.; Macchiavello, C.; Sanpera, A.

    2002-01-01

    We introduce a general method for the experimental detection of entanglement by performing only few local measurements, assuming some prior knowledge of the density matrix. The idea is based on the minimal decomposition of witness operators into a pseudo-mixture of local operators. We discuss an experimentally relevant case of two qubits, and show an example how bound entanglement can be detected with few local measurements.

  4. Detection of entanglement with few local measurements

    Science.gov (United States)

    Gühne, O.; Hyllus, P.; Bruß, D.; Ekert, A.; Lewenstein, M.; Macchiavello, C.; Sanpera, A.

    2002-12-01

    We introduce a general method for the experimental detection of entanglement by performing only few local measurements, assuming some prior knowledge of the density matrix. The idea is based on the minimal decomposition of witness operators into a pseudomixture of local operators. We discuss an experimentally relevant case of two qubits, and show an example how bound entanglement can be detected with few local measurements.

  5. Localization of inorganic ions in plant tissues

    International Nuclear Information System (INIS)

    Iren, F. van.

    1980-01-01

    The author has been unable to devise a generally applicable technique of ion localization in cells and tissues. He concludes that ion localization in living organisms remains difficult. From this study, a rough outline of how ions are transported into, through, and out of plant roots is drawn. (Auth.)

  6. Theory of Intergovernmental Grants and Local Government

    Science.gov (United States)

    Rittenoure, R. Lynn; Pluta, Joseph E.

    1977-01-01

    The article prepares the ground for an investigation designed to trace the economic effects of intergovernmental transfers by examining the motivations for the expenditure behavior of local governments and anticipates local responses to revenue sharing, both general and special. (Author/NQ)

  7. In defence of local knowledge: A theoretical reflection | Higgs ...

    African Journals Online (AJOL)

    Indigenous African knowledge systems are concerned with local knowledge. But the question that this raises is how valid is such local knowledge? Can such local knowledge be generalized and claim universal validity? Or stated differently, what is the epistemic foundation of local knowledge? This article sets out to reflect ...

  8. 5 CFR 531.603 - Locality pay areas.

    Science.gov (United States)

    2010-01-01

    ... 5 Administrative Personnel 1 2010-01-01 2010-01-01 false Locality pay areas. 531.603 Section 531.603 Administrative Personnel OFFICE OF PERSONNEL MANAGEMENT CIVIL SERVICE REGULATIONS PAY UNDER THE GENERAL SCHEDULE Locality-Based Comparability Payments § 531.603 Locality pay areas. (a) Locality rates of...

  9. 28 CFR 33.11 - Units of local government.

    Science.gov (United States)

    2010-07-01

    ... Criminal Justice Block Grants Eligible Applicants § 33.11 Units of local government. (a) Units of local... city, county, township, borough, parish, village, or other general purpose political subdivision of a...

  10. Local food and tourism

    DEFF Research Database (Denmark)

    Boesen, Morten; Sundbo, Donna; Sundbo, Jon

    2017-01-01

    This article investigates the question: Why local food networks succeed or fail in collaborating with local tourism actors to create more tourism based on local food? The article focuses on entrepreneurial local food networks and their collaboration with local tourism actors. Emphasis...... is on the actions and attitude logics of local food networks and tourism actors, and whether their respective logics fit as a factor to explain why or why not development of local food concepts lead to increased local tourism. Six local food networks and their collaboration with local tourism actors are studied...... by using observation supplemented with other qualitative methods. Analysis of these networks reveals that successful collaboration is characterised by the food networks and tourism actors having at least one logic in common. The fitting logics that lead to success are primarily celebrity and civic logics...

  11. Defining local food

    DEFF Research Database (Denmark)

    Eriksen, Safania Normann

    2013-01-01

    Despite evolving local food research, there is no consistent definition of “local food.” Various understandings are utilized, which have resulted in a diverse landscape of meaning. The main purpose of this paper is to examine how researchers within the local food systems literature define local...... food, and how these definitions can be used as a starting point to identify a new taxonomy of local food based on three domains of proximity....

  12. Local strains in waste tank deflagration analysis

    International Nuclear Information System (INIS)

    Bryan, B.J.; Flanders, H.E. Jr.

    1993-01-01

    In recent years extensive effort has been expended to qualify buried nuclear waste storage tanks under accident conditions. One of these conditions is deflagration of the combustible gases which may build up over time. While much work has been done to calculate the general strain state, less effort has been made to address the local strains at structural discontinuities. An analytical method is presented for calculating these local strains and combining them with the general strain state. A closed form solution of the local strains is compared to a finite element solution

  13. Generalized Gradient Approximation Made Simple

    International Nuclear Information System (INIS)

    Perdew, J.P.; Burke, K.; Ernzerhof, M.

    1996-01-01

    Generalized gradient approximations (GGA close-quote s) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential. copyright 1996 The American Physical Society

  14. Zorn algebra in general relativity

    International Nuclear Information System (INIS)

    Oliveira, C.G.; Maia, M.D.

    The covariant differential properties of the split Cayley subalgebra of local real quaternion tetrads is considered. Referred to this local quaternion tetrad several geometrical objects are given in terms of Zorn-Weyl matrices. Associated to a pair of real null vectors we define two-component spinor fields over the curved space and the associated Zorn-Weyl matrices which satisfy the Dirac equation written in terms of the Zorn algebra. The formalism is generalized by considering a field of complex tetrads defining a Hermitian second rank tensor. The real part of this tensor describes the gravitational potentials and the imaginary part the electromagnetic potentials in the Lorentz gauge. The motion of a charged spin zero test body is considered. The Zorn-Weyl algebra associated to this generalized formalism has elements belonging to the full octonion algebra [pt

  15. Local perturbations perturb—exponentially–locally

    International Nuclear Information System (INIS)

    De Roeck, W.; Schütz, M.

    2015-01-01

    We elaborate on the principle that for gapped quantum spin systems with local interaction, “local perturbations [in the Hamiltonian] perturb locally [the groundstate].” This principle was established by Bachmann et al. [Commun. Math. Phys. 309, 835–871 (2012)], relying on the “spectral flow technique” or “quasi-adiabatic continuation” [M. B. Hastings, Phys. Rev. B 69, 104431 (2004)] to obtain locality estimates with sub-exponential decay in the distance to the spatial support of the perturbation. We use ideas of Hamza et al. [J. Math. Phys. 50, 095213 (2009)] to obtain similarly a transformation between gapped eigenvectors and their perturbations that is local with exponential decay. This allows to improve locality bounds on the effect of perturbations on the low lying states in certain gapped models with a unique “bulk ground state” or “topological quantum order.” We also give some estimate on the exponential decay of correlations in models with impurities where some relevant correlations decay faster than one would naively infer from the global gap of the system, as one also expects in disordered systems with a localized groundstate

  16. Quantum information and general relativity

    International Nuclear Information System (INIS)

    Peres, A.

    2004-01-01

    The Einstein-Podolsky-Rosen paradox (1935) is reexamined in the light of Shannon's information theory (1948). The EPR argument did not take into account that the observers' information was localized, like any other physical object. General relativity introduces new problems: there are horizons which act as on-way membranes for the propagation of quantum information, in particular black holes which act like sinks. (Abstract Copyright [2004], Wiley Periodicals, Inc.)

  17. Quantum information and general relativity

    Energy Technology Data Exchange (ETDEWEB)

    Peres, A. [Technion, Israel Institute of Technology, Haifa (Israel)

    2004-12-01

    The Einstein-Podolsky-Rosen paradox (1935) is reexamined in the light of Shannon's information theory (1948). The EPR argument did not take into account that the observers' information was localized, like any other physical object. General relativity introduces new problems: there are horizons which act as on-way membranes for the propagation of quantum information, in particular black holes which act like sinks. (Abstract Copyright [2004], Wiley Periodicals, Inc.)

  18. Quantum information and general relativity

    OpenAIRE

    Peres, Asher

    2004-01-01

    The Einstein-Podolsky-Rosen paradox (1935) is reexamined in the light of Shannon's information theory (1948). The EPR argument did not take into account that the observers' information was localized, like any other physical object. General relativity introduces new problems: there are horizons which act as one-way membranes for the propagation of quantum information, in particular black holes which act like sinks.

  19. Quantum information and general relativity

    Science.gov (United States)

    Peres, A.

    2004-11-01

    The Einstein-Podolsky-Rosen paradox (1935) is reexamined in the light of Shannon's information theory (1948). The EPR argument did not take into account that the observers' information was localized, like any other physical object. General relativity introduces new problems: there are horizons which act as on-way membranes for the propagation of quantum information, in particular black holes which act like sinks.

  20. New model. Local financing for local energy

    International Nuclear Information System (INIS)

    Detroy, Florent

    2015-01-01

    While evoking the case of the VMH Energies company in the Poitou-Charentes region, and indicating the difference between France and Germany in terms of wind and photovoltaic energy production potential, of number of existing local companies, and of citizen-based funding, this article shows that renewable energies could put the energy production financing in France into question again, with a more important participation of local communities and of their inhabitants. The author describes how the law on energy transition makes this possible, notably with the strengthening of citizen participation. The author evokes some French local experiments and the case of Germany where this participation is already very much developed

  1. General covariance and quantum theory

    International Nuclear Information System (INIS)

    Mashhoon, B.

    1986-01-01

    The extension of the principle of relativity to general coordinate systems is based on the hypothesis that an accelerated observer is locally equivalent to a hypothetical inertial observer with the same velocity as the noninertial observer. This hypothesis of locality is expected to be valid for classical particle phenomena as well as for classical wave phenomena but only in the short-wavelength approximation. The generally covariant theory is therefore expected to be in conflict with the quantum theory which is based on wave-particle duality. This is explicitly demonstrated for the frequency of electromagnetic radiation measured by a uniformly rotating observer. The standard Doppler formula is shown to be valid only in the geometric optics approximation. A new definition for the frequency is proposed, and the resulting formula for the frequency measured by the rotating observer is shown to be consistent with expectations based on the classical theory of electrons. A tentative quantum theory is developed on the basis of the generalization of the Bohr frequency condition to include accelerated observers. The description of the causal sequence of events is assumed to be independent of the motion of the observer. Furthermore, the quantum hypothesis is supposed to be valid for all observers. The implications of this theory are critically examined. The new formula for frequency, which is still based on the hypothesis of locality, leads to the observation of negative energy quanta by the rotating observer and is therefore in conflict with the quantum theory

  2. 32 CFR 99.3 - General definitions.

    Science.gov (United States)

    2010-07-01

    ... 32 National Defense 1 2010-07-01 2010-07-01 false General definitions. 99.3 Section 99.3 National... PROCEDURES FOR STATES AND LOCALITIES TO REQUEST INDEMNIFICATION § 99.3 General definitions. For the purposes of §§ 99.1 through 99.9 of this part: Criminal history record information: information collected by...

  3. 23 CFR 660.509 - General principles.

    Science.gov (United States)

    2010-04-01

    ... 23 Highways 1 2010-04-01 2010-04-01 false General principles. 660.509 Section 660.509 Highways FEDERAL HIGHWAY ADMINISTRATION, DEPARTMENT OF TRANSPORTATION ENGINEERING AND TRAFFIC OPERATIONS SPECIAL PROGRAMS (DIRECT FEDERAL) Defense Access Roads § 660.509 General principles. (a) State and local highway...

  4. Generalized field quantization and the Pauli principle

    International Nuclear Information System (INIS)

    Govorkov, A.B.

    1990-01-01

    The work is an attempt to prove that the generalized Pauli principle (i.e. Fermi statistics) for the half-integer spin fields and the Bose statistics for the integer spin fields with allowance for the existence of internal gauge symmetries are consequences of more general assumptions of the local quantum field theory. 32 refs.; 1 tab

  5. Locally analytic vectors in representations of locally

    CERN Document Server

    Emerton, Matthew J

    2017-01-01

    The goal of this memoir is to provide the foundations for the locally analytic representation theory that is required in three of the author's other papers on this topic. In the course of writing those papers the author found it useful to adopt a particular point of view on locally analytic representation theory: namely, regarding a locally analytic representation as being the inductive limit of its subspaces of analytic vectors (of various "radii of analyticity"). The author uses the analysis of these subspaces as one of the basic tools in his study of such representations. Thus in this memoir he presents a development of locally analytic representation theory built around this point of view. The author has made a deliberate effort to keep the exposition reasonably self-contained and hopes that this will be of some benefit to the reader.

  6. What locals want: Jordanian employees' views on expatriate managers

    OpenAIRE

    Syed, Jawad; Hazboun, Nour George; Murray, Peter A.

    2014-01-01

    This paper sheds light on the expatriate–local relationship based on local employees' perspectives of expatriate managers. Drawing on a survey of local employees working in three Western multinational banks in Jordan, the study explores local employees' views on expatriate managers and their performance. The study reveals that local employees are generally indifferent to their manager's nationality as long as the manager has the capability to drive the subsidiary forward. However, one key con...

  7. CONCEPTUALIZATION OF FINANCIAL RESOURCES OF LOCAL AUTHORITIES

    Directory of Open Access Journals (Sweden)

    Аnna Briazkalo

    2016-11-01

    Full Text Available Aim of the article is to study and generalize scientific approaches to the determination of essence, content and components of financial resources of local authorities. The methodology is the use of various general scientific and special methods of research. So, during the study the following methods were used: dialectic method, with the help of which the essence of financial resources of local authorities was determined; methods of comparative analysis of scientific thoughts about the category “financial resources”, “financial resources of local authorities”; systematization of main characteristics of financial resources at the level of state and local authorities; structuralfunctional method in order to classify financial resources. Study results are represented by determination of economic essence of financial resources, their main features, and it is proposed an improvement of the concept “financial resources”, “financial resources of local authorities”. Financial resources are an aggregate of resources (monetary and non-monetary, which are creating and forming owning to distribution and redistribution of gross domestic product by economic entities, households, state and local authorities and are in fund and non-fund form with the aim to ensure their purposeful productive use for the benefit of natural and legal persons as well as society in general. Thus, the financial resources of local authorities – are an aggregate of monetary resources created as a result of the distribution and redistribution of the gross domestic product (some of which are in the appropriate funds, required by local authorities to perform their functions and tasks in order to ensure economic and sociocultural development of the local community. Taking into attention the features of functioning of the main subjects of local finance for thorough study of the essence of local authorities’ financial resources, their main components are considered

  8. Active Neural Localization

    OpenAIRE

    Chaplot, Devendra Singh; Parisotto, Emilio; Salakhutdinov, Ruslan

    2018-01-01

    Localization is the problem of estimating the location of an autonomous agent from an observation and a map of the environment. Traditional methods of localization, which filter the belief based on the observations, are sub-optimal in the number of steps required, as they do not decide the actions taken by the agent. We propose "Active Neural Localizer", a fully differentiable neural network that learns to localize accurately and efficiently. The proposed model incorporates ideas of tradition...

  9. Representative of local committee

    International Nuclear Information System (INIS)

    Barcelo, C.

    2007-01-01

    Carlos Barcelo, spoke about the involvement of local companies in the dismantling project. Local companies realised that they could not undertake the whole project, and informed ENRESA of the tasks in which they would be able to co-operate. On the whole, during the course of the 5-year project the local and regional firms were given more work than they had originally expected. Mr. Barcelo praised the good partnership that evolved between the local firms and the implementer. (author)

  10. Local network assessment

    Science.gov (United States)

    Glen, D. V.

    1985-04-01

    Local networks, related standards activities of the Institute of Electrical and Electronics Engineers the American National Standards Institute and other elements are presented. These elements include: (1) technology choices such as topology, transmission media, and access protocols; (2) descriptions of standards for the 802 local area networks (LAN's); high speed local networks (HSLN's) and military specification local networks; and (3) intra- and internetworking using bridges and gateways with protocols Interconnection (OSI) reference model. The convergence of LAN/PBX technology is also described.

  11. General Ultrasound Imaging

    Medline Plus

    Full Text Available ... News Physician Resources Professions Site Index A-Z General Ultrasound Ultrasound imaging uses sound waves to produce ... the limitations of General Ultrasound Imaging? What is General Ultrasound Imaging? Ultrasound is safe and painless, and ...

  12. General Nuclear Medicine

    Science.gov (United States)

    ... Resources Professions Site Index A-Z General Nuclear Medicine Nuclear medicine imaging uses small amounts of radioactive ... of General Nuclear Medicine? What is General Nuclear Medicine? Nuclear medicine is a branch of medical imaging ...

  13. Calfornia General Plans

    Data.gov (United States)

    California Natural Resource Agency — We undertook creating the first ever seamless statewide General Plan map for California. All county general plans and many city general plans were integrated into 1...

  14. Generalized Probability Functions

    Directory of Open Access Journals (Sweden)

    Alexandre Souto Martinez

    2009-01-01

    Full Text Available From the integration of nonsymmetrical hyperboles, a one-parameter generalization of the logarithmic function is obtained. Inverting this function, one obtains the generalized exponential function. Motivated by the mathematical curiosity, we show that these generalized functions are suitable to generalize some probability density functions (pdfs. A very reliable rank distribution can be conveniently described by the generalized exponential function. Finally, we turn the attention to the generalization of one- and two-tail stretched exponential functions. We obtain, as particular cases, the generalized error function, the Zipf-Mandelbrot pdf, the generalized Gaussian and Laplace pdf. Their cumulative functions and moments were also obtained analytically.

  15. Using time-of-flight for WLAN localization: feasibility study

    NARCIS (Netherlands)

    Kavitha Muthukrishnan, K.; Koprinkov, G.T.; Meratnia, Nirvana; Lijding, M.E.M.

    Although signal strength based techniques are widely employed for WLAN localization, they generally suffer from providing highly accurate location information. In this paper, we first present the general shortcomings of the signal strength based approaches used for WLANbased localization and then

  16. 5 CFR 950.103 - Establishing a local campaign.

    Science.gov (United States)

    2010-01-01

    ... 5 Administrative Personnel 2 2010-01-01 2010-01-01 false Establishing a local campaign. 950.103... PRIVATE VOLUNTARY ORGANIZATIONS General Provisions § 950.103 Establishing a local campaign. (a) The Director establishes and maintains the official list of local campaigns and the geographical area each...

  17. Deformation theory and local-global compatibility of Langlands correspondences

    CERN Document Server

    Luu, Martin

    2015-01-01

    The deformation theory of automorphic representations is used to study local properties of Galois representations associated to automorphic representations of general linear groups and symplectic groups. In some cases this allows to identify the local Galois representations with representations predicted by a local Langlands correspondence.

  18. Local U(2,2) Symmetry in Relativistic Quantum Mechanics

    OpenAIRE

    Finster, Felix

    1997-01-01

    Local gauge freedom in relativistic quantum mechanics is derived from a measurement principle for space and time. For the Dirac equation, one obtains local U(2,2) gauge transformations acting on the spinor index of the wave functions. This local U(2,2) symmetry allows a unified description of electrodynamics and general relativity as a classical gauge theory.

  19. Local U(2,2) symmetry in relativistic quantum mechanics

    Science.gov (United States)

    Finster, Felix

    1998-12-01

    Local gauge freedom in relativistic quantum mechanics is derived from a measurement principle for space and time. For the Dirac equation, one obtains local U(2,2) gauge transformations acting on the spinor index of the wave functions. This local U(2,2) symmetry allows a unified description of electrodynamics and general relativity as a classical gauge theory.

  20. The objectivity of local knowledge. Lessons from ethnobiology

    NARCIS (Netherlands)

    Ludwig, David

    2017-01-01

    This article develops an account of local epistemic practices on the basis of case studies from ethnobiology. I argue that current debates about objectivity often stand in the way of a more adequate understanding of local knowledge and ethnobiological practices in general. While local knowledge

  1. The Objectivity of Local Knowledge: Lessons From Ethnobiology

    NARCIS (Netherlands)

    Ludwig, D.J.

    2017-01-01

    This article develops an account of local epistemic practices on the basis of case studies from ethnobiology. I argue that current debates about objectivity often stand in the way of a more adequate understanding of local knowledge and ethnobiological practices in general. While local knowledge

  2. Uniqueness of inverse scattering problem in local quantum physics

    Energy Technology Data Exchange (ETDEWEB)

    Schroer, Bert [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil)]. E-mail: schroer@cbpf.br

    2001-06-01

    It is shown that the a Bisognano-Wichmann-Unruh inspired formulation of local quantum physics which starts from wedge-localized algebras, leads to a uniqueness proof for the scattering problem. The important mathematical tool is the thermal KMS aspect of localization and its strengthening by the requirement of crossing symmetry for generalized formfactors. (author)

  3. Local quantum thermal susceptibility

    Science.gov (United States)

    de Pasquale, Antonella; Rossini, Davide; Fazio, Rosario; Giovannetti, Vittorio

    2016-09-01

    Thermodynamics relies on the possibility to describe systems composed of a large number of constituents in terms of few macroscopic variables. Its foundations are rooted into the paradigm of statistical mechanics, where thermal properties originate from averaging procedures which smoothen out local details. While undoubtedly successful, elegant and formally correct, this approach carries over an operational problem, namely determining the precision at which such variables are inferred, when technical/practical limitations restrict our capabilities to local probing. Here we introduce the local quantum thermal susceptibility, a quantifier for the best achievable accuracy for temperature estimation via local measurements. Our method relies on basic concepts of quantum estimation theory, providing an operative strategy to address the local thermal response of arbitrary quantum systems at equilibrium. At low temperatures, it highlights the local distinguishability of the ground state from the excited sub-manifolds, thus providing a method to locate quantum phase transitions.

  4. Local quantum thermal susceptibility

    Science.gov (United States)

    De Pasquale, Antonella; Rossini, Davide; Fazio, Rosario; Giovannetti, Vittorio

    2016-01-01

    Thermodynamics relies on the possibility to describe systems composed of a large number of constituents in terms of few macroscopic variables. Its foundations are rooted into the paradigm of statistical mechanics, where thermal properties originate from averaging procedures which smoothen out local details. While undoubtedly successful, elegant and formally correct, this approach carries over an operational problem, namely determining the precision at which such variables are inferred, when technical/practical limitations restrict our capabilities to local probing. Here we introduce the local quantum thermal susceptibility, a quantifier for the best achievable accuracy for temperature estimation via local measurements. Our method relies on basic concepts of quantum estimation theory, providing an operative strategy to address the local thermal response of arbitrary quantum systems at equilibrium. At low temperatures, it highlights the local distinguishability of the ground state from the excited sub-manifolds, thus providing a method to locate quantum phase transitions. PMID:27681458

  5. Anderson localization on a simplex

    International Nuclear Information System (INIS)

    Ossipov, A

    2013-01-01

    We derive a field-theoretical representation for the moments of the eigenstates in the generalized Anderson model. The representation is exact and can be used for the Anderson model with generic non-random hopping elements in any dimensions. We apply this method to the simplex model, for which the hopping amplitude between any two lattice sites is the same, and find that the eigenstates are localized at any strength of disorder. Our analytical predictions are in excellent agreement with the results of numerical simulations. (paper)

  6. IMMUNOLOGICAL MECHANISMS OF LOCAL INFLAMMATION

    OpenAIRE

    V. A. Chereshnev; M. V. Chereshneva

    2011-01-01

    Abstract.  The  lecture  presents  current  data,  as  well  as  authors’  view  to  the  issue  of  immune  system involvement into inflammation. General physiological principles of immune system functioning are considered in details. Immunological mechanisms of local inflammation and participation of immune system components are analyzed with regard of protective/adaptive reactions in inflammatory foci. Original formulations of basic concepts are presented from the viewpoint of pathophysiol...

  7. Local Worlds of Activation

    DEFF Research Database (Denmark)

    Jacobsson, Kerstin; Hollertz, Katarina; Garsten, Christina

    2017-01-01

    arrangements and the role of private services and actors in service delivery differed significantly too, ranging from strictly market-based forms of governance to classical public administration. The article moreover shows how the different activation approaches were reflected in the radically different usages...... from local politics, established local traditions, patterns of networking and modes of collaborating, as the notion of ‘local words of activation’ intends to capture....

  8. Quantification of local mobilities

    DEFF Research Database (Denmark)

    Zhang, Y. B.

    2018-01-01

    A new method for quantification of mobilities of local recrystallization boundary segments is presented. The quantification is based on microstructures characterized using electron microscopy and on determination of migration velocities and driving forces for local boundary segments. Pure aluminium...... is investigated and the results show that even for a single recrystallization boundary, different boundary segments migrate differently, and the differences can be understood based on variations in mobilities and local deformed microstructures. The present work has important implications for understanding...

  9. Local Social Networks

    DEFF Research Database (Denmark)

    Sapuppo, Antonio; Sørensen, Lene Tolstrup

    2011-01-01

    Online social networks have become essential for many users in their daily communication. Through a combination of the online social networks with opportunistic networks, a new concept arises: Local Social Networks. The target of local social networks is to promote social networking benefits...... in physical environment in order to leverage personal affinities in the users' surroundings. The purpose of this paper is to present and discuss the concept of local social networks as a new social communication system. Particularly, the preliminary architecture and the prototype of local social networks...

  10. Local Estuary Programs

    Science.gov (United States)

    This page provides information about Local Individual Estuary Programs including links to their NEP homepages, social media, Comprehensive Conservation and Management Plans, and state of the bay reports.

  11. Local Exhaust Ventilation

    DEFF Research Database (Denmark)

    Madsen, Ulla; Breum, N. O.; Nielsen, Peter V.

    Capture efficiency of a local exhaust system, e.g. a kitchen hood, should include only contaminants being direct captured. In this study basic concepts of local exhaust capture efficiency are given, based on the idea of a control box. A validated numerical model is used for estimation of the capt......Capture efficiency of a local exhaust system, e.g. a kitchen hood, should include only contaminants being direct captured. In this study basic concepts of local exhaust capture efficiency are given, based on the idea of a control box. A validated numerical model is used for estimation...

  12. EXPLORING THE RELATIONSHIP BETWEEN LOCAL FOOD CONSUMPTION AND INTENTIONAL LOYALTY

    OpenAIRE

    Mamoon ALLAN

    2016-01-01

    In the pertinent literature on tourism supply, the relative importance of local food tourism has been subject to considerable discussion. Despite the breadth of such literature, there is a general lack of research on role of local food in tourism in the Middle East, in general and Jordan, in particular. Therefore, the aim of this study is to explore the local food consumption motivations  and their relationship with intentional loyalty for international tourists. The study indicated that the ...

  13. Grassmann's fields and generalized magnetic monopoles

    International Nuclear Information System (INIS)

    Maia Junior, A.; Rodrigues Junior, W.A.

    1989-01-01

    We present a theory of dual charges with the introduction of a generalized potential and a generalized field are locally respectively elements of the odd and even parts of the Grassmann algebra of space-time, with values in the Lie algebra of a gauge group G. Defining a generalized Dirac operator and its dual, we get the field equations of the theory. When G = U(1) we obtain a theory of electrodynamics with magnetic monopoles without string. We show that the generalized field is invariant under harmonic gauge transformations and we obtain Dirac's quantization condition for the dual charges. (author) [pt

  14. Establishment of a local psychiatric service

    DEFF Research Database (Denmark)

    Wang, A G

    1981-01-01

    of senile psychoses. The total increase amounts to 2.4 times the admission rates of psychiatric cases to the General Hospital and 4.4 times the admission rates to the Psychiatric Hospital in Nykøbing in the last years prior to the start of the local service. The outpatient department has grown steadily...... patients were referred to the local General Hospital and about half of the patients in each diagnostic group were sent on the Psychiatric Hospital in Nykøbing on Zealand, Denmark. Since the establishment of the department, admissions have increased in all diagnostic groups, especially in the group...

  15. Local Tensor Radiation Conditions For Elastic Waves

    DEFF Research Database (Denmark)

    Krenk, S.; Kirkegaard, Poul Henning

    2001-01-01

    A local boundary condition is formulated, representing radiation of elastic waves from an arbitrary point source. The boundary condition takes the form of a tensor relation between the stress at a point on an arbitrarily oriented section and the velocity and displacement vectors at the point....... The tensor relation generalizes the traditional normal incidence impedance condition by accounting for the angle between wave propagation and the surface normal and by including a generalized stiffness term due to spreading of the waves. The effectiveness of the local tensor radiation condition...

  16. Establishment of a local psychiatric service

    DEFF Research Database (Denmark)

    Wang, A G

    1981-01-01

    patients were referred to the local General Hospital and about half of the patients in each diagnostic group were sent on the Psychiatric Hospital in Nykøbing on Zealand, Denmark. Since the establishment of the department, admissions have increased in all diagnostic groups, especially in the group...... of senile psychoses. The total increase amounts to 2.4 times the admission rates of psychiatric cases to the General Hospital and 4.4 times the admission rates to the Psychiatric Hospital in Nykøbing in the last years prior to the start of the local service. The outpatient department has grown steadily...

  17. Characterizations of locally C*-algebras

    International Nuclear Information System (INIS)

    Mohammad, N.; Somasundaram, S.

    1991-08-01

    We seek the generalization of the Gelfand-Naimark theorems for locally C*-algebras. Precisely, if A is a unital commutative locally C*-algebra, then it is shown that A is *-isomorphic (topologically and algebraically) to C(Δ). Further, if A is any locally C*-algebra, then it is realized as a closed *-subalgebra of some L(H) up to a topological algebraic *-isomorphism. Also, a brief exposition of the Gelfand-Naimark-Segal construction is given and some of its consequences are discussed. (author). 16 refs

  18. Testing locality at colliders via Bell's inequality?

    International Nuclear Information System (INIS)

    Abel, S.A.; Dreiner, H.; Dittmar, M.

    1992-01-01

    We consider a measurement of correlated spins at LEP and show that it does not constitute a general test of local-realistic theories via Bell's inequality. The central point of the argument is that such tests, where the spins of two particles are inferred from a scattering distribution, can be described by a local hidden variable theory. We conclude that with present experimental techniques it is not possible to test locality via Bell's inequality at a collider experiment. Finally we suggest an improved fixed-target experiment as a viable test of Bell's inequality. (orig.)

  19. [Nodules on localized scleroderma or morphea].

    Science.gov (United States)

    Bayle, P; Bazex, J; Marguery, M-C; Lamant, L

    2005-02-01

    Localized scleroderma or morphea usually appears as flat or depressed lesions. We report 3 cases of morphea with atypical appearance, alternating pigmented and depigmented patches with nodules or sclerous bands, occurring in adult men. The occurrence of nodular elements on generalized or localized scleroderma, although rare, was first reported in the literature by Addisson in 1884. These nodules usually appear during evolution. These scleroderma are then described as being keloidal or nodular. We report 3 cases of nodules on localized scleroderma which appeared at the beginning of the dermatosis and where the scleroderma had a similar unusual irregularly pigmented appearance.

  20. Generalized Cartan Calculus in general dimension

    Science.gov (United States)

    Wang, Yi-Nan

    2015-07-01

    We develop the generalized Cartan Calculus for the groups and SO(5 , 5). They are the underlying algebraic structures of d = 9 , 7 , 6 exceptional field theory, respectively. These algebraic identities are needed for the "tensor hierarchy" structure in exceptional field theory. The validity of Poincaré lemmas in this new differential geometry is also discussed. Finally we explore some possible extension of the generalized Cartan calculus beyond the exceptional series.