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Sample records for generalized kohn-sham local

  1. A posteriori error estimator for adaptive local basis functions to solve Kohn-Sham density functional theory

    CERN Document Server

    Kaye, Jason; Yang, Chao

    2014-01-01

    Kohn-Sham density functional theory is one of the most widely used electronic structure theories. The recently developed adaptive local basis functions form an accurate and systematically improvable basis set for solving Kohn-Sham density functional theory using discontinuous Galerkin methods, requiring a small number of basis functions per atom. In this paper we develop residual-based a posteriori error estimates for the adaptive local basis approach, which can be used to guide non-uniform basis refinement for highly inhomogeneous systems such as surfaces and large molecules. The adaptive local basis functions are non-polynomial basis functions, and standard a posteriori error estimates for $hp$-refinement using polynomial basis functions do not directly apply. We generalize the error estimates for $hp$-refinement to non-polynomial basis functions. We demonstrate the practical use of the a posteriori error estimator in performing three-dimensional Kohn-Sham density functional theory calculations for quasi-2D...

  2. Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue

    CERN Document Server

    Kraisler, Eli; Kümmel, Stephan; Kronik, Leeor

    2015-01-01

    There are several approximations to the exchange-correlation functional in density-functional theory that accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal structures. Other approximations are designed to describe potential-related processes, such as charge transfer and photoemission. However, the development of a functional which can serve the two purposes simultaneously is a long-standing challenge. Trying to address it, we employ in the current work the ensemble generalization procedure proposed in Phys. Rev. Lett. 110, 126403 (2013). Focusing on the prediction of the ionization potential via the highest occupied Kohn-Sham eigenvalue, we examine a variety of exchange-correlation approximations: the local spin-density approximation, semi-local generalized gradient approximations, and global and local hybrid functionals. Results for a test set of 26 diatomic molecules and single atoms are presented. We find that the aforementioned...

  3. Elimination of the asymptotic fractional dissociation problem in Kohn-Sham density functional theory using the ensemble-generalization approach

    CERN Document Server

    Kraisler, Eli

    2015-01-01

    Many approximations within density-functional theory spuriously predict that a many-electron system can dissociate into fractionally charged fragments. Here, we revisit the case of dissociated diatomic molecules, known to exhibit this problem when studied within standard approaches, including the local spin-density approximation (LSDA). By employing our recently proposed [E. Kraisler and L. Kronik, Phys. Rev. Lett. 110, 126403 (2013)] ensemble-generalization we find that asymptotic fractional dissociation is eliminated in all systems examined, even if the underlying exchange-correlation (xc) is still the LSDA. Furthermore, as a result of the ensemble generalization procedure, the Kohn-Sham potential develops a spatial step between the dissociated atoms, reflecting the emergence of the derivative discontinuity in the xc energy functional. This step, predicted in the past for the exact Kohn-Sham potential and observed in some of its more advanced approximate forms, is a desired feature that prevents any fractio...

  4. Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue

    Energy Technology Data Exchange (ETDEWEB)

    Kraisler, Eli; Kronik, Leeor [Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100 (Israel); Schmidt, Tobias; Kümmel, Stephan [Theoretical Physics IV, University of Bayreuth, 95440 Bayreuth (Germany)

    2015-09-14

    There are several approximations to the exchange-correlation functional in density-functional theory, which accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal structures. Other approximations are designed to describe potential-related processes, such as charge transfer and photoemission. However, the development of a functional which can serve the two purposes simultaneously is a long-standing challenge. Trying to address it, we employ in the current work the ensemble generalization procedure proposed by Kraisler and Kronik [Phys. Rev. Lett. 110, 126403 (2013)]. Focusing on the prediction of the ionization potential via the highest occupied Kohn-Sham eigenvalue, we examine a variety of exchange-correlation approximations: the local spin-density approximation, semi-local generalized gradient approximations, and global and local hybrid functionals. Results for a test set of 26 diatomic molecules and single atoms are presented. We find that the aforementioned ensemble generalization systematically improves the prediction of the ionization potential, for various systems and exchange-correlation functionals, without compromising the accuracy of total energy-related properties. We specifically examine hybrid functionals. These depend on a parameter controlling the ratio of semi-local to non-local functional components. The ionization potential obtained with ensemble-generalized functionals is found to depend only weakly on the parameter value, contrary to common experience with non-generalized hybrids, thus eliminating one aspect of the so-called “parameter dilemma” of hybrid functionals.

  5. On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies.

    Science.gov (United States)

    Gritsenko, O V; Mentel, Ł M; Baerends, E J

    2016-05-28

    In spite of the high quality of exchange-correlation energies Exc obtained with the generalized gradient approximations (GGAs) of density functional theory, their xc potentials vxc are strongly deficient, yielding upshifts of ca. 5 eV in the orbital energy spectrum (in the order of 50% of high-lying valence orbital energies). The GGAs share this deficiency with the local density approximation (LDA). We argue that this error is not caused by the incorrect long-range asymptotics of vxc or by self-interaction error. It arises from incorrect density dependencies of LDA and GGA exchange functionals leading to incorrect (too repulsive) functional derivatives (i.e., response parts of the potentials). The vxc potential is partitioned into the potential of the xc hole vxchole (twice the xc energy density ϵxc), which determines Exc, and the response potential vresp, which does not contribute to Exc explicitly. The substantial upshift of LDA/GGA orbital energies is due to a too repulsive LDA exchange response potential vxresp (LDA) in the bulk region. Retaining the LDA exchange hole potential plus the B88 gradient correction to it but replacing the response parts of these potentials by the model orbital-dependent response potential vxresp (GLLB) of Gritsenko et al. [Phys. Rev. A 51, 1944 (1995)], which has the proper step-wise form, improves the orbital energies by more than an order of magnitude. Examples are given for the prototype molecules: dihydrogen, dinitrogen, carbon monoxide, ethylene, formaldehyde, and formic acid.

  6. On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies

    Science.gov (United States)

    Gritsenko, O. V.; Mentel, Ł. M.; Baerends, E. J.

    2016-05-01

    In spite of the high quality of exchange-correlation energies Exc obtained with the generalized gradient approximations (GGAs) of density functional theory, their xc potentials vxc are strongly deficient, yielding upshifts of ca. 5 eV in the orbital energy spectrum (in the order of 50% of high-lying valence orbital energies). The GGAs share this deficiency with the local density approximation (LDA). We argue that this error is not caused by the incorrect long-range asymptotics of vxc or by self-interaction error. It arises from incorrect density dependencies of LDA and GGA exchange functionals leading to incorrect (too repulsive) functional derivatives (i.e., response parts of the potentials). The vxc potential is partitioned into the potential of the xc hole vxchole (twice the xc energy density ɛxc), which determines Exc, and the response potential vresp, which does not contribute to Exc explicitly. The substantial upshift of LDA/GGA orbital energies is due to a too repulsive LDA exchange response potential vxresp L D A in the bulk region. Retaining the LDA exchange hole potential plus the B88 gradient correction to it but replacing the response parts of these potentials by the model orbital-dependent response potential vxresp G L L B of Gritsenko et al. [Phys. Rev. A 51, 1944 (1995)], which has the proper step-wise form, improves the orbital energies by more than an order of magnitude. Examples are given for the prototype molecules: dihydrogen, dinitrogen, carbon monoxide, ethylene, formaldehyde, and formic acid.

  7. Generalization of the Kohn-Sham system enabling representing arbitary one electron density matrices

    CERN Document Server

    van Dam, Hubertus J J

    2015-01-01

    Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of the Kohn-Sham wavefunction admits only idem-potent one electron density matrices whereas wavefunctions of correlated electrons in post-Hartree-Fock methods invariably have fractional occupation numbers. Here we show that by generalizing the orbital concept, and introducing a suitable dot-product as well as a probability density a non-interacting system can be chosen that can represent the one-electron density matrix of any system, even one with fractional occupation numbers. This fictitious system ensures that the exact electron density is accessible within density functional theory. It can also serve as the basis for reduced density matrix functional theory. Moreover, to aid the analysis of the results the orbitals may be assigned energies from a mean-field Hamiltonian. Thi...

  8. Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory

    CERN Document Server

    Perdew, John P; 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

    2016-01-01

    The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But 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 new theorem: In generalized KS theory (GKS), the band gap 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 meta-generalized gradient approximations (meta-GGAs) and hybrid functionals can be more realistic than those from GGAs or even from the exact KS potential, It 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 provides a numerical illustration.

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

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    Theophilou, Iris; Helbig, Nicole [Peter-Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, D-52425 Jülich (Germany); Lathiotakis, Nektarios N. [Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vass. Constantinou 48, GR-11635 Athens (Greece); Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle (Saale) (Germany); Gidopoulos, Nikitas I. [Department of Physics, Durham University, South Road, Durham DH1 3LE (United Kingdom); Rubio, Angel [Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg (Germany); Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Dpto. Física de Materiales, Universidad del País Vasco, CFM CSIC-UPV/EHU-MPC and DIPC, Av. Tolosa 72, E-20018 San Sebastián (Spain)

    2015-08-07

    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.

  10. Orbitals from local RDMFT: Are they Kohn-Sham or Natural Orbitals?

    CERN Document Server

    Theophilou, Iris; Gidopoulos, Nikitas I; Rubio, Angel; Helbig, Nicole

    2015-01-01

    Recently, an approximation was introduced in reduced density matrix functional theory (RDMFT), called 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 Schr\\"odinger equation with a local potential. In the present work, we assess the impact of this additional condition on the optimal orbitals. In particular we compare orbitals obtained by local-RDMFT with those obtained with the full minimization (without the extra condition) by comparing them with 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 o...

  11. 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.

  12. Localized Polycentric Orbital Basis Set for Quantum Monte Carlo Calculations Derived from the Decomposition of Kohn-Sham Optimized Orbitals

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    Claudio Amovilli

    2016-02-01

    Full Text Available In this work, we present a simple decomposition scheme of the Kohn-Sham optimized orbitals which is able to provide a reduced basis set, made of localized polycentric orbitals, specifically designed for Quantum Monte Carlo. The decomposition follows a standard Density functional theory (DFT calculation and is based on atomic connectivity and shell structure. The new orbitals are used to construct a compact correlated wave function of the Slater–Jastrow form which is optimized at the Variational Monte Carlo level and then used as the trial wave function for a final Diffusion Monte Carlo accurate energy calculation. We are able, in this way, to capture the basic information on the real system brought by the Kohn-Sham orbitals and use it for the calculation of the ground state energy within a strictly variational method. Here, we show test calculations performed on some small selected systems to assess the validity of the proposed approach in a molecular fragmentation, in the calculation of a barrier height of a chemical reaction and in the determination of intermolecular potentials. The final Diffusion Monte Carlo energies are in very good agreement with the best literature data within chemical accuracy.

  13. Electronic and optical properties of functionalized carbon chains with the localized Hartree-Fock and conventional Kohn-Sham methods

    Energy Technology Data Exchange (ETDEWEB)

    Weimer, Martin; Hieringer, Wolfgang; Sala, Fabio Della; Goerling, Andreas

    2005-02-21

    The electronic and optical properties of extended functionalized carbyne chains, polyynes and cumulenes, are investigated with the localized Hartree-Fock method, with conventional Kohn-Sham methods, and with the Hartree-Fock method. It is found that even for very long polyynes the carbon-carbon bond lengths within a polyyne alternate while for long cumulenes no carbon-carbon bond length alternation occurs. Polyynes exhibit a finite HOMO-LUMO gap even if they become very long while cumulenes are found to become metallic in the limit of long chain lengths. The geometry and the electro-optical properties of polyynes cannot be influenced significantly by simple sp-{sigma}-bonded end groups. The optically active {sup 1}{sigma}{sub u}{sup +} <- X{sup 1}{sigma}{sub g}{sup +} electronic transition in polyynes is investigated by time-dependent density-functional theory (TDDFT). The known systematic underestimation of excitation energies in large chain-like systems by TDDFT methods is also found for the systems considered here. Deficiencies in the commonly used exchange-correlation kernels are identified as the main source of this shortcoming of TDDFT methods. Unphysical Coulomb self-interactions present in conventional Kohn-Sham potentials seem to not contribute significantly to the problem.

  14. A self-interaction-free local hybrid functional: Accurate binding energies vis-\\`a-vis accurate ionization potentials from Kohn-Sham eigenvalues

    CERN Document Server

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

    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 potent...

  15. Impact of the Kohn-Sham Delocalization Error on the 4f Shell Localization and Population in Lanthanide Complexes.

    Science.gov (United States)

    Duignan, Thomas J; Autschbach, Jochen

    2016-07-12

    The extent of ligand to metal donation bonding and mixing of 4f (and 5d) orbitals with ligand orbitals is studied by Kohn-Sham (KS) calculations for LaX3 (X = F, Cl, Br, I), GdX3, and LuX3 model complexes, CeCl6(2-), YbCp3, and selected lanthanide complexes with larger ligands. The KS delocalization error (DE) is quantified via the curvature of the energy for noninteger electron numbers. The extent of donation bonding and 4f-ligand mixing correlates well with the DE. For Lu complexes, the DE also correlates with the extent of mixing of ligand and 4f orbitals in the canonical molecular orbitals (MOs). However, the localized set of MOs and population analyses indicate that the closed 4f shell is localized. Attempts to create situations where mixing of 4f and ligand orbitals occurs due to a degeneracy of fragment orbitals were unsuccessful. For La(III) and, in particular, for Ce(IV), Hartree-Fock, KS, and coupled cluster singles and doubles calculations are in agreement in that excess 4f populations arise from ligand donation, along with donation into the 5d shell. Likewise, KS calculations for all systems with incompletely filled 4f shells, even those with "optimally tuned" functionals affording a small DE, produce varying degrees of excess 4f populations which may be only partially attributed to 5d polarization.

  16. Energetics of the AK13 Semi-Local Kohn-Sham Exchange Energy Functional

    CERN Document Server

    Lindmaa, A

    2016-01-01

    The recent non-empirical semi-local exchange functional of Armiento and K\\"ummel, the AK13 [PRL 111, 036402 (2013)] incorporates a number of features reproduced by higher-order theory. The AK13 potential behaves analogously with the discontinuous jump associated with the derivative discontinuity at integer particle numbers. Recent works have established that AK13 gives a qualitatively improved orbital description compared to other semi-local methods, and reproduces a band structure closer to higher-order theory. However, its energies and energetics are inaccurate. The present work further investigates the deficiency in energetics. In addition to AK13 results, we find that applying the local-density approximation (LDA) non-self-consistently on the converged AK13 density gives very reasonable energetics with equilibrium lattice constants and bulk moduli well described across 14 systems. We also confirm that the attractive orbital features of AK13 are retained even after full structural relaxation. Hence, the de...

  17. Power Series Approximation for the Correlation Kernel Leading to Kohn-Sham Methods Combining Accuracy, Computational Efficiency, and General Applicability

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    Erhard, Jannis; Bleiziffer, Patrick; Görling, Andreas

    2016-09-01

    A power series approximation for the correlation kernel of time-dependent density-functional theory is presented. Using this approximation in the adiabatic-connection fluctuation-dissipation (ACFD) theorem leads to a new family of Kohn-Sham methods. The new methods yield reaction energies and barriers of unprecedented accuracy and enable a treatment of static (strong) correlation with an accuracy of high-level multireference configuration interaction methods but are single-reference methods allowing for a black-box-like handling of static correlation. The new methods exhibit a better scaling of the computational effort with the system size than rivaling wave-function-based electronic structure methods. Moreover, the new methods do not suffer from the problem of singularities in response functions plaguing previous ACFD methods and therefore are applicable to any type of electronic system.

  18. Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

    CERN Document Server

    Zhang, Gaigong; Hu, Wei; Yang, Chao; Pask, John E

    2015-01-01

    Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracy required in practice. Since the adaptive local basis set has implicit dependence on a...

  19. 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.

  20. Kohn-Sham potential with discontinuity for band gap materials

    Science.gov (United States)

    Kuisma, M.; Ojanen, J.; Enkovaara, J.; Rantala, T. T.

    2010-09-01

    We model a Kohn-Sham potential with the discontinuity at integer particle numbers starting from the approximation by (GLLB) Gritsenko [Phys. Rev. A 51, 1944 (1995)10.1103/PhysRevA.51.1944]. We evaluate the Kohn-Sham gap and the discontinuity to obtain the quasiparticle gap. This allows us to compare the Kohn-Sham gaps to those obtained by accurate many-body perturbation-theory-based optimized potential methods. In addition, the resulting quasiparticle band gap is compared to experimental gaps. In the GLLB model potential, the exchange-correlation hole is modeled using a generalized gradient approximation (GGA) energy density and the response of the hole-to-density variations is evaluated by using the common-denominator approximation and homogeneous electron-gas-based assumptions. In our modification, we have chosen the PBEsol potential as the GGA to model the exchange hole and add a consistent correlation potential. The method is implemented in the GPAW code, which allows efficient parallelization to study large systems. A fair agreement for Kohn-Sham and the quasiparticle band gaps with semiconductors and other band gap materials is obtained with a potential which is as fast as GGA to calculate.

  1. 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.

  2. Element orbitals for Kohn-Sham density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Lin; Ying, Lexing

    2012-05-08

    We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized around an element, which is a small part of the global domain containing multiple atoms. We demonstrate that the resulting basis set achieves meV accuracy for 3D densely packed systems with a small number of basis functions per atom. The procedure is applicable to insulating and metallic systems.

  3. Kohn-Sham calculations with the exact functional

    CERN Document Server

    Wagner, Lucas O; Stoudenmire, E M; Burke, Kieron; White, Steven R

    2014-01-01

    As a proof of principle, self-consistent Kohn-Sham calculations are performed with the exact exchange-correlation functional. The systems calculated are one-dimensional real-space interacting fermions with more than two electrons. To find the exact functional for trial densities requires solving the interacting Schroedinger equation multiple times, a much more demanding task than direct solution of the Schr\\"odinger equation. The density matrix renormalization group method makes this possible. We illustrate and explore the convergence properties of the exact KS scheme for both weakly and strongly correlated systems. We also explore the spin-dependent generalization and densities for which the functional is ill defined.

  4. Reduction of Electronic Wavefunctions to Kohn-Sham Effective Potentials

    CERN Document Server

    Ryabinkin, Ilya G; Staroverov, Viktor N

    2015-01-01

    A method for calculating the Kohn--Sham exchange-correlation potential, $v_\\text{XC}(\\mathbf{r})$, from a given electronic wavefunction is devised and implemented. It requires on input one- and two-electron density matrices and involves construction of the generalized Fock matrix. The method is free from numerical limitations and basis-set artifacts of conventional schemes for constructing $v_\\text{XC}(\\mathbf{r})$ in which the potential is recovered from a given electron density, and is simpler than various many-body techniques. The chief significance of this development is that it allows one to directly probe the functional derivative of the true exchange-correlation energy functional and to rigorously test and improve various density-functional approximations.

  5. Origin of static and dynamic steps in exact Kohn-Sham potentials

    Science.gov (United States)

    Hodgson, M. J. P.; Ramsden, J. D.; Godby, R. W.

    2016-04-01

    Knowledge of exact properties of the exchange-correlation (xc) functional is important for improving the approximations made within density functional theory. Features such as steps in the exact xc potential are known to be necessary for yielding accurate densities, yet little is understood regarding their shape, magnitude, and location. We use systems of a few electrons, where the exact electron density is known, to demonstrate general properties of steps. We find that steps occur at points in the electron density where there is a change in the `local effective ionization energy' of the electrons. We provide practical arguments, based on the electron density, for determining the position, shape, and height of steps for ground-state systems, and extend the concepts to time-dependent systems. These arguments are intended to inform the development of approximate functionals, such as the mixed localization potential (MLP), which already demonstrate their capability to produce steps in the Kohn-Sham potential.

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

    Science.gov (United States)

    Kollmar, Christian; Neese, Frank

    2014-10-07

    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.

  7. 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

  8. 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...... of the Schrödinger operator with effective Kohn-Sham potential and obtain W1,2-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...

  9. Second order kinetic Kohn-Sham lattice model

    CERN Document Server

    Solorzano, Sergio; Herrmann, Hans

    2016-01-01

    In this work we introduce a new semi-implicit second order correction scheme to the kinetic Kohn-Sham lattice model. The new approach is validated by performing realistic exchange-correlation energy calculations of atoms and dimers of the first two rows of the periodic table finding good agreement with the expected values. Additionally we simulate the ethane molecule where we recover the bond lengths and compare the results with standard methods. Finally, we discuss the current applicability of pseudopotentials within the lattice kinetic Kohn-Sham approach.

  10. One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation

    CERN Document Server

    Schmidt, Tobias; Kronik, Leeor; Kümmel, Stephan

    2015-01-01

    One-electron self-interaction and an incorrect asymptotic behavior of the Kohn-Sham exchange-correlation potential are among the most prominent limitations of many present-day density functionals. However, a one-electron self-interaction-free energy does not necessarily lead to the correct long-range potential. This is here shown explicitly for local hybrid functionals. Furthermore, carefully studying the ratio of the von Weizs\\"acker kinetic energy density to the (positive) Kohn-Sham kinetic energy density, $\\tau_\\mathrm{W}/\\tau$, reveals that this ratio, which frequently serves as an iso-orbital indicator and is used to eliminate one-electron self-interaction effects in meta-generalized-gradient approximations and local hybrid functionals, can fail to approach its expected value in the vicinity of orbital nodal planes. This perspective article suggests that the nature and consequences of one-electron self-interaction and some of the strategies for its correction need to be reconsidered.

  11. Time-dependent potential through an Ansatz for the Kohn-Sham orbitals

    CERN Document Server

    Magyar, R J

    2016-01-01

    Given the time-evolution of an electron charge density, the local potential in Kohn-Sham time-dependent density functional theory (KS-TDDFT) can be modeled as a sum of instantaneous and dynamic contributions by assuming a certain form of the time-dependent Kohn-Sham (TD-KS) orbitals. The instantaneous part is obtained numerically using methods from ground-state density functional theory (DFT) and the dynamic part is expressed in terms of a velocity potential that depends on the electron current density. The suggested form of the TD-KS orbitals satisfies several known constraints (orthonormality, N-representability, J-representability), and the domain of validity is shown to depend on the evolution of the instantaneous quantities. Through this decomposition, we can relate time-dependent and ground -state V-representability. The resulting potentials are shown numerically to approximate the exact time-dependent Kohn-Sham potentials for a set of 3 non-singlet two-particle systems (a Kohn-mode, a Coulomb explosion...

  12. Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations

    CERN Document Server

    Motamarri, Phani; Bhattacharya, Kaushik; Ortiz, Michael

    2016-01-01

    We present a spectrum-splitting approach to conduct all-electron Kohn-Sham density functional theory (DFT) calculations by employing Fermi-operator expansion of the Kohn-Sham Hamiltonian. The proposed approach splits the subspace containing the occupied eigenspace into a core-subspace, spanned by the core eigenfunctions, and its complement, the valence-subspace, and thereby enables an efficient computation of the Fermi-operator expansion by reducing the expansion to the valence-subspace projected Kohn-Sham Hamiltonian. The key ideas used in our approach are: (i) employ Chebyshev filtering to compute a subspace containing the occupied states followed by a localization procedure to generate non-orthogonal localized functions spanning the Chebyshev-filtered subspace; (ii) compute the Kohn-Sham Hamiltonian projected onto the valence-subspace; (iii) employ Fermi-operator expansion in terms of the valence-subspace projected Hamiltonian to compute the density matrix, electron-density and band energy. We demonstrate ...

  13. Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Lin; Shao, Sihong; E, Weinan

    2012-11-06

    We present for the first time an efficient iterative method to directly solve the four-component Dirac-Kohn-Sham (DKS) density functional theory. Due to the existence of the negative energy continuum in the DKS operator, the existing iterative techniques for solving the Kohn-Sham systems cannot be efficiently applied to solve the DKS systems. The key component of our method is a novel filtering step (F) which acts as a preconditioner in the framework of the locally optimal block preconditioned conjugate gradient (LOBPCG) method. The resulting method, dubbed the LOBPCG-F method, is able to compute the desired eigenvalues and eigenvectors in the positive energy band without computing any state in the negative energy band. The LOBPCG-F method introduces mild extra cost compared to the standard LOBPCG method and can be easily implemented. We demonstrate our method in the pseudopotential framework with a planewave basis set which naturally satisfies the kinetic balance prescription. Numerical results for Pt$_{2}$, Au$_{2}$, TlF, and Bi$_{2}$Se$_{3}$ indicate that the LOBPCG-F method is a robust and efficient method for investigating the relativistic effect in systems containing heavy elements.

  14. Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations

    Science.gov (United States)

    Motamarri, Phani; Gavini, Vikram; Bhattacharya, Kaushik; Ortiz, Michael

    2017-01-01

    We present a spectrum-splitting approach to conduct all-electron Kohn-Sham density functional theory (DFT) calculations by employing Fermi-operator expansion of the Kohn-Sham Hamiltonian. The proposed approach splits the subspace containing the occupied eigenspace into a core subspace, spanned by the core eigenfunctions, and its complement, the valence subspace, and thereby enables an efficient computation of the Fermi-operator expansion by reducing the expansion to the valence-subspace projected Kohn-Sham Hamiltonian. The key ideas used in our approach are as follows: (i) employ Chebyshev filtering to compute a subspace containing the occupied states followed by a localization procedure to generate nonorthogonal localized functions spanning the Chebyshev-filtered subspace; (ii) compute the Kohn-Sham Hamiltonian projected onto the valence subspace; (iii) employ Fermi-operator expansion in terms of the valence-subspace projected Hamiltonian to compute the density matrix, electron density, and band energy. We demonstrate the accuracy and performance of the method on benchmark materials systems involving silicon nanoclusters up to 1330 electrons, a single gold atom, and a six-atom gold nanocluster. The benchmark studies on silicon nanoclusters revealed a staggering fivefold reduction in the Fermi-operator expansion polynomial degree by using the spectrum-splitting approach for accuracies in the ground-state energies of ˜10-4Ha/atom with respect to reference calculations. Further, numerical investigations on gold suggest that spectrum splitting is indispensable to achieve meaningful accuracies, while employing Fermi-operator expansion.

  15. The spin-unrestricted molecular Kohn-Sham solution and the analogue of Koopmans's theorem for open-shell molecules.

    Science.gov (United States)

    Gritsenko, O V; Baerends, E J

    2004-05-08

    Spin-unrestricted Kohn-Sham (KS) solutions are constructed from accurate ab initio spin densities for the prototype doublet molecules NO(2), ClO(2), and NF(2) with the iterative local updating procedure of van Leeuwen and Baerends (LB). A qualitative justification of the LB procedure is given with a "strong" form of the Hohenberg-Kohn theorem. The calculated energies epsilon(isigma) of the occupied KS spin orbitals provide numerical support to the analogue of Koopmans' theorem in spin-density functional theory. In particular, the energies -epsilon(ibeta) of the minor spin (beta) valence orbitals of the considered doublet molecules correspond fairly well to the experimental vertical ionization potentials (VIPs) I(i) (1) to the triplet cationic states. The energy -epsilon(Halpha) of the highest occupied (spin-unpaired) alpha orbital is equal to the first VIP I(H) (0) to the singlet cationic state. In turn, the energies -epsilon(ialpha) of the major spin (alpha) valence orbitals of the closed subshells correspond to a fifty-fifty average of the experimental VIPs I(i) (1) and I(i) (0) to the triplet and singlet states. For the Li atom we find that the exact spin densities are represented by a spin-polarized Kohn-Sham system which is not in its ground state, i.e., the orbital energy of the lowest unoccupied beta spin orbital is lower than that of the highest occupied alpha spin orbital ("a hole below the Fermi level"). The addition of a magnetic field in the -z direction will shift the beta levels up so as to restore the Aufbau principle. This is an example of the nonuniqueness of the mapping of the spin density on the KS spin-dependent potentials discussed recently in the literature. The KS potentials may no longer go to zero at infinity, and it is in general the differences nu(ssigma)( infinity )-epsilon(isigma) that can be interpreted as (averages of) ionization energies. In total, the present results suggest the spin-unrestricted KS theory as a natural one

  16. Kohn-Sham potential for a strongly correlated finite system with fractional occupancy

    CERN Document Server

    Benitez, A

    2016-01-01

    Using a simplified one-dimensional model of a diatomic molecule, the associated interacting density and corresponding Kohn-Sham potential have been obtained analytically for all fractional molecule occupancies $N$ between 0 and 2. For the homonuclear case, and in the dissociation limit, the exact Kohn-Sham potential builds a barrier at the midpoint between the two atoms, whose strength increases linearly with $N$, with $1 < N \\leq 2$. In the heteronuclear case, the disociating KS potential besides the barrier also exhibits a plateau around the atom with the higher ionization potential, whose size (but not its strength) depends on $N$. An anomalous zero-order scaling of the Kohn-Sham potential with regards to the strength of the electron-electron repulsion is clearly displayed by our model; without this property both the unusual barrier and plateau features will be absent.

  17. Time-Dependent Density Functional Theory Beyond Kohn-Sham Slater Determinants

    CERN Document Server

    Fuks, Johanna I; Ruggenthaler, Michael; Maitra, Neepa T

    2016-01-01

    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...

  18. Higher-order adaptive finite-element methods for Kohn-Sham density functional theory

    CERN Document Server

    Motamarri, Phani; Leiter, Kenneth; Knap, Jaroslaw; Gavini, Vikram

    2012-01-01

    We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT).To this end, we develop an \\emph{a priori} mesh adaption technique to construct a close to optimal finite-element discretization of the problem. We further propose an efficient solution strategy for solving the discrete eigenvalue problem by using spectral finite-elements in conjunction with Gauss-Lobatto quadrature, and a Chebyshev acceleration technique for computing the occupied eigenspace. Using the proposed solution procedure, we investigate the computational efficiency afforded by higher-order finite-element discretizations of the Kohn-Sham DFT problem. Our studies suggest that staggering computational savings---of the order of $1000-$fold---can be realized, for both all-electron and pseudopotential calculations, by using higher-order finite-element discretizations. On all the benchmark systems stu...

  19. Determination of Kohn-Sham effective potentials from electron densities using the differential virial theorem.

    Science.gov (United States)

    Ryabinkin, Ilya G; Staroverov, Viktor N

    2012-10-28

    We present an accurate method for constructing the Kohn-Sham effective potential corresponding to a given electron density in one-dimensional and spherically symmetric systems. The method is based on the differential virial theorem--an exact relation between the effective potential, the electron density, and the kinetic energy density. A distinctive feature of the proposed technique is that it employs a size-consistent bosonic reference potential to ensure the correct asymptotic behavior of the resulting Kohn-Sham potential. We describe a practical implementation of our method and use it to obtain high-quality exchange-correlation and correlation potentials of the neon and argon atoms from ab initio densities generated in large Slater- and Gaussian-type basis sets.

  20. Third-order energy derivative corrections to the Kohn-Sham orbital hardness tensor

    Indian Academy of Sciences (India)

    Tzonka Mineva

    2005-09-01

    The third term in the Taylor expansion of the total energy functional around the number of electrons is evaluated as the second-order derivative of orbital Kohn-Sham energies with respect to orbital occupancy. Present approach is an extension of an efficient algorithm to compute densityfunctional based orbital reactivity indices. Various energy derivatives used to approximate orbital reactivity indices are defined within the space spanned by the orbital occupation numbers and the Kohn-Sham one-electron energies. The third-order energy functional derivative has to be considered for singular hardness tensor ([]). On the contrary, this term has negligible influence on the reactivity index values for atomic or molecular systems with positively defined hardness tensors. In this context, stability of a system in equilibrium state estimated through the eigenvalues of [h] is discussed. Numerical illustration of the Kohn-Sham energy functional derivatives in orbital resolution up to the third order is shown for benchmark molecules such as H2O, H2S, and OH-.

  1. Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties.

    Science.gov (United States)

    Autschbach, Jochen; Srebro, Monika

    2014-08-19

    Kohn-Sham theory (KST) is the "workhorse" of numerical quantum chemistry. This is particularly true for first-principles calculations of ground- and excited-state properties for larger systems, including electronic spectra, electronic dynamic and static linear and higher order response properties (including nonlinear optical (NLO) properties), conformational or dynamic averaging of spectra and response properties, or properties that are affected by the coupling of electron and nuclear motion. This Account explores the sometimes dramatic impact of the delocalization error (DE) and possible benefits from the use of long-range corrections (LC) and "tuning" of functionals in KST calculations of molecular ground-state and response properties. Tuning refers to a nonempirical molecule-specific determination of adjustable parameters in functionals to satisfy known exact conditions, for instance, that the energy of the highest occupied molecular orbital (HOMO) should be equal to the negative vertical ionization potential (IP) or that the energy as a function of fractional electron numbers should afford straight-line segments. The presentation is given from the viewpoint of a chemist interested in computations of a variety of molecular optical and spectroscopic properties and of a theoretician developing methods for computing such properties with KST. In recent years, the use of LC functionals, functional tuning, and quantifying the DE explicitly have provided valuable insight regarding the performance of KST for molecular properties. We discuss a number of different molecular properties, with examples from recent studies from our laboratory and related literature. The selected properties probe different aspects of molecular electronic structure. Electric field gradients and hyperfine coupling constants can be exquisitely sensitive to the DE because it affects the ground-state electron density and spin density distributions. For π-conjugated molecules, it is shown how the

  2. Calculation of the dielectric constant ɛ and first nonlinear susceptibility χ(2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL code

    Science.gov (United States)

    Lacivita, Valentina; Rérat, Michel; Kirtman, Bernard; Ferrero, Mauro; Orlando, Roberto; Dovesi, Roberto

    2009-11-01

    The high-frequency dielectric ɛ and the first nonlinear electric susceptibility χ(2) tensors of crystalline potassium dihydrogen phosphate (KH2PO4) are calculated by using the coupled perturbed Hartree-Fock and Kohn-Sham methods as implemented in the CRYSTAL code. The effect of basis sets of increasing size on ɛ and χ(2) is explored. Five different levels of theory, namely, local-density approximation, generalized gradient approximation (PBE), hybrids (B3LYP and PBE0), and HF are compared using the experimental and theoretical structures corresponding not only to the tetragonal geometry I4d2 at room temperature but also to the orthorhombic phase Fdd2 at low temperature. Comparison between the two phases and their optical behavior is made. The calculated results for the tetragonal phase are in good agreement with the experimental data.

  3. Numerical Methods for a Kohn-Sham Density Functional Model Based on Optimal Transport.

    Science.gov (United States)

    Chen, Huajie; Friesecke, Gero; Mendl, Christian B

    2014-10-14

    In this paper, we study numerical discretizations to solve density functional models in the "strictly correlated electrons" (SCE) framework. Unlike previous studies, our work is not restricted to radially symmetric densities. In the SCE framework, the exchange-correlation functional encodes the effects of the strong correlation regime by minimizing the pairwise Coulomb repulsion, resulting in an optimal transport problem. We give a mathematical derivation of the self-consistent Kohn-Sham-SCE equations, construct an efficient numerical discretization for this type of problem for N = 2 electrons, and apply it to the H2 molecule in its dissociating limit.

  4. Effect of discontinuities in Kohn-Sham-based chemical reactivity theory

    CERN Document Server

    Hellgren, M

    2012-01-01

    We provide a new derivation of a formula for the Fukui function of density-functional chemical reactivity theory which incorporates the discontinuities in the Kohn-Sham reference system. Orbital relaxations are described in terms of the exchange-correlation (XC) kernel, i.e., the derivative of the XC potential with respect to the density and it is shown that in order to correctly measure the reactivity toward a nucleophilic reagent a discontinuity of the XC kernel has to be taken into account. The importance of this finding is illustrated in model molecular systems.

  5. Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory.

    Science.gov (United States)

    Maschio, Lorenzo; Kirtman, Bernard; Rérat, Michel; Orlando, Roberto; Dovesi, Roberto

    2013-10-28

    We present a fully analytical formulation for calculating Raman intensities of crystalline periodic systems using a local basis set. Numerical differentiation with respect to atomic coordinates and with respect to wavevectors is entirely avoided as is the determination of crystal orbital coefficient derivatives with respect to nuclear displacements. Instead, our method utilizes the orbital energy-weighted density matrix and is based on the self-consistent solution of first- and second-order Coupled Perturbed Hartree-Fock/Kohn-Sham equations for the electronic response to external electric fields at the equilibrium geometry. This method has also been implemented in the Crystal program, which uses a Gaussian type basis set.

  6. PEXSI-$\\Sigma$: A Green's function embedding method for Kohn-Sham density functional theory

    CERN Document Server

    Li, Xiantao; Lu, Jianfeng

    2016-01-01

    As Kohn-Sham density functional theory (KSDFT) being applied to increasingly more complex materials, the periodic boundary condition associated with supercell approaches also becomes unsuitable for a number of important scenarios. Green's function embedding methods allow a more versatile treatment of complex boundary conditions, and hence provide an attractive alternative to describe complex systems that cannot be easily treated in supercell approaches. In this paper, we first revisit the literature of Green's function embedding methods from a numerical linear algebra perspective. We then propose a new Green's function embedding method called PEXSI-$\\Sigma$. The PEXSI-$\\Sigma$ method approximates the density matrix using a set of nearly optimally chosen Green's functions evaluated at complex frequencies. For each Green's function, the complex boundary conditions are described by a self energy matrix $\\Sigma$ constructed from a physical reference Green's function, which can be computed relatively easily. In th...

  7. Configuration interaction with Kohn Sham orbitals and their relation to excited electronic states

    Science.gov (United States)

    Bouř, Petr

    2001-09-01

    Kohn-Sham (KS) orbitals in CH 2, formaldehyde and acetone molecules were used as reference states for configuration interaction (CI) instead of the usual Hartree-Fock (HF) orbitals. A little difference in overall accuracy of electronic excitation energies was found between these schemes. However, analysis of the wave functions indicated that Slater determinant with the KS orbitals is more suitable for construction of the electronic states. Typically, the main expansion coefficients for the CI/KS procedure were closer to unity than those for HF. The difference was most pronounced for the lowest-energy transitions, while the two methods provided more comparable results for the higher-energy states. Similar behaviour of singlet and triplet states was observed. The results justify the common practice of using the KS determinant as a wave function, for example in sum-over-states theories.

  8. By-passing the Kohn-Sham equations with machine learning

    CERN Document Server

    Brockherde, Felix; Burke, Kieron; Müller, Klaus-Robert

    2016-01-01

    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, ranging from materials science to biochemistry to astrophysics. Machine learning holds the promise of learning the kinetic energy functional via examples, by-passing the need to solve these equations. This should yield substantial savings in computer time, allowing either larger systems or longer time-scales to be tackled. Attempts to machine-learn this functional have been limited by the need to find its derivative. The present work overcomes this difficulty, by learning the density-potential map directly. Both the improved accuracy and lower computational cost is demonstrated on DFT calculations of small molecules.

  9. Solving the self-interaction problem in Kohn-Sham density functional theory: Application to atoms

    Science.gov (United States)

    Däne, M.; Gonis, A.; Nicholson, D. M.; Stocks, G. M.

    2015-04-01

    In previous work, we proposed a computational methodology that addresses the elimination of the self-interaction error from the Kohn-Sham formulation of the density functional theory. We demonstrated how the exchange potential can be obtained, and presented results of calculations for atomic systems up to Kr carried out within a Cartesian coordinate system. In this paper, we provide complete details of this self-interaction free method formulated in spherical coordinates based on the explicit equidensity basis ansatz. We prove analytically that derivatives obtained using this method satisfy the Virial theorem for spherical orbitals, where the problem can be reduced to one dimension. We present the results of calculations of ground-state energies of atomic systems throughout the periodic table carried out within the exchange-only mode.

  10. On Atoms-in-Molecules Energies from Kohn-Sham Calculations.

    Science.gov (United States)

    Tognetti, Vincent; Joubert, Laurent

    2017-10-06

    Herein, we discuss three methods to partition the total molecular energy into additive atomic contributions within the framework of Bader's atoms-in-molecules theory and in the particular context of Kohn-Sham density functional theory. The first method is derived from the virial theorem, whereas the two other schemes, termed "standard" and "model", are based on Pendás' interacting-quantum-atoms decomposition. The methods are then compared for a dataset of molecules of interest for direct application in organic chemistry and biochemistry. Finally, the relevance of the three methods for the prediction of intrinsic reactivity properties (e.g., electrophilicity) or for unravelling the nature of chemical bonding (e.g., in halogen bonds, beyond the pure electrostatic point of view), is examined and paves the way for their more systematic use for the in silico design of new reactants. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Molecular Kohn-Sham exchange-correlation potential from the correlated ab initio electron density

    Science.gov (United States)

    Gritsenko, Oleg V.; van Leeuwen, Robert; Baerends, Evert Jan

    1995-09-01

    The molecular Kohn-Sham (KS) exchange-correlation potential vxc has been constructed for LiH from the correlated ab initio density ρ by means of the simple iterative procedure developed by van Leeuwen and Baerends [Phys. Rev. A 49, 2421 (1994)]. The corresponding KS energy characteristics, such as the kinetic energy of noninteracting particles Ts, kinetic part of the exchange-correlation energy Tc, and energy of the highest occupied molecular orbital ɛN, have been obtained with reasonable accuracy. A relation between the form of vxc and the electronic structure of LiH has been discussed. Test calculations for the two-electron H2 molecule have shown the efficiency of the procedure.

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

    Science.gov (United States)

    Holas, A.; Cinal, M.

    2005-09-01

    Three approximate exchange potentials of high accuracy vxY(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 vxC happens to be the same as that derived by Harbola and Sahni, and vxA as that derived by Gritsenko and Baerends, and Della Sala and Görling. 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.

  13. Exact exchange potential evaluated solely from occupied Kohn-Sham and Hartree-Fock solutions

    CERN Document Server

    Cinal, M

    2011-01-01

    The reported new algorithm determines the exact exchange potential v_x in a iterative way using energy and orbital shifts (ES, OS) obtained - with finite-difference formulas - from the solutions (occupied orbitals and their energies) of the Hartree-Fock-like equation and the Kohn-Sham-like equation, the former used for the initial approximation to v_x and the latter - for increments of ES and OS due to subsequent changes of v_x. Thus, solution of the differential equations for OS, used by Kummel and Perdew (KP) [Phys. Rev. Lett. 90, 043004 (2003)], is avoided. The iterated exchange potential, expressed in terms of ES and OS, is improved by modifying ES at odd iteration steps and OS at even steps. The modification formulas are related to the OEP equation (satisfied at convergence) written as the condition of vanishing density shift (DS) - they are obtained, respectively, by enforcing its satisfaction through corrections to approximate OS and by determining optimal ES that minimize the DS norm. The proposed met...

  14. Spectral Gauss quadrature method with subspace interpolation for Kohn-Sham Density functional theory

    Science.gov (United States)

    Wang, Xin

    Algorithms with linear-scaling ( (N)) computational complexity for Kohn-Sham density functional theory (K-S DFT) is crucial for studying molecular systems beyond thousands of atoms. Of the  (N) methods that use a polynomial-based approximation of the density matrix, the linear-scaling spectral Gauss quadrature (LSSGQ) method (Suryanarayana et al., JMPS, 2013) has been shown to exhibit the fastest convergence. The LSSGQ method requires a Lanczos procedure at every node in a real-space mesh, leading to a large computational pre-factor. We propose a new interpolation scheme specific to the LSSGQ method that lift the need to perform a Lanczos procedure at every node in the real-mesh. This interpolation will be referred to as subspace interpolation. The key idea behind subspace interpolation is that there is a large overlap in the Krylov-subspaces produced by the Lanczos procedures of nodes that are close in real-space. The subspace interpolation scheme takes advantage of the block-Lanczos procedure to group the Krylov-subspaces from a few representative nodes to approximate the density matrix over a large collection of nodes. Subspace interpolation outperforms cubic-spline interpolation by several orders of magnitude.

  15. Kinetic Formulation of the Kohn-Sham Equations for ab initio Electronic Structure Calculations

    CERN Document Server

    Mendoza, M; Herrmann, H J

    2013-01-01

    We introduce a new approach to density functional theory based on kinetic theory, showing that the Kohn-Sham equations can be derived as a macroscopic limit of a suitable Boltzmann kinetic equation in the limit of small mean free path versus the typical scale of density gradients (Chapman-Enskog expansion). To derive the approach, we first write the Schr\\"odinger equation as a special case of a Boltzmann equation for a gas of quasi-particles, with the potential playing the role of an external source that generates and destroys particles, so as to drive the system towards the ground state. The ions are treated as classical particles, using the Born-Oppenheimer dynamics, or by imposing concurrent evolution with the electronic orbitals. In order to provide quantitative support to our approach, we implement a discrete (lattice) model and compute, the exchange and correlation energies of simple atoms, and the geometrical configuration of the methane molecule. Excellent agreement with values in the literature is fo...

  16. Full Parallel Implementation of an All-Electron Four-Component Dirac-Kohn-Sham Program.

    Science.gov (United States)

    Rampino, Sergio; Belpassi, Leonardo; Tarantelli, Francesco; Storchi, Loriano

    2014-09-09

    A full distributed-memory implementation of the Dirac-Kohn-Sham (DKS) module of the program BERTHA (Belpassi et al., Phys. Chem. Chem. Phys. 2011, 13, 12368-12394) is presented, where the self-consistent field (SCF) procedure is replicated on all the parallel processes, each process working on subsets of the global matrices. The key feature of the implementation is an efficient procedure for switching between two matrix distribution schemes, one (integral-driven) optimal for the parallel computation of the matrix elements and another (block-cyclic) optimal for the parallel linear algebra operations. This approach, making both CPU-time and memory scalable with the number of processors used, virtually overcomes at once both time and memory barriers associated with DKS calculations. Performance, portability, and numerical stability of the code are illustrated on the basis of test calculations on three gold clusters of increasing size, an organometallic compound, and a perovskite model. The calculations are performed on a Beowulf and a BlueGene/Q system.

  17. Restricted open-shell Kohn-Sham theory for π-π* transitions. I. Polyenes, cyanines, and protonated imines

    Science.gov (United States)

    Grimm, Stephan; Nonnenberg, Christel; Frank, Irmgard

    2003-12-01

    We present a self-consistent field algorithm for the restricted open-shell Kohn-Sham method which can be used to calculate excited states that have the same spatial symmetry as the corresponding ground states. The method is applied to π-π* transitions in polyenes, cyanines, and protonated imines. Excitation energies obtained with gradient corrected functionals are found to be significantly redshifted; the shift is constant within a homologous series. Planar excited state geometries have been optimized for all systems.

  18. Correlated intermolecular interaction components from asymptotically corrected Kohn-Sham orbitals

    Institute of Scientific and Technical Information of China (English)

    SONG Huajie; XIAO Heming; DONG Haishan

    2004-01-01

    The symmetry-adapted perturbation theory (SAPT) that has the ability in decomposition of the total interaction energy into physically meaningful components is used to provide a more fundamental understanding of intermolecular forces. This work was motivated by the difficulty of standard SAPT in computing the intermolecular interactions for large energetic dimer systems. SAPT based on Kohn-Sham orbitals (SAPT(DFT)) proves computationally efficient for these large systems, but has been shown to perform poorly for interaction energy components. The deficiencies of SAPT(DFT) result from wrong asymptotical behaviors of commonly used exchange-correlation potentials. To remove the deficiencies, two asymptotic corrections by means of van Leeuwen and Baerends (LB) model potential and Fermi-Amaldi (FA) type potential were applied into three small test systems comprising He2, HF2 and (N2)2 and a set of larger nitramide dimers at several separations. The results showed that when utilizing newly developed frequency-dependent density susceptibilities (FDDS) technique for computing dispersion energy, the FA asymptotic correction is very effective to circumvent these deficiencies in SAPT(DFT) and yields a good accuracy over the LB correction. The FA corrected SAPT(DFT) approach is capable of correctly predicting all the quantitative trends in binding energies for all test cases and substantially reduces computational cost as compared with the standard SAPT calculations. The successful application of the approach to nitramide dimer demonstrates that it potentially provides a good means to calculate accurately intermolecular forces in larger system such as energetic systems.

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

    Science.gov (United States)

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

    2015-12-15

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

  20. 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.

  1. Calculation of negative electron affinity and aqueous anion hardness using kohn-Sham HOMO and LUMO energies.

    Science.gov (United States)

    De Proft, Frank; Sablon, Nick; Tozer, David J; Geerlings, Paul

    2007-01-01

    An important chemical property emerging from density-functional theory is the hardness, which can be evaluated as half of the difference between the vertical ionisation energy and electron affinity of the system. For many gas phase molecules, however, the electron affinity is negative and standard ways of evaluating this property are troublesome. In this contribution, we investigate an unconventional approximation for the electron affinity, based on the Kohn-Sham orbital energies of the frontier orbitals and the ionisation potential. It is shown that, for a large series of molecules possessing negative electron affinities, this methodology yields reasonable values for this quantity and that the correlation of the computed values with the experimental affinities from electron transmission spectroscopy is superior to other theoretical approaches. In a second part of this contribution, the hardness of a series of stable negative ions is evaluated in aqueous solution.

  2. A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree-Fock/Kohn-Sham energy.

    Science.gov (United States)

    Jansík, Branislav; Høst, Stinne; Johansson, Mikael P; Olsen, Jeppe; Jørgensen, Poul; Helgaker, Trygve

    2009-07-21

    A hierarchical optimisation strategy has been introduced for minimising the Hartree-Fock/Kohn-Sham energy, consisting of three levels (3L): an atom-in-a-molecule optimisation, a valence-basis molecular optimisation, and a full-basis molecular optimisation. The density matrix formed at one level is used as a starting density matrix at the next level with no loss of information. To ensure a fast and reliable convergence to a minimum, the augmented Roothaan-Hall (ARH) algorithm is used in both the valence-basis and full-basis molecular optimisations. The performance of the ARH-3L method is compared with standard optimisation algorithms. Both for efficiency and reliability, we recommend to use the ARH-3L algorithm.

  3. Restoration of the Derivative Discontinuity in Kohn-Sham Density Functional Theory: An Efficient Scheme for Energy Gap Correction

    CERN Document Server

    Chai, Jeng-Da

    2012-01-01

    Based on a simple and physically motivated approximation to an expression for the derivative discontinuity (DD) of the exchange-correlation (XC) energy functional in Kohn-Sham density functional theory (KS-DFT), we show that the DD can be approximately expressed as an explicit universal functional of the ground-state density and the KS lowest unoccupied molecular orbital density, allowing the direct evaluation of the DD in the standard KS method without extra computational cost. The fundamental gap can be predicted by adding the estimated DD to the KS gap. This scheme is shown to be accurate in the prediction of the fundamental gaps for a wide variety of atoms and molecules. In addition, possible extensions of this scheme for improved accuracy are also discussed.

  4. A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets

    Science.gov (United States)

    Thorvaldsen, Andreas J.; Ruud, Kenneth; Kristensen, Kasper; Jørgensen, Poul; Coriani, Sonia

    2008-12-01

    A general method is presented for the calculation of molecular properties to arbitrary order at the Kohn-Sham density functional level of theory. The quasienergy and Lagrangian formalisms are combined to derive response functions and their residues by straightforward differentiation of the quasienergy derivative Lagrangian using the elements of the density matrix in the atomic orbital representation as variational parameters. Response functions and response equations are expressed in the atomic orbital basis, allowing recent advances in the field of linear-scaling methodology to be used. Time-dependent and static perturbations are treated on an equal footing, and atomic basis sets that depend on the applied frequency-dependent perturbations may be used, e.g., frequency-dependent London atomic orbitals. The 2n+1 rule may be applied if computationally favorable, but alternative formulations using higher-order perturbed density matrices are also derived. These may be advantageous in order to minimize the number of response equations that needs to be solved, for instance, when one of the perturbations has many components, as is the case for the first-order geometrical derivative of the hyperpolarizability.

  5. A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets.

    Science.gov (United States)

    Thorvaldsen, Andreas J; Ruud, Kenneth; Kristensen, Kasper; Jørgensen, Poul; Coriani, Sonia

    2008-12-07

    A general method is presented for the calculation of molecular properties to arbitrary order at the Kohn-Sham density functional level of theory. The quasienergy and Lagrangian formalisms are combined to derive response functions and their residues by straightforward differentiation of the quasienergy derivative Lagrangian using the elements of the density matrix in the atomic orbital representation as variational parameters. Response functions and response equations are expressed in the atomic orbital basis, allowing recent advances in the field of linear-scaling methodology to be used. Time-dependent and static perturbations are treated on an equal footing, and atomic basis sets that depend on the applied frequency-dependent perturbations may be used, e.g., frequency-dependent London atomic orbitals. The 2n+1 rule may be applied if computationally favorable, but alternative formulations using higher-order perturbed density matrices are also derived. These may be advantageous in order to minimize the number of response equations that needs to be solved, for instance, when one of the perturbations has many components, as is the case for the first-order geometrical derivative of the hyperpolarizability.

  6. Restricted ensemble-referenced Kohn-Sham versus broken symmetry approaches in density functional theory : Magnetic coupling in Cu binuclear complexes

    NARCIS (Netherlands)

    Moreira, Iberio de P. R.; Costa, Ramon; Filatov, Michael; Illas, Francesc

    2007-01-01

    The performance of density functional theory in estimating the magnetic coupling constant in a series of Cu(II) binuclear complexes is investigated by making use of two open shell formalisms: the broken symmetry and the spin-restricted ensemble-referenced Kohn-Sham methods. The strong dependence of

  7. Development of a Kohn-Sham like potential in the Self-Consistent Atomic Deformation Model

    CERN Document Server

    Mehl, M J; Stokes, H T

    1996-01-01

    This is a brief description of how to derive the local ``atomic'' potentials from the Self-Consistent Atomic Deformation (SCAD) model density function. Particular attention is paid to the spherically averaged case.

  8. Development of a Kohn-Sham like potential in the Self-Consistent Atomic Deformation Model

    OpenAIRE

    Mehl, M. J.; Boyer, L. L.; Stokes, H. T.

    1996-01-01

    This is a brief description of how to derive the local ``atomic'' potentials from the Self-Consistent Atomic Deformation (SCAD) model density function. Particular attention is paid to the spherically averaged case.

  9. Energy expressions for Kohn-Sham potentials and their relation to the Slater-Janak theorem.

    Science.gov (United States)

    Elkind, Pavel D; Staroverov, Viktor N

    2012-03-28

    Direct approximation of exchange-correlation potentials is a promising approach to accurate prediction of molecular response properties. However, little is known about ways of obtaining total energies from model potentials other than by using the Levy-Perdew virial relation. We introduce and explore several alternative formulas which arise as line integrals of potentials taken along density scaling and aufbau-filling paths, and which are not limited to the exchange term. The relaxed-orbital variant of the aufbau-path energy expression is shown to be closely related to the Slater-Janak theorem. Although the Levy-Perdew relation generally yields reasonable energies for all model exchange potentials, the relaxed-orbital aufbau path gives better results for those potentials that predict accurate highest-occupied orbital eigenvalues, such as the potential of Räsänen, Pittalis, and Proetto [J. Chem. Phys. 132, 044112 (2010)]. The ideas presented in this work may guide the development of new types of density-functional approximations for exchange and correlation.

  10. Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?

    Science.gov (United States)

    Verma, Pragya; Truhlar, Donald G

    2017-05-24

    Dipole moments are the first moment of electron density and are fundamental quantities that are often available from experiments. An exchange-correlation functional that leads to an accurate representation of the charge distribution of a molecule should accurately predict the dipole moments of the molecule. It is well known that Kohn-Sham density functional theory (DFT) is more accurate for the energetics of single-reference systems than for the energetics of multi-reference ones, but there has been less study of charge distributions. In this work, we benchmark 48 density functionals chosen with various combinations of ingredients, against accurate experimental data for dipole moments of 78 molecules, in particular 55 single-reference molecules and 23 multi-reference ones. We chose both organic and inorganic molecules, and within the category of inorganic molecules there are both main-group and transition-metal-containing molecules, with some of them being multi-reference. As one would expect, the multi-reference molecules are not as well described by single-reference DFT, and the functionals tested in this work do show larger mean unsigned errors (MUEs) for the 23 multi-reference molecules than the single-reference ones. Five of the 78 molecules have relatively large experimental error bars and were therefore not included in calculating the overall MUEs. For the 73 molecules not excluded, we find that three of the hybrid functionals, B97-1, PBE0, and TPSSh (each with less than or equal to 25% Hartree-Fock (HF) exchange), the range-separated hybrid functional, HSE06 (with HF exchange decreasing from 25% to 0 as interelectronic distance increases), and the hybrid functional, PW6B95 (with 28% HF exchange) are the best performing functionals with each yielding an MUE of 0.18 D. Perhaps the most significant finding of this study is that there exists great similarity among the success rate of various functionals in predicting dipole moments. In particular, of 39

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

    Science.gov (United States)

    Rodríguez, Juan I; Ayers, Paul W; Götz, Andreas W; Castillo-Alvarado, F L

    2009-07-14

    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 energy (T(c)) is computed using the density-functional theory virial relation. Based on our calculations, it is shown that the conventional approach where atomic energies are computed using only the noninteracting part of the kinetic energy might be in error by hundreds of kJ/mol.

  12. Comparison of the auxiliary density perturbation theory and the noniterative approximation to the coupled perturbed Kohn-Sham method: case study of the polarizabilities of disubstituted azoarene molecules.

    Science.gov (United States)

    Shedge, Sapana V; Carmona-Espíndola, Javier; Pal, Sourav; Köster, Andreas M

    2010-02-18

    We present a theoretical study of the polarizabilities of free and disubstituted azoarenes employing auxiliary density perturbation theory (ADPT) and the noniterative approximation to the coupled perturbed Kohn-Sham (NIA-CPKS) method. Both methods are noniterative but use different approaches to obtain the perturbed density matrix. NIA-CPKS is different from the conventional CPKS approach in that the perturbed Kohn-Sham matrix is obtained numerically, thereby yielding a single-step solution to CPKS. ADPT is an alternative approach to the analytical CPKS method in the framework of the auxiliary density functional theory. It is shown that the polarizabilities obtained using these two methods are in good agreement with each other. Comparisons are made for disubstituted azoarenes, which give support to the push-pull mechanism. Both methods reproduce the same trend for polarizabilities because of the substitution pattern of the azoarene moiety. Our results are consistent with the standard organic chemistry "activating/deactivating" sequence. We present the polarizabilities of the above molecules calculated with three different exchange-correlation functionals and two different auxiliary function sets. The computational advantages of both methods are also discussed.

  13. Ground-State Energy as a Simple Sum of Orbital Energies in Kohn-Sham Theory: A Shift in Perspective through a Shift in Potential

    CERN Document Server

    Levy, Mel

    2016-01-01

    It is observed that the exact interacting ground-state electronic energy of interest may be obtained directly, in principle, as a simple sum of orbital energies when a universal density-dependent term is added to $w\\left(\\left[ \\rho \\right];\\mathbf{r} \\right)$, the familiar Hartree plus exchange-correlation component in the Kohn-Sham effective potential. The resultant shifted potential, $\\bar{w}\\left(\\left[ \\rho \\right];\\mathbf{r} \\right)$, actually changes less on average than $w\\left(\\left[ \\rho \\right];\\mathbf{r} \\right)$ when the density changes, including the fact that $\\bar{w}\\left(\\left[ \\rho \\right];\\mathbf{r} \\right)$ does not undergo a discontinuity when the number of electrons increases through an integer. Thus the approximation of $\\bar{w}\\left(\\left[ \\rho \\right];\\mathbf{r} \\right)$ represents an alternative direct approach for the approximation of the ground-state energy and density.

  14. Fractional occupation in Kohn-Sham density-functional theory and the treatment of non-pure-state v-representable densities

    CERN Document Server

    Kraisler, Eli; Argaman, Nathan; Kelson, Itzhak; 10.1103/PhysRevA.80.032115

    2010-01-01

    In the framework of Kohn-Sham density-functional theory, systems with ground-state densities that are not pure-state v-representable in the non-interacting reference system (PSVR) occur frequently. In the present contribution, a new algorithm, which allows the solution of such systems, is proposed. It is shown that the use of densities which do not correspond to a ground state of their non-interacting reference system is forbidden. As a consequence, the proposed algorithm considers only non-interacting ensemble v-representable densities. The Fe atom, a well-known non-PSVR system, is used as an illustration. Finally, the problem is analyzed within finite temperature density-functional theory, where the physical significance of fractional occupations is exposed and the question of why degenerate states can be unequally occupied is resolved.

  15. The one-electron description of excited states: Natural excitation orbitals of density matrix theory and Kohn-Sham orbitals of density functional theory as ideal orbitals

    Science.gov (United States)

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

    2015-10-01

    Linear response density matrix functional theory has been shown to solve the main problems of time-dependent density functional theory (deficient in case of double, charge transfer and bond breaking excitations). However, the natural orbitals preclude the description of excitations as (approximately) simple orbital-to-orbital transitions: many weakly occupied 'virtual' natural orbitals are required to describe the excitations. Kohn-Sham orbitals on the other hand afford for many excitations such a simple orbital description. In this communication we show that a transformation of the set of weakly occupied NOs can be defined such that the resulting natural excitation orbitals (NEOs) restore the single orbital transition structure for excitations generated by the linear response DMFT formalism.

  16. Optical and vibrational properties of MnF{sub 6}{sup 4-} complexes in cubic fluoroperovskites: insight through embedding calculations using Kohn-Sham equations with constrained electron density

    Energy Technology Data Exchange (ETDEWEB)

    GarcIa-Lastra, J M [Departamento de Fisica Moderna, Universidad de Cantabria, Avenida de los Castros s/n, 39005 Santander (Spain); Wesolowski, T [Departement de Chimie, Universite de Geneve, 30, quai Ernest-Ansermet, CH-1211 Geneva 4 (Switzerland); Barriuso, M T [Departamento de Fisica Moderna, Universidad de Cantabria, Avenida de los Castros s/n, 39005 Santander (Spain); Aramburu, J A [Departamento de Ciencias de la Tierra y Fisica de la Materia Condensada, Universidad de Cantabria, Avenida de los Castros s/n, 39005 Santander (Spain); Moreno, M [Departamento de Ciencias de la Tierra y Fisica de la Materia Condensada, Universidad de Cantabria, Avenida de los Castros s/n, 39005 Santander (Spain)

    2006-02-08

    The local structure and optical and vibrational properties associated with Mn{sup 2+}-doped cubic AMF{sub 3} (A = K, Rb; M = Mg, Zn, Cd) fluoroperovskites are studied by means of embedding calculations using Kohn-Sham equations with constrained electron density. It is shown that while an electronic parameter like 10Dq essentially depends on the Mn{sup 2+}-F{sup -} distance, the local vibration frequencies {omega}{sub i} (i = a{sub 1g}, e{sub g} modes) are dominated by the interaction between F{sup -} ligands and nearest M{sup 2+} ions lying along bonding directions. The high {omega}{sub a} values observed for KMgF{sub 3}:Mn{sup 2+} and KZnF{sub 3}:Mn{sup 2+}, the huge variations of {omega}{sub e} and {omega}{sub a} frequencies when the host lattice is changed, as well as the increase of Huang-Rhys factors and the Stokes shift following the host lattice parameter, are shown to be related to this elastic coupling of the MnF{sub 6}{sup 4-} complex to the rest of the host lattice. The present results support the conclusion that the Stokes shift is determined by the interaction of the excited {sup 4}T{sub 1g} state with a{sub 1g} and e{sub g} local modes while the coupling with the t{sub 2g} shear mode is not relevant. The variations of local vibrational frequencies and the Stokes shift induced by a hydrostatic pressure on a given system are shown to be rather different to those produced by the chemical pressure associated with distinct host lattices.

  17. Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn-Sham complete basis set limit.

    Science.gov (United States)

    Buczek, Aneta; Kupka, Teobald; Broda, Małgorzata A; Żyła, Adriana

    2016-01-01

    In this work, regular convergence patterns of the structural, harmonic, and VPT2-calculated anharmonic vibrational parameters of ethylene towards the Kohn-Sham complete basis set (KS CBS) limit are demonstrated for the first time. The performance of the VPT2 scheme implemented using density functional theory (DFT-BLYP and DFT-B3LYP) in combination with two Pople basis sets (6-311++G** and 6-311++G(3df,2pd)), the polarization-consistent basis sets pc-n, aug-pc-n, and pcseg-n (n = 0, 1, 2, 3, 4), and the correlation-consistent basis sets cc-pVXZ and aug-cc-pVXZ (X = D, T, Q, 5, 6) was tested.The BLYP-calculated harmonic frequencies were found to be markedly closer than the B3LYP-calculated harmonic frequencies to the experimentally derived values, while the calculated anharmonic frequencies consistently underestimated the observed wavenumbers. The different basis set families gave very similar estimated values for the CBS parameters. The anharmonic frequencies calculated with B3LYP/aug-pc-3 were consistently significantly higher than those obtained with the pc-3 basis set; applying the aug-pcseg-n basis set family alleviated this problem. Utilization of B3LYP/aug-pcseg-n basis sets instead of B3LYP/aug-cc-pVXZ, which is computationally less expensive, is suggested for medium-sized molecules. Harmonic BLYP/pc-2 calculations produced fairly accurate ethylene frequencies. Graphical Abstract In this study, the performance of the VPT2 scheme implemented using density functional theory (DFT-BLYP and DFT-B3LYP) in combination with the polarization-consistent basis sets pc-n, aug-pc-n, and pcseg-n (n = 0, 1, 2, 3, 4), and the correlation-consistent basis sets cc-pVXZ and aug-cc-pVXZ (X = D, T, Q, 5, and 6) was tested. For the first time, we demonstrated regular convergence patterns of the structural, harmonic, and VPT2-calculated anharmonic vibrational parameters of ethylene towards the Kohn-Sham complete basis set (KS CBS) limit.

  18. 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.

  19. 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.

  20. Ensuring proper short-range and asymptotic behavior of the exchange-correlation Kohn-Sham potential by modeling with a statistical average of different orbital model potentials

    Energy Technology Data Exchange (ETDEWEB)

    Gritsenko, O.V.; Schipper, P.R.T.; Baerends, E.J.

    2000-01-20

    The long-range asymptotic behavior of the exchange-correlation Kohn-Sham (KS) potential {nu}{sub xc} and its relation to the exchange-correlation energy E{sub xc} are considered using various approaches. The line integral of {nu}{sub xc}([{rho}];r) yielding the exchange-correlation part {Delta}E{sub xc} of a relative energy {Delta}E of a finite system, shows that a uniform constant shift of {nu}{sub xc} never shows up in any physically meaningful energy difference {Delta}E. {nu}{sub xv} may thus be freely chosen to tend asymptotically to zero or to some nonzero constant. Possible choices of the asymptotics of the potential are discussed with reference to the theory of open systems with a fractional number of electrons. The authors adhere to the conventional choice {nu}{sub xc}({infinity}) = 0 for the asymptotics of the potential leading to {epsilon}{sub N} = {minus}I{sub p} for the energy {epsilon}{sub N} of the highest occupied orbital. A statistical average of orbital dependent model potentials is proposed as a way to model {nu}{sub xc}. An approximate potential {nu}{sub xco}{sup SAOP} with exact {minus}1/r asymptotics is developed using the statistical average of, on the one hand, a model potential {nu}{sub xc{sigma}}{sup Ei} for the highest occupied KS orbital {psi}{sub N{sigma}} and, on the other hand, a model potential {nu}{sub xc}{sup GLB} for other occupied orbitals. It is demonstrated for the well-studied case of the Ne atom, that calculations with the new model potential can, in principle, reproduce perfectly all energy characteristics.

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

    Science.gov (United States)

    Rampino, Sergio; Storchi, Loriano; Belpassi, Leonardo

    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), Au7- and Au20-E (E = Hg, Cn, Pb, Fl, Rn) complexes, where Au7 (planar) and Au20 (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 Au20-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.

  2. A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels.

    Science.gov (United States)

    Kussmann, Jörg; Ochsenfeld, Christian

    2007-11-28

    A density matrix-based time-dependent self-consistent field (D-TDSCF) method for the calculation of dynamic polarizabilities and first hyperpolarizabilities using the Hartree-Fock and Kohn-Sham density functional theory approaches is presented. The D-TDSCF method allows us to reduce the asymptotic scaling behavior of the computational effort from cubic to linear for systems with a nonvanishing band gap. The linear scaling is achieved by combining a density matrix-based reformulation of the TDSCF equations with linear-scaling schemes for the formation of Fock- or Kohn-Sham-type matrices. In our reformulation only potentially linear-scaling matrices enter the formulation and efficient sparse algebra routines can be employed. Furthermore, the corresponding formulas for the first hyperpolarizabilities are given in terms of zeroth- and first-order one-particle reduced density matrices according to Wigner's (2n+1) rule. The scaling behavior of our method is illustrated for first exemplary calculations with systems of up to 1011 atoms and 8899 basis functions.

  3. Orbital localization, charge transfer, and band gaps in semilocal density-functional theory.

    Science.gov (United States)

    Armiento, R; Kümmel, S

    2013-07-19

    We derive an exchange energy functional of generalized gradient form with a corresponding potential that changes discontinuously at integer particle numbers. The functional is semilocal, yet incorporates key features that are connected to the derivative discontinuity of Kohn-Sham density-functional theory. We validate our construction for several paradigm systems and explain how it addresses central well-known deficiencies of antecedent semilocal methods, i.e., the description of charge transfer, properly localized orbitals, and band gaps. We find, e.g., an improved shell structure for atoms, eigenvalues that more closely correspond to ionization energies, and an improved description of band structure where localized states are lowered in energy.

  4. Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

    Science.gov (United States)

    Xu, Xuefei; Zhang, Wenjing; Tang, Mingsheng; Truhlar, Donald G

    2015-05-12

    Coupled-cluster (CC) methods have been extensively used as the high-level approach in quantum electronic structure theory to predict various properties of molecules when experimental results are unavailable. It is often assumed that CC methods, if they include at least up to connected-triple-excitation quasiperturbative corrections to a full treatment of single and double excitations (in particular, CCSD(T)), and a very large basis set, are more accurate than Kohn-Sham (KS) density functional theory (DFT). In the present work, we tested and compared the performance of standard CC and KS methods on bond energy calculations of 20 3d transition metal-containing diatomic molecules against the most reliable experimental data available, as collected in a database called 3dMLBE20. It is found that, although the CCSD(T) and higher levels CC methods have mean unsigned deviations from experiment that are smaller than most exchange-correlation functionals for metal-ligand bond energies of transition metals, the improvement is less than one standard deviation of the mean unsigned deviation. Furthermore, on average, almost half of the 42 exchange-correlation functionals that we tested are closer to experiment than CCSD(T) with the same extended basis set for the same molecule. The results show that, when both relativistic and core-valence correlation effects are considered, even the very high-level (expensive) CC method with single, double, triple, and perturbative quadruple cluster operators, namely, CCSDT(2)Q, averaged over 20 bond energies, gives a mean unsigned deviation (MUD(20) = 4.7 kcal/mol when one correlates only valence, 3p, and 3s electrons of transition metals and only valence electrons of ligands, or 4.6 kcal/mol when one correlates all core electrons except for 1s shells of transition metals, S, and Cl); and that is similar to some good xc functionals (e.g., B97-1 (MUD(20) = 4.5 kcal/mol) and PW6B95 (MUD(20) = 4.9 kcal/mol)) when the same basis set is used. We

  5. General procedure for the calculation of accurate defect excitation energies from DFT-1/2 band structures: The case of the NV- center in diamond

    Science.gov (United States)

    Lucatto, Bruno; Assali, Lucy V. C.; Pela, Ronaldo Rodrigues; Marques, Marcelo; Teles, Lara K.

    2017-08-01

    A major challenge in creating a quantum computer is to find a quantum system that can be used to implement the qubits. For this purpose, deep centers are prominent candidates, and ab initio calculations are one of the most important tools to theoretically study their properties. However, these calculations are highly involved, due to the large supercell needed, and the computational cost can be even larger when one goes beyond the Kohn-Sham scheme to correct the band gap problem and achieve good accuracy. In this work, we present a method that overcomes these problems and provides the optical transition energies as a difference of Kohn-Sham eigenvalues; even more, provides a complete and accurate band structure of the defects in a semiconductor. Despite the original motivations, the presented methodology is a general procedure, which can be used to systematically study the optical transitions between localized levels within the band gap of any system. The method is an extension of the low-cost and parameter-free DFT-1/2 approximate quasiparticle correction, and allows it to be applied in the study of complex defects. As a benchmark, we apply the method to the NV- center in diamond. The agreement with experiments is remarkable, with an accuracy of 0.1 eV. The band structure agrees with the expected qualitative features of this system, and thus provides a good intuitive physical picture by itself.

  6. Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results

    Science.gov (United States)

    Orlando, Roberto; Lacivita, Valentina; Bast, Radovan; Ruud, Kenneth

    2010-06-01

    The computational scheme for the evaluation of the second-order electric susceptibility tensor in periodic systems, recently implemented in the CRYSTAL code within the coupled perturbed Hartree-Fock (HF) scheme, has been extended to local-density, gradient-corrected, and hybrid density functionals (coupled-perturbed Kohn-Sham) and applied to a set of cubic and hexagonal semiconductors. The method is based on the use of local basis sets and analytical calculation of derivatives. The high-frequency dielectric tensor (ɛ∞) and second-harmonic generation susceptibility (d) have been calculated with hybrid functionals (PBE0 and B3LYP) and the HF approximation. Results are compared with the values of ɛ∞ and d obtained from previous plane-wave local density approximation or generalized gradient approximation calculations and from experiment. The agreement is in general good, although comparison with experiment is affected by a certain degree of uncertainty implicit in the experimental techniques.

  7. Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results.

    Science.gov (United States)

    Orlando, Roberto; Lacivita, Valentina; Bast, Radovan; Ruud, Kenneth

    2010-06-28

    The computational scheme for the evaluation of the second-order electric susceptibility tensor in periodic systems, recently implemented in the CRYSTAL code within the coupled perturbed Hartree-Fock (HF) scheme, has been extended to local-density, gradient-corrected, and hybrid density functionals (coupled-perturbed Kohn-Sham) and applied to a set of cubic and hexagonal semiconductors. The method is based on the use of local basis sets and analytical calculation of derivatives. The high-frequency dielectric tensor (epsilon(infinity)) and second-harmonic generation susceptibility (d) have been calculated with hybrid functionals (PBE0 and B3LYP) and the HF approximation. Results are compared with the values of epsilon(infinity) and d obtained from previous plane-wave local density approximation or generalized gradient approximation calculations and from experiment. The agreement is in general good, although comparison with experiment is affected by a certain degree of uncertainty implicit in the experimental techniques.

  8. Away from generalized gradient approximation: orbital-dependent exchange-correlation functionals.

    Science.gov (United States)

    Baerends, E J; Gritsenko, O V

    2005-08-08

    The local-density approximation of density functional theory (DFT) is remarkably accurate, for instance, for geometries and frequencies, and the generalized gradient approximations have also made bond energies quite reliable. Sometimes, however, one meets with failure in individual cases. One of the possible routes towards better functionals would be the incorporation of orbital dependence (which is an implicit density dependency) in the functionals. We discuss this approach both for energies and for response properties. One possibility is the use of the Hartree-Fock-type exchange energy expression as orbital-dependent functional. We will argue that in spite of the increasing popularity of this approach, it does not offer any advantage over Hartree-Fock for energies. We will advocate not to apply the separation of exchange and correlation, which is so ingrained in quantum chemistry, but to model both simultaneously. For response properties the energies and shapes of the virtual orbitals are crucial. We will discuss the benefits that Kohn-Sham potentials can offer which are derived from either an orbital-dependent energy functional, including the exact-exchange functional, or which can be obtained directly as orbital-dependent functional. We highlight the similarity of the Hartree-Fock and Kohn-Sham occupied orbitals and orbital energies, and the essentially different meanings the virtual orbitals and orbital energies have in these two models. We will show that these differences are beneficial for DFT in the case of localized excitations (in a small molecule or in a fragment), but are detrimental for charge-transfer excitations. Again, orbital dependency, in this case in the exchange-correlation kernel, offers a solution.

  9. General degeneracy in density functional perturbation theory

    Science.gov (United States)

    Palenik, Mark C.; Dunlap, Brett I.

    2017-07-01

    Degenerate perturbation theory from quantum mechanics is inadequate in density functional theory (DFT) because of nonlinearity in the Kohn-Sham potential. Herein, we develop the fully general perturbation theory for open-shell, degenerate systems in Kohn-Sham DFT, without assuming the presence of symmetry or equal occupation of degenerate orbitals. To demonstrate the resulting methodology, we apply it to the iron atom in the central field approximation, perturbed by an electric quadrupole. This system was chosen because it displays both symmetry required degeneracy, between the five 3 d orbitals, as well as accidental degeneracy, between the 3 d and 4 s orbitals. The quadrupole potential couples the degenerate 3 d and 4 s states, serving as an example of the most general perturbation.

  10. Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. I. Transformed reference via an intermediate configuration Kohn-Sham density-functional theory and applications to d1 and d2 systems with octahedral and tetrahedral symmetries.

    Science.gov (United States)

    Seth, Michael; Ziegler, Tom

    2005-10-08

    A method for calculating the UV-vis spectra of molecules with spatially degenerate ground states using time-dependent density-functional theory (TDDFT) is proposed. The new transformed reference via an intermediate configuration Kohn-Sham TDDFT (TRICKS-TDDFT) method avoids the difficulties caused by the multireference nature of spatially degenerate states by rather than utilizing the ground state instead taking a nondegenerate excited state with desirable properties as the reference for the TDDFT calculation. The scope and practical application of the method are discussed. Like all open-shell TDDFT calculations this method at times suffers from the inability to produce transitions to states that are eigenfunctions of the total spin operator. A technique for alleviating this difficulty to some extent is proposed. The applicability and accuracy of the TRICKS-TDDFT method is demonstrated through example calculations of several d(1) and d(2) transition metal complexes with tetrahedral and octahedral symmetries. For the most part, the results of these calculations are similar in quality to to those obtained from standard TDDFT calculations.

  11. General degeneracy in density functional perturbation theory

    CERN Document Server

    Palenik, Mark C

    2016-01-01

    Degenerate perturbation theory from quantum mechanics is inadequate in density functional theory (DFT) because of nonlinearity in the Kohn-Sham potential. We develop the fully general degenerate perturbation theory for DFT without assuming that the degeneracy is required by symmetry. The resulting methodology is applied to the iron atom ground state in order to demonstrate the effects of degeneracy that appears both due to symmetry requirements and accidentally, between different representations of the symmetry group.

  12. 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…

  13. Computational method for general multicenter electronic structure calculations.

    Science.gov (United States)

    Batcho, P F

    2000-06-01

    Here a three-dimensional fully numerical (i.e., chemical basis-set free) method [P. F. Batcho, Phys. Rev. A 57, 6 (1998)], is formulated and applied to the calculation of the electronic structure of general multicenter Hamiltonian systems. The numerical method is presented and applied to the solution of Schrödinger-type operators, where a given number of nuclei point singularities is present in the potential field. The numerical method combines the rapid "exponential" convergence rates of modern spectral methods with the multiresolution flexibility of finite element methods, and can be viewed as an extension of the spectral element method. The approximation of cusps in the wave function and the formulation of multicenter nuclei singularities are efficiently dealt with by the combination of a coordinate transformation and a piecewise variational spectral approximation. The complete system can be efficiently inverted by established iterative methods for elliptical partial differential equations; an application of the method is presented for atomic, diatomic, and triatomic systems, and comparisons are made to the literature when possible. In particular, local density approximations are studied within the context of Kohn-Sham density functional theory, and are presented for selected subsets of atomic and diatomic molecules as well as the ozone molecule.

  14. Local density approximations from finite systems

    CERN Document Server

    Entwistle, Mike; Wetherell, Jack; Longstaff, Bradley; Ramsden, James; Godby, Rex

    2016-01-01

    The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We introduce an alternative set of LDAs constructed from slab-like systems of one, two and three electrons that resemble the HEG within a finite region, and illustrate the concept in one dimension. Comparing with the exact densities and Kohn-Sham potentials for various test systems, we find that the LDAs give a good account of the self-interaction correction, but are less reliable when correlation is stronger or currents flow.

  15. Electron localization functions and local measures of the covariance

    Indian Academy of Sciences (India)

    Paul W Ayers

    2005-09-01

    The electron localization measure proposed by Becke and Edgecombe is shown to be related to the covariance of the electron pair distribution. Just as with the electron localization function, the local covariance does not seem to be, in and of itself, a useful quantity for elucidating shell structure. A function of the local covariance, however, is useful for this purpose. A different function, based on the hyperbolic tangent, is proposed to elucidate the shell structure encapsulated by the local covariance; this function also seems to work better for the electron localization measure of Becke and Edgecombe. In addition, we propose a different measure for the electron localization that incorporates both the electron localization measure of Becke and Edgecombe and the Laplacian of the electron density; preliminary indications are that this measure is especially good at elucidating the shell structure in valence regions. Methods for evaluating electron localization functions directly from the electron density, without recourse to the Kohn-Sham orbitals, are discussed.

  16. Density functional theory based generalized effective fragment potential method

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Kiet A., E-mail: kiet.nguyen@wpafb.af.mil, E-mail: ruth.pachter@wpafb.af.mil [Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States); UES, Inc., Dayton, Ohio 45432 (United States); Pachter, Ruth, E-mail: kiet.nguyen@wpafb.af.mil, E-mail: ruth.pachter@wpafb.af.mil [Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States); Day, Paul N. [Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio 45433 (United States); General Dynamics Information Technology, Inc., Dayton, Ohio 45431 (United States)

    2014-06-28

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

  17. The Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks

    CERN Document Server

    Yao, Kun

    2015-01-01

    We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from electron density. The output of the network is used as a non-local correction to the conventional local and semi-local kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. Numerical noise inherited from the non-linearity of the neural network is identified as the major challenge for the model. Finally we examine the features in the density learned by the neural network to anticipate the prospects of generalizing these models.

  18. The thermodynamics of general and local anesthesia

    CERN Document Server

    Graesboll, Kaare; Heimburg, Thomas

    2014-01-01

    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.

  19. [Local registries in general/family practice].

    Science.gov (United States)

    Cindrić, Jasna

    2007-02-01

    Entering medical records into registries of all sorts has always been a part of everyday work of a general/family physician. There is a distinction between public/population registries on the one hand, and internal, local registries on the other hand. Local registries refer to the catchment population of a particular general/family practice. While keeping population-registries has become a routine with a high level of uniformity in collecting, delivering, recording, analyzing and controlling information, there are no recommendations or standards for keeping local registries, although their importance as well as indisputable necessity have been recognized. They are invaluable for providing an insight into the condition and history of a particular disease in a particular area, planning and taking preventive measures and activities, supervising therapy and medical treatment, as well as for statistical analyses and scientific studies. The most important registry in the field of general practice is the one called "List of health care under the supervision of chosen general/family physicians", which can serve as an index for any other individual record or record of diseases by name kept at a particular general/family practice. Although local registries have "evolved" from notebooks into modern informatic databases, the problem of up-to-dateness cannot be solved until the whole health care system has been connected for competent and authorized persons to be able to record changes of data where and when they take place.

  20. New Kohn-Sham density functional based on microscopic nuclear and neutron matter equations of state

    Science.gov (United States)

    Baldo, M.; Robledo, L. M.; Schuck, P.; Viñas, X.

    2013-06-01

    A new version of the Barcelona-Catania-Paris energy functional is applied to a study of nuclear masses and other properties. The functional is largely based on calculated ab initio nuclear and neutron matter equations of state. Compared to typical Skyrme functionals having 10-12 parameters apart from spin-orbit and pairing terms, the new functional has only 2 or 3 adjusted parameters, fine tuning the nuclear matter binding energy and fixing the surface energy of finite nuclei. An energy rms value of 1.58 MeV is obtained from a fit of these three parameters to the 579 measured masses reported in the Audi and Wapstra [Nucl. Phys. ANUPABL0375-947410.1016/j.nuclphysa.2003.11.003 729, 337 (2003)] compilation. This rms value compares favorably with the one obtained using other successful mean field theories, which range from 1.5 to 3.0 MeV for optimized Skyrme functionals and 0.7 to 3.0 for the Gogny functionals. The other properties that have been calculated and compared to experiment are nuclear radii, the giant monopole resonance, and spontaneous fission lifetimes.

  1. Accurate nuclear masses from a three parameter Kohn-Sham DFT approach (BCPM)

    CERN Document Server

    Baldo, M; Schuck, P; Viñas, X

    2012-01-01

    Given the promising features of the recently proposed Barcelona-Catania-Paris (BCP) functional \\cite{Baldo.08}, it is the purpose of this paper to still improve on it. It is, for instance, shown that the number of open parameters can be reduced from 4-5 to 2-3, i.e. by practically a factor of two. One parameter is tightly fixed by a fine-tuning of the bulk, a second by the surface energy. The third is the strength of the spin-orbit potential on which the final result does not depend within the scatter of the values used in Skyrme and Gogny like functionals. An energy rms value of 1.58 MeV is obtained from a fit of these three parameters to the 579 measured masses reported in the Audi and Waspra 2003 compilation. This rms value compares favorably with the one obtained using other successful mean field theories. Charge radii are also well reproduced when compared with experiment. The energies of some excited states, mostly the isoscalar giant monopole resonances, are studied within this model as well.

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

    Science.gov (United States)

    2012-07-03

    equation (25)). The constants c1 and c2 which correspond to the scaling and shifting are determined such that the unwanted eigen-spectrum is mapped into...U. Gross, A. Rubio, Octopus : A tool for the application of time- dependent density functional theory, Phys. Status Solidi B 243 (2006) 24652488. [12

  3. 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

  4. 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...

  5. Generalized Gray Codes for Local Rank Modulation

    CERN Document Server

    Gad, Eyal En; Schwartz, Moshe; Bruck, Jehoshua

    2011-01-01

    We consider the local rank-modulation scheme in which a sliding window going over a sequence of real-valued variables induces a sequence of permutations. Local rank-modulation is a generalization of the rank-modulation scheme, which has been recently suggested as a way of storing information in flash memory. We study Gray codes for the local rank-modulation scheme in order to simulate conventional multi-level flash cells while retaining the benefits of rank modulation. Unlike the limited scope of previous works, we consider code constructions for the entire range of parameters including the code length, sliding window size, and overlap between adjacent windows. We show our constructed codes have asymptotically-optimal rate. We also provide efficient encoding, decoding, and next-state algorithms.

  6. Generalized nonuniform dichotomies and local stable manifolds

    CERN Document Server

    Bento, António J G

    2010-01-01

    We establish the existence of local stable manifolds for semiflows generated by nonlinear perturbations of nonautonomous ordinary linear differential equations in Banach spaces, assuming the existence of a general type of nonuniform dichotomy for the evolution operator that contains the nonuniform exponential and polynomial dichotomies as a very particular case. The family of dichotomies considered allow situations for which the classical Lyapunov exponents are zero. Additionally, we give new examples of application of our stable manifold theorem and study the behavior of the dynamics under perturbations.

  7. 78 FR 5115 - General Schedule Locality Pay Areas

    Science.gov (United States)

    2013-01-24

    ... RIN 3206-AM51 General Schedule Locality Pay Areas AGENCY: U.S. Office of Personnel Management. ACTION... locality pay areas. Section 5304 of title 5, United States Code, authorizes locality pay for General...;having general applicability and legal effect, most of which are keyed #0;to and codified in the Code...

  8. 76 FR 32859 - General Schedule Locality Pay Areas

    Science.gov (United States)

    2011-06-07

    ... and all of Edwards Air Force Base, CA; (19) Miami-Fort Lauderdale-Pompano Beach, FL--consisting of the... * * *''. OPM Response The locality pay statute bases locality pay on comparisons of General Schedule and non... bases locality pay on comparisons of General Schedule (GS) and non-Federal pay for the same levels of...

  9. 75 FR 34923 - General Schedule Locality Pay Areas

    Science.gov (United States)

    2010-06-21

    ... 3206-AL96 General Schedule Locality Pay Areas AGENCY: U.S. Office of Personnel Management. ACTION...;having general applicability and legal effect, most of which are keyed #0;to and codified in the Code of... issuing final regulations on the locality pay program for General Schedule employees. Originally...

  10. On Vanishing of Generalized Local Cohomology Modules

    Institute of Scientific and Technical Information of China (English)

    K. Divaani-Aazar; R. Sazeedeh; M. Tousi

    2005-01-01

    Let a denote an ideal of a d-dimensional Gorenstein local ring R, and M and N two finitely generated R-modules with pd M <∞. It is shown that Hdαd(M, N) = 0 if and only if dim R/(αR + p) > 0 for all p ∈ AssRM∩ SuppRN.

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

    Science.gov (United States)

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

    2017-06-01

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

  12. On Artinian Generalized Local Cohomology Modules

    Indian Academy of Sciences (India)

    Muhammet Tamer Koşan

    2009-09-01

    Let be a commutative Noetherian ring with non-zero identity and $\\mathfrak{a}$ be a maximal ideal of . An -module is called minimax if there is a finitely generated submodule of such that / is Artinian. Over a Gorenstein local ring of finite Krull dimension, we proved that the Socle of $H^n_a(R)$ is a minimax -module for each ≥ 0.

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

    Science.gov (United States)

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

    2009-10-13

    A multistate density functional theory in the framework of the valence bond model is described. The method is based on a block-localized density functional theory (BLDFT) for the construction of valence-bond-like diabatic electronic states and is suitable for the study of electron transfer reactions and for the representation of reactive potential energy surfaces. The method is equivalent to a valence bond theory with the treatment of the localized configurations by using density functional theory (VBDFT). In VBDFT, the electron densities and energies of the valence bond states are determined by BLDFT. A functional estimate of the off-diagonal matrix elements of the VB Hamiltonian is proposed, making use of the overlap integral between Kohn-Sham determinants and the exchange-correlation functional for the ground state substituted with the transition (exchange) density. In addition, we describe an approximate approach, in which the off-diagonal matrix element is computed by wave function theory using block-localized Kohn-Sham orbitals. The key feature is that the electron density of the adiabatic ground state is not directly computed nor used to obtain the ground-state energy; the energy is determined by diagonalization of the multistate valence bond Hamiltonian. This represents a departure from the standard single-determinant Kohn-Sham density functional theory. The multistate VBDFT method is illustrated by the bond dissociation of H2+ and a set of three nucleophilic substitution reactions in the DBH24 database. In the dissociation of H2+, the VBDFT method yields the correct asymptotic behavior as the two protons stretch to infinity, whereas approximate functionals fail badly. For the S(N)2 nucleophilic substitution reactions, the hybrid functional B3LYP severely underestimates the barrier heights, while the approximate two-state VBDFT method overcomes the self-interaction error, and overestimates the barrier heights. Inclusion of the ionic state in a three

  14. 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.

  15. A generalized gradient approximation for exchange derived from the model potential of van Leeuwen and Baerends

    Science.gov (United States)

    Gaiduk, Alex P.; Staroverov, Viktor N.

    2012-02-01

    The common way to obtain energies from Kohn-Sham exchange potentials is by using the Levy-Perdew virial relation. For potentials that are not functional derivatives (i.e., nearly all model exchange potentials in existence), this approach leads to energy expressions that lack translational and rotational invariance. We propose a method for constructing potential-based energy functionals that are free from these artifacts. It relies on the same line-integration technique that gives rise to the Levy-Perdew relation, but uses density scaling instead of coordinate scaling. The method is applicable to any exchange or correlation potential that depends on the density explicitly, and correctly recovers the parent energy functional from a functional derivative. To illustrate our approach we develop a properly invariant generalized gradient approximation for exchange starting from the model potential of van Leeuwen and Baerends.

  16. General and Optimal Scheme for Local Conversion of Pure States

    Institute of Scientific and Technical Information of China (English)

    JIN Rui-Bo; CHEN Li-Bing; WANG Fa-Qiang; LU Yi-Qun

    2008-01-01

    We present general and optimal schemes for local conversion of pure states, via one specific example. First, we give the general solution of the doubly stochastic matrix. Then, we find the general and optimal positive-operator-valued measure (POVM) to realize the local conversion of pure states. Lastly, the physical realization of the POVM is discussed. We show that our scheme has a more general and better effect than other schemes.

  17. Chinese Local Government Delegation Attends 2005 National General Assembly Of Australian Local Government

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    <正>Invited by the Australian Local Government Association (ALGA), a 11-member delegation of the Chinese local government, sent by the CPAFFC, attended the 2005 National General Assembly of Australian Local Government from November 6 to 9 in Canberra. The National General Assembly The ALGA convenes a national general assembly annually to discuss issues concerning the local government. The theme of this General Assembly was Good to Great: Pursuing Progress Through Partnership, that is, asking the federal government to give the local government more financial support, equitable treatment and formal recognition. Local government representatives and well-known experts and scholars of Australia, and

  18. Generalized constrained multiobjective games in locally FC-uniform spaces

    Institute of Scientific and Technical Information of China (English)

    DING Xie-ping; LEE Chin-san; YAO Jen-chih

    2008-01-01

    A new class of generalized constrained multiobjective games is introduced and studied in locally FC-uniform spaces without convexity structure where the number of players may be finite or infinite and all payoff functions get their values in an infinite-dimensional space.By using a Himmelberg type fixed point theorem in locally FC-uniform spaces due to author,some existence theorems of weak Pareto equilibria for the generalized constrained multiobjective games are established in locally FC-uniform spaces.These theorems improve,unify and generalize the corresponding results in recent literatares.

  19. 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: us...

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

    CERN Document Server

    Senjean, Bruno; Jensen, Hans Jørgen Aa; Fromager, Emmanuel

    2015-01-01

    The computation of excitation energies in range-separated ensemble density-functional theory (DFT) is discussed. The latter approach is appealing as it enables the rigorous formulation of a multi-determinant state-averaged DFT method. In the exact theory, the short-range density functional, that complements the long-range wavefunction-based ensemble energy contribution, should vary with the ensemble weights even when the density is held fixed. This weight dependence ensures that the range-separated ensemble energy varies linearly with the ensemble weights. When the (weight-independent) ground-state short-range exchange-correlation functional is used in this context, curvature appears thus leading to an approximate weight-dependent excitation energy. In order to obtain unambiguous approximate excitation energies, we simply propose to interpolate linearly the ensemble energy between equiensembles. It is shown that such a linear interpolation method (LIM) effectively introduces weight dependence effects. LIM has...

  1. GPU Acceleration of the Locally Selfconsistent Multiple Scattering Code for First Principles Calculation of the Ground State and Statistical Physics of Materials

    Energy Technology Data Exchange (ETDEWEB)

    Eisenbach, Markus [ORNL; Larkin, Jeff [NVIDIA, Santa Clara, CA; Lutjens, Justin [NVIDIA, Santa Clara, CA; Rennich, Steven [NVIDIA, Santa Clara, CA; Rogers, James H [ORNL

    2016-01-01

    The Locally Self-consistent Multiple Scattering (LSMS) code solves the first principles Density Functional theory Kohn-Sham equation for a wide range of materials with a special focus on metals, alloys and metallic nano-structures. It has traditionally exhibited near perfect scalability on massively parallel high performance computer architectures. We present our efforts to exploit GPUs to accelerate the LSMS code to enable first principles calculations of O(100,000) atoms and statistical physics sampling of finite temperature properties. Using the Cray XK7 system Titan at the Oak Ridge Leadership Computing Facility we achieve a sustained performance of 14.5PFlop/s and a speedup of 8.6 compared to the CPU only code.

  2. Local Conjecturing Process in the Solving of Pattern Generalization Problem

    Science.gov (United States)

    Sutarto; Nusantara, Toto; Subanji; Sisworo

    2016-01-01

    This aim of this study is to describe the process of local conjecturing in generalizing patterns based on Action, Process, Object, Schema (APOS) theory. The subjects were 16 grade 8 students from a junior high school. Data collection used Pattern Generalization Problem (PGP) and interviews. In the first stage, students completed PGP; in the second…

  3. Quasi-local approach to general universal horizons

    CERN Document Server

    Maciel, Alan

    2015-01-01

    Theories of gravity with a preferred foliation usually display arbitrarily fast signal propagation, changing the black hole definition. A new inescapable barrier, the universal horizon, has been defined and many static and spherically symmetric examples have been studied in the literature. Here, we translate the usual definition of universal horizon in terms of an optical scalar built with the preferred flow defined by the preferred spacetime foliation. The new expression have the advantage of being of quasi-local nature and not depend on specific spacetime symmetries to be well defined. Therefore, we propose it as a definition for general quasi-local universal horizons. We also to give a general (peeling) surface gravity definition for general spacetimes. Using the new formalism we show that there are no universal analog of cosmological horizons for FLRW models, for any scale factor function and we also state that quasi-local universal horizons are restricted to trapped regions of the spacetime. We analyze t...

  4. Generalized conservation laws in non-local field theories

    Science.gov (United States)

    Kegeles, Alexander; Oriti, Daniele

    2016-04-01

    We propose a geometrical treatment of symmetries in non-local field theories, where the non-locality is due to a lack of identification of field arguments in the action. We show that the existence of a symmetry of the action leads to a generalized conservation law, in which the usual conserved current acquires an additional non-local correction term, obtaining a generalization of the standard Noether theorem. We illustrate the general formalism by discussing the specific physical example of complex scalar field theory of the type describing the hydrodynamic approximation of Bose-Einstein condensates. We expect our analysis and results to be of particular interest for the group field theory formulation of quantum gravity.

  5. Generalized Local Induction Equation, Elliptic Asymptotics, and Simulating Superfluid Turbulence

    CERN Document Server

    Strong, Scott A

    2011-01-01

    We prove the generalized induction equation and the generalized local induction equation (GLIE), which replaces the commonly used local induction approximation (LIA) to simulate the dynamics of vortex lines and thus superfluid turbulence. We show that the LIA is, without in fact any approximation at all, a general feature of the velocity field induced by any length of a curved vortex filament. Specifically, the LIA states that the velocity field induced by a curved vortex filament is asymmetric in the binormal direction. Up to a potential term, the induced incompressible field is given by the Biot-Savart integral, where we recall that there is a direct analogy between hydrodynamics and magnetostatics. Series approximations to the Biot-Savart integrand indicate a logarithmic divergence of the local field in the binormal direction. While this is qualitatively correct, LIA lacks metrics quantifying its small parameters. Regardless, LIA is used in vortex filament methods simulating the self-induced motion of quan...

  6. Fundamental Limits of Wideband Localization - Part I: A General Framework

    CERN Document Server

    Shen, Yuan

    2010-01-01

    The availability of positional information is of great importance in many commercial, public safety, and military applications. The coming years will see the emergence of location-aware networks with sub-meter accuracy, relying on accurate range measurements provided by wide bandwidth transmissions. In this two-part paper, we determine the fundamental limits of localization accuracy of wideband wireless networks in harsh multipath environments. We first develop a general framework to characterize the localization accuracy of a given node here and then extend our analysis to cooperative location-aware networks in Part II. In this paper, we characterize localization accuracy in terms of a performance measure called the squared position error bound (SPEB), and introduce the notion of equivalent Fisher information to derive the SPEB in a succinct expression. This methodology provides insights into the essence of the localization problem by unifying localization information from individual anchors and information ...

  7. Excited states of large open-shell molecules: an efficient, general, and spin-adapted approach based on a restricted open-shell ground state wave function.

    Science.gov (United States)

    Roemelt, Michael; Neese, Frank

    2013-04-11

    A spin-adapted configuration interaction with singles method that is based on a restricted open-shell reference function (ROCIS) with general total spin S is presented. All excited configuration state functions (CSFs) are generated with the aid of a spin-free second quantization formalism that only leads to CSFs within the first order interacting space. By virtue of the CSF construction, the formalism involves higher than singly excited determinants but not higher than singly excited configurations. Matrix elements between CSFs are evaluated on the basis of commutator relationships using a symbolic algebra program. The final equations were, however, hand-coded in order to maximize performance. The method can be applied to fairly large systems with more than 100 atoms in reasonable wall-clock times and also parallelizes well. Test calculations demonstrate that the approach is far superior to UHF-based configuration interaction with single excitations but necessarily falls somewhat short of quantitative accuracy due to the lack of dynamic correlation contributions. In order to implicitly account for dynamic correlation in a crude way, the program optionally allows for the use of Kohn-Sham orbitals in combination with a modest downscaling of two-electron integrals (DFT/ROCIS). All two-electron integrals of Kohn-Sham orbitals that appear in the Hamiltonian matrix are reduced by a total of three scaling parameters that are suitable for a wide range of molecules. Test calculations on open-shell organic radicals as well as transition metal complexes demonstrate the wide applicability of the method and its ability to calculate the electronic spectra of large molecular systems.

  8. 77 FR 70381 - General Schedule Locality Pay Areas

    Science.gov (United States)

    2012-11-26

    ..., Deputy Associate Director for Pay and Leave, Office of Personnel Management, Room 7H31, 1900 E Street NW...; ] OFFICE OF PERSONNEL MANAGEMENT 5 CFR Part 531 RIN 3206-AM51 General Schedule Locality Pay Areas AGENCY: U.S. Office of Personnel Management. ACTION: Proposed rule with request for comments. SUMMARY:...

  9. Generalized Sampling Series Approximation of Random Signals from Local Averages

    Institute of Scientific and Technical Information of China (English)

    SONG Zhanjie; HE Gaiyun; YE Peixin; YANG Deyun

    2007-01-01

    Signals are often of random character since they cannot bear any information if they are predictable for any time t, they are usually modelled as stationary random processes. On the other hand, because of the inertia of the measurement apparatus, measured sampled values obtained in practice may not be the precise value of the signal X(t) at time tk( k∈ Z), but only local averages of X(t) near tk. In this paper, it is presented that a wide (or weak ) sense stationary stochastic process can be approximated by generalized sampling series with local average samples.

  10. Nonconforming local projection stabilization for generalized Oseen equations

    Institute of Scientific and Technical Information of China (English)

    Yan-hong BAI; Min-fu FENG; Chuan-long WANG

    2010-01-01

    A new method of nonconforming local projection stabilization for the generalized Oseen equations is proposed by a nonconforming inf-sup stable element pair for approximating the velocity and the pressure.The method has several attractive features.It adds a local projection term only on the sub-scale(H ≥ h).The stabilized term is simple compared with the residual-free bubble element method.The method can handle the influence of strong convection.The numerical results agree with the theoretical expectations very well.

  11. Iris Localization Algorithm Based on Improved Generalized Symmetry Transform

    Institute of Scientific and Technical Information of China (English)

    左坤隆; 刘文耀; 朱昊; 王晓东

    2004-01-01

    Accuracy and fastness of iris localization are very important in automatic iris recognition. A new fast iris localization algorithm based on improved generalized symmetry transform (GST) was proposed by utilizing iris symmetry. GST was improved in three aspects:1) A new distance weight function is defined. The new weight function, which is effective in iris localization, utilized the characteristic of irises that the iris is a circular object and it has one inner boundary and one outer boundary. 2) Each calculation of the symmetry measurement of a pair of symmetry points was performed by taking one point of a pair as the starting point of the transformation. This is the most important reason for fast iris localization,due to which, repetitious computation was largely excluded. 3) A new phase weight function was proposed to adjust GST to locate circle target much better because the inner part of iris is darker than the outer part. The edge map of iris image was acquired and GST was only implemented on the edge point, which decreased computation without loss of accuracy. The modification of distance weight function and phase weight function leads to the accuracy of localization, and other ideas speed up the localization. Experiments show that the average speed of new algorithm is about 7.0-8.5 times as high as traditional ones including integro-differential operator and Hough transform method.

  12. 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.

  13. Density Functional Theory with Spatial-Symmetry Breaking and Configuration Mixing

    CERN Document Server

    Lesinski, Thomas

    2013-01-01

    This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object. The latter can in turn be factorized as the product of the square of a collective wave function and a normalized collective-coordinate-dependent density. Energy minimization translates into a set of coupled equations, i.e. a local Schr\\"odinger equation for the collective wave function and a set of Kohn-Sham equations for optimizing the normalized density at each point in the collective space. These equations reformulate the many-body problem exactly provided one is able to determine density- and collective-wave-function-dependent terms of the collective mass and potential which play a similar role to the exchange-correlation term in electronic Kohn-Sham density functional theory.

  14. Teleparallel equivalent of general relativity and local Lorentz transformation: Revisited

    CERN Document Server

    Nashed, Gamal G L

    2016-01-01

    It is well known that the field equations of teleparallel theory which is equivalent to general relativity (TEGR) completely agree with the field equation of general relativity (GR). However, TEGR has six extra degrees of freedom which spoil the true physics. These extra degrees are related to the local Lorentz transformation. In this study, we give three different tetrads of flat horizon space-time that depend only on the radial coordinate. One of these tetrads contains an arbitrary function which comes from local Lorentz transformation. We show by explicate calculations that this arbitrary function spoils the calculations of the conserved charges. We formulate {\\it a skew-symmetric tensor} whose vanishing value put a constraint on the arbitrary function. This constraint makes the conserved charges are free from the arbitrary function.

  15. Reconciling Local Realism with Quantum Mechanics: The Generalized BCHSH Inequalities

    CERN Document Server

    Garola, C; Garola, Claudio; Sozzo, Sandro

    2007-01-01

    Most physicists uphold that the tests of the Bell-Clauser, Horne, Shimony and Holt (BCHSH) inequalities confirm quantum mechanics (QM) and refute local realism. Some scholars, however, criticize this conviction, yet maintaining that QM conflicts with local realism. At variance with both viewpoints one of the authors has recently worked out an extended semantic realism (ESR) model which shows that, if quantum probabilities are interpreted as conditional rather than absolute probabilities, a picture of the microworld can be constructed that is simultaneously consistent with local realism and QM. We show here that the BCHSH inequalities must be replaced, within the ESR model, by more general inequalities. These depend on parameters (detection probabilities) which may be such that the inequalities are never violated by quantum expectation values. The condition that no violation occurs implies the existence of upper bounds on detection probabilities, which makes the ESR model falsifiable. These results admit an in...

  16. The Generalized Thin-Sandwich Problem and its Local Solvability

    CERN Document Server

    Giulini, D

    1999-01-01

    We consider Einstein Gravity coupled to dynamical matter consisting of a gauge field with any compact gauge group and minimally coupled scalar fields. We investigate the conditions under which a free specification of a spatial field configuration for the total system and its derivative with respect to coordinate-time determines a solution to the field equations (generalized thin-sandwich problem). Sufficient conditions for local solvability (in the space of fields) are established.

  17. 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.

  18. SIESTA-PEXSI: Massively parallel method for efficient and accurate \\textit{ab initio} materials simulation without matrix diagonalization

    CERN Document Server

    Lin, Lin; Huhs, Georg; Yang, Chao

    2014-01-01

    We describe a scheme for efficient large-scale electronic-structure calculations based on the combination of the pole expansion and selected inversion (PEXSI) technique with the SIESTA method, which uses numerical atomic orbitals within the Kohn-Sham density functional theory (KSDFT) framework. The PEXSI technique can efficiently utilize the sparsity pattern of the Hamiltonian and overlap matrices generated in SIESTA, and for large systems has a much lower computational complexity than that associated with the matrix diagonalization procedure. The PEXSI technique can be used to evaluate the electron density, free energy, atomic forces, density of states and local density of states without computing any eigenvalue or eigenvector of the Kohn-Sham Hamiltonian. It can achieve accuracy fully comparable to that obtained from a matrix diagonalization procedure for general systems, including metallic systems at low temperature. The PEXSI method is also highly scalable. With the recently developed massively parallel P...

  19. Pressure Correction in Density Functional Theory Calculations

    CERN Document Server

    Lee, S H

    2008-01-01

    First-principles calculations based on density functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however, is implemented based on various approximations, and this is believed to be the main reason for discrepancies between experiments and theoretical predictions. In this work, by using periclase MgO as a prototype system we examine the discrepancies in pressure and Kohn-Sham energy that are due to the choice of the exchange-correlation functional. For instance, we choose local density approximation and generalized gradient approximation. We perform extensive first-principles calculations at various temperatures and volumes and find that the exchange-correlation-based discrepancies in Kohn-Sham energy and pressure should be independent of temperature. This implies that the physical quantities, such as the equation of states, heat capacity, and the Gr\\"{u}neisen parameter, estimat...

  20. Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks.

    Science.gov (United States)

    Yao, Kun; Parkhill, John

    2016-03-01

    We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from an input electron density. The output of the network is used as a nonlocal correction to conventional local and semilocal kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. The density which minimizes the total energy given by the functional is examined in detail. We identify several avenues to improve on this exploratory work, by reducing numerical noise and changing the structure of our functional. Finally we examine the features in the density learned by the neural network to anticipate the prospects of generalizing these models.

  1. Stochastic Optimally-Tuned Ranged-Separated Hybrid Density Functional Theory

    CERN Document Server

    Neuhauser, Daniel; Cytter, Yael; Baer, Roi

    2015-01-01

    We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of introducing a controllable statistical error. Our method is based on stochastic representations of the Coulomb convolution integral and of the generalized Kohn-Sham density matrix. The computational cost of the approach is similar to that of usual Kohn-Sham density functional theory, yet it provides much more accurate description of the quasiparticle energies for the frontier orbitals. This is illustrated for a series of silicon nanocrystals up to sizes exceeding 3000 electrons. Comparison with the stochastic GW many-body perturbation technique indicates excellent agreement for the fundamental band gap energies, good agreement for the band-edge quasiparticle excitations, and very low statistical errors in the total energy for large systems. The present approach has a major advan...

  2. Local Search Algorithms for the Generalized Traveling Salesman Problem

    CERN Document Server

    Karapetyan, Daniel

    2010-01-01

    The Generalized Traveling Salesman Problem (GTSP) is a well-known combinatorial optimization problem with a host of applications. It is an extension of the Traveling Salesman Problem (TSP) where the set of cities is divided into so-called clusters, and the salesman have to visit each cluster exactly once. While GTSP is a very important combinatorial optimization problem and is well-studied in many aspects, researches still did not pay enough attention to GTSP specific local search and mostly use simple TSP heuristics with basic adaptations for GTSP\\@. This paper aims at thorough and deep investigation of the neighborhoods specific for GTSP and algorithms that can explore these neighborhoods quickly. We formalize the procedure of adaptation of a TSP neighborhood for GTSP and propose efficient algorithms to explore the obtained neighborhoods. We also generalize all other existing and some new GTSP neighborhoods. Apart from these theoretical results, we also provide the results of a thorough experimental analysi...

  3. General business model patterns for Local Energy Management concepts

    Directory of Open Access Journals (Sweden)

    Emanuele eFacchinetti

    2016-03-01

    Full Text Available The transition towards 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.

  4. 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]).

  5. Momentum in general relativity: local versus quasilocal conservation laws

    Science.gov (United States)

    Epp, Richard J.; McGrath, Paul L.; Mann, Robert B.

    2013-10-01

    We construct a general relativistic conservation law for linear and angular momentum for matter and gravitational fields in a finite volume of space that does not rely on any spacetime symmetries. This work builds on our previous construction of a general relativistic energy conservation law with the same features (McGrath et al 2012 Class. Quantum Grav. 29 215012). Our approach uses the Brown and York (1993 Phys. Rev. D 47 1407-19) quasilocal stress-energy-momentum tensor for matter and gravitational fields, plus the concept of a rigid quasilocal frame (RQF) introduced in (Epp et al 2009 Class. Quantum Grav. 26 035015; 2012 Classical and Quantum Gravity: Theory, Analysis, and Applications (Nova Science)). The RQF approach allows us to construct, in a generic spacetime, frames of reference whose boundaries are rigid (their shape and size do not change with time), and that have precisely the same six arbitrary time-dependent degrees of freedom as the accelerating and tumbling rigid frames we are familiar with in Newtonian mechanics. These RQFs, in turn, give rise to a completely general conservation law for the six components of momentum (three linear and three angular) of a finite system of matter and gravitational fields. We compare in detail this quasilocal RQF approach to constructing conservation laws with the usual local one based on spacetime symmetries, and discuss the shortcomings of the latter. These RQF conservation laws lead to a deeper understanding of physics in the form of simple, exact, operational definitions of gravitational energy and momentum fluxes, which in turn reveal, for the first time, the exact, detailed mechanisms of gravitational energy and momentum transfer taking place in a wide variety of physical phenomena, including a simple falling apple. As a concrete example, we derive a general relativistic version of Archimedes’ law that we apply to understand electrostatic weight and buoyant force in the context of a Reissner

  6. Modeling local item dependence with the hierarchical generalized linear model.

    Science.gov (United States)

    Jiao, Hong; Wang, Shudong; Kamata, Akihito

    2005-01-01

    Local item dependence (LID) can emerge when the test items are nested within common stimuli or item groups. This study proposes a three-level hierarchical generalized linear model (HGLM) to model LID when LID is due to such contextual effects. The proposed three-level HGLM was examined by analyzing simulated data sets and was compared with the Rasch-equivalent two-level HGLM that ignores such a nested structure of test items. The results demonstrated that the proposed model could capture LID and estimate its magnitude. Also, the two-level HGLM resulted in larger mean absolute differences between the true and the estimated item difficulties than those from the proposed three-level HGLM. Furthermore, it was demonstrated that the proposed three-level HGLM estimated the ability distribution variance unaffected by the LID magnitude, while the two-level HGLM with no LID consideration increasingly underestimated the ability variance as the LID magnitude increased.

  7. 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.

  8. [State of local immunity in patients with chronic generalized parodontitis].

    Science.gov (United States)

    Schmidt, D V; Schmagel; Mozgovaia, L A; Beliaeva, O V

    2008-01-01

    The aim of this work was the determination of the state of local immunity in periodontal complex in patients with chronic generalized periodontitis (CGP). 96 individuals were examined (mean age 43.6+/-1.2 years). All the patients were divided into 2 groups: basic group with CGP patients (76 persons) and comparative group - individuals with intact periodontium (20 persons). To evaluate local immunity in dentogingival fluids the determination of concentrations of IgG, IgM, and IgA immunoglobulins has been used, as well as TNF-alpha, IL-1, IL-6, IL-8, INF-gamma, IL-1ra, IL-10, and IL-4 cytokines, and also factors controlling the state of bone tissue, namely, osteoprotegerine (OPG), and RANK-ligand. In gingival fluid of CGP patients the increase in both pro-, and anti-inflammatory mediators with indication to Th2-deviation (decrease of INF-gamma level and elevation of IL-4 level) was observed. CGP patients exhibited in their periodontal complex marked increase of IgG, IgM, and IgA concentrations that apparently evidenced to the consequence of local polyclonal activation of B-lymphocytes. Gingival fluid of CGP patients showed the elevation of RANKL, TNF-alpha, and IL-1 levels, and the decrease in OPG concentration that could be the reason for osteoclast activation and subsequent destruction of bone tissue. In case of CGP in the zone of periodontium developed inflammation that is characterized by elevated level of IL-8 and predominance of neutrophil number over the quantity of other types of leukocytes.

  9. Cosmological evolution of generalized non-local gravity

    CERN Document Server

    Zhang, Xue; Li, Song; Liu, Yu-Chen; Chen, Bo-Hai; Chai, Yun-Tian; Shu, Shuang

    2015-01-01

    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 $m^{2n-2} R\\Box^{-n}R$ 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 discuss the spherically symmetric static solutions in Newtonian gauge. It is worth stressing that the results given by us can include ones in refs. [24, 29, 31] as the special case of $n=2$.

  10. 41 CFR 105-50.001-3 - Unit of general local government.

    Science.gov (United States)

    2010-07-01

    ... TECHNICAL SERVICES TO STATE AND LOCAL UNITS OF GOVERNMENT § 105-50.001-3 Unit of general local government. Unit of general local government means any city, county, town, parish, village, or other general... 41 Public Contracts and Property Management 3 2010-07-01 2010-07-01 false Unit of general...

  11. One- and many-electron self-interaction error in local and global hybrid functionals

    Science.gov (United States)

    Schmidt, Tobias; Kümmel, Stephan

    2016-04-01

    Electronic self-interaction poses a fundamental challenge in density-functional theory. It greatly limits, e.g., the physical interpretation of eigenvalues as electron removal energies. We here investigate whether local hybrid functionals that are designed to be free from one-electron self-interaction lead to occupied Kohn-Sham eigenvalues and orbitals that approximate photoemission observables well. We compare the local hybrid results to the ones from global hybrid functionals that only partially counteract the self-interaction, and to the results that are obtained with a Perdew-Zunger-type self-interaction correction. Furthermore, we check whether being nominally free from one-electron self-interaction translates into a reduced many-electron self-interaction error. Our findings show that this is not the case for the local hybrid functionals that we studied: In practice they are similar to global hybrids in many respects, despite being formally superior. This finding indicates that there is a conceptual difference between the Perdew-Zunger way and the local hybrid way of translating the one-electron condition to a many-electron system. We also point out and solve some difficulties that occur when using local hybrid functionals in combination with pseudopotentials.

  12. 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]).

  13. 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.

  14. 43 CFR 44.56 - How does a unit of general local government file a protest?

    Science.gov (United States)

    2010-10-01

    ... FINANCIAL ASSISTANCE, LOCAL GOVERNMENTS State and Local Governments' Responsibilities After the Department Distributes Payments § 44.56 How does a unit of general local government file a protest? The protesting local... 43 Public Lands: Interior 1 2010-10-01 2010-10-01 false How does a unit of general...

  15. Local Repeatedly-Used Deep Frying Oils Are Generally Safe

    Directory of Open Access Journals (Sweden)

    Tony Ng Kock Wai

    2007-12-01

    Full Text Available A review of the literature indicates that food scientistsand health authorities in several countries, especiallymember countries of the European Union, are still veryconcerned about the potential health hazards ofoxidized products and lipid polymers formed inrepeatedly-used deep frying oils. During the fryingprocess at temperatures of 170° – 200°C, steam formedfrom moisture in the food being fried help volatileproducts rise to the surface of the frying medium andinto the kitchen atmosphere, imparting a mixture offried-flavours and off-flavours. The non-volatilecompounds formed, however, gradually build up in theoil as it is being repeatedly-used for food fryingoperations. These non-volatiles, primarily “polarcompounds” (PC and to a lesser extent lipid polymers,get absorbed into fried foods and eventually end up inour body system. Available local data suggests thatdeep-frying oil samples obtained from food hawkers andthose produced under simulated deep-frying conditionsin the laboratory, are generally safe as they contain PCwithin safe limits and rarely exceed the upper limit(UL of 25%. This contrasts with the situation in someEuropean countries where a very high proportion offrying oil samples collected from fast-food restaurantswere reported to contain PC exceeding this UL.Appropriately, promotion of Hazard Analysis andCritical Control Points (HACCP certification andgazetting of food regulations to limit the PC content infrying oils have been introduced in these countries toprotect the health of consumers. Meanwhile, simplegadgets/test kits are available commercially to monitorthe quality of the frying oil. This would greatly assistkitchen supervisors at restaurants and franchised friedfood outlets to know when best to change a batch offrying oil before the ULs of frying oil quality arebreached.

  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. 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.

  18. 24 CFR 291.505 - Definition of “unit of general local government.”

    Science.gov (United States)

    2010-04-01

    ... 24 Housing and Urban Development 2 2010-04-01 2010-04-01 false Definition of âunit of general local government.â 291.505 Section 291.505 Housing and Urban Development Regulations Relating to Housing... local government.” For purposes of this subpart, the term unit of general local government means...

  19. General Issues Concerning Needs Analysis in Local Public Institutions

    Directory of Open Access Journals (Sweden)

    Veronica JUNJAN

    2005-10-01

    Full Text Available Needs assessment in local public institutions was not very present so far in a systematic manner in Romanian specialized literature on administrative reform. Current study uses interviews with candidates for a public administration master program to investigate civil servants motivation of pursuing graduatelevel studies and their perception on current needs of the work in local public institutions. Motivation for pursuing graduate studies is located mainly on the need to update and diversify their professional knowledge, and not as much on promotion-related reasons. The perceived needs are related to management of public institutions, structure of information system, legislation and European integration, human resource management and public relations.

  20. General theory of many body localized systems coupled to baths

    OpenAIRE

    Nandkishore, Rahul; Gopalakrishnan, Sarang

    2016-01-01

    We consider what happens when a many body localized system is coupled to a heat bath. Unlike previous works, we do not restrict ourselves to the limit where the bath is large and effectively Markovian, nor to the limit where back action on the bath is negligible. We identify limits where the effect of the bath can be captured by classical noise, and limits where it cannot. We also identify limits in which the bath delocalizes the system, as well as limits in which the system localizes the bat...

  1. Current Density-Functional Theory using meta-Generalized Gradient Exchange--Correlation Functionals

    CERN Document Server

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

    2015-01-01

    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 non-perturbative implementation of these functionals is the ability to seamlessly explore a wide range of magnetic fields up to 1 a.u. ($\\sim 235000$T) in strength. CDFT functionals based on the TPSS and B98 forms are investigated and their performance is assessed by comparison with accurate CCSD(T) data. In the weak field regime magnetic properties such as magnetizabilities and NMR shielding constants show modest but systematic improvements over GGA functionals. However, in 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...

  2. Testing general relativity: from local to cosmological scales.

    Science.gov (United States)

    Uzan, Jean-Philippe

    2011-12-28

    I summarize various tests of general relativity on astrophysical scales, based on the large-scale structure of the universe but also on other systems, in particular the constants of physics. I emphasize the importance of hypotheses on the geometric structures of our universe while performing such tests and discuss their complementarity as well as their possible extensions.

  3. Momentum in General Relativity: Local versus Quasilocal Conservation Laws

    CERN Document Server

    Epp, Richard J; Mann, Robert B

    2013-01-01

    We construct a general relativistic conservation law for linear and angular momentum for matter and gravitational fields in a finite volume of space that does not rely on any spacetime symmetries. This work builds on our previous construction of a general relativistic energy conservation law with the same features. Our approach uses the Brown and York quasilocal stress-energy-momentum tensor for matter and gravitational fields, plus the concept of a rigid quasilocal frame (RQF) introduced in previous work. The RQF approach allows us to construct, in a generic spacetime, frames of reference whose boundaries are rigid (their shape and size do not change with time), and that have precisely the same six arbitrary time-dependent degrees of freedom as the accelerating and tumbling rigid frames we are familiar with in Newtonian mechanics. These RQFs, in turn, give rise to a completely general conservation law for the six components of momentum (three linear and three angular) of a finite system of matter and gravita...

  4. Generalized balance equations for charged particle transport via localized and delocalized states: Mobility, generalized Einstein relations, and fractional transport

    Science.gov (United States)

    Stokes, Peter W.; Philippa, Bronson; Cocks, Daniel; White, Ronald D.

    2017-04-01

    A generalized phase-space kinetic Boltzmann equation for highly nonequilibrium charged particle transport via localized and delocalized states is used to develop continuity, momentum, and energy balance equations, accounting explicitly for scattering, trapping and detrapping, and recombination loss processes. Analytic expressions detail the effect of these microscopic processes on mobility and diffusivity. Generalized Einstein relations (GER) are developed that enable the anisotropic nature of diffusion to be determined in terms of the measured field dependence of the mobility. Interesting phenomena such as negative differential conductivity and recombination heating and cooling are shown to arise from recombination loss processes and the localized and delocalized nature of transport. Fractional transport emerges naturally within this framework through the appropriate choice of divergent mean waiting time distributions for localized states, and fractional generalizations of the GER and mobility are presented. Signature impacts on time-of-flight current transients of recombination loss processes via both localized and delocalized states are presented.

  5. 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

    -orbital density-matrix based formulation of response theory and use London atomic orbitals to parametrize the magnetic field dependence. It yields a computational procedure which is both gauge-origin independent and suitable for linear-scaling at the level of time-dependent Hartree-Fock and density functional......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...... theory. The formulation includes a modified preconditioned conjugated gradient algorithm, which projects out the excited state component from the solution to the linear response equation. This is required when solving one of the response equations for the determination of the B term and divergence...

  6. Energy gradients with respect to atomic positions and cell parameters for the Kohn-Sham density-functional theory at the Gamma point.

    Science.gov (United States)

    Weber, Valéry; Tymczak, Christopher J; Challacombe, Matt

    2006-06-14

    The application of theoretical methods based on density-functional theory is known to provide atomic and cell parameters in very good agreement with experimental values. Recently, construction of the exact Hartree-Fock exchange gradients with respect to atomic positions and cell parameters within the Gamma-point approximation has been introduced. In this article, the formalism is extended to the evaluation of analytical Gamma-point density-functional atomic and cell gradients. The infinite Coulomb summation is solved with an effective periodic summation of multipole tensors. While the evaluation of Coulomb and exchange-correlation gradients with respect to atomic positions are similar to those in the gas phase limit, the gradients with respect to cell parameters needs to be treated with some care. The derivative of the periodic multipole interaction tensor needs to be carefully handled in both direct and reciprocal space and the exchange-correlation energy derivative leads to a surface term that has its origin in derivatives of the integration limits that depend on the cell. As an illustration, the analytical gradients have been used in conjunction with the QUICCA algorithm to optimize one-dimensional and three-dimensional periodic systems at the density-functional theory and hybrid Hartree-Fock/density-functional theory levels. We also report the full relaxation of forsterite supercells at the B3LYP level of theory.

  7. Atomic approximation to the projection on electronic states in the Douglas-Kroll-Hess approach to the relativistic Kohn-Sham method.

    Science.gov (United States)

    Matveev, Alexei V; Rösch, Notker

    2008-06-28

    We suggest an approximate relativistic model for economical all-electron calculations on molecular systems that exploits an atomic ansatz for the relativistic projection transformation. With such a choice, the projection transformation matrix is by definition both transferable and independent of the geometry. The formulation is flexible with regard to the level at which the projection transformation is approximated; we employ the free-particle Foldy-Wouthuysen and the second-order Douglas-Kroll-Hess variants. The (atomic) infinite-order decoupling scheme shows little effect on structural parameters in scalar-relativistic calculations; also, the use of a screened nuclear potential in the definition of the projection transformation shows hardly any effect in the context of the present work. Applications to structural and energetic parameters of various systems (diatomics AuH, AuCl, and Au(2), two structural isomers of Ir(4), and uranyl dication UO(2) (2+) solvated by 3-6 water ligands) show that the atomic approximation to the conventional second-order Douglas-Kroll-Hess projection (ADKH) transformation yields highly accurate results at substantial computational savings, in particular, when calculating energy derivatives of larger systems. The size-dependence of the intrinsic error of the ADKH method in extended systems of heavy elements is analyzed for the atomization energies of Pd(n) clusters (n

  8. GENERALIZED VECTOR QUASI-EQUILIBRIUM PROBLEMS IN LOCALLY G-CONVEX SPACES

    Institute of Scientific and Technical Information of China (English)

    DING Xie-ping

    2005-01-01

    Some classes of generalized vector quasi-equilibrium problems (in short,GVQEP) are introduced and studied in locally G-convex spaces which includes most of generalized vector equilibrium problems, generalized vector variational inequality problems,quasi-equilibrium problems and quasi-variational inequality problems as special cases. First,an equilibrium existence theorem for one person games is proved in locally G-convex spaces.As applications, some new existence theorems of solutions for the GVQEP are established in noncompact locally G-convex spaces. These results and argument methods are new and completely different from that in recent literature.

  9. 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...

  10. Modeling local chemistry in the presence of collective phenomena.

    Energy Technology Data Exchange (ETDEWEB)

    Chandross, Michael Evan; Modine, Normand Arthur

    2005-01-01

    Confinement within the nanoscale pores of a zeolite strongly modifies the behavior of small molecules. Typical of many such interesting and important problems, realistic modeling of this phenomena requires simultaneously capturing the detailed behavior of chemical bonds and the possibility of collective dynamics occurring in a complex unit cell (672 atoms in the case of Zeolite-4A). Classical simulations alone cannot reliably model the breaking and formation of chemical bonds, while quantum methods alone are incapable of treating the extended length and time scales characteristic of complex dynamics. We have developed a robust and efficient model in which a small region treated with the Kohn-Sham density functional theory is embedded within a larger system represented with classical potentials. This model has been applied in concert with first-principles electronic structure calculations and classical molecular dynamics and Monte Carlo simulations to study the behavior of water, ammonia, the hydroxide ion, and the ammonium ion in Zeolite-4a. Understanding this behavior is important to the predictive modeling of the aging of Zeolite-based desiccants. In particular, we have studied the absorption of these molecules, interactions between water and the ammonium ion, and reactions between the hydroxide ion and the zeolite cage. We have shown that interactions with the extended Zeolite cage strongly modifies these local chemical phenomena, and thereby we have proven out hypothesis that capturing both local chemistry and collective phenomena is essential to realistic modeling of this system. Based on our results, we have been able to identify two possible mechanisms for the aging of Zeolite-based desiccants.

  11. Studies on Santilli's Locally Anisotropic and Inhomogeneous Isogeometries; 1, Isobundles and Generalized Isofinsler Geometry

    CERN Document Server

    Vacaru, S I

    1997-01-01

    We generalize the geometry of Santilli's locally anisotropic and inhomogeneous isospaces to the geometry of vector isobundles provided with nonlinear and distinguished isoconnections and isometric structures. We present, apparently for the first time, the isotopies of Lagrange, Finsler and Kaluza-Klein spaces. We also continue the study of the interior, locally anisotropic and inhomogeneous gravitation by extending the isoriemannian space's constructions and presenting a geometric background for the theory of isofield interactions in generalized isolagrange and isofinsler spaces.

  12. Generalized Local Time of the Indefinite Wiener Integral:White Noise Approach

    Institute of Scientific and Technical Information of China (English)

    Jingjun GUO

    2012-01-01

    In this paper,the generalized local time of the indefinite Wiener integral Xt is discussed through white noise approach,which means to regard the local time as a Hida distribution.Moreover,similar result is also obtained in case of two independent Brownian motions by using the similar approach.

  13. Generalized non-local responses and higher harmonic retention in non-local polymerization driven diffusion model based simulations

    Science.gov (United States)

    Sheridan, J. T.; Kelly, J. V.; O'Brien, G.; Gleeson, M. R.; O'Neill, F. T.

    2004-12-01

    Non-local and non-linear models of photopolymer materials, which include diffusion effects, have recently received much attention in the literature. The material response is described as non-local as it is assumed that monomers are polymerized to form polymer chains and that these chains grow away from a point of initiation. The non-locality is defined in terms of a spatial non-local material response function. The material model is non-linear as a general non-linear material response to the incident light is included. Typically the numerical method of solution has involved retaining only up to four harmonics of the Fourier series of monomer concentration in the calculations. In this paper a general set of coupled first-order differential equations is derived which allow the inclusion of a higher number of harmonics. The resulting effect on the convergence of the algorithm, as the number of harmonics retained is increased, is investigated. Special care is taken to note the effect of physical parameters, i.e. the non-local material variance σ, the power-law degree k, and the rates of diffusion, D, and polymerization, F0.

  14. Non-locality in quantum field theory due to general relativity

    Energy Technology Data Exchange (ETDEWEB)

    Calmet, Xavier; Croon, Djuna; Fritz, Christopher [University of Sussex, Physics and Astronomy, Brighton (United Kingdom)

    2015-12-15

    We show that general relativity coupled to a quantum field theory generically leads to non-local effects in the matter sector. These non-local effects can be described by non-local higher dimensional operators which remarkably have an approximate shift symmetry. When applied to inflationary models, our results imply that small non-Gaussianities are a generic feature of models based on general relativity coupled to matter fields. However, these effects are too small to be observable in the cosmic microwave background. (orig.)

  15. Localization and adiabatic pumping in a generalized Aubry-André-Harper model

    Science.gov (United States)

    Liu, Fangli; Ghosh, Somnath; Chong, Y. D.

    2015-01-01

    A generalization of the Aubry-André-Harper (AAH) model is developed, containing a tunable phase shift between on-site and off-diagonal modulations. A localization transition can be induced by varying just this phase, keeping all other model parameters constant. The complete localization phase diagram is obtained. Unlike the original AAH model, the generalized model can exhibit a transition between topologically trivial band structures and topologically nontrivial band structures containing protected boundary states. These boundary states can be pumped across the system by adiabatic variations in the phase shift parameter. The model can also be used to demonstrate the phenomenon of adiabatic pumping breakdown due to localization.

  16. Non-locality in quantum field theory due to general relativity

    Energy Technology Data Exchange (ETDEWEB)

    Calmet, Xavier, E-mail: x.calmet@sussex.ac.uk; Croon, Djuna, E-mail: d.croon@sussex.ac.uk; Fritz, Christopher, E-mail: c.fritz@sussex.ac.uk [Physics and Astronomy, University of Sussex, Falmer, BN1 9QH, Brighton (United Kingdom)

    2015-12-19

    We show that general relativity coupled to a quantum field theory generically leads to non-local effects in the matter sector. These non-local effects can be described by non-local higher dimensional operators which remarkably have an approximate shift symmetry. When applied to inflationary models, our results imply that small non-Gaussianities are a generic feature of models based on general relativity coupled to matter fields. However, these effects are too small to be observable in the cosmic microwave background.

  17. 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.

  18. NMR J-Coupling Constants of Tl-Pt Bonded Metal Complexes in Aqueous Solution: Ab Initio Molecular Dynamics and Localized Orbital Analysis.

    Science.gov (United States)

    Ducati, Lucas C; Marchenko, Alex; Autschbach, Jochen

    2016-11-21

    The influence of solvent (water) coordination and dynamics on the electronic structure and nuclear magnetic resonance (NMR) indirect spin-spin coupling (J-coupling) constants in a series of Tl-Pt bonded complexes is investigated using Kohn-Sham (KS) Car-Parrinello molecular dynamics (CPMD) and relativistic hybrid KS NMR calculations with and without coordination to water. Coordination of the Tl center by water molecules has a dramatic impact on (1)J(Tl-Pt) and other J-coupling constants. It is shown that a previous computational study of the same complexes using static optimized structures and nonhybrid functionals was correct about the important role of the solvent but obtained reasonable agreement with experimental NMR data because of a cancellation of substantial errors. For example, the CPMD trajectories show that on average the inner coordination shell of Tl is not saturated, as previously assumed, which leads to poor agreement with experiment when the J-coupling constants are averaged over the CPMD trajectories using NMR calculations with nonhybrid functionals. The combination of CPMD with hybrid KS NMR calculations provides a much more realistic computational model that reproduces the large magnitudes of (1)J(Tl-Pt) and the correct trends for other coupling constants. An analysis of (1)J(Tl-Pt) in terms of localized orbitals shows that the presence of coordinating water molecules increases the capacity for covalent interactions between Tl and Pt. There is pronounced multicenter bonding along the metal-metal axis of the complexes.

  19. Multi-orbital non-crossing approximation from maximally localized Wannier functions: the Kondo signature of copper phthalocyanine on Ag(100)

    Energy Technology Data Exchange (ETDEWEB)

    Korytar, Richard; Lorente, Nicolas, E-mail: rkorytar@cin2.es [Centro de investigacion en nanociencia y nanotecnologIa (CSIC-ICN), Campus de la UAB, E-08193 Bellaterra (Spain)

    2011-09-07

    We have developed a multi-orbital approach to compute the electronic structure of a quantum impurity using the non-crossing approximation. The calculation starts with a mean-field evaluation of the system's electronic structure using a standard quantum chemistry code; here we use density functional theory (DFT). We transformed the one-electron structure into an impurity Hamiltonian by using maximally localized Wannier functions. Hence, we have developed a method to study the Kondo effect in systems based on an initial one-electron calculation. We have applied our methodology to a copper phthalocyanine molecule chemisorbed on Ag(100), and we have described its spectral function for three different cases where the molecule presents a single spin or two spins with ferro- and anti-ferromagnetic exchange couplings. We find that the use of broken-symmetry mean-field theories such as Kohn-Sham DFT cannot deal with the complexity of the spin of open-shell molecules on metal surfaces and extra modeling is needed. (paper)

  20. From energy-density functionals to mean field potentials: a systematic derivation

    Energy Technology Data Exchange (ETDEWEB)

    Chomaz, Ph.; Hasnaoui, K.H.O. [GANIL, DSM-CEA/IN2P3-CNRS, B.P.5027, F-14076 Caen cedex 5 (France); Gulminelli, F. [LPC, IN2P3-CNRS/Ensicaen et Universite, F-14050 Caen cedex (France)

    2006-10-15

    The density functional theory (DFT) is one of the most powerful theories to deal with the intractable quantum many body problem for interacting systems with an arbitrary number of constituents. In this paper we present a systematic method to solve the variational problem of the derivation of a self-consistent Kohn-Sham field from an arbitrary local energy functional. We illustrate this formalism with an application in nuclear physics and give the general mean field associated to the widely used Skyrme effective interaction. (authors)

  1. 43 CFR 44.57 - Can a unit of general local government appeal a rejection of a protest?

    Science.gov (United States)

    2010-10-01

    ... 43 Public Lands: Interior 1 2010-10-01 2010-10-01 false Can a unit of general local government... the Interior FINANCIAL ASSISTANCE, LOCAL GOVERNMENTS State and Local Governments' Responsibilities After the Department Distributes Payments § 44.57 Can a unit of general local government appeal...

  2. 43 CFR 44.55 - Can a unit of general local government protest the results of payment computations?

    Science.gov (United States)

    2010-10-01

    ... 43 Public Lands: Interior 1 2010-10-01 2010-10-01 false Can a unit of general local government... Secretary of the Interior FINANCIAL ASSISTANCE, LOCAL GOVERNMENTS State and Local Governments' Responsibilities After the Department Distributes Payments § 44.55 Can a unit of general local government...

  3. Local conjugacy theorem, rank theorems in advanced calculus and a generalized principle for constructing Banach manifolds

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Applications of locally fine property for operators are further developed. Let E and F be Banach spaces and f: be C1 nonlinear map, where U (x0) is an open set containing point x0∈E. With the locally fine property for Frechet derivatives f′(x) and generalized rank theorem for f′(x), a local conjugacy theorem, i.e. a characteristic condition for f being conjugate to f′(x0) near x0,is proved. This theorem gives a complete answer to the local conjugacy problem. Consequently, several rank theorems in advanced calculus are established, including a theorem for C1 Fredholm map which has been so far unknown. Also with this property the concept of regular value is extended, which gives rise to a generalized principle for constructing Banach submanifolds.

  4. Local conjugacy theorem, rank theorems in advanced calculus and a generalized principle for constructing Banach manifolds

    Institute of Scientific and Technical Information of China (English)

    马吉溥

    2000-01-01

    Applications of locally fine property for operators are further developed. Let E and F be Banach spaces and f: U( x0) E—→F be C1 nonlinear map, where U (x0) is an open set containing point x0∈ E. With the locally fine property for Frechet derivatives f’ (x) and generalized rank theorem for f ’( x), a local conjugacy theorem, i. e. a characteristic condition for f being conjugate to f (x0) near x0,is proved. This theorem gives a complete answer to the local conjugacy problem. Consequently, several rank theorems in advanced calculus are established, including a theorem for C1 Fredholm map which has been so far unknown. Also with this property the concept of regular value is extended, which gives rise to a generalized principle for constructing Banach submanifolds.

  5. Comparative study of general, local and topical anesthesia for cataract surgery

    Directory of Open Access Journals (Sweden)

    Tarighat Monfared MH

    2001-07-01

    Full Text Available Recently, small incision cataract extraction by phaco and implantation of a foldable intraocular lense with topical anesthesia has used in an attempt to decrease the complication of general anesthesia and peribulbar injection. To compare effects and complications of topical, local and general anesthesia, 92 patients admitted to Imam Hosein hospital for cataract surgery, were randomly assigned to three groups and surgery was done under different methods of anesthesia. During routine ECCE, lid and globe movements, miosis and viterous bulg were observed more in topical anesthesia than the other techniques, but serious complications such as posterior capsular rupture and viterous loss were not seen. Because of less systemic and local complications and rapid return of vision and possibility of outpatient surgery, topical anesthesia should be considered as an alternative to local and general methods.

  6. Localized Pulsating Solutions of the Generalized Complex Cubic-Quintic Ginzburg-Landau Equation

    OpenAIRE

    Ivan M. Uzunov; Georgiev, Zhivko D.

    2014-01-01

    We study the dynamics of the localized pulsating solutions of generalized complex cubic-quintic Ginzburg-Landau equation (CCQGLE) in the presence of intrapulse Raman scattering (IRS). We present an approach for identification of periodic attractors of the generalized CCQGLE. Using ansatz of the travelling wave and fixing some relations between the material parameters, we derive the strongly nonlinear Lienard-Van der Pol equation for the amplitude of the nonlinear wave. Next, we apply the Meln...

  7. 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.

  8. Generalized Preconditioned Locally Harmonic Residual Eigensolver (GPLHR) v0.1

    Energy Technology Data Exchange (ETDEWEB)

    2017-04-25

    The software contains a MATLAB implementation of the Generalized Preconditioned Locally Harmonic Residual (GPLHR) method for solving standard and generalized non-Hermitian eigenproblems. The method is particularly useful for computing a subset of eigenvalues, and their eigen- or Schur vectors, closest to a given shift. The proposed method is based on block iterations and can take advantage of a preconditioner if it is available. It does not need to perform exact shift-and-invert transformation. Standard and generalized eigenproblems are handled in a unified framework.

  9. Quasi-Local Energy-Momentum and Angular Momentum in General Relativity

    Directory of Open Access Journals (Sweden)

    Szabados László B.

    2009-06-01

    Full Text Available The present status of the quasi-local mass, energy-momentum and angular-momentum constructions in general relativity is reviewed. First, the general ideas, concepts, and strategies, as well as the necessary tools to construct and analyze the quasi-local quantities, are recalled. Then, the various specific constructions and their properties (both successes and deficiencies are discussed. Finally, some of the (actual and potential applications of the quasi-local concepts and specific constructions are briefly mentioned.This review is based on talks given at the Erwin Schrödinger Institute, Vienna in July 1997, at the Universität Tübingen in May 1998, and at the National Center for Theoretical Sciences in Hsinchu, Taiwan and at the National Central University, Chungli, Taiwan, in July 2000.

  10. Localization of molecular orbitals: from fragments to molecule.

    Science.gov (United States)

    Li, Zhendong; Li, Hongyang; Suo, Bingbing; Liu, Wenjian

    2014-09-16

    Conspectus Localized molecular orbitals (LMO) not only serve as an important bridge between chemical intuition and molecular wave functions but also can be employed to reduce the computational cost of many-body methods for electron correlation and excitation. Therefore, how to localize the usually completely delocalized canonical molecular orbitals (CMO) into confined physical spaces has long been an important topic: It has a long history but still remains active to date. While the known LMOs can be classified into (exact) orthonormal and nonorthogonal, as well as (approximate) absolutely localized MOs, the ways for achieving these can be classified into two categories, a posteriori top-down and a priori bottom-up, depending on whether they invoke the global CMOs (or equivalently the molecular density matrix). While the top-down approaches have to face heavy tasks of minimizing or maximizing a given localization functional typically of many adjacent local extrema, the bottom-up ones have to invoke some tedious procedures for first generating a local basis composed of well-defined occupied and unoccupied subsets and then maintaining or resuming the locality when solving the Hartree-Fock/Kohn-Sham (HF/KS) optimization condition. It is shown here that the good of these kinds of approaches can be combined together to form a very efficient hybrid approach that can generate the desired LMOs for any kind of gapped molecules. Specifically, a top-down localization functional, applied to individual small subsystems only, is minimized to generate an orthonormal local basis composed of functions centered on the preset chemical fragments. The familiar notion for atomic cores, lone pairs, and chemical bonds emerges here automatically. Such a local basis is then employed in the global HF/KS calculation, after which a least action is taken toward the final orthonormal localized molecular orbitals (LMO), both occupied and virtual. This last step is very cheap, implying that, after

  11. 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.

  12. BAYESIAN LOCAL INFLUENCE ASSESSMENTS IN A GROWTH CURVE MODEL WITH GENERAL COVARIANCE STRUCTURE

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The objective of this paper is to present a Bayesian approach based on Kullback Leibler divergence for assessing local influence in a growth curve model with general covariance structure.Under certain prior distribution assumption,the Kullback-Leibler divergence is used to measure the influence of some minor perturbation on the posterior distribution of unknown parameter.This leads to the diagnostic statistic for detecting which response is locally influential.As an application,the common covariance-weighted perturbation scheme is thoroughly considered.

  13. dftatom: A robust and general Schrödinger and Dirac solver for atomic structure calculations

    Science.gov (United States)

    Čertík, Ondřej; Pask, John E.; Vackář, Jiří

    2013-07-01

    A robust and general solver for the radial Schrödinger, Dirac, and Kohn-Sham equations is presented. The formulation admits general potentials and meshes: uniform, exponential, or other defined by nodal distribution and derivative functions. For a given mesh type, convergence can be controlled systematically by increasing the number of grid points. Radial integrations are carried out using a combination of asymptotic forms, Runge-Kutta, and implicit Adams methods. Eigenfunctions are determined by a combination of bisection and perturbation methods for robustness and speed. An outward Poisson integration is employed to increase accuracy in the core region, allowing absolute accuracies of 10-8 Hartree to be attained for total energies of heavy atoms such as uranium. Detailed convergence studies are presented and computational parameters are provided to achieve accuracies commonly required in practice. Comparisons to analytic and current-benchmark density-functional results for atomic number Z=1-92 are presented, verifying and providing a refinement to current benchmarks. An efficient, modular Fortran 95 implementation, dftatom, is provided as open source, including examples, tests, and wrappers for interface to other languages; wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines. Program summaryProgram title:dftatom Catalogue identifier: AEPA_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEPA_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: MIT license No. of lines in distributed program, including test data, etc.: 14122 No. of bytes in distributed program, including test data, etc.: 157453 Distribution format: tar.gz Programming language: Fortran 95 with interfaces to Python and C. Computer: Any computer with a Fortran 95 compiler. Operating system: Any OS with a Fortran 95 compiler. RAM: 500 MB

  14. Quantization of Maxwell's equations on curved backgrounds and general local covariance

    CERN Document Server

    Dappiaggi, Claudio

    2011-01-01

    We develop a quantization scheme for Maxwell's equations without source on an arbitrary four dimensional globally hyperbolic spacetime. The field strength tensor is the key dynamical object and it is not assumed a priori that it descends from a vector potential. It is shown that, in general, the associated field algebra can contain a non trivial centre and, on account of this, such a theory cannot be described within the framework of general local covariance unless further restrictive assumptions on the topology of the spacetime are made.

  15. 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...... 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....

  16. Generalized Pipek-Mezey orbital localization method for electronic structure calculations employing periodic boundary conditions

    CERN Document Server

    Jónsson, Elvar Ö; Puska, Martti; Jónsson, Hannes

    2016-01-01

    An implementation of the generalized Pipek-Mezey method [Lehtola, S.; J\\'onsson, H. J. Chem. Theory Comput. 2014, 10, 642] for generating localized orbitals in periodic systems, i.e. Wannier functions, is described. The projector augmented wave (PAW) formalism for the representation of atomic core electrons is included in the implementation, which has been developed within the atomic simulation environment (ASE) software library. The implementation supports several different kinds of representations for the wave function, including real-space grids, plane waves or a linear combination of atomic orbitals. The implementation is tailored to the GPAW program but can easily be adapted to use output from various other electronic structure software packages such as ABINIT, NWChem, or VASP through interfaces in ASE. Generalized Pipek-Mezey Wannier functions (PMWF) are presented for both isolated molecules, as well as systems with periodicity in one, two and three dimensions. The method gives a set of highly localized...

  17. 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.

  18. Generalized average local ionization energy and its representations in terms of Dyson and energy orbitals.

    Science.gov (United States)

    Kohut, Sviataslau V; Cuevas-Saavedra, Rogelio; Staroverov, Viktor N

    2016-08-21

    Ryabinkin and Staroverov [J. Chem. Phys. 141, 084107 (2014)] extended the concept of average local ionization energy (ALIE) to correlated wavefunctions by defining the generalized ALIE as Ī(r)=-∑jλj|fj(r)|(2)/ρ(r), where λj are the eigenvalues of the generalized Fock operator and fj(r) are the corresponding eigenfunctions (energy orbitals). Here we show that one can equivalently express the generalized ALIE as Ī(r)=∑kIk|dk(r)|(2)/ρ(r), where Ik are single-electron removal energies and dk(r) are the corresponding Dyson orbitals. The two expressions for Ī(r) emphasize different physical interpretations of this quantity; their equivalence enables one to calculate the ALIE at any level of ab initio theory without generating the computationally expensive Dyson orbitals.

  19. Optimal Local Approximation Spaces for Generalized Finite Element Methods with Application to Multiscale Problems

    CERN Document Server

    Babuska, Ivo

    2010-01-01

    The paper addresses a numerical method for solving second order elliptic partial differential equations that describe fields inside heterogeneous media. The scope is general and treats the case of rough coefficients, i.e. coefficients with values in $L^\\infty(\\Omega)$. This class of coefficients includes as examples media with micro-structure as well as media with multiple non-separated length scales. The approach taken here is based on the the generalized finite element method (GFEM) introduced in \\cite{107}, and elaborated in \\cite{102}, \\cite{103} and \\cite{104}. The GFEM is constructed by partitioning the computational domain $\\Omega$ into to a collection of preselected subsets $\\omega_{i},i=1,2,..m$ and constructing finite dimensional approximation spaces $\\Psi_{i}$ over each subset using local information. The notion of the Kolmogorov $n$-width is used to identify the optimal local approximation spaces. These spaces deliver local approximations with errors that decay almost exponentially with the degree...

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

    Science.gov (United States)

    Mortensen, N A; Raza, S; Wubs, M; Søndergaard, T; Bozhevolnyi, S I

    2014-05-02

    Metallic nanostructures exhibit a multitude of optical resonances associated with localized surface plasmon excitations. Recent observations of plasmonic phenomena at the sub-nanometre to atomic scale have stimulated the development of various sophisticated theoretical approaches 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 explains surprisingly well both the frequency shifts and size-dependent damping in individual metallic nanoparticles as well as the observed broadening of the crossover regime from bonding-dipole plasmons to charge-transfer plasmons in metal nanoparticle dimers, thus unravelling a classical broadening mechanism that even dominates the widely anticipated short circuiting by quantum tunnelling. We anticipate that our theory can be successfully applied in plasmonics to a wide class of conducting media, including doped semiconductors and low-dimensional materials such as graphene.

  1. 34 CFR 222.75 - How does the Secretary compute the average per pupil expenditure of generally comparable local...

    Science.gov (United States)

    2010-07-01

    ... 34 Education 1 2010-07-01 2010-07-01 false How does the Secretary compute the average per pupil expenditure of generally comparable local educational agencies under this subpart? 222.75 Section 222.75... pupil expenditure of generally comparable local educational agencies under this subpart? The...

  2. Maximal elements and generalized games involving condensing mappings in locally FC-uniform spaces and applications (Ⅰ)

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    First, the notions of the measure of noncompactness and condensing setvalued mappings are introduced in locally FC-uniform spaces without convexity structure. A new existence theorem of maximal elements of a family of set-valued mappings involving condensing mappings is proved in locally FC-uniform spaces. As applications,some new equilibrium existence theorems of generalized game involving condensing mappings are established in locally FC-uniform spaces. These results improve and generalize some known results in literature to locally FC-uniform spaces. Some further applications of our results to the systems of generalized vector quasi-equilibrium problems will be given in a follow-up paper.

  3. Maximal elements and generalized games involving condensing mappings in locally FC-uniform spaces and applications (Ⅱ)

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    This paper is a continuum of the preceding paper of author. Some new systems of generalized vector quasi-equilibrium problems involving condensing mappings are introduced and studied in locally FC-uniform spaces. By applying the existence theorem of maximal elements of condensing set-valued mappings in locally FC-uniform spaces obtained by author in the preceding paper, some new existence theorems of solutions for the systems of generalized vector quasi-equilibrium problems are proved in locally FC-uniform spaces. These results improve and generalize some known results in literature to locally FC-uniform spaces.

  4. Locally-orthogonal, unstructured grid-generation for general circulation modelling on the sphere

    CERN Document Server

    Engwirda, Darren

    2016-01-01

    An algorithm for the generation of non-uniform, locally-orthogonal staggered unstructured grids on spheroidal geometries is described. This technique is designed to generate high-quality staggered Voronoi/Delaunay dual meshes appropriate for general circulation modelling on the sphere, including applications to atmospheric simulation, ocean-modelling and numerical weather predication. Using a recently developed Frontal-Delaunay refinement technique, a method for the construction of guaranteed-quality, unstructured spheroidal Delaunay triangulations is introduced. A locally-orthogonal polygonal grid, derived from the associated Voronoi diagram, is computed as the staggered dual. The initial staggered Voronoi/Delaunay tessellation is iteratively improved through hill-climbing optimisation techniques. It is shown that this approach typically produces grids with very high element quality and smooth grading characteristics, while imposing relatively low computational expense. Initial results are presented for a se...

  5. Generalized local frame transformation theory for Rydberg atoms in external fields

    CERN Document Server

    Giannakeas, P; Robicheaux, F

    2016-01-01

    A rigorous theoretical framework is developed for a generalized local frame transformation theory (GLFT). A first test application to the photoionization spectra of Rydberg atoms in an external electric field demonstrates dramatic improvement over the first version of the local frame transformation theory developed initially by Fano and Harmin. This revised GLFT theory yields non-trivial corrections because it now includes the full on-shell Hilbert space without adopting the truncations in the original theory. Comparisons of the semi-analytical GLFT Stark spectra with {\\it ab initio} numerical simulations yields errors in the range of a few tens of MHz, an improvement over the original Fano-Harmin theory whose errors are 10-100 times larger. Our analysis provides a systematic pathway to precisely describe the corresponding photoabsorption spectra that should be accurate enough to meet most modern experimental standards.

  6. Local criticality, diffusion and chaos in generalized Sachdev-Ye-Kitaev models

    CERN Document Server

    Gu, Yingfei; Stanford, Douglas

    2016-01-01

    The Sachdev-Ye-Kitaev model is a $(0+1)$-dimensional model describing Majorana fermions or complex fermions with random interactions. This model has various interesting properties such as approximate local criticality (power law correlation in time), zero temperature entropy, and quantum chaos. In this article, we propose a higher dimensional generalization of the Sachdev-Ye-Kitaev model, which is a lattice model with $N$ Majorana fermions at each site and random interactions between them. Our model can be defined on arbitrary lattices in arbitrary spatial dimensions. In the large $N$ limit, the higher dimensional model preserves many properties of the Sachdev-Ye-Kitaev model such as local criticality in two-point functions, zero temperature entropy and chaos measured by the out-of-time-ordered correlation functions. In addition, we obtain new properties unique to higher dimensions such as diffusive energy transport and a "butterfly velocity" describing the propagation of chaos in space. We mainly present res...

  7. 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.

  8. Some aspects of the local theory of generalized Dhombres functional equations in the complex domain

    Directory of Open Access Journals (Sweden)

    Tomaschek Jörg

    2012-08-01

    Full Text Available We study the generalized Dhombres functional equation f(zf(z = ϕ(f(z in the complex domain. The function ϕ is given and we are looking for solutions f with f(0 = w0 and w0 is a primitive root of unity of order l ≥ 2. All formal solutions for this case are described in this work, for the situation where ϕ can be transformed into a function which is linearizable and local analytic in a neighbourhood of zero we also show that we obtain local analytic solutions. We also discuss an example where it is possible to use other methods than we use in the general case. Nous étudions la fonctionnelle de Dhombres f(zf(z = ϕ(f(z dans le plan complexe. La fonction ϕ est donnée et nous cherchons les solutions f avec f(0 = w0 où w0 est une racine primitive de l’unité d’ordre l ≥ 2. Nous décrivons dans ce travail toutes les solutions formelles dans ce cas, et lorsque ϕ peut être transformée en une fonction linéarisable et localement analytique au voisinage de zéro nous montrons également comment obtenir des solutions analytiques locales. Nous discutons enfin un exemple où il est possible d’utiliser des méthodes différentes de celles que nous mettons en œuvre dans le cas général.

  9. Folded Localized Excitations in a Generalized (2 + 1)-Dimensional Perturbed Nonlinear Schroedinger System

    Institute of Scientific and Technical Information of China (English)

    ZHENGChun-Long; ZHANGJie-Fang; CHENLi-Qun

    2003-01-01

    Starting from a special Baecklund transform and a variable separation approach, a quite general variable separation solution of the generalized ( 2 + 1 )-dimensional perturbed nonlinear Schroedinger system is obtained. In addition to the single-valued localized coherent soliron excitations like dromions, breathers, instantons, peakons, and previously revealed chaotic localized solution, a new type of multi-valued (folded) localized excitation is derived by introducing some appropriate lower-dimensional multiple valued functions.

  10. Generally Covariant Maxwell Theory for Media with a Local Response: Progress since 2000

    CERN Document Server

    Hehl, Friedrich W; Obukhov, Yuri N

    2016-01-01

    In the recent decades, it became more and more popular for engineers, physicists, and mathematicians alike to put the Maxwell equations into a generally covariant form. This is particularly useful for understanding the fundamental structure of electrodynamics (conservation of electric charge and magnetic flux). Moreover, it is ideally suited for applying it to media with local (and mainly linear) response behavior. We try to collect the new knowledge that grew out of this development. We would like to ask the participants of EMTS 2016 to inform us of work that we may have overlooked in our review.

  11. Quantum dynamics in continuum for proton transport—Generalized correlation

    Science.gov (United States)

    Chen, Duan; Wei, Guo-Wei

    2012-04-01

    As a key process of many biological reactions such as biological energy transduction or human sensory systems, proton transport has attracted much research attention in biological, biophysical, and mathematical fields. A quantum dynamics in continuum framework has been proposed to study proton permeation through membrane proteins in our earlier work and the present work focuses on the generalized correlation of protons with their environment. Being complementary to electrostatic potentials, generalized correlations consist of proton-proton, proton-ion, proton-protein, and proton-water interactions. In our approach, protons are treated as quantum particles while other components of generalized correlations are described classically and in different levels of approximations upon simulation feasibility and difficulty. Specifically, the membrane protein is modeled as a group of discrete atoms, while ion densities are approximated by Boltzmann distributions, and water molecules are represented as a dielectric continuum. These proton-environment interactions are formulated as convolutions between number densities of species and their corresponding interaction kernels, in which parameters are obtained from experimental data. In the present formulation, generalized correlations are important components in the total Hamiltonian of protons, and thus is seamlessly embedded in the multiscale/multiphysics total variational model of the system. It takes care of non-electrostatic interactions, including the finite size effect, the geometry confinement induced channel barriers, dehydration and hydrogen bond effects, etc. The variational principle or the Euler-Lagrange equation is utilized to minimize the total energy functional, which includes the total Hamiltonian of protons, and obtain a new version of generalized Laplace-Beltrami equation, generalized Poisson-Boltzmann equation and generalized Kohn-Sham equation. A set of numerical algorithms, such as the matched interface and

  12. Local zeta regularization and the scalar Casimir effect I. A general approach based on integral kernels

    CERN Document Server

    Fermi, Davide

    2015-01-01

    This is the first one of a series of papers about zeta regularization of the divergences appearing in the vacuum expectation value (VEV) of several local and global observables in quantum field theory. More precisely we consider a quantized, neutral scalar field on a domain in any spatial dimension, with arbitrary boundary conditions and, possibly, in presence of an external classical potential. We analyze, in particular, the VEV of the stress-energy tensor, the corresponding boundary forces and the total energy, thus taking into account both local and global aspects of the Casimir effect. In comparison with the wide existing literature on these subjects, we try to develop a more systematic approach, allowing to treat specific configurations by mere application of a general machinery. The present Part I is mainly devoted to setting up this general framework; at the end of the paper, this is exemplified in a very simple case. In Parts II, III and IV we will consider more engaging applications, indicated in the...

  13. On the Matlis Duals of Local Cohomology Modules and Modules of Generalized Fractions

    Indian Academy of Sciences (India)

    Kazem Khashyarmanesh

    2010-02-01

    Let $(R,\\mathfrak{m})$ be a commutative Noetherian local ring with non-zero identity, $\\mathfrak{a}$ a proper ideal of and a finitely generated -module with $\\mathfrak{a}M≠ M$. Let $D(-):=\\mathrm{Hom}_R(-,E)$ be the Matlis dual functor, where $E:=E(R/\\mathfrak{m})$ is the injective hull of the residue field $R/\\mathfrak{m}$. In this paper, by using a complex which involves modules of generalized fractions, we show that, if $x_1,\\ldots,x_n$ is a regular sequence on contained in $\\mathfrak{a}$, then $H^n_{(x_1,\\ldots,x_n)R}(D(H^n_{\\mathfrak{a}}(M)))$ is a homomorphic image of (), where $H^i_{\\mathfrak{b}}(-)$ is the -th local cohomology functor with respect to an ideal $\\mathfrak{b}$ of . By applying this result, we study some conditions on a certain module of generalized fractions under which $D(H^n_{(x_1,\\ldots,x_n)R}(D(H^n_{\\mathfrak{a}}(M))))≅ D(D(M))$.

  14. Measurement of Educational Progress in the Context of Local Demographics: Using General Outcome Measurement as a Basis for the Development and Use of Local Norms

    Science.gov (United States)

    Koehler-Hak, Kathrine M.

    2014-01-01

    General outcome measurement, a specific type of formative evaluation, can be used to assess progress toward long-term academic goals. Curriculum-based measurement is a widely used type of general outcome measurement. When used to develop local norms, curriculum-based measurement data are helpful in making individual student and systems-level…

  15. Density-functional theory of thermoelectric phenomena.

    Science.gov (United States)

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

    2014-05-16

    We introduce a nonequilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the energy-density operator. We identify the excess-energy density, in addition to the particle density, as the basic variable, which is reproduced by an effective noninteracting Kohn-Sham system. A novel Kohn-Sham equation emerges featuring a time-dependent and spatially varying mass which represents local temperature variations. The adiabatic contribution to the Kohn-Sham potentials is related to the entropy viewed as a functional of the particle and energy density. Dissipation can be taken into account by employing linear response theory and the thermoelectric transport coefficients of the electron gas.

  16. Accelerating selected columns of the density matrix computations via approximate column selection

    CERN Document Server

    Damle, Anil; Ying, Lexing

    2016-01-01

    Localized representation of the Kohn-Sham subspace plays an important role in quantum chemistry and materials science. The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a simple and robust procedure for finding a localized representation of a set of Kohn-Sham orbitals from an insulating system. The SCDM method allows the direct construction of a well conditioned (or even orthonormal) and localized basis for the Kohn-Sham subspace. The SCDM procedure avoids the use of an optimization procedure and does not depend on any adjustable parameters. The most computationally expensive step of the SCDM method is a column pivoted QR factorization that identifies the important columns for constructing the localized basis set. In this paper, we develop a two stage approximate column selection strategy to find the important columns at much lower computational cost. We demonstrate the effectiveness of this process using a dissociation process of a BH$_{3}...

  17. 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.

  18. Conserved quantities in general relativity: from the quasi-local level to spatial infinity

    CERN Document Server

    Chen, Po-Ning; Yau, Shing-Tung

    2013-01-01

    We define quasi-local conserved quantities in general relativity by using the optimal isometric embedding in [26] to transplant Killing fields in the Minkowski spacetime back to the 2-surface of interest in a physical spacetime. To each optimal isometric embedding, a dual element of the Lie algebra of the Lorentz group is assigned. Quasi-local angular momentum and quasi-local center of mass correspond to pairing this element with rotation Killing fields and boost Killing fields, respectively. They obey classical transformation laws under the action of the Poincar\\'e group. We further justify these definitions by considering their limits as the total angular momentum and the total center of mass of an isolated system. These expressions were derived from the Hamilton-Jacobi analysis of gravitation action and thus satisfy conservation laws. As a result, we obtained an invariant total angular momentum theorem in the Kerr spacetime. For a vacuum asymptotically flat initial data set of order $1$, it is shown that t...

  19. Subsystem-DFT potential-energy curves for weakly interacting systems.

    Science.gov (United States)

    Schlüns, Danny; Klahr, Kevin; Mück-Lichtenfeld, Christian; Visscher, Lucas; Neugebauer, Johannes

    2015-06-14

    Kohn-Sham density-functional theory (DFT) within the local-density approximation (LDA) or the generalized-gradient approximation (GGA) is known to fail for the correct description of London dispersion interactions. Often, not even bound potential-energy surfaces are obtained for van der Waals complexes, unless special correction schemes are employed. In contrast to that, there has been some evidence for the fact that subsystem-based density functional theory produces interaction energies for weakly bound systems which are superior to Kohn-Sham DFT results without dispersion corrections. This is usually attributed to an error cancellation between the approximate exchange-correlation and non-additive kinetic-energy functionals employed in subsystem DFT. Here, we investigate the accuracy of subsystem DFT for weakly interacting systems in detail, paying special attention to the shape of the potential-energy surfaces (PESs). Our test sets include the extensive S22x5 and S66x8 data sets. Our results indicate that subsystem DFT PESs strongly vary depending on the functional. LDA results are usually quite good, but behave differently from their KS counterparts. GGA results from the popular Perdew-Wang (PW91) set of functionals produce PESs that are often, but not in general overbinding. Results from Becke-Perdew (BP86) GGAs, by contrast, show the typical problems known from the corresponding KS results. We provide some preliminary results for empirical corrections for both PW91 and BP86 in subsystem DFT.

  20. 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.

  1. Local and global low-regularity solutions to generalized Leray-alpha equations

    Directory of Open Access Journals (Sweden)

    Nathan Pennington

    2015-06-01

    Full Text Available It has recently become common to study approximating equations for the Navier-Stokes equation. One of these is the Leray-alpha equation, which regularizes the Navier-Stokes equation by replacing (in most locations the solution u with $(1-\\alpha^2\\Deltau$. Another is the generalized Navier-Stokes equation, which replaces the Laplacian with a Fourier multiplier with symbol of the form $-|\\xi|^\\gamma$ ($\\gamma=2$ is the standard Navier-Stokes equation, and recently in [16] Tao also considered multipliers of the form $-|\\xi|^\\gamma/g(|\\xi|$, where g is (essentially a logarithm. The generalized Leray-alpha equation combines these two modifications by incorporating the regularizing term and replacing the Laplacians with more general Fourier multipliers, including allowing for g terms similar to those used in [16]. Our goal in this paper is to obtain existence and uniqueness results with low regularity and/or non-L^2 initial data. We will also use energy estimates to extend some of these local existence results to global existence results.

  2. Cosmological self-tuning and local solutions in generalized Horndeski theories

    Science.gov (United States)

    Babichev, Eugeny; Esposito-Farèse, Gilles

    2017-01-01

    We study both the cosmological self-tuning and the local predictions (inside the Solar System) of the most general shift-symmetric beyond Horndeski theory. We first show that the cosmological self-tuning is generic in this class of theories: By adjusting a mass parameter entering the action, a large bare cosmological constant can effectively be reduced to a small observed one. Requiring then that the metric should be close enough to the Schwarzschild solution in the Solar System, to pass the experimental tests of general relativity, and taking into account the renormalization of Newton's constant, we select a subclass of models which presents all desired properties: It is able to screen a big vacuum energy density, while predicting an exact Schwarzschild-de Sitter solution around a static and spherically symmetric source. As a by-product of our study, we identify a general subclass of beyond Horndeski theory for which regular self-tuning black hole solutions exist, in the presence of a time-dependent scalar field. We discuss possible future development of the present work.

  3. Cosmological self-tuning and local solutions in generalized Horndeski theories

    CERN Document Server

    Babichev, Eugeny

    2016-01-01

    We study both the cosmological self-tuning and the local predictions (inside the Solar system) of the most general shift-symmetric beyond Horndeski theory. We first show that the cosmological self-tuning is generic in this class of theories: By adjusting a mass parameter entering the action, a large bare cosmological constant can be effectively reduced to a small observed one. Requiring then that the metric should be close enough to the Schwarzschild solution in the Solar system, to pass the experimental tests of general relativity, and taking into account the renormalization of Newton's constant, we select a subclass of models which presents all desired properties: It is able to screen a big vacuum energy density, while predicting an exact Schwarzschild-de Sitter solution around a static and spherically symmetric source. As a by-product of our study, we identify a general subclass of beyond Horndeski theory for which regular self-tuning black hole solutions exist, in presence of a time-dependent scalar field...

  4. Ensemble v-representable ab-initio density functional calculation of energy and spin in atoms: atest of exchange-correlation approximations

    CERN Document Server

    Kraisler, Eli; Kelson, Itzhak

    2010-01-01

    The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc) energy in density-functional theory. Atoms and ions for which the ground-state density is not pure-state v-representable, are treated as ensemble v- representable with fractional occupations of the Kohn-Sham system. A newly developed algorithm which searches over ensemble v-representable densities [E. Kraisler et al., Phys. Rev. A 80, 032115 (2009)] is employed in calculations. It is found that for many atoms the ionization energies obtained with the GGA are only modestly improved with respect to experimental data, as compared to the LSDA. However, even in those groups of atoms where the improvement is systematic, there remains a non-negligible difference with respect to the experiment. The ab-initio electronic configuration in the Kohn-Sham reference system does not always equ...

  5. 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.......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...... 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...

  6. A generalized multi-depot vehicle routing problem with replenishment based on LocalSolver

    Directory of Open Access Journals (Sweden)

    Ying Zhang

    2015-01-01

    Full Text Available In this paper, we consider the multi depot heterogeneous vehicle routing problem with time windows in which vehicles may be replenished along their trips. Using the modeling technique in a new-generation solver, we construct a novel formulation considering a rich series of constraint conditions and objective functions. Computation results are tested on an example comes from the real-world application and some cases obtained from the benchmark problems. The results show the good performance of local search method in the efficiency of replenishment system and generalization ability. The variants can be used to almost all kinds of vehicle routing problems, without much modification, demonstrating its possibility of practical use.

  7. Local well-posedness to inhomogeneous Ericksen-Leslie system with general Leslie stress tensor

    Science.gov (United States)

    Gong, Huajun; Li, Jinkai; Xu, Chen

    2017-02-01

    In this paper, we establish the local well-posedness of strong solutions to the Cauchy problem of the density-dependent liquid crystal system, with general Leslie stress tensor, in R^3. By using a biharmonic regularization argument, and making full use of the property of the intrinsic cancellation of the regularized system, we are able to overcome the difficulties caused by the high-order coupling terms, establish some appropriate a priori estimates, which are independent of the regularized parameter, and consequently obtain a strong solution to the original liquid crystal system, by letting the regularization parameter go to zero. The main advantage of the biharmonic regularization is that it does not destroy the property of the intrinsic cancellation of the original system.

  8. Circulatory levels of antioxidants and lipid peroxidation in Indian patients with generalized and localized vitiligo.

    Science.gov (United States)

    Khan, Rehan; Satyam, Abhigyan; Gupta, Somesh; Sharma, Vinod K; Sharma, Alpana

    2009-10-01

    Vitiligo is an acquired skin disease, characterized by white areas on the skin due to loss of functional melanocytes. The pathogenesis of the disease is still unclear. Published data show the involvement of oxidative stress in the pathophysiology of vitiligo. A total of 30 vitiligo patients and 30 healthy controls were included in this study. We estimated serum levels of malondialdehyde (MDA), vitamins E and C, total antioxidant activity and whole blood levels of superoxide dismutase (SOD) and glutathione peroxidase (GPx) in vitiligo patients and controls. We found significantly higher levels of MDA and significantly lower levels of SOD, GPx, vitamins C and E and total antioxidant activity in vitiligo patients compared with controls. This study is a maiden attempt to report on antioxidant parameters of both generalized/localized-type Indian vitiligo patients. Our results confirmed that oxidative stress may play an important role in the pathogenesis of vitiligo and cause melanocyte damage in vitiligo.

  9. Effects of the local resonance on the wave propagation in periodic frame structures: generalized Newtonian mechanics.

    Science.gov (United States)

    Chesnais, Céline; Boutin, Claude; Hans, Stéphane

    2012-10-01

    This work is devoted to the study of the wave propagation in infinite two-dimensional structures made up of the periodic repetition of frames. Such materials are highly anisotropic and, because of lack of bracing, can present a large contrast between the shear and compression deformabilities. Moreover, when the thickness to length ratio of the frame elements is small, these elements can resonate in bending at low frequencies when compressional waves propagate in the structure. The frame size being small compared to the wavelength of the compressional waves, the homogenization method of periodic discrete media is extended to situations with local resonance, and it is applied to identify the macroscopic behavior at the leading order. In particular, the local resonance in bending leads to an effective mass different from the real mass and to the generalization of the Newtonian mechanics at the macroscopic scale. Consequently, compressional waves become dispersive and frequency bandgaps occur. The physical origin of these phenomena at the microscopic scale is also presented. Finally, a method is proposed for the design of such materials.

  10. Generalized Einstein-Scalar-Maxwell theories and locally geometric U-folds

    CERN Document Server

    Lazaroiu, C I

    2016-01-01

    We give a global formulation of the coupling of four-dimensional scalar sigma models to Abelian gauge fields for the generalized situation when the "duality structure" of the Abelian gauge theory is described by a flat symplectic vector bundle $(\\mathcal{S},D,\\omega)$ defined over the scalar manifold $\\mathcal{M}$. The construction uses a taming of $(\\mathcal{S}, \\omega)$, which encodes globally the inverse gauge couplings and theta angles of the "twisted" Abelian gauge theory in a manner that makes no use of duality frames. We show that global solutions of the equations of motion of such models give classical locally geometric U-folds. We also describe the groups of duality transformations and scalar-electromagnetic symmetries arising in such models, which involve lifting isometries of $\\mathcal{M}$ to a particular class of flat automorphisms of the bundle $\\mathcal{S}$ and hence differ from expectations based on local analysis. The appropriate version of the Dirac quantization condition involves a discrete ...

  11. Generalized local-frame-transformation theory for excited species in external fields

    Science.gov (United States)

    Giannakeas, P.; Greene, Chris H.; Robicheaux, F.

    2016-07-01

    A rigorous theoretical framework is developed for a generalized local-frame-transformation theory (GLFT). The GLFT is applicable to the following systems: Rydberg atoms or molecules in an electric field and negative ions in any combination of electric and/or magnetic fields. A first test application to the photoionization spectra of Rydberg atoms in an external electric field demonstrates dramatic improvement over the first version of the local-frame-transformation theory developed initially by U. Fano [Phys. Rev. A 24, 619 (1981), 10.1103/PhysRevA.24.619] and D. A. Harmin [Phys. Rev. A 26, 2656 (1982), 10.1103/PhysRevA.26.2656]. This revised GLFT theory yields nontrivial corrections because it now includes the full on-shell Hilbert space without adopting the truncations in the original theory. Comparisons of the semianalytical GLFT Stark spectra with ab initio numerical simulations yield errors in the range of a few tens of MHz, an improvement over the original Fano-Harmin theory, whose errors are 10-100 times larger. Our analysis provides a systematic pathway to precisely describe the corresponding photoabsorption spectra that should be accurate enough to meet most modern experimental standards.

  12. Generalized local frame transformation theory for Rydberg atoms in external fields

    Science.gov (United States)

    Giannakeas, Panagiotis; Robicheaux, Francis; Greene, Chris H.

    2016-05-01

    In this work a rigorous theoretical framework is developed generalizing the local frame transformation theory (GLFT) and it is applied to the photoionization spectra of Rydberg atoms in an external electric field. The resulting development is compared with previous theoretical treatments, including the first version of local frame transformation theory, developed initially by Fano and Harmin. Our revised version of the theory yields non-trivial corrections because we now take into account the full Hilbert space on the energy shell without adopting truncations utilized by the original Fano-Harmin theory. The semi-analytical calculations from GLFT approach are compared with ab initio numerical simulations yielding errors of few tens of MHz whereas the errors in the original Fano-Harmin theory are one or two orders of magnitude larger. Our analysis provides a systematic pathway to precisely describe the corresponding photoabsorption spectra that should be accurate enough to meet modern experimental standards. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award numbers DE-SC0010545 (for PG and CHG) and DE-SC0012193 (for FR).

  13. Sociabilidad y poder local: los Bomberos Voluntarios de General Sarmiento (1945 -1983

    Directory of Open Access Journals (Sweden)

    Guadalupe Ballester

    2016-08-01

    Full Text Available Este artículo se enfoca en el funcionamiento de la Sociedad Cuerpo de Bomberos Voluntarios del ex partido bonaerense de General Sarmiento durante el período 1945 – 1983. Esa entidad ha ocupado un lugar de relevancia en la vida cotidiana de la localidad pero además fue un actor clave de las intricadas redes de poder local. Aquí se reconstruyen su surgimiento, desarrollo y las relaciones establecidas con otras instituciones y con el municipio. Se plantea que los vínculos institucionales y personales establecidos entre Bomberos y otros actores del poder local fueron la base del crecimiento de la entidad. La hipótesis que se propone es que la Sociedad B.V.G.S mantuvo un vínculo íntimo y nodal con el gobierno municipal, que fue uno de los principales sostenes económicos e institucionales de la entidad con independencia de los recambios de autoridades. Esta relación se vio complementada, especialmente durante los años setenta y ochenta, con lazos establecidos por Bomberos con la guarnición militar Campo de Mayo. A partir de este estudio de caso se espera contribuir a un mejor conocimiento de la controversial temática de la relación entre Estado y sociedad durante el pasado reciente argentino.

  14. Constructing diabatic states from adiabatic states: Extending generalized Mulliken-Hush to multiple charge centers with Boys localization

    Science.gov (United States)

    Subotnik, Joseph E.; Yeganeh, Sina; Cave, Robert J.; Ratner, Mark A.

    2008-12-01

    This article shows that, although Boys localization is usually applied to single-electron orbitals, the Boys method itself can be applied to many electron molecular states. For the two-state charge-transfer problem, we show analytically that Boys localization yields the same charge-localized diabatic states as those found by generalized Mulliken-Hush theory. We suggest that for future work in electron transfer, where systems have more than two charge centers, one may benefit by using a variant of Boys localization to construct diabatic potential energy surfaces and extract electronic coupling matrix elements. We discuss two chemical examples of Boys localization and propose a generalization of the Boys algorithm for creating diabatic states with localized spin density that should be useful for Dexter triplet-triplet energy transfer.

  15. Constructing diabatic states from adiabatic states: extending generalized Mulliken-Hush to multiple charge centers with boys localization.

    Science.gov (United States)

    Subotnik, Joseph E; Yeganeh, Sina; Cave, Robert J; Ratner, Mark A

    2008-12-28

    This article shows that, although Boys localization is usually applied to single-electron orbitals, the Boys method itself can be applied to many electron molecular states. For the two-state charge-transfer problem, we show analytically that Boys localization yields the same charge-localized diabatic states as those found by generalized Mulliken-Hush theory. We suggest that for future work in electron transfer, where systems have more than two charge centers, one may benefit by using a variant of Boys localization to construct diabatic potential energy surfaces and extract electronic coupling matrix elements. We discuss two chemical examples of Boys localization and propose a generalization of the Boys algorithm for creating diabatic states with localized spin density that should be useful for Dexter triplet-triplet energy transfer.

  16. Localized Pulsating Solutions of the Generalized Complex Cubic-Quintic Ginzburg-Landau Equation

    Directory of Open Access Journals (Sweden)

    Ivan M. Uzunov

    2014-01-01

    Full Text Available We study the dynamics of the localized pulsating solutions of generalized complex cubic-quintic Ginzburg-Landau equation (CCQGLE in the presence of intrapulse Raman scattering (IRS. We present an approach for identification of periodic attractors of the generalized CCQGLE. Using ansatz of the travelling wave and fixing some relations between the material parameters, we derive the strongly nonlinear Lienard-Van der Pol equation for the amplitude of the nonlinear wave. Next, we apply the Melnikov method to this equation to analyze the possibility of existence of limit cycles. For a set of fixed parameters we show the existence of limit cycle that arises around a closed phase trajectory of the unperturbed system and prove its stability. We apply the Melnikov method also to the equation of Duffing-Van der Pol oscillator used for the investigation of the influence of the IRS on the bandwidth limited amplification. We prove the existence and stability of a limit cycle that arises in a neighborhood of a homoclinic trajectory of the corresponding unperturbed system. The condition of existence of the limit cycle derived here coincides with the relation between the critical value of velocity and the amplitude of the solitary wave solution (Uzunov, 2011.

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

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Xiu-Fang; Chen, Zeng-Ping, E-mail: zpchen2002@hotmail.com; Cui, Yin-Yin; Hu, Yuan-Liang; Yu, Ru-Qin

    2016-05-19

    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{sub GRP}) with a view to simplify the design of PEBBLEs and hence further extend their application potentials. The effectiveness of QFM{sub GRP} has been tested on the quantitative determination of free Ca{sup 2+} in both simulated and real turbid media using a Ca{sup 2+} sensitive PEBBLE nanosensor encapsulating Rhod-2 and eosin B inside the micropores of stable polyacrylamide matrix. Experimental results demonstrated that QFM{sub GRP} could realize precise and accurate quantification of free Ca{sup 2+} in turbid samples, even though there is serious overlapping between the fluorescence excitation peaks of eosin B and Ca{sup 2+} bound Rhod-2. The average relative predictive error value of QFM{sub 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{sup 2+} bound Rhod-2 and eosin B. The recovery rates of QFM{sub 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

  18. 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.).

  19. Exploiting the locality of periodic subsystem density-functional theory: efficient sampling of the Brillouin zone

    Science.gov (United States)

    Genova, Alessandro; Pavanello, Michele

    2015-12-01

    In order to approximately satisfy the Bloch theorem, simulations of complex materials involving periodic systems are made {{n}\\text{k}} times more complex by the need to sample the first Brillouin zone at {{n}\\text{k}} points. By combining ideas from Kohn-Sham density-functional theory (DFT) and orbital-free DFT, for which no sampling is needed due to the absence of waves, subsystem DFT offers an interesting middle ground capable of sizable theoretical speedups against Kohn-Sham DFT. By splitting the supersystem into interacting subsystems, and mapping their quantum problem onto separate auxiliary Kohn-Sham systems, subsystem DFT allows an optimal topical sampling of the Brillouin zone. We elucidate this concept with two proof of principle simulations: a water bilayer on Pt[1 1 1]; and a complex system relevant to catalysis—a thiophene molecule physisorbed on a molybdenum sulfide monolayer deposited on top of an α-alumina support. For the latter system, a speedup of 300% is achieved against the subsystem DTF reference by using an optimized Brillouin zone sampling (600% against KS-DFT).

  20. Reaction of cells to local, regional, and general low-intensive laser irradiation

    Science.gov (United States)

    Baibekov, Iskander M.; Kasymov, A. S.; Musaev, Erkin S.; Vorojeikin, V. M.; Artikov, S. N.

    1993-07-01

    Local influence of low intensive laser irradiation (LILI) of Helium-Neon (HNL), Copper vapor (CVL), Nitrogen (UVL) and Arsenic Gallium (AGL) lasers cause stimulation of processes of physiological and reparative regeneration in intact skin, and mucous membrane of stomach and duodenum, dermatome wounds and gastroduodenal ulcers. Structural bases of these effects are the acceleration of cell proliferation and differentiation and also the activation of intracellular structures and intensification of cell secretion. Regional influence of the pointed types of LILI on hepar in cirrhosis and hepatitis causes decreasing of the inflammatory and cirrhotic changes. After endo- and exo-vascular laser irradiations of blood the decreasing of the number of pathological forms of erythrocytes and the increasing of their catalase activity, are indicated. General (total) laser irradiation of the organism--laser shower, increases the bone marrow cells proliferation, especially myeloid series. It is accompanied with acceleration of their differentiation and migration in circulation. It was revealed, that HNL to a considerable extent influences the epithelial cells and CVL the connective tissue cells. UVL increases the amount of microorganisms on cell surfaces (membrane bound microorganisms). Regional irradiation of the LILI causes both direct and indirect influence of cells. Structural changes of bone marrow cells and gut mucous membrane cells indicate intersystemic interaction.

  1. Locally-rotationally-symmetric Bianchi type-V cosmology in general relativity

    Indian Academy of Sciences (India)

    C P Singh

    2009-02-01

    A spatially homogeneous locally-rotationally-symmetric (LRS) Bianchi type-V cosmological model is considered with a perfect fluid in general relativity. We present two types of cosmologies (power-law and exponential forms) by using a law of variation for the mean Hubble parameter that yields a constant value for the deceleration parameter. We discuss the physical properties of the non-flat and flat models in each cosmology. Exact solutions that correspond to singular and non-singular models are presented. In a generic situation, models can be interpolated between different phases of the Universe. We find that a constant value for the deceleration parameter is reasonable for a description of different phases of the Universe. We arrive at the conclusion that the Universe decelerates when the value of the deceleration parameter is positive whereas it accelerates when the value is negative. The dynamical behaviours of the solutions and kinematical parameters like expansion, shear and the anisotropy parameter are discussed in detail in each section. Exact expressions for look-back time, luminosity distance and event horizon vs. redshift are derived and their significances are discussed in some detail. It has been observed that the solutions are compatible with the results of recent observations.

  2. General Approach to Quantum Channel Impossibility by Local Operations and Classical Communication

    Science.gov (United States)

    Cohen, Scott M.

    2017-01-01

    We describe a general approach to proving the impossibility of implementing a quantum channel by local operations and classical communication (LOCC), even with an infinite number of rounds, and find that this can often be demonstrated by solving a set of linear equations. The method also allows one to design a LOCC protocol to implement the channel whenever such a protocol exists in any finite number of rounds. Perhaps surprisingly, the computational expense for analyzing LOCC channels is not much greater than that for LOCC measurements. We apply the method to several examples, two of which provide numerical evidence that the set of quantum channels that are not LOCC is not closed and that there exist channels that can be implemented by LOCC either in one round or in three rounds that are on the boundary of the set of all LOCC channels. Although every LOCC protocol must implement a separable quantum channel, it is a very difficult task to determine whether or not a given channel is separable. Fortunately, prior knowledge that the channel is separable is not required for application of our method.

  3. 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

  4. The Local Balances of Vorticity and Heat for Blocking Anticyclones in a Spectral General Circulation Model.

    Science.gov (United States)

    Mullen, Steven L.

    1986-07-01

    Blocking anticyclones that appear in perpetual January simulations of a spectral general circulation model are examined. Blocks in three geographical regions are studied: the North Pacific, the North Atlantic and western North America. Local time-averaged balances of vorticity and heat are evaluated for composite cases of blocking. The following common relationships emerged from these budgets.The time-mean divergence term is, in general, a flat-order term in the vorticity balance throughout the troposphere and its pattern over severe orography is closely related to the underlying topography. Above the surface layer, the horizontal advection of time-mean absolute vorticity by the mean wind mainly balances the divergence term with the net effect of the time-mean vorticity forcing being a tendency for the blocking pattern to propagate downstream. The transient eddy vorticity transports act to shift the block upstream and hence they mainly offset the downstream tendency due to the time-mean flow; the magnitude of the eddy vorticity term is typically one-third to one-half that of the divergence or advection terms alone. Frictional dissipation is negligible everywhere except near the ground where it primarily offsets the divergence term.The horizontal advection of the time-mean temperature field by the mean wind throughout the troposphere is a first-order term in the beat balance and is mainly responsible for maintaining the block's thermal perturbations; it is predominately balanced by adiabatic heating in the free troposphere and by diabatic heating near the surface. Transient eddy heat transports act to dissipate the block's thermal perturbations at all levels, while diabatic heating does not exhibit a systematic relationship with the temperature field at any level.A quasi-geostrophic diagnosis of the ageostrophic motion field suggests that dynamical processes which strongly affect the vorticity balance may be more important to the maintenance of model blocks than

  5. Accessing Many-Body Localized States through the Generalized Gibbs Ensemble

    Science.gov (United States)

    Inglis, Stephen; Pollet, Lode

    2016-09-01

    We show how the thermodynamic properties of large many-body localized systems can be studied using quantum Monte Carlo simulations. We devise a heuristic way of constructing local integrals of motion of high quality, which are added to the Hamiltonian in conjunction with Lagrange multipliers. The ground state simulation of the shifted Hamiltonian corresponds to a high-energy state of the original Hamiltonian in the case of exactly known local integrals of motion. The inevitable mixing between eigenstates as a consequence of nonperfect integrals of motion is weak enough such that the characteristics of many-body localized systems are not averaged out, unlike the standard ensembles of statistical mechanics. Our method paves the way to study higher dimensions and indicates that a fully many-body localized phase in 2D, where (nearly) all eigenstates are localized, is likely to exist.

  6. Accessing many-body localized states through the Generalized Gibbs Ensemble

    OpenAIRE

    Inglis, Stephen; Pollet, Lode

    2016-01-01

    We show how the thermodynamic properties of large many-body localized systems can be studied using quantum Monte Carlo simulations. To this end we devise a heuristic way of constructing local integrals of motion of very high quality, which are added to the Hamiltonian in conjunction with Lagrange multipliers. The ground state simulation of the shifted Hamiltonian corresponds to a high-energy state of the original Hamiltonian in case of exactly known local integrals of motion. We can show that...

  7. 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

  8. Influence of local mucosal anesthesia combined with non tracheal intubation general anesthesia on EMR patients' intra-operative serum indexes

    Institute of Scientific and Technical Information of China (English)

    Sheng-Yong Liang

    2015-01-01

    Objective:To analyze the influence of local mucosal anesthesia combined with non tracheal intubation general anesthesia on EMR patients’ intra-operative serum indexes.Methods: 162 patients who received EMR from September 2013 to September 2014 in our hospital were enrolled and randomly divided into the observation group, including 81 cases, who received local mucosal anesthesia combined with non tracheal intubation general anesthesia, and the control group, including 81 cases, who received local mucosal anesthesia combined with routine tracheal intubation general anesthesia. Then inflammation index, stress index and immune index, etc were compared.Results:1) after general anesthesia, serum cytokine levels of IL-23, IL-32, PCT,β-EP and TNF-α, etc of the observation group were all significantly lower than those of the control group(P<0.05); 2) after general anesthesia, serum cytokine levels of COR, ET, TH and Ins, etc of the observation group were significantly lower than those of the control group(P<0.05); 3) after general anesthesia, serum levels of sICAM 1, CD11b, CD18 and CD20 of the observation group were lower than those of the control group; CD56 level was higher than that of the control group(P<0.05).Conclusion:Local mucosal anesthesia combined with non tracheal intubation general anesthesia provides sufficient anesthetic depth for EMR patients, and at the same time, can effectively reduce intra-operative systemic inflammatory response and stress response and contribute to the protection of body's immune function.

  9. Generalized Mari\\~{n}o-Vafa Formula and Local Gromov-Witten Theory of Orbi-curves

    CERN Document Server

    Zong, Zhengyu

    2011-01-01

    We prove a generalized Mari\\~{n}o-Vafa formula for Hodge integrals over $\\Mbar_{g, \\gamma-\\mu}(\\cB G)$ with $G$ an arbitrary finite abelian group. Then we use this formula to study the local Gromov-Witten theory of an orbi-curve with cyclic stack points in a Calabi-Yau three-orbifold.

  10. [Agreements Between Syracuse University and Syracuse University Employees' Union, Local 200 of the General Service Employees' International Union.

    Science.gov (United States)

    Syracuse Univ., NY.

    Contained in this document are three labor contracts made by and between Syracuse University and Local 200 General Services Employees' Union, Service Employees' International Union, AFL-CIO. The purpose of the agreements is to promote and maintain good relations between the university, the union, and the employees represented by the union and to…

  11. 7 CFR 361.2 - Preemption of State and local laws; general restrictions on the importation of seed and screenings.

    Science.gov (United States)

    2010-01-01

    ... restrictions on the importation of seed and screenings. 361.2 Section 361.2 Agriculture Regulations of the... IMPORTATION OF SEED AND SCREENINGS UNDER THE FEDERAL SEED ACT § 361.2 Preemption of State and local laws; general restrictions on the importation of seed and screenings. (a) The regulations in this part...

  12. Anesthetic strategy during endovascular therapy: General anesthesia or conscious sedation? (GOLIATH - General or Local Anesthesia in Intra Arterial Therapy) A single-center randomized trial

    DEFF Research Database (Denmark)

    Simonsen, Claus Z; Sørensen, Leif H; Juul, Niels

    2016-01-01

    RATIONALE: Endovascular therapy after acute ischemic stroke due to large vessel occlusion is now standard of care. There is equipoise as to what kind of anesthesia patients should receive during the procedure. Observational studies suggest that general anesthesia is associated with worse outcomes...... compared to conscious sedation. However, the findings may have been biased. Randomized clinical trials are needed to determine whether the choice of anesthesia may influence outcome. AIM AND HYPOTHESIS: The objective of GOLIATH (General or Local Anestesia in Intra Arterial Therapy) is to examine whether....... Patients with acute ischemic stroke, scheduled for endovascular therapy, are randomized to receive either general anesthesia or conscious sedation. STUDY OUTCOMES: The primary outcome measure is infarct growth after 48-72 h (determined by serial diffusion-weighted magnetic resonance imaging). Secondary...

  13. Intersection local times of independent Brownian motions as generalized white noise functionals

    OpenAIRE

    Albeverio, Sergio; Oliveira, Maria João; Streit, Ludwig

    2001-01-01

    The original publication is available at http://www.springerlink.com/content/14jtbl19nh37ggtx/fulltext.pdf A "chaos expansion" of the intersection local time functional of two independent Brownian motions in Rd is given. The expansion is in terms of normal products of white noise (corresponding to multiple Wiener integrals). As a consequence of the local structure of the normal products, the kernel functions in the expansion are explicitly given and exhibit clearly the dimension depende...

  14. 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.

  15. General properties of the n-point functions in local quantum field theory

    CERN Document Server

    Epstein, H; Stora, Raymond Félix

    1976-01-01

    One of the most satisfactory aspects of relativistic local quantum field theory is the asymptotic theory of Haag and Ruelle: starting from a few simple hypotheses (locality, relativistic invariance, and spectrum, including the explicit exclusion of zero-mass states) the existence of the scattering operator S and of scattering amplitudes is established: these amplitudes can then be expressed through the 'reduction formulae' of L.S.Z. (rigorously proved in the framework of the Haag-Ruelle theory by Hepp for Wightman fields, and by Araki for bounded local observables) as the restrictions to the mass-shell of the Fourier transforms of (amputated) chronological functions. The latter, through the interplay of locality and spectrum, can be shown to be boundary values of certain analytic functions (Green functions), and this is the origin of analyticity properties of the scattering amplitudes. The purpose of these lectures is to set the scene for the study of such analyticity properties by giving a description of the...

  16. On the Consequences of Retaining the General Validity of Locality in Physical Theory

    CERN Document Server

    De Baere, W

    2005-01-01

    The empirical validity of the locality (LOC) principle of relativity is used to argue in favour of a local hidden variable theory (HVT) for individual quantum processes. It is shown that such a HVT may reproduce the statistical predictions of quantum mechanics (QM), provided the reproducibility of initial hidden variable states is limited. This means that in a HVT limits should be set to the validity of the notion of counterfactual definiteness (CFD). This is supported by the empirical evidence that past, present, and future are basically distinct. Our argumentation is contrasted with a recent one by Stapp resulting in the opposite conclusion, i.e. nonlocality or the existence of faster-than-light influences. We argue that Stapp's argumentation still depends in an implicit, but crucial, way on both the notions of hidden variables and of CFD. In addition, some implications of our results for the debate between Bohr and Einstein, Podolsky and Rosen are discussed.

  17. An introduction to local Black Hole horizons in the 3+1 approach to General Relativity

    CERN Document Server

    Jaramillo, José Luis

    2011-01-01

    We present an introduction to dynamical trapping horizons as quasi-local models for black hole horizons, from the perspective of an Initial Value Problem approach to the construction of generic black hole spacetimes. We focus on the geometric and structural properties of these horizons aiming, as a main application, at the numerical evolution and analysis of black hole spacetimes in astrophysical scenarios. In this setting, we discuss their dual role as an "a priori" ingredient in certain formulations of Einstein equations and as an "a posteriori" tool for the diagnosis of dynamical black hole spacetimes. Complementary to the first-principles discussion of quasi-local horizon physics, we place an emphasis on the "rigidity" properties of these hypersurfaces and their role as privileged geometric probes into near-horizon strong-field spacetime dynamics.

  18. The brand equity of the Lib Dems in the 2010 \\ud general election: A national and local perspective

    OpenAIRE

    Smith, G; Spotswood, F.

    2013-01-01

    This paper considers the Liberal Democrat party as a brand, using appropriate branding concepts to analyse the fortunes of the party during the 2010 General Election. It explains Nick Clegg as a key influence on the brand’s image nationally (the party leader as national brand spokesperson) and how the national image was moderated by Jeremy Browne (the focal constituency candidate and local brand spokesperson). The analysis then considers the effect of the subsequent Coalition Government (with...

  19. On principally generated Q-modules in general, and skew local homeomorphisms in particular

    CERN Document Server

    Heymans, Hans

    2008-01-01

    Ordered sheaves on a small quantaloid Q have been defined in terms of Q-enriched categorical structures; they form a locally ordered category Ord(Q). It has previously been shown by the second author that the "free-cocompletion'' KZ-doctrine on Ord(Q) has Mod(Q), the quantaloid of Q-modules, as category of Eilenberg-Moore algebras. In the first part of this paper we apply Q-enriched category theory, particularly the theory of totally algebraic cocomplete Q-categories as developed by the second author, to give an intrinsic description of the Kleisli algebras: we call them the 'locally principally generated Q-modules'. We deduce that Ord(Q) is biequivalent to the 2-category of locally principally generated Q-modules and left adjoint module morphisms between them, and thus provide a rephrasing of the notion of ordered sheaf on Q in terms of the possibly more familiar Q-modules. Several examples are briefly discussed, but one particularly important example is worked out in full detail in the second part of this p...

  20. Generalized Donaldson-Thomas Invariants of 2-Dimensional sheaves on local P^2

    DEFF Research Database (Denmark)

    Gholampour, Amin; Sheshmani, Artan

    2013-01-01

    Let X be the total space of the canonical bundle of P^2. We study the generalized Donaldson-Thomas invariants, defined in the work of Joyce-Song, of the moduli spaces of the 2-dimensional Gieseker semistable sheaves on X with first Chern class equal to k times the class of the zero section of X...

  1. Pediatric generalized joint hypermobility with and without musculoskeletal complaints : A localized or systemic disorder?

    NARCIS (Netherlands)

    Engelbert, RHH; Bank, RA; Sakkers, RJB; Helders, PJM; Beemer, FA; Uiterwaal, CSPM

    2003-01-01

    Objectives. Children with generalized hypermobility of the joints and musculoskeletal complaints frequently visit pediatric clinics, but many show no currently known collagen or other possibly related diseases. Whether the symptoms are confined to the musculoskeletal system is unknown. We assessed w

  2. Electron and Positron State in Layered Nanostructures «Metal – Insulator»

    Directory of Open Access Journals (Sweden)

    А.V. Babich

    2016-11-01

    Full Text Available Within the framework of modified method of Kohn-Sham and stable jelly model with taking into account image forces and conduction band profiles of the dielectric self-consistent calculations of potential profiles, and the work functions, the Schottky barriers for asymmetric metal dielectric film systems in which insulators on both sides of the metal nanofilms are different were done. Dielectric environment generally leads to negative changes in the electron work function and surface energy. In view of the conduction band of the dielectric (solid inert gases, dimensional effects, the impact of effective mass to energy and positron annihilation characteristics in layered structures with self-consistent hybrid potential profiles, which built in the local density approximation and crosslinked with image potentials were investigated. The possibility of localization of positronium atoms in nanosandvich is discussed. Comparison with the experiments were done.

  3. Surgical anatomy of the orbital region, local anesthesia and general considerations.

    Science.gov (United States)

    Actis, A G; Actis, G; Fea, A; De Sanctis, U; Rolle, T; Grignolo, F M

    2013-12-01

    Orbital region may be divided into four sectors: medial canthus, lateral canthus, lower lid and upper lid. A vertical section of a lid shows 5 layers: skin, subcutaneous tissue with orbicularis muscle, fibrous layer (tarsus-aponeurosis), plain fibers muscle layer (Muller's), conjunctiva. The first two layers form the "anterior lamella" and the other ones the "posterior lamella", divided by the grey line. In this review Authors describe with all details the orbital region and the eyelid layers, considering the most important concepts for surgery. Finally they resume basics of local anesthesia in ophthalmoplastic surgery.

  4. Theory of non-local point transformations - Part 2: General form and Gedanken experiment

    CERN Document Server

    Tessarotto, Massimo

    2016-01-01

    The problem is posed of further extending the axiomatic construction proposed in Part 1 for non-local point transformations mapping in each other different curved space times. The new transformations apply to curved space times when expressed in arbitrary coordinate systems. It is shown that the solution permits to achieve an ideal (Gedanken) experiment realizing a suitable kind of phase-space transformation on point-particle classical dynamical systems. Applications of the theory are discussed both for diagonal and non-diagonal metric tensors.

  5. Where is the electrostatic self-energy localized in general relativity?

    CERN Document Server

    Barcelo, Carlos

    2011-01-01

    We discuss an alternative way of prescribing the spacetime geometry associated with a non-radiating distribution of charged matter. It is based on the possibility that the electrostatic self-energy does not reside on the Coulombian field but in a matter pressure term of electromagnetic origin localized at the sources. We work out completely the well controlled spherically symmetric case, questioning the realization of Reissner-Nordstrom geometry in nature. Finally, we sketch an experiment that could distinguish between the standard and the alternative scenario.

  6. Local Anesthesia Combined With Sedation Compared With General Anesthesia for Ambulatory Operative Hysteroscopy

    DEFF Research Database (Denmark)

    Brix, Lone Dragnes; Thillemann, Theis Muncholm; Nikolajsen, Lone

    2016-01-01

    anesthesia combined with sedation (group LA + S; n = 76) or general anesthesia (group GA; n = 77). Primary outcome was the worst pain intensity score in the postanesthesia care unit (PACU) rated by the patients on a numerical rating scale. FINDING: Data from 144 patients were available for analysis (LA + S...... was shorter (P anesthesia with sedation can be recommended as a first choice anesthetic technique for operative ambulatory hysteroscopy....

  7. Activation and inactivation of thyroid hormone by deiodinases: local action with general consequences.

    Science.gov (United States)

    Gereben, B; Zeöld, A; Dentice, M; Salvatore, D; Bianco, A C

    2008-02-01

    The thyroid hormone plays a fundamental role in the development, growth, and metabolic homeostasis in all vertebrates by affecting the expression of different sets of genes. A group of thioredoxin fold-containing selenoproteins known as deiodinases control thyroid hormone action by activating or inactivating the precursor molecule thyroxine that is secreted by the thyroid gland. These pathways ensure regulation of the availability of the biologically active molecule T3, which occurs in a time-and tissue-specific fashion. In addition, because cells and plasma are in equilibrium and deiodination affects central thyroid hormone regulation, these local deiodinase-mediated events can also affect systemic thyroid hormone economy, such as in the case of non-thyroidal illness. Heightened interest in the field has been generated following the discovery that the deiodinases can be a component in both the Sonic hedgehog signaling pathway and the TGR-5 signaling cascade, a G-protein-coupled receptor for bile acids. These new mechanisms involved in deiodinase regulation indicate that local thyroid hormone activation and inactivation play a much broader role than previously thought.

  8. Brownian localization: A generalized coupling model yielding a nonergodic Langevin equation description

    Institute of Scientific and Technical Information of China (English)

    Liu Jian; Wang Hai-Yan; Bao Jing-Dong

    2013-01-01

    A minimal system-plus-reservoir model yielding a nonergodic Langevin equation is proposed,which originates from the cubic-spectral density of environmental oscillators and momentum-dependent coupling.This model allows ballistic diffusion and classical localization simultaneously,in which the fluctuation-dissipation relation is still satisfied but the Khinchin theorem is broken.The asymptotical equilibrium for a nonergodic system requires the initial thermal equilibrium,however,when the system starts from nonthermal conditions,it does not approach the equilibration even though a nonlinear potential is used to bound the particle,this can be confirmed by the zeroth law of thermodynamics.In the dynamics of Brownian localization,due to the memory damping function inducing a constant term,our results show that the stationary distribution of the system depends on its initial preparation of coordinate rather than momentum.The coupled oscillator chain with a fixed end boundary acts as a heat bath,which has long been used in studies of collinear atom/solid-surface scattering and lattice vibration,we investigate this problem from the viewpoint of nonergodicity.

  9. Anesthetic strategy during endovascular therapy: General anesthesia or conscious sedation? (GOLIATH - General or Local Anesthesia in Intra Arterial Therapy) A single-center randomized trial.

    Science.gov (United States)

    Simonsen, Claus Z; Sørensen, Leif H; Juul, Niels; Johnsen, Søren P; Yoo, Albert J; Andersen, Grethe; Rasmussen, Mads

    2016-12-01

    Endovascular therapy after acute ischemic stroke due to large vessel occlusion is now standard of care. There is equipoise as to what kind of anesthesia patients should receive during the procedure. Observational studies suggest that general anesthesia is associated with worse outcomes compared to conscious sedation. However, the findings may have been biased. Randomized clinical trials are needed to determine whether the choice of anesthesia may influence outcome. The objective of GOLIATH (General or Local Anestesia in Intra Arterial Therapy) is to examine whether the choice of anesthetic regime during endovascular therapy for acute ischemic stroke influence patient outcome. Our hypothesis is that that conscious sedation is associated with less infarct growth and better functional outcome. GOLIATH is an investigator-initiated, single-center, randomized study. Patients with acute ischemic stroke, scheduled for endovascular therapy, are randomized to receive either general anesthesia or conscious sedation. The primary outcome measure is infarct growth after 48-72 h (determined by serial diffusion-weighted magnetic resonance imaging). Secondary outcomes include 90-day modified Rankin Scale score, time parameters, blood pressure variables, use of vasopressors, procedural and anesthetic complications, success of revascularization, radiation dose, and amount of contrast media. Choice of anesthesia may influence outcome in acute ischemic stroke patients undergoing endovascular therapy. The results from this study may guide future decisions regarding the optimal anesthetic regime for endovascular therapy. In addition, this study may provide preliminary data for a multicenter randomized trial. © 2016 World Stroke Organization.

  10. Generalized Donaldson-Thomas Invariants of 2-Dimensional sheaves on local P^2

    CERN Document Server

    Gholampour, Amin

    2013-01-01

    Let X be the total space of the canonical bundle of P^2. We study the generalized Donaldson-Thomas invariants, defined in the work of Joyce-Song, of the moduli spaces of the 2-dimensional Gieseker semistable sheaves on X with first Chern class equal to k times the class of the zero section of X. When k=1, 2 or 3, and semistability implies stability, we express the invariants in terms of known modular forms. We prove a combinatorial formula for the invariants when k=2 in the presence of the strictly semistable sheaves, and verify the BPS integrality conjecture of Joyce-Song in some cases.

  11. 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.

  12. Educational impact of using smartphones for clinical communication on general medicine: more global, less local.

    Science.gov (United States)

    Wu, Robert C; Tzanetos, Katina; Morra, Dante; Quan, Sherman; Lo, Vivian; Wong, Brian M

    2013-07-01

    Medical trainees increasingly use smartphones in their clinical work. Similar to other information technology implementations, smartphone use can result in unintended consequences. This study aimed to examine the impact of smartphone use for clinical communication on medical trainees' educational experiences. Qualitative research methodology using interview data, ethnographic data, and analysis of e-mail messages. We analyzed the interview transcripts, ethnographic data, and e-mails by applying a conceptual framework consisting of 5 educational domains. Smartphone use increased connectedness and resulted in a high level of interruptions. These 2 factors impacted 3 discrete educational domains: supervision, teaching, and professionalism. Smartphone use increased connectedness to supervisors and may improve supervision, making it easier for supervisors to take over but can limit autonomy by reducing learner decision making. Teaching activities may be easier to coordinate, but smartphone use interrupted learners and reduced teaching effectiveness during these sessions. Finally, there may be professionalism issues in relation to how residents use smartphones during encounters with patients and health professionals and in teaching sessions. We summarized the impact of a rapidly emerging information technology-smartphones-on the educational experience of medical trainees. Smartphone use increase connectedness and allow trainees to be more globally available for patient care but creates interruptions that cause trainees to be less present in their local interactions with staff during teaching sessions. Educators should be aware of these findings and need to develop curriculum to address the negative impacts of smartphone use in the clinical training environment. © 2013 Society of Hospital Medicine.

  13. Derivation of a non-local interfacial Hamiltonian for short-ranged wetting: II. General diagrammatic structure

    Science.gov (United States)

    Parry, A. O.; Rascón, C.; Bernardino, N. R.; Romero-Enrique, J. M.

    2007-10-01

    In our first paper, we showed how a non-local effective Hamiltonian for short-ranged wetting may be derived from an underlying Landau-Ginzburg-Wilson model. Here, we combine the Green's function method with standard perturbation theory to determine the general diagrammatic form of the binding potential functional beyond the double-parabola approximation for the Landau-Ginzburg-Wilson bulk potential. The main influence of cubic and quartic interactions is simply to alter the coefficients of the double parabola-like zigzag diagrams and also to introduce curvature and tube-interaction corrections (also represented diagrammatically), which are of minor importance. Non-locality generates effective long-ranged many-body interfacial interactions due to the reflection of tube-like fluctuations from the wall. Alternative wall boundary conditions (with a surface field and enhancement) and the diagrammatic description of tricritical wetting are also discussed.

  14. Derivation of a non-local interfacial Hamiltonian for short-ranged wetting: II. General diagrammatic structure

    Energy Technology Data Exchange (ETDEWEB)

    Parry, A O [Department of Mathematics, Imperial College London, London SW7 2BZ (United Kingdom); Rascon, C [Grupo Interdisciplinar de Sistemas Complejos (GISC), Departamento de Matematicas, Universidad Carlos III de Madrid, 28911 Leganes (Madrid) (Spain); Bernardino, N R [Department of Mathematics, Imperial College London, London SW7 2BZ (United Kingdom); Romero-Enrique, J M [Departamento de Fisica Atomica, Molecular y Nuclear, Universidad de Sevilla, Apartado de Correos 1065, 41080 Seville (Spain)

    2007-10-17

    In our first paper, we showed how a non-local effective Hamiltonian for short-ranged wetting may be derived from an underlying Landau-Ginzburg-Wilson model. Here, we combine the Green's function method with standard perturbation theory to determine the general diagrammatic form of the binding potential functional beyond the double-parabola approximation for the Landau-Ginzburg-Wilson bulk potential. The main influence of cubic and quartic interactions is simply to alter the coefficients of the double parabola-like zigzag diagrams and also to introduce curvature and tube-interaction corrections (also represented diagrammatically), which are of minor importance. Non-locality generates effective long-ranged many-body interfacial interactions due to the reflection of tube-like fluctuations from the wall. Alternative wall boundary conditions (with a surface field and enhancement) and the diagrammatic description of tricritical wetting are also discussed.

  15. Local versus Generalized Phenotypes in Two Sympatric Aurelia Species: Understanding Jellyfish Ecology Using Genetics and Morphometrics.

    Science.gov (United States)

    Chiaverano, Luciano M; Bayha, Keith W; Graham, William M

    2016-01-01

    For individuals living in environmentally heterogeneous environments, a key component for adaptation and persistence is the extent of phenotypic differentiation in response to local environmental conditions. In order to determine the extent of environmentally induced morphological variation in a natural population distributed along environmental gradients, it is necessary to account for potential genetic differences contributing to morphological differentiation. In this study, we set out to quantify geographic morphological variation in the moon jellyfish Aurelia exposed at the extremes of a latitudinal environmental gradient in the Gulf of Mexico (GoM). We used morphological data based on 28 characters, and genetic data taken from mitochondrial cytochrome oxidase I (COI) and nuclear internal transcribed spacer 1 (ITS-1). Molecular analyses revealed the presence of two genetically distinct species of Aurelia co-occurring in the GoM: Aurelia sp. 9 and Aurelia c.f. sp. 2, named for its divergence from (for COI) and similarity to (for ITS-1) Aurelia sp. 2 (Brazil). Neither species exhibited significant population genetic structure between the Northern and the Southeastern Gulf of Mexico; however, they differed greatly in the degree of geographic morphological variation. The morphology of Aurelia sp. 9 exhibited ecophenotypic plasticity and varied significantly between locations, while morphology of Aurelia c.f. sp. 2 was geographically invariant (i.e., canalized). The plastic, generalist medusae of Aurelia sp. 9 are likely able to produce environmentally-induced, "optimal" phenotypes that confer high relative fitness in different environments. In contrast, the non-plastic generalist individuals of Aurelia c.f. sp. 2 likely produce environmentally-independent phenotypes that provide the highest fitness across environments. These findings suggest the two Aurelia lineages co-occurring in the GoM were likely exposed to different past environmental conditions (i

  16. Local versus Generalized Phenotypes in Two Sympatric Aurelia Species: Understanding Jellyfish Ecology Using Genetics and Morphometrics.

    Directory of Open Access Journals (Sweden)

    Luciano M Chiaverano

    Full Text Available For individuals living in environmentally heterogeneous environments, a key component for adaptation and persistence is the extent of phenotypic differentiation in response to local environmental conditions. In order to determine the extent of environmentally induced morphological variation in a natural population distributed along environmental gradients, it is necessary to account for potential genetic differences contributing to morphological differentiation. In this study, we set out to quantify geographic morphological variation in the moon jellyfish Aurelia exposed at the extremes of a latitudinal environmental gradient in the Gulf of Mexico (GoM. We used morphological data based on 28 characters, and genetic data taken from mitochondrial cytochrome oxidase I (COI and nuclear internal transcribed spacer 1 (ITS-1. Molecular analyses revealed the presence of two genetically distinct species of Aurelia co-occurring in the GoM: Aurelia sp. 9 and Aurelia c.f. sp. 2, named for its divergence from (for COI and similarity to (for ITS-1 Aurelia sp. 2 (Brazil. Neither species exhibited significant population genetic structure between the Northern and the Southeastern Gulf of Mexico; however, they differed greatly in the degree of geographic morphological variation. The morphology of Aurelia sp. 9 exhibited ecophenotypic plasticity and varied significantly between locations, while morphology of Aurelia c.f. sp. 2 was geographically invariant (i.e., canalized. The plastic, generalist medusae of Aurelia sp. 9 are likely able to produce environmentally-induced, "optimal" phenotypes that confer high relative fitness in different environments. In contrast, the non-plastic generalist individuals of Aurelia c.f. sp. 2 likely produce environmentally-independent phenotypes that provide the highest fitness across environments. These findings suggest the two Aurelia lineages co-occurring in the GoM were likely exposed to different past environmental conditions

  17. Malignant ventricular dysrhythmias in a patient with isovaleric acidemia receiving general and local anesthesia for suction lipectomy.

    Science.gov (United States)

    Weinberg, G L; Laurito, C E; Geldner, P; Pygon, B H; Burton, B K

    1997-12-01

    We report the occurrence of severe ventricular arrhythmias in a patient with isovaleric acidemia during general anesthesia for suction lipectomy. The timing of events and character of the ECG changes are most consistent with bupivacaine toxicity after subcutaneous injection of tumescence solution containing this local anesthetic. The patient had previously documented carnitine deficiency, a condition which, we speculate, may lower the threshold for bupivacaine induced cardiotoxicity. We review clinical considerations in isovaleric acidemia and conclude that the use of bupivacaine in these patients probably should be avoided.

  18. Energy–momentum localization for Bianchi type-IV Universe in general relativity and teleparallel gravity

    Indian Academy of Sciences (India)

    Sezgin Aygün; İsmail Tarhan

    2012-04-01

    In this study we have investigated the energy–momentum distributions for homogeneous and anisotropic Bianchi type-IV in B class Universe. For this purpose, we have used energy–momentum complexes of Einstein, Bergmann–Thomson, Landau–Lifshitz (LL), Papapetrou, Tolman and Møller in general relativity (GR) as also Einstein, Bergmann–Thomson, Landau–Lifshitz and Møller in teleparallel gravity (TG). From the obtained results we have found that Einstein and Bergmann–Thomson distributions are exactly giving the same results in GR and TG but the Landau–Lifshitz, Papapetrou Tolman and Møller energy–momentum distributions do not provide the same results with Einstein and Bergmann–Thomson in GR and TG. Furthermore, Einstein, Bergmann–Thomson and LL results are the same in different gravitation theories and we get that both GR and TG are equivalent theories for these prescriptions. From the obtained solutions, we could say that these are equivalent theories. Also, Møller energy–momentum distributions do not give the same results in GR and TG. However, we have found that all energy prescriptions are negative and our results agree with Nester et al.

  19. Influence of the intrapulse Raman scattering on the localized pulsating solutions of generalized complex-quintic Ginzburg-Landau equation

    Science.gov (United States)

    Uzunov, Ivan M.; Georgiev, Zhivko D.

    2014-10-01

    We study the dynamics of the localized pulsating solutions of generalized complex cubic- quintic Ginzburg-Landau equation (CCQGLE) in the presence of intrapulse Raman scattering (IRS). We present an approach for identification of periodic attractors of the generalized CCQGLE. At first using ansatz of the travelling wave, and fixing some relations between the material parameters, we derive the strongly nonlinear Lienard - Van der Pol equation for the amplitude of the nonlinear wave. Next, we apply the Melnikov method to this equation to analyze the possibility of existence of limit cycles. For a set of fixed material parameters we show the existence of limit cycle that arises around a closed phase trajectory of the unperturbed system and prove its stability.

  20. Integer Discontinuity of Density Functional Theory

    CERN Document Server

    Mosquera, Martin A

    2014-01-01

    Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical to describe molecular dissociation correctly. Moreover, standard approximations to the exchange-correlation energy also fail to yield the correct linear dependence of the ground-state energy on the number of electrons when this is a non-integer number obtained from the grand canonical ensemble statistics. We present a formal framework to restore the integer discontinuity of any density functional approximation. Our formalism derives from a formula for the exact energy functional and a new constrained search functional that recovers the linear dependence of the energy on the number of electrons.

  1. JIGSAW-GEO (1.0): Locally Orthogonal Staggered Unstructured Grid Generation for General Circulation Modelling on the Sphere

    Science.gov (United States)

    Engwirda, Darren

    2017-01-01

    An algorithm for the generation of non-uniform, locally orthogonal staggered unstructured spheroidal grids is described. This technique is designed to generate very high-quality staggered VoronoiDelaunay meshes appropriate for general circulation modelling on the sphere, including applications to atmospheric simulation, ocean-modelling and numerical weather prediction. Using a recently developed Frontal-Delaunay refinement technique, a method for the construction of high-quality unstructured spheroidal Delaunay triangulations is introduced. A locally orthogonal polygonal grid, derived from the associated Voronoi diagram, is computed as the staggered dual. It is shown that use of the Frontal-Delaunay refinement technique allows for the generation of very high-quality unstructured triangulations, satisfying a priori bounds on element size and shape. Grid quality is further improved through the application of hill-climbing-type optimisation techniques. Overall, the algorithm is shown to produce grids with very high element quality and smooth grading characteristics, while imposing relatively low computational expense. A selection of uniform and non-uniform spheroidal grids appropriate for high-resolution, multi-scale general circulation modelling are presented. These grids are shown to satisfy the geometric constraints associated with contemporary unstructured C-grid-type finite-volume models, including the Model for Prediction Across Scales (MPAS-O). The use of user-defined mesh-spacing functions to generate smoothly graded, non-uniform grids for multi-resolution-type studies is discussed in detail.

  2. Interaction of local and general anaesthetics with liposomal membrane models: a QCM-D and DSC study.

    Science.gov (United States)

    Paiva, José Gabriel; Paradiso, Patrizia; Serro, Ana Paula; Fernandes, Anabela; Saramago, Benilde

    2012-06-15

    The behaviour of four local anaesthetics (lidocaine, levobupivacaine, ropivacaine and tetracaine) and one general anaesthetic (propofol) is compared when interacting with two types of model membranes: supported layers of liposomes and liposomes in solution. Several liposomal compositions were tested: dimyristoylphosphatidylcholine (DMPC), binary mixtures of DMPC with cholesterol (CHOL), and ternary mixtures of dipalmitoylphosphatidylcholine (DPPC), DMPC, and CHOL. A quartz crystal microbalance with dissipation, QCM-D, was used to assess changes in the properties of supported layers of liposomes. The effect of the anaesthetics on the phase behaviour of the liposomes in suspension was determined by differential scanning calorimetry. Both techniques show that all anaesthetics have a fluidizing effect on the model membranes but, apparently, the solid supported liposomes are less affected by the anaesthetics than the liposomes in solution. Although the different anaesthetics were compared at different concentrations, tetracaine and propofol seem to induce the strongest perturbation on the liposome membrane. The resistance of the liposomes to the anaesthetic action was found to increase with the presence of cholesterol, while adding DPPC to the binary mixture DMPC+CHOL does not change its behaviour. The novelty of the present work resides upon three points: (1) the use of supported layers of liposomes as model membranes to study interactions with anaesthetics; (2) application of QCM-D to assess changes of the adsorbed liposomes; (3) a comparison of the effect of local and general anaesthetics interacting with various model membranes in similar experimental conditions.

  3. Scalable Methods for Electronic Excitations and Optical Responses of Nanostructures: Mathematics to Algorithms to Observables

    Energy Technology Data Exchange (ETDEWEB)

    Carter, Emily A

    2013-02-02

    Kohn-Sham density functional theory (DFT) is a powerful, well-established tool for the study of condensed phase electronic structure. However, there are still a number of situations where its applicability is limited. The basic theme of our research is the development of first principles electronic structure approaches for condensed matter that goes beyond what can currently be done with standard implementations ofKohn-Sham DFT. Our efforts to this end have focused on two classes or' methods. The first addresses the well-lmown inability of DFT to handle strong, many-body electron correlation effects. Our approach is a DFT -based embedding theory, to treat localized features (e.g. impurity, adsorbate, vacancy, etc.) embedded in a periodic, metallic crystal. A description for the embedded region is provided by explicitly correlated, ab initio wave function methods. DFT, as a fo1n1ally ground state theory, does not give a good description of excited states; an additional feature of our approach is the ability to obtain excitations localized in this region. We apply our method to a first-principles study of the adsorption of a single magnetic Co ada tom on non-magnetic Cu( 111 ), a known Kondo system whose behavior is governed by strong electron correlation. The second class of methods that we are developing is an orbital-free density functional theory (OFDFT), which addresses the speed limitations ofKohn-Sham DFT. OFDFT is a powerful, O(N) scaling method for electronic structure calculations. Unlike Kohn-Sham DFT, OFDFT goes back to the original Hohenberg-Kohn idea of directly optimizing an energy functional which is an explicit functional of the density, without invoking an orbital description. This eliminates the need to manipulate orbitals, which leads to O(N{sup 3}) scaling in the Kahn-Sham approach. The speed of OFDFT allows direct electronic structure calculations on large systems on the order of thousands to tens of thousands of atoms, an expensive feat

  4. 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

  5. First-principles local density approximation (LDA)+ U and generalized gradient approximation (GGA) + U studies of plutonium oxides

    Institute of Scientific and Technical Information of China (English)

    Sun Bo; Zhang Ping

    2008-01-01

    The electronic structures and properties of PuO2 and Pu2O3 have been studied according to the first principles by using the all-electron projector-augmented-wave (PAW) method. The local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Pu 5f electrons. We discuss how the properties of PuO2 and Pu2O3 are affected by choosing the values of U and exchange-correlation potential. Also, the oxidation reaction of Pu2O3, leading to the formation of PuO2, and its dependence on U and exchange-correlation potential have been studied. Our results show that by choosing an appropriate U it is possible to consistently describe structural, electronic, and thermodynamic properties of PuO2 and Pu2O3, which enable the modelling of the redox process involving Pu-based materials.

  6. Highly accurate local pseudopotentials of Li, Na, and Mg for orbital free density functional theory

    Science.gov (United States)

    Legrain, Fleur; Manzhos, Sergei

    2015-02-01

    We present a method to make highly accurate pseudopotentials for use with orbital-free density functional theory (OF-DFT) with given exchange-correlation and kinetic energy functionals, which avoids the compounding of errors of Kohn-Sham DFT and OF-DFT. The pseudopotentials are fitted to reference (experimental or highly accurate quantum chemistry) values of interaction energies, geometries, and mechanical properties, using a genetic algorithm. This can enable routine large-scale ab initio simulations of many practically relevant materials. Pseudopotentials for Li, Na, and Mg resulting in accurate geometries and energies of different phases as well as of vacancy formation and bulk moduli are presented as examples.

  7. 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... determine views of state and local elected officials; and (2) Communicates with state and local...

  8. Structural and electronic properties of Sr{sub x}Ba{sub 1-x}SnO{sub 3} from first principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Moreira, E. [Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil); Henriques, J.M. [Centro de Educacao e Saude, Universidade Federal de Campina Grande, Campus Cuite, 58175-000 Cuite-PB (Brazil); Azevedo, D.L. [Departamento de Fisica, Universidade Federal do Maranhao, Centro de Ciencias Exatas e Tecnologia, 65085-580 Sao Luis-MA (Brazil); Caetano, E.W.S., E-mail: ewcaetano@gmail.com [Instituto Federal de Educacao, Ciencia e Tecnologia do Ceara, 60040-531 Fortaleza-CE (Brazil); Freire, V.N. [Departamento de Fisica, Universidade Federal do Ceara, Centro de Ciencias, Caixa Postal 6030, Campus do Pici, 60455-760 Fortaleza-CE (Brazil); Albuquerque, E.L. [Departamento de Biofisica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil)

    2012-03-15

    Neutron diffraction data for Sr{sub x}Ba{sub 1-x}SnO{sub 3} (x=0.0, 0.2, 0.4, 0.6, 0.8 and 1.0) solid solutions were used as inputs to obtain optimized geometries and electronic properties using the density functional theory (DFT) formalism considering both the local density and generalized gradient approximations, LDA and GGA, respectively. The crystal structures and SnO{sub 6} octahedra tilting angles found after total energy minimization agree well with experiment, specially for the GGA data. Elastic constants were also obtained and compared with theoretical and experimental results for cubic BaSnO{sub 3}. While the alloys with cubic unit cell have an indirect band gap, tetragonal and orthorhombic alloys exhibit direct band gaps (exception made to x=1.0). The Kohn-Sham minimum electronic band gap oscillates from 1.52 eV (cubic x=0.0, LDA) to 2.61 eV (orthorhombic x=1.0, LDA), and from 0.74 eV (cubic BaSnO{sub 3}, GGA) to 1.97 eV (orthorhombic SrSnO{sub 3}, GGA). Parabolic interpolation of bands has allowed us to estimate the effective masses for charge carriers, which are shown to be anisotropic and larger for holes. - Graphical Abstract: Highlights: Black-Right-Pointing-Pointer DFT calculations were performed on Sr{sub x}Ba{sub 1-x}SnO{sub 3} solid solutions. Black-Right-Pointing-Pointer Calculated crystal structures agree well with experiment. Black-Right-Pointing-Pointer Alloys have direct or indirect gaps depending on the Sr molar fraction. Black-Right-Pointing-Pointer The Kohn-Sham gap variation from x=0.0 to x=1.0 is close to the experimental value. Black-Right-Pointing-Pointer Carrier effective masses are very anisotropic, specially for holes.

  9. Dark Matter and CMB predicted from non-local Relativity, a General Theory free of gravitational Hypotheses

    Science.gov (United States)

    Vera, R.

    Non-local relativity NLR is a general theory based on optical physics and the equivalence principle according to which particles and standing waves obey the same inertial and gravitational G laws 1 2 3 The theoretical inertial and G properties of a particle model PM made up of standing waves correspond with all of them the Einstein s equivalence principle EEP special relativity quantum mechanics the conventional G tests and more critical ones presented here From NLR gravitation is a refraction phenomenon produced by a gradient of the relative refraction index of the space with respect to any observer at rest in the field During a free fall the relative mass-energy of a PM with respect to an observer at rest in the field is conserved After a stop the proportional changes of its basic relative properties are just equal to the proportional energy released i e to the change of GP Thus the relative changes occurring to bodies and observers after changes of velocity or of GP and universe expansion cannot be locally detected because they occur in common proportions To the contrary of current physics the cosmological red-shifts don t increase with the time The G energy comes not from the G field but from a fraction of the mass-energy of the body This is opposed to a the hypothesis in that the relative rest-mass of a body with respect to the observer is independent on the difference of GP between them b The Einstein s G field energy hypothesis In the conventional tests of GR such errors of opposite signs are compensated

  10. The clinical pathway for hypertensive patient of local health unit, hospitals and general practitioners, the Milan experience.

    Science.gov (United States)

    Donzelli, Alberto; Sghedoni, Donatella; Carelli, Francesco A; Chirchiglia, Saverio; Manunta, Paolo

    2011-01-01

    The Clinical Pathway (in its complete definition Diagnostic, Clinical and Therapeutic Pathway - Percorso Diagnostico Terapeutico Assistenziale - PDTA), originally started to deal with the newly diagnosed hypertensive patient, developed also recommendations for the first-line drugs in case of specific indications/contraindications and organ damages. It has been developed by a working group of specialists in cardiology, nephrology, internal medicine (faculty included) designated by their hospitals (both public and private accredited), including all the main city hospitals, by general practitioners designated by the Medical Unions SNAMI, FIMMG, SMI and SiMI and by public health doctors belonging to the Local Health Unit of Milan, who have coordinated the proceedings and have guaranteed that possible conflicts of interest of single participants could not interfere with the PDTA, anyway approved by all in July 2009. The PDTA deals with the measuring and self- home-monitoring of blood pressure (BP) and the diagnosis of hypertension; it revises, sometimes "dries up" and rationalizes the recommendations for diagnostic tests and specialist evaluations; it develops prevention and non-pharmacological treatments, proposing also tools for patients and for prescribing correct nutrition and physical activity and a structured program for BP monitoring; but the main feature is the innovations brought in the proposed drug treatment in comparison with the current clinical practice.

  11. Generalized PT-, C-, and CPT-Symmetries, Position Operators, and Localized States of Klein-Gordon Fields

    CERN Document Server

    Mostafazadeh, A

    2003-01-01

    We construct a concrete realization of the generalized parity (P), time-reversal (T), and charge-conjugation (C) operators, that were initially defined in the study of the PT-symmetric and pseudo-Hermitian Hamiltonians, for Klein-Gordon fields. We show that PT and C operators, that signify certain symmetries of the system, correspond to the ordinary time-reversal and charge-conjugation transformations, respectively. Furthermore, we construct a positive-definite and relativistically invariant inner product on the space of Klein-Gordon fields and show that the generator h of time-translations viewed as acting in the Hilbert space ${cal H}$ defined by this inner product is Hermitian. The quantum system having ${cal H}$ as its Hilbert space and h as its Hamiltonian is unitarily equivalent to the one defined by a Hermitian Hamiltonian acting in the Hilbert space $L^2(R^3)oplus L^2(R^3)$. We give the explicit form of the corresponding unitary transformation and use it to construct position operators, localized and ...

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

    Directory of Open Access Journals (Sweden)

    Yan-Gang Miao

    2015-01-01

    Full Text Available 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.

  13. General characterization of Tityus fasciolatus scorpion venom. Molecular identification of toxins and localization of linear B-cell epitopes.

    Science.gov (United States)

    Mendes, T M; Guimarães-Okamoto, P T C; Machado-de-Avila, R A; Oliveira, D; Melo, M M; Lobato, Z I; Kalapothakis, E; Chávez-Olórtegui, C

    2015-06-01

    This communication describes the general characteristics of the venom from the Brazilian scorpion Tityus fasciolatus, which is an endemic species found in the central Brazil (States of Goiás and Minas Gerais), being responsible for sting accidents in this area. The soluble venom obtained from this scorpion is toxic to mice being the LD50 is 2.984 mg/kg (subcutaneally). SDS-PAGE of the soluble venom resulted in 10 fractions ranged in size from 6 to 10-80 kDa. Sheep were employed for anti-T. fasciolatus venom serum production. Western blotting analysis showed that most of these venom proteins are immunogenic. T. fasciolatus anti-venom revealed consistent cross-reactivity with venom antigens from Tityus serrulatus. Using known primers for T. serrulatus toxins, we have identified three toxins sequences from T. fasciolatus venom. Linear epitopes of these toxins were localized and fifty-five overlapping pentadecapeptides covering complete amino acid sequence of the three toxins were synthesized in cellulose membrane (spot-synthesis technique). The epitopes were located on the 3D structures and some important residues for structure/function were identified.

  14. Local Anesthesia in Open Inguinal Hernia Repair Improves Postoperative Quality of Life Compared to General Anesthesia: A Prospective, International Study.

    Science.gov (United States)

    Huntington, Ciara R; Wormer, Blair A; Cox, Tiffany C; Blair, Laurel J; Lincourt, Amy E; Augenstein, Vedra A; Heniford, B Todd

    2015-07-01

    The choice of general (GA) versus local anesthesia (LA) in open inguinal hernia repair (OIHR) has a substantial financial impact and may influence clinical outcomes. Our study compares postoperative quality of life (QOL) in patients undergoing OIHR under LA versus GA. A cooperative prospective study from centers in 10 countries was performed through the International Hernia Mesh Registry from 2007 to 2012. QOL was compared at one, six, 12, and 24 months for LA versus GA with univariate and multivariate analysis controlling for known confounding variables. Of 1128 patients who underwent OIHR, 585(52%) used GA and 533(48%) used LA. Most were male (92%) with unilateral (94%), primary (91%) repairs with a mean age 57 ± 16 years. There was no difference (P > 0.05) in age, gender, operative time, mesh size, length of stay, infection, recurrence, reoperation, or death. Multivariate analysis demonstrated significant QOL differences between groups: GA had higher odds of discomfort at one and six months [odds ratio (OR) 3.3, 2.0], movement limitation at one and six months (OR 3.5, 2.8), and mesh sensation at one and 12 months (OR 2.9, 1.8). Overall, patients undergoing OIHR under LA had improved postoperative QOL in the short and long term compared with GA.

  15. 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.

  16. General formalism of local thermodynamics with an example: Quantum Otto engine with a spin-1/2 coupled to an arbitrary spin.

    Science.gov (United States)

    Altintas, Ferdi; Müstecaplıoğlu, Özgür E

    2015-08-01

    We investigate a quantum heat engine with a working substance of two particles, one with a spin-1/2 and the other with an arbitrary spin (spin s), coupled by Heisenberg exchange interaction, and subject to an external magnetic field. The engine operates in a quantum Otto cycle. Work harvested in the cycle and its efficiency are calculated using quantum thermodynamical definitions. It is found that the engine has higher efficiencies at higher spins and can harvest work at higher exchange interaction strengths. The role of exchange coupling and spin s on the work output and the thermal efficiency is studied in detail. In addition, the engine operation is analyzed from the perspective of local work and efficiency. We develop a general formalism to explore local thermodynamics applicable to any coupled bipartite system. Our general framework allows for examination of local thermodynamics even when global parameters of the system are varied in thermodynamic cycles. The generalized definitions of local and cooperative work are introduced by using mean field Hamiltonians. The general conditions for which the global work is not equal to the sum of the local works are given in terms of the covariance of the subsystems. Our coupled spin quantum Otto engine is used as an example of the general formalism.

  17. General formalism of local thermodynamics with an example: Quantum Otto engine with a spin-1 /2 coupled to an arbitrary spin

    Science.gov (United States)

    Altintas, Ferdi; Müstecaplıoǧlu, Ã.-zgür E.

    2015-08-01

    We investigate a quantum heat engine with a working substance of two particles, one with a spin-1 /2 and the other with an arbitrary spin (spin s ), coupled by Heisenberg exchange interaction, and subject to an external magnetic field. The engine operates in a quantum Otto cycle. Work harvested in the cycle and its efficiency are calculated using quantum thermodynamical definitions. It is found that the engine has higher efficiencies at higher spins and can harvest work at higher exchange interaction strengths. The role of exchange coupling and spin s on the work output and the thermal efficiency is studied in detail. In addition, the engine operation is analyzed from the perspective of local work and efficiency. We develop a general formalism to explore local thermodynamics applicable to any coupled bipartite system. Our general framework allows for examination of local thermodynamics even when global parameters of the system are varied in thermodynamic cycles. The generalized definitions of local and cooperative work are introduced by using mean field Hamiltonians. The general conditions for which the global work is not equal to the sum of the local works are given in terms of the covariance of the subsystems. Our coupled spin quantum Otto engine is used as an example of the general formalism.

  18. Predators on rocky shores in the northern Atlantic: Can the results of local experiments be generalized on a geographical scale?

    Science.gov (United States)

    Ingólfsson, Agnar

    2009-07-01

    Experimental manipulations of invertebrate prey and predators on rocky shores have been done by many authors. In the northern Atlantic the predators involved are usually the green crab Carcinus maenas and/or the dogwhelk Nucella lapillus, and the prey species studied are acorn barnacles (balanid Cirripedia), mussels ( Mytilus spp.) and winkles ( Littorina spp.). Usually the predators are found to have a regulating "top-down" effect on the prey species. In Iceland the acorn barnacle Semibalanus balanoides, the blue mussel Mytilus edulis and the flat periwinkle Littorina obtusata (including to some extent Littorina mariae) are found on rocky shores all around Iceland in what would seem to be near-optimal physical conditions. The predators Carcinus maenas and Nucella lapillus, on the other hand, are relatively southern species that do not thrive on the colder coasts of Iceland. Thus general surveys of different coasts of Iceland would seem to offer opportunities to see whether the results of local experiments can be discerned on a geographical scale (hundreds of km). The roughly 4900 km of the rocky coastline in Iceland was in this study subdivided into four regions, I-IV, according to the commonness or presence of the two predators. With the hope of reducing compounding factors the surveys were confined to sheltered or semi-sheltered fucoid shores, which were further divided into Ascophyllum (more sheltered) and Fucus vesiculosus (less sheltered) shores. Estuaries or other low-salinity environments were avoided. The study was based on 761 stations distributed around the rocky coastline on these two types of shores. The results for barnacles and mussels, being generally more abundant in regions were predators were scarce or absent, and being less common in Ascophyllum than F. vesiculosus shores in contrast to the predatory dogwelks, were in large measure in accord with predictions from experiments indicating "top-down" regulation. The results for the periwinkles

  19. 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

  20. The interplay of local attraction, context and domain-general cognitive control in activation and suppression of semantic distractors during sentence comprehension.

    Science.gov (United States)

    Nozari, Nazbanou; Trueswell, John C; Thompson-Schill, Sharon L

    2016-12-01

    During sentence comprehension, real-time identification of a referent is driven both by local, context-independent lexical information and by more global sentential information related to the meaning of the utterance as a whole. This paper investigates the cognitive factors that limit the consideration of referents that are supported by local lexical information but not supported by more global sentential information. In an eye-tracking paradigm, participants heard sentences like "She will eat the red pear" while viewing four black-and-white (colorless) line-drawings. In the experimental condition, the display contained a "local attractor" (e.g., a heart), which was locally compatible with the adjective but incompatible with the context ("eat"). In the control condition, the local attractor was replaced by a picture which was incompatible with the adjective (e.g., "igloo"). A second factor manipulated contextual constraint, by using either a constraining verb (e.g., "eat"), or a non-constraining one (e.g., "see"). Results showed consideration of the local attractor, the magnitude of which was modulated by verb constraint, but also by each subject's cognitive control abilities, as measured in a separate Flanker task run on the same subjects. The findings are compatible with a processing model in which the interplay between local attraction, context, and domain-general control mechanisms determines the consideration of possible referents.

  1. 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 3

    Science.gov (United States)

    2010-11-01

    Weather Knowledge and Flight Behavior, Phase 3 DOT/FAA/AM-10/17 Office of Aerospace Medicine Washington, DC 20591 OK-11-0024-JAH Federal Aviation...Vs. Non-Local Pilots on General Aviation Pilot Weather Knowledge and Flight Behavior, Phase 3 6. Performing Organization Code 7. Author(s...behavior in Phase 2; (2) Whole-group (N=50) weather knowledge test scores were significantly lower (19%, p<.001) than average FAA certification exam

  2. Intrinsic-Density Functionals

    CERN Document Server

    Engel, J

    2006-01-01

    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.

  3. Local and generalized height-diameter models with random parameters for mixed, uneven-aged forests in Northwestern Durango, Mexico

    Directory of Open Access Journals (Sweden)

    Sacramento Corral-Rivas

    2014-02-01

    Full Text Available Background We used mixed models with random components to develop height-diameter (h-d functions for mixed, uneven-aged stands in northwestern Durango (Mexico, considering the breast height diameter (d and stand variables as predictors. Methods The data were obtained from 44 permanent plots used to monitor stand growth under forest management in the study area. Results The generalized Bertalanffy-Richards model performed better than the other generalized models in predicting the total height of the species under study. For the genera Pinus and Quercus, the models were successfully calibrated by measuring the height of a subsample of three randomly selected trees close to the mean d, whereas for species of the genera Cupressus, Arbutus and Alnus, three trees were also selected, but they are specifically the maximum, minimum and mean d trees. Conclusions The presented equations represent a new tool for the evaluation and management of natural forest in the region.

  4. Systematization and generalization of local exhaust devices characteristics - the basis for engineering design techniques of effective industrial ventilation

    OpenAIRE

    A.G. Sotnikov; A.A. Borovitskiy

    2012-01-01

    The modern development of the industry, new technologies and a lot of harmful substances more than 2500 names attracts a lot of attention to industrial ventilation systems. The subject of this paper is analysis and generalization of foreign experience within the limits of proposed theory. In this paper, as a continuation of the previous papers the basics of designing effective industrial ventilation systems by optimizing air flow were described.An integrated exponential power dependence for d...

  5. 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.

  6. 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.

  7. 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

    We present a modification of the Delta self-consistent field (Delta SCF) method of calculating energies of excited states in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly hybridized. The Delta SCF approximation...... 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...

  8. Optimizing the performance of in silico ADMET general models according to local requirements: MARS approach. solubility estimations as case study.

    Science.gov (United States)

    Oyarzabal, Julen; Pastor, Joaquin; Howe, Trevor J

    2009-12-01

    The quality of in vitro data used to build in silico absorption, distribution, metabolism, and toxicity (ADMET) models is, in many cases, inconsistent. The paucity of data from single laboratory sources has led to the mixing of data sets with varying experimental conditions and to the coverage of restricted chemical space in models which are purported to be of general applicability. In order to overcome these shortcomings, a method, Metropolis/Monte Carlo adaptive ranking simulation (MARS) has been developed. This aims to estimate "optimal flexible threshold points" in order to achieve better correlation between any in silico ADMET model and any discrete qualitative experimental data. The MARS method covers three key factors: the predictive model, the experimental procedure for the assay, and the chemical series or scaffold. When large and general solubility data sets (>650 compounds) are analyzed against commercially available in silico models, using MARS, an improvement in kappa statistics up to 16.2% is obtained. When particular chemical series are addressed, improvements up to 46.0% are seen on kappa statistics. This coefficient then allows an investigation into the effectiveness of a classifier by assessing the improvement over chance. These improvements in ranking estimations allow more predictive decision-making for virtual libraries.

  9. Low rank approximation in G 0 W 0 calculations

    OpenAIRE

    Shao, MY; Lin, L; Yang, C; Liu, F.; Da Jornada, FH; Deslippe, J; Louie, SG

    2016-01-01

    © 2016, Science China Press and Springer-Verlag Berlin Heidelberg. The single particle energies obtained in a Kohn-Sham density functional theory (DFT) calculation are generally known to be poor approximations to electron excitation energies that are measured in tr ansport, tunneling and spectroscopic experiments such as photo-emission spectroscopy. The correction to these energies can be obtained from the poles of a single particle Green’s function derived from a many-body perturbation theor...

  10. 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.

  11. Local architecture

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    Local architecture refers to structures built in the countryside,such as temples,memorial halls,residences, stores,pavilions, bridges,decorated archways, and wells. Because these structures were all built by focal craftsmen and villagers in the traditional local style, they are generally called local architecture.

  12. A cluster randomized controlled trial aimed at implementation of local quality improvement collaboratives to improve prescribing and test ordering performance of general practitioners: Study Protocol

    Directory of Open Access Journals (Sweden)

    Winkens Ron

    2009-02-01

    Full Text Available Abstract Background The use of guidelines in general practice is not optimal. Although evidence-based methods to improve guideline adherence are available, variation in physician adherence to general practice guidelines remains relatively high. The objective for this study is to transfer a quality improvement strategy based on audit, feedback, educational materials, and peer group discussion moderated by local opinion leaders to the field. The research questions are: is the multifaceted strategy implemented on a large scale as planned?; what is the effect on general practitioners' (GPs test ordering and prescribing behaviour?; and what are the costs of implementing the strategy? Methods In order to evaluate the effects, costs and feasibility of this new strategy we plan a multi-centre cluster randomized controlled trial (RCT with a balanced incomplete block design. Local GP groups in the south of the Netherlands already taking part in pharmacotherapeutic audit meeting groups, will be recruited by regional health officers. Approximately 50 groups of GPs will be randomly allocated to two arms. These GPs will be offered two different balanced sets of clinical topics. Each GP within a group will receive comparative feedback on test ordering and prescribing performance. The feedback will be discussed in the group and working agreements will be created after discussion of the guidelines and barriers to change. The data for the feedback will be collected from existing and newly formed databases, both at baseline and after one year. Discussion We are not aware of published studies on successes and failures of attempts to transfer to the stakeholders in the field a multifaceted strategy aimed at GPs' test ordering and prescribing behaviour. This pragmatic study will focus on compatibility with existing infrastructure, while permitting a certain degree of adaptation to local needs and routines. Trial registration Nederlands Trial Register ISRCTN40008171

  13. Heterozygosity at a single locus explains a large proportion of variation in two fitness-related traits in great tits: a general or a local effect?

    Science.gov (United States)

    García-Navas, V; Cáliz-Campal, C; Ferrer, E S; Sanz, J J; Ortego, J

    2014-12-01

    In natural populations, mating between relatives can have important fitness consequences due to the negative effects of reduced heterozygosity. Parental level of inbreeding or heterozygosity has been also found to influence the performance of offspring, via direct and indirect parental effects that are independent of the progeny own level of genetic diversity. In this study, we first analysed the effects of parental heterozygosity and relatedness (i.e. an estimate of offspring genetic diversity) on four traits related to offspring viability in great tits (Parus major) using 15 microsatellite markers. Second, we tested whether significant heterozygosity-fitness correlations (HFCs) were due to 'local' (i.e. linkage to genes influencing fitness) and/or 'general' (genome-wide heterozygosity) effects. We found a significant negative relationship between parental genetic relatedness and hatching success, and maternal heterozygosity was positively associated with offspring body size. The characteristics of the studied populations (recent admixture, polygynous matings) together with the fact that we found evidence for identity disequilibrium across our set of neutral markers suggest that HFCs may have resulted from genome-wide inbreeding depression. However, one locus (Ase18) had disproportionately large effects on the observed HFCs: heterozygosity at this locus had significant positive effects on hatching success and offspring size. It suggests that this marker may lie near to a functional locus under selection (i.e. a local effect) or, alternatively, heterozygosity at this locus might be correlated to heterozygosity across the genome due to the extensive ID found in our populations (i.e. a general effect). Collectively, our results lend support to both the general and local effect hypotheses and reinforce the view that HFCs lie on a continuum from inbreeding depression to those strictly due to linkage between marker loci and genes under selection.

  14. 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

    OpenAIRE

    2016-01-01

    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...

  15. On generalized entropy solutions of the Cauchy problem for a first-order quasilinear equation in the class of locally summable functions

    Energy Technology Data Exchange (ETDEWEB)

    Panov, E Yu [Novgorod State University, Novgorod (Russian Federation)

    2002-12-31

    We construct a theory of locally summable generalized entropy solutions (g.e. solutions) of the Cauchy problem for a first-order non-homogeneous quasilinear equation with continuous flux vector satisfying a linear restriction on its growth. We prove the existence of greatest and least g.e. solutions, suggest sufficient conditions for uniqueness of g.e. solutions, prove several versions of the comparison principle, and obtain estimates for the L{sup p}-norms of solution with respect to the space variables. We establish the uniqueness of g.e. solutions in the case when the input data are periodic functions of the space variables.

  16. Experimental investigation of a general real-time 3D target localization method using sequential kV imaging combined with respiratory monitoring.

    Science.gov (United States)

    Cho, Byungchul; Poulsen, Per; Ruan, Dan; Sawant, Amit; Keall, Paul J

    2012-11-21

    The goal of this work was to experimentally quantify the geometric accuracy of a novel real-time 3D target localization method using sequential kV imaging combined with respiratory monitoring for clinically realistic arc and static field treatment delivery and target motion conditions. A general method for real-time target localization using kV imaging and respiratory monitoring was developed. Each dimension of internal target motion T(x, y, z; t) was estimated from the external respiratory signal R(t) through the correlation between R(t(i)) and the projected marker positions p(x(p), y(p); t(i)) on kV images by a state-augmented linear model: T(x, y, z; t) = aR(t) + bR(t - τ) + c. The model parameters, a, b, c, were determined by minimizing the squared fitting error ∑‖p(x(p), y(p); t(i)) - P(θ(i)) · (aR(t(i)) + bR(t(i) - τ) + c)‖(2) with the projection operator P(θ(i)). The model parameters were first initialized based on acquired kV arc images prior to MV beam delivery. This method was implemented on a trilogy linear accelerator consisting of an OBI x-ray imager (operating at 1 Hz) and real-time position monitoring (RPM) system (30 Hz). Arc and static field plans were delivered to a moving phantom programmed with measured lung tumour motion from ten patients. During delivery, the localization method determined the target position and the beam was adjusted in real time via dynamic multileaf collimator (DMLC) adaptation. The beam-target alignment error was quantified by segmenting the beam aperture and a phantom-embedded fiducial marker on MV images and analysing their relative position. With the localization method, the root-mean-squared errors of the ten lung tumour traces ranged from 0.7-1.3 mm and 0.8-1.4 mm during the single arc and five-field static beam delivery, respectively. Without the localization method, these errors ranged from 3.1-7.3 mm. In summary, a general method for real-time target localization using kV imaging and respiratory

  17. Experimental investigation of a general real-time 3D target localization method using sequential kV imaging combined with respiratory monitoring

    Science.gov (United States)

    Cho, Byungchul; Poulsen, Per; Ruan, Dan; Sawant, Amit; Keall, Paul J.

    2012-11-01

    The goal of this work was to experimentally quantify the geometric accuracy of a novel real-time 3D target localization method using sequential kV imaging combined with respiratory monitoring for clinically realistic arc and static field treatment delivery and target motion conditions. A general method for real-time target localization using kV imaging and respiratory monitoring was developed. Each dimension of internal target motion T(x, y, z; t) was estimated from the external respiratory signal R(t) through the correlation between R(ti) and the projected marker positions p(xp, yp; ti) on kV images by a state-augmented linear model: T(x, y, z; t) = aR(t) + bR(t - τ) + c. The model parameters, a, b, c, were determined by minimizing the squared fitting error ∑‖p(xp, yp; ti) - P(θi) · (aR(ti) + bR(ti - τ) + c)‖2 with the projection operator P(θi). The model parameters were first initialized based on acquired kV arc images prior to MV beam delivery. This method was implemented on a trilogy linear accelerator consisting of an OBI x-ray imager (operating at 1 Hz) and real-time position monitoring (RPM) system (30 Hz). Arc and static field plans were delivered to a moving phantom programmed with measured lung tumour motion from ten patients. During delivery, the localization method determined the target position and the beam was adjusted in real time via dynamic multileaf collimator (DMLC) adaptation. The beam-target alignment error was quantified by segmenting the beam aperture and a phantom-embedded fiducial marker on MV images and analysing their relative position. With the localization method, the root-mean-squared errors of the ten lung tumour traces ranged from 0.7-1.3 mm and 0.8-1.4 mm during the single arc and five-field static beam delivery, respectively. Without the localization method, these errors ranged from 3.1-7.3 mm. In summary, a general method for real-time target localization using kV imaging and respiratory monitoring has been

  18. Common links in the structure and cellular localization of Rhizobium chitolipooligosaccharides and general Rhizobium membrane phospholipid and glycolipid components.

    Science.gov (United States)

    Cedergren, R A; Lee, J; Ross, K L; Hollingsworth, R I

    1995-04-04

    Several common links between the structural chemistry of the chitolipooligosaccharides of Rhizobium and the general rhizobial membrane lipid and lipopolysaccharide chemistry of these bacteria have been uncovered. Aspects of common chemistry include sulfation, methylation, and the position and extent of fatty acyl chain unsaturation. We find that bacteria which are known to synthesize sulfated chitolipooligosaccharides (such as Rhizobium meliloti strains and the broad-host-range Rhizobium species strain NGR234) also have sulfated lipopolysaccharides. Their common origins of sulfation have been demonstrated by using mutants which are known to be impaired in sulfating their chitolipooligosaccharides. In such cases, there is a corresponding diminution or complete lack of sulfation of the lipopolysaccharides. The structural diversity of the fatty acids observed in the chitolipooligosaccharides is also observed in the other membrane lipids. For instance, the doubly unsaturated fatty acids which are known to be predominant components of R. meliloti chitolipooligosaccharides were also found in the usual phospholipids and glycolipids. Also, the known functionalization of the chitolipooligosaccharides of R. sp. NGR234 by O- and N-methylation was also reflected in the lipopolysaccharide of this organism. The common structural features of chitolipooligosaccharides and membrane components are consistent with a substantial degree of biosynthetic overlap and a large degree of cellular, spatial overlap between these molecules. The latter aspect is clearly demonstrated here since we show that the chitolipooligosaccharides are, in fact, normal membrane components of Rhizobium. This increases the importance of understanding the role of the bacterial cell surface chemistry in the Rhizobium/legume symbiosis and developing a comprehensive understanding of the highly integrated membrane lipid and glycolipid chemistry of Rhizobium.

  19. Prensa local y transición democrática: el descongelamiento de la política en General Sarmiento, 1982-1983

    Directory of Open Access Journals (Sweden)

    Ballester, Guadalupe

    2016-07-01

    Full Text Available Este artículo se propone reconstruir los vínculos establecidos entre la prensa local, el poder municipal y el relanzamiento de espacios de sociabilidad política en el ex partido de General Sarmiento, ubicado en el noroeste del conurbano bonaerense, durante los años 1982 y 1983. A partir de 1982 se observa un descongelamiento de la vida política, impulsado por distintos actores políticos con relevancia y trayectoria en la sociabilidad y actividad política de General Sarmiento antes de la dictadura. Hacia 1983 ese descongelamiento se acentuó y comenzaron a publicarse en la prensa local diversas propagandas, proclamas y resoluciones de partidos políticos, que vivieron un súbito resurgimiento en la localidad. En particular se analizará el periódico Síntesis, uno de los principales medios de comunicación de la localidad. Se relevarán las “Cenas de Síntesis” en las cuales un grupo de actores políticos de relevancia fueron invitados a conversar sobre política nacional, provincial y municipal. Sumado a esto se realizará una primera indagación sobre las respuestas e impactos que provocó la publicación de estas declaraciones.

  20. DGDFT: A Massively Parallel Method for Large Scale Density Functional Theory Calculations

    CERN Document Server

    Hu, Wei; Yang, Chao

    2015-01-01

    We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] 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 (SCF) 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. It minimizes the number of degrees of freedom required to represent the solution to the Kohn-Sham problem for a desired level of accuracy. In particular, DGDFT can reach the planewave accuracy with far fewer numbers of degrees of freedom. By using the pole expansion and selected inversion (PEXSI) 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 i...

  1. 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.

  2. Density functional resonance theory: complex density functions, convergence, orbital energies, and functionals.

    Science.gov (United States)

    Whitenack, Daniel L; Wasserman, Adam

    2012-04-28

    Aspects of density functional resonance theory (DFRT) [D. L. Whitenack and A. Wasserman, Phys. Rev. Lett. 107, 163002 (2011)], a recently developed complex-scaled version of ground-state density functional theory (DFT), are studied in detail. The asymptotic behavior of the complex density function is related to the complex resonance energy and system's threshold energy, and the function's local oscillatory behavior is connected with preferential directions of electron decay. Practical considerations for implementation of the theory are addressed including sensitivity to the complex-scaling parameter, θ. In Kohn-Sham DFRT, it is shown that almost all θ-dependence in the calculated energies and lifetimes can be extinguished via use of a proper basis set or fine grid. The highest occupied Kohn-Sham orbital energy and lifetime are related to physical affinity and width, and the threshold energy of the Kohn-Sham system is shown to be equal to the threshold energy of the interacting system shifted by a well-defined functional. Finally, various complex-scaling conditions are derived which relate the functionals of ground-state DFT to those of DFRT via proper scaling factors and a non-Hermitian coupling-constant system.

  3. Electronic Zero-Point Oscillations in the Strong-Interaction Limit of Density Functional Theory.

    Science.gov (United States)

    Gori-Giorgi, Paola; Vignale, Giovanni; Seidl, Michael

    2009-04-14

    The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron Hamiltonian, this same operator is multiplied by a real parameter λ varying between 0 (Kohn-Sham system) and 1 (physical system). In this process, usually called adiabatic connection, the one-electron density is kept fixed by a suitable local one-body potential. The strong-interaction limit of density functional theory, defined as the limit λ→∞, turns out to be like the opposite noninteracting Kohn-Sham limit (λ→0) mathematically simpler than the physical (λ = 1) case and can be used to build an approximate interpolation formula between λ→0 and λ→∞ for the exchange-correlation energy. Here we extend the systematic treatment of the λ→∞ limit [Phys. Rev. A 2007, 75, 042511] to the next leading term, describing zero-point oscillations of strictly correlated electrons, with numerical examples for small spherical atoms. We also propose an improved approximate functional for the zero-point term and a revised interpolation formula for the exchange-correlation energy satisfying more exact constraints.

  4. Local simultaneity in general relativity

    Energy Technology Data Exchange (ETDEWEB)

    Olivert, J.

    1980-07-01

    In this paper the existence of simultaneous points, in the Landau sense, in the neighborhood of an observer P is studied. It is shown that the set of such points has the structure of a regular submanifold of the space--time manifold.

  5. INTERNAL CONTROL IN BRAZILIAN MUNICIPALITIES AN ANALYSIS ON LOCAL COMPTROLLER GENERAL OFFICES, IN VIEW OF THE FEDERAL GOVERNMENT MODEL OF THE CONTROLADORIA-GERAL DA UNIÃO

    Directory of Open Access Journals (Sweden)

    Maria do Carmo Meirelles Toledo Cruz

    2014-12-01

    Full Text Available The obligation to constitute an internal control system within municipalities is established in the Federal Constitution of Brazil. Recently, and possibly inspired by the Controladoria Geral da União (CGU model, some municipalities have created comptroller’s offices to perform the role of internal control units at local level. The present paper analyses the role which is currently being performed by these comptroller offices, based on the model implemented in the Federal Government. The investigation was carried out based on a questionnaire with open and closed questions, which was directly transmitted to 34 municipalities which have a General Municipal Comptroller Office (CGM. It was concluded that the role performed by the CGU since its creation and the diffusion of its model to the Brazilian municipalities is still incipient, on the one hand, and that the comptroller offices need to make progress in the implementation of the LAI and in the dissemination of their activities, on the other.

  6. Optimization of generalized dielectric nanostructures for enhanced light trapping in thin-film photovoltaics via boosting the local density of optical states.

    Science.gov (United States)

    Wang, Peng; Menon, Rajesh

    2014-01-13

    Recent work has shown that using a high-index cladding atop a lower-index photovoltaic absorber enables absorption of light beyond the ergodic (4n2) limit. In this paper, we propose a generalized optimization method for deriving optimal geometries that allow for such enhancement. Specifically, we adapted the direct-binary-search algorithm to optimize a complex 2-D multi-layer structure with the explicit goal of increasing photocurrent. We show that such an optimization results in enhancing the local density of optical states in an ultra-thin absorber, which forms a slot-waveguide geometry in the presence of a higher-index overcladding. Numerical simulations confirmed optical absorption approaching 100% and absorption-enhancement beyond the ergodic (4n2) limit for specific spectral bands of interest. Our method provides a direct, intuitive and computationally scalable approach for designing light-trapping nanostructures.

  7. Local vs general anaesthesia in the development of neurosensory disturbances after mandibular third molars extraction: A retrospective study of 534 cases

    Science.gov (United States)

    Biasotto, Matteo; Maglione, Michele; Di Lenarda, Roberto

    2016-01-01

    Background The choice of the anaesthetic modality is one of the primary steps during planning of third molar surgery. The aim of the present study was to compare the risk of developing neurological injures of the inferior alveolar nerve (IAN) and lingual nerve (LN) in patients treated for wisdom teeth removal under general anaesthesia (GA) with a group treated under local anaesthesia (LA). Material and Methods This is an observational retrospective, unicentric study; between September 2013 and September 2014, 534 patients underwent third molar surgery, 194 (36,3%) under GA and 340 (63,7%) under LA by the same oral surgeon. Differences in the incidence of IAN and LN injures between groups have been statistically analyzed with Fisher exact test and estimated odd ratio for development of such complications has been calculated. Results In GA patients the incidence of IAN and LN injures was 4.6% and 2.1%, respectively while in the LA group it was and 0.3% and 0%, respectively. A significant difference in IAN and LN involvement between groups was observed (IAN lesion: Fisher exact test, p<0.001; LN lesions: Fisher exact test, p<0.05). The estimated odd ratio for development of IAN injures after GA was 16.49 (95% CI: 2.07-131.19) and was not calculable for LN injures because no cases were observed in the LA group. Conclusions Since GA is a perioperative variable that seems to significantly increase the risk of developing IAN and LN lesions, when treating patients that request GA, they must be adequately informed that an higher incidence of post-surgical sensory disturbances is expected. Key words:Third molars, general anaesthesia, local anaesthesia, inferior alveolar nerve, lingual nerve. PMID:27694783

  8. 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.

  9. A Numerical Investigation on the Natural Frequencies of FGM Sandwich Shells with Variable Thickness by the Local Generalized Differential Quadrature Method

    Directory of Open Access Journals (Sweden)

    Francesco Tornabene

    2017-01-01

    Full Text Available The main aim of the present paper is to solve numerically the free vibration problem of sandwich shell structures with variable thickness and made of Functionally Graded Materials (FGMs. Several Higher-order Shear Deformation Theories (HSDTs, defined by a unified formulation, are employed in the study. The FGM structures are characterized by variable mechanical properties due to the through-the-thickness variation of the volume fraction distribution of the two constituents and the arbitrary thickness profile. A four-parameter power law expression is introduced to describe the FGMs, whereas general relations are used to define the thickness variation, which can affect both the principal coordinates of the shell reference domain. A local scheme of the Generalized Differential Quadrature (GDQ method is employed as numerical tool. The natural frequencies are obtained varying the exponent of the volume fraction distributions using higher-order theories based on a unified formulation. The structural models considered are two-dimensional and require less degrees of freedom when compared to the corresponding three-dimensional finite element (FE models, which require a huge number of elements to describe the same geometries accurately. A comparison of the present results with the FE solutions is carried out for the isotropic cases only, whereas the numerical results available in the literature are used to prove the validity as well as accuracy of the current approach in dealing with FGM structures characterized by a variable thickness profile.

  10. Evaluation of Local and Systemic Levels of Interleukin-17, Interleukin-23, and Myeloperoxidase in Response to Periodontal Therapy in Patients with Generalized Aggressive Periodontitis.

    Science.gov (United States)

    Cifcibasi, E; Koyuncuoglu, C; Ciblak, M; Badur, S; Kasali, K; Firatli, E; Cintan, S

    2015-10-01

    We aimed to investigate serum and gingival crevicular fluid levels of myeloperoxidase, interleukin-17, and interleukin-23 before and after nonsurgical periodontal therapy in generalized aggressive periodontitis patients and compare to those in healthy controls. Interleukin-17, interleukin-23, and myeloperoxidase levels were measured by enzyme-linked immunosorbent assay in gingival crevicular fluid and serum samples taken from 19 systemically healthy generalized aggressive periodontitis patients and 22 healthy controls. In addition, the levels of IL-17, IL-23, and myeloperoxidase were reassessed at 3 months after periodontal therapy in the generalized aggressive periodontitis (GAP) group. Periodontal clinical parameters were also evaluated at baseline and 3 months post-therapy. The investigated molecule levels in serum decreased significantly at 3 months as a result of the therapy (p = 0.014 for IL-17, p = 0.000 for IL-23, and p = 0.001 for myeloperoxidase (MPO)). Significant reductions were also observed in gingival crevicular fluid (GCF) IL-17, IL-23, and MPO levels at 3 months after therapy (p = 0.000 for all molecules). However, the GCF levels of IL-17, IL-23, and MPO in GAP patients were still higher than those in the controls at 3 months (p = 0.001). A significant decrease in the local and systemic levels of IL-17, IL-23, and MPO based on the therapy might indicate the role of these mediators for tissue destruction in periodontal tissues.

  11. A comparative study of efficacy and outcomes of large loop excision of the transformation zone procedure performed under general anaesthesia versus local anaesthesia.

    Science.gov (United States)

    Borbolla Foster, Ailsa; Symonds, Ian

    2012-04-01

    Although Australian National Health and Medical Research Council (NHMRC) guidelines do not specify targets for mode of anaesthesia for large loop excision of the transformation zone (LLETZ) procedures, UK NHS Cervical Screening Programme (NHSCSP) guidelines recommend that >80% of LLETZ procedures be performed under local anaesthesia. There is a paucity of clinical data regarding both the proportion of women receiving general anaesthesia for treatment, factors underpinning this choice and the impact of mode of anaesthesia on treatment outcomes. To identify the proportion of women who have a LLETZ under general anaesthesia and to establish the impact of mode of anaesthesia on outcomes including treatment efficacy, overtreatment (negative histology), short-term morbidity and attendance for follow-up. Single-centre retrospective analysis of all women treated with LLETZ for suspected cervical dysplasia between 1, May 2005 and 1, May 2009. Thirty-three percent of a total 465 LLETZ procedures were carried out under general anaesthesia, although the reason for anaesthesia choice was not recorded in 52% of cases. There were no significant differences in the primary outcomes of unclear LLETZ margins or negative LLETZ histology, or in the secondary outcomes of depth and surface area of LLETZ specimen, short-term morbidity or rates of incomplete follow-up. Although reasons underpinning selection of anaesthesia mode remain elusive, at this centre, outcomes following LLETZ procedure for the management of suspected cervical dysplasia are not affected by the mode of anaesthesia used. © 2012 The Authors ANZJOG © 2012 The Royal Australian and New Zealand College of Obstetricians and Gynaecologists.

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

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Yongxi; Ernzerhof, Matthias, E-mail: Matthias.Ernzerhof@UMontreal.ca [Département de Chimie, Université de Montréal, C.P. 6128, Succursale A, Montréal, Québec H3C 3J7 (Canada); Bahmann, Hilke [Department of Chemistry, Technische Universität Berlin, Strasse des 17 Juni, Berlin (Germany)

    2015-09-28

    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.

  13. 基于局部平滑性的通用增量流形学习算法%Generalized incremental manifold learning algorithm based on local smoothness

    Institute of Scientific and Technical Information of China (English)

    周雪燕; 韩建敏; 詹宇斌

    2012-01-01

    Most of the existing manifold learning algorithms are not capable of dealing with new arrival samples. Although some incremental algorithms are developed via extending a specified manifold learning algorithm, most of them have some disadvantages more or less. In this paper, a new and more Generalized Incremental Manifold Learning ( G1ML) algorithm based on local smoothness was proposed. CIML algorithm firstly extracted the local smooth structure of data set via local Principal Component Analysis (PCA). Then the optimal linear transformation, which transformed the local smooth structure of new arrival sample' s neighborhood to its correspondent low-dimensional embedding coordinates, was computed. Finally the low-dimensional embedding coordinates of new arrival samples were obtained by the optimal transformation. Extensive and systematic experiments were conducted on both artificial and real image data sets. The experimental results demonstrate that the GIML algorithm is an effective incremental manifold learning algorithm and outperforms other existing algorithms.%目前大多数流形学习算法无法获取高维输入空间到低维嵌入空间的映射,无法处理新增数据,因此无增量学习能力.而已有的增量流形学习算法大多是通过扩展某一特定的流形学习算法使其具备增量学习能力,不具有通用性.针对这一问题,提出了一种通用的增量流形学习(GIML)算法.该方法充分考虑流形的局部平滑性这一本质特征,利用局部主成分分析法来提取数据集的局部平滑结构,并寻找包含新增样本点的局部平滑结构到对应训练数据的低维嵌入坐标的最佳变换.最后GIML算法利用该变换计算新增样本点的低维嵌入坐标.在人工数据集和实际图像数据集上进行了系统而广泛的比较实验,实验结果表明GIML算法是一种高效通用的增量流形学习方法,且相比当前主要的增量算法,能更精确地获取增量数据的低维嵌入坐标.

  14. 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

  15. 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

  16. 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.

  17. Local food:

    DEFF Research Database (Denmark)

    Sundbo, Donna Isabella Caroline

    2013-01-01

    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...... as expressed by a group of Danish providers and consumers is empirically investigated through interviews, observation and surveys. From this, qualitative and quantitative data are generated, the analysis of which shows how varied perceptions of local food are. The elements of which the perceptions consist...... 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...

  18. 局部FC-一致空间内的广义拟变分包含组及其应用(I)%Systems of Generalized Quasi-Variational Inclusions in Locally FC-Uniform Spaces and Applications (I)

    Institute of Scientific and Technical Information of China (English)

    丁协平

    2009-01-01

    In this paper, we introduce and study some new classes of systems of generalized quasi-variational inclusion problems and simultaneous generalized quasi-variational inclusion problems in locally FC-uniform spaces. By using a Himmelberg type fixed point theorem in locally FC-uniform spaces due to author, some new existence theorems of solutions for the system of generalized quasi-variational inclusion problems and the system of simultaneous generalized quasi-variational inclusion problems are proved in locally FC-uniform spaces. These results improve and generalize many known results in literature from closed convex subsets of locally convex topological vector spaces to locally FC-uniform spaces without convexity structure under weaker assumptions. Some applications of these results will be given in follow-up papers.%在局部FC-一致空间内引入和研究了某些新的广义拟变分包含组和联立广义拟变分包含组.应用作者在局部FC-一致空间得到的Himmelberg型不动点定理,在局部FC-一致空间内对广义拟变分包含组和联立广义拟变分包含组的解证明了某些新的存在性定理.这些结果在较弱的假设下将文献中很多已知结果从局部凸拓朴矢量空间的闭凸子集推广到没有凸性结构的局部FC-一致空间.这些结果的某些应用,将在一篇后继文章中给出.

  19. 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.

  20. Structural, electronic and optical properties of ilmenite and perovskite CdSnO3 from DFT calculations.

    Science.gov (United States)

    Sesion, P D; Henriques, J M; Barboza, C A; Albuquerque, E L; Freire, V N; Caetano, E W S

    2010-11-03

    CdSnO(3) ilmenite and perovskite crystals were investigated using both the local density and generalized gradient approximations, LDA and GGA, respectively, of the density functional theory (DFT). The electronic band structures, densities of states, dielectric functions, optical absorption and reflectivity spectra related to electronic transitions were obtained, as well as the infrared absorption spectra after computing the vibrational modes of the crystals at q = 0. Dielectric optical permittivities and polarizabilities at ω = 0 and ∞ were also calculated. The results show that GGA-optimized geometries are more accurate than LDA ones, and the Kohn-Sham band structures obtained for the CdSnO(3) polymorphs confirm that ilmenite has an indirect band gap, while perovskite has a direct band gap, both being semiconductors. Effective masses for both crystals are obtained for the first time, being highly isotropic for electrons and anisotropic for holes. The optical properties reveal a very small degree of anisotropy of both crystals with respect to different polarization planes of incident light. The phonon calculation at q = 0 for perovskite CdSnO(3) does not show any imaginary frequencies, in contrast to a previous report suggesting the existence of a more stable crystal of perovskite CdSnO(3) with ferroelectric properties.

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

    Science.gov (United States)

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

    2015-05-27

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

  2. Structural, electronic and optical properties of ilmenite and perovskite CdSnO{sub 3} from DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Sesion Jr, P D [Escola de Ciencias e Tecnologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, Rio Grande do Norte (Brazil); Henriques, J M [Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, Rio Grande do Norte (Brazil); Barboza, C A; Albuquerque, E L [Departamento de Biofisica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-900 Natal, Rio Grande do Norte (Brazil); Freire, V N [Departamento de Fisica, Universidade Federal do Ceara, 60455-970 Fortaleza, Ceara (Brazil); Caetano, E W S, E-mail: ewcaetano@gmail.co [Instituto Federal de Educacao, Ciencia e Tecnologia do Ceara, Avenida 13 de Maio, 2081, Benfica, 60040-531 Fortaleza, Ceara (Brazil)

    2010-11-03

    CdSnO{sub 3} ilmenite and perovskite crystals were investigated using both the local density and generalized gradient approximations, LDA and GGA, respectively, of the density functional theory (DFT). The electronic band structures, densities of states, dielectric functions, optical absorption and reflectivity spectra related to electronic transitions were obtained, as well as the infrared absorption spectra after computing the vibrational modes of the crystals at q = 0. Dielectric optical permittivities and polarizabilities at {omega} = 0 and {infinity} were also calculated. The results show that GGA-optimized geometries are more accurate than LDA ones, and the Kohn-Sham band structures obtained for the CdSnO{sub 3} polymorphs confirm that ilmenite has an indirect band gap, while perovskite has a direct band gap, both being semiconductors. Effective masses for both crystals are obtained for the first time, being highly isotropic for electrons and anisotropic for holes. The optical properties reveal a very small degree of anisotropy of both crystals with respect to different polarization planes of incident light. The phonon calculation at q = 0 for perovskite CdSnO{sub 3} does not show any imaginary frequencies, in contrast to a previous report suggesting the existence of a more stable crystal of perovskite CdSnO{sub 3} with ferroelectric properties.

  3. 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.

  4. Accurate ionization potential of semiconductors from efficient density functional calculations

    Science.gov (United States)

    Ye, Lin-Hui

    2016-07-01

    Despite its huge successes in total-energy-related applications, the Kohn-Sham scheme of density functional theory cannot get reliable single-particle excitation energies for solids. In particular, it has not been able to calculate the ionization potential (IP), one of the most important material parameters, for semiconductors. We illustrate that an approximate exact-exchange optimized effective potential (EXX-OEP), the Becke-Johnson exchange, can be used to largely solve this long-standing problem. For a group of 17 semiconductors, we have obtained the IPs to an accuracy similar to that of the much more sophisticated G W approximation (GWA), with the computational cost of only local-density approximation/generalized gradient approximation. The EXX-OEP, therefore, is likely as useful for solids as for finite systems. For solid surfaces, the asymptotic behavior of the vx c has effects similar to those of finite systems which, when neglected, typically cause the semiconductor IPs to be underestimated. This may partially explain why standard GWA systematically underestimates the IPs and why using the same GWA procedures has not been able to get an accurate IP and band gap at the same time.

  5. Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations

    Energy Technology Data Exchange (ETDEWEB)

    Kraisler, Eli; Kronik, Leeor [Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100 (Israel)

    2014-05-14

    The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functional theory (DFT), even in principle. The two gaps differ precisely by the derivative discontinuity, namely, an abrupt change in slope of the exchange-correlation energy as a function of electron number, expected across an integer-electron point. Popular approximate functionals are thought to be devoid of a derivative discontinuity, strongly compromising their performance for prediction of spectroscopic properties. Here we show that, in fact, all exchange-correlation functionals possess a derivative discontinuity, which arises naturally from the application of ensemble considerations within DFT, without any empiricism. This derivative discontinuity can be expressed in closed form using only quantities obtained in the course of a standard DFT calculation of the neutral system. For small, finite systems, addition of this derivative discontinuity indeed results in a greatly improved prediction for the fundamental gap, even when based on the most simple approximate exchange-correlation density functional – the local density approximation (LDA). For solids, the same scheme is exact in principle, but when applied to LDA it results in a vanishing derivative discontinuity correction. This failure is shown to be directly related to the failure of LDA in predicting fundamental gaps from total energy differences in extended systems.

  6. Ghost-interaction correction in ensemble density-functional theory for excited states with and without range separation

    Science.gov (United States)

    Alam, Md. Mehboob; Knecht, Stefan; Fromager, Emmanuel

    2016-07-01

    Ensemble density-functional theory (eDFT) suffers from the so-called "ghost-interaction" error when approximate exchange-correlation functionals are used. In this work, we present a rigorous ghost-interaction correction (GIC) scheme in the context of range-separated eDFT. The method relies on an exact decomposition of the ensemble short-range exchange-correlation energy into a multideterminantal exact exchange term, which involves the long-range interacting ensemble density matrix, instead of the Kohn-Sham (KS) one, and a complementary density-functional correlation energy. A generalized adiabatic connection formula is derived for the latter. In order to perform practical calculations, the complementary correlation functional is simply modeled by its ground-state local density approximation (LDA), while long-range interacting ground- and excited-state wave functions are obtained self-consistently by combining a long-range configuration-interaction calculation with a short-range LDA potential. We show that the GIC reduces the curvature of approximate range-separated ensemble energies drastically while providing considerably more accurate excitation energies, even for charge-transfer and double excitations. Interestingly, the method performs well also in the context of standard KS-eDFT, which is recovered when the range-separation parameter is set to 0.

  7. 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).

  8. Perspective: How good is DFT for water?

    Science.gov (United States)

    Gillan, Michael J.; Alfè, Dario; Michaelides, Angelos

    2016-04-01

    Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, surface science, biology, and the earth sciences. Nevertheless, many widely used approximations for the exchange-correlation (XC) functional describe the properties of pure water systems with an accuracy that is not fully satisfactory. The explicit inclusion of dispersion interactions generally improves the description, but there remain large disagreements between the predictions of different dispersion-inclusive methods. We present here a review of DFT work on water clusters, ice structures, and liquid water, with the aim of elucidating how the strengths and weaknesses of different XC approximations manifest themselves across this variety of water systems. Our review highlights the crucial role of dispersion in describing the delicate balance between compact and extended structures of many different water systems, including the liquid. By referring to a wide range of published work, we argue that the correct description of exchange-overlap interactions is also extremely important, so that the choice of semi-local or hybrid functional employed in dispersion-inclusive methods is crucial. The origins and consequences of beyond-2-body errors of approximate XC functionals are noted, and we also discuss the substantial differences between different representations of dispersion. We propose a simple numerical scoring system that rates the performance of different XC functionals in describing water systems, and we suggest possible future developments.

  9. 赋广义Orlicz范数Orlicz函数空间的局部一致凸性%Locally Uniform Rotundity in Orlicz Function Spaces Equipped with the Generalized Orlicz Norm

    Institute of Scientific and Technical Information of China (English)

    段丽芬; 左明霞; 崔云安

    2014-01-01

    Using convex theories of Banach spaces,the authors studied locally uniform rotundity and weakly locally uniform rotundity of the Orlicz function spaces equipped with the generalized Orlicz norm and obtained sufficient and necessary conditions so as to make them be locally uniform rotund and weakly locally uniform rotund.%利用Banach空间凸性理论研究赋广义 Orlicz 范数 Orlicz 函数空间的局部一致凸和弱局部一致凸问题,得到了 Orlicz函数空间关于广义 Orlicz范数局部一致凸和弱局部一致凸的条件。

  10. Simulated scaling method for localized enhanced sampling and simultaneous "alchemical" free energy simulations: a general method for molecular mechanical, quantum mechanical, and quantum mechanical/molecular mechanical simulations.

    Science.gov (United States)

    Li, Hongzhi; Fajer, Mikolai; Yang, Wei

    2007-01-14

    A potential scaling version of simulated tempering is presented to efficiently sample configuration space in a localized region. The present "simulated scaling" method is developed with a Wang-Landau type of updating scheme in order to quickly flatten the distributions in the scaling parameter lambdam space. This proposal is meaningful for a broad range of biophysical problems, in which localized sampling is required. Besides its superior capability and robustness in localized conformational sampling, this simulated scaling method can also naturally lead to efficient "alchemical" free energy predictions when dual-topology alchemical hybrid potential is applied; thereby simultaneously, both of the chemically and conformationally distinct portions of two end point chemical states can be efficiently sampled. As demonstrated in this work, the present method is also feasible for the quantum mechanical and quantum mechanical/molecular mechanical simulations.

  11. Local interactions influence the fibrillation kinetics, structure and dynamics of Aβ(1-40) but leave the general fibril structure unchanged.

    Science.gov (United States)

    Adler, Juliane; Scheidt, Holger A; Krüger, Martin; Thomas, Lars; Huster, Daniel

    2014-04-28

    A series of peptide mutants was studied to understand the influence of local physical interactions on the fibril formation mechanism of amyloid β (Aβ)(1-40). In the peptide variants, the well-known hydrophobic contact between residues phenylalanine 19 and leucine 34 was rationally modified. In single site mutations, residue phenylalanine 19 was replaced by amino acids that introduce higher structural flexibility by a glycine mutation or restrict the backbone flexibility by introduction of proline. Next, the aromatic phenylalanine was replaced by tyrosine or tryptophan, respectively, to probe the influence of additional hydrogen bond forming capacity in the fibril interior. Furthermore, negatively charged glutamate or positively charged lysine was introduced to probe the influence of electrostatics. In double mutants, the hydrophobic contact was replaced by a putative salt bridge (glutamate and lysine) or two electrostatically repelling lysine residues. The influence of these mutations on the fibrillation kinetics and morphology, cross-β structure as well as the local structure and dynamics was probed using fluorescence, transmission electron microscopy, X-ray diffraction, and solid-state NMR spectroscopy. While the fibrillation kinetics and the local structure and dynamics of the peptide variants were influenced by the introduction of these local fields, the overall morphology and cross-β structure of the fibrils remained very robust against all the probed interactions. Overall, 7 out of the 8 mutated peptides formed fibrils of very similar morphology compared to the wildtype. However, characteristic local structural and dynamical changes indicate that amyloid fibrils show an astonishing ability to respond to local perturbations but overall show a very homogenous mesoscopic organization.

  12. Systems of Simultaneous Generalized Vector Quasi-equilibrium Problems in Locally FC-uniform Spaces%局部FC-一致空间内的联立广义矢量拟平衡问题组

    Institute of Scientific and Technical Information of China (English)

    丁协平

    2009-01-01

    Some new systems of generalized vector quasi-equilibrium problems and simultaneous generalized vector quasi-equihbrium problems are introduced and studied in locally FC-uniform spaces. By using a KKM type theorem and a Himmelberg type fixed point theorem in locally FC-uniform spaces due to author, a new coincidence point theorem for two families of set-valuod mappings is first proved in locally FC-uniform spaces. As applications,some new existence theorems of solutions for the systems of generalized vector quasi-equilibrium problems and the systems of simultaneous generalized vector quasi-equilibrium problems are obtained in locally FC-unfform spaces.These results generalize some known results in literature.%在局部FC-一致空间内引入和研究了某些新的广义矢量拟平衡问题组和联立广义矢量拟平衡问题组.应用KKM型定理和作者在局部FC-一致空间得到的Himmelberg型不动点定理,首先在局部FC-一致空间内对两族集值映象证明了一个新的重合点定理.作为应用,在局部FC-一致空间内得到了广义矢量拟平衡问题组和联立广义矢量拟平衡问题组的解的某些新的存在性定理.这些结果推广了文献中某些已知结果.

  13. Localized shocks

    CERN Document Server

    Roberts, Daniel A; Susskind, Leonard

    2014-01-01

    We study products of precursors of spatially local operators, $W_{x_{n}}(t_{n}) ... W_{x_1}(t_1)$, where $W_x(t) = e^{-iHt} W_x e^{iHt}$. Using chaotic spin-chain numerics and gauge/gravity duality, we show that a single precursor fills a spatial region that grows linearly in $t$. In a lattice system, products of such operators can be represented using tensor networks. In gauge/gravity duality, they are related to Einstein-Rosen bridges supported by localized shock waves. We find a geometrical correspondence between these two descriptions, generalizing earlier work in the spatially homogeneous case.

  14. Local Duality for 2-Dimensional Local Ring

    Indian Academy of Sciences (India)

    Belgacem Draouil

    2008-11-01

    We prove a local duality for some schemes associated to a 2-dimensional complete local ring whose residue field is an -dimensional local field in the sense of Kato–Parshin. Our results generalize the Saito works in the case =0 and are applied to study the Bloch–Ogus complex for such rings in various cases.

  15. A general toolbox for the calculation of higher-order molecular properties using SCF wave functions at the one-, two- and four-component levels of theory

    Science.gov (United States)

    Ruud, Kenneth; Bast, Radovan; Gao, Bin; Thorvaldsen, Andreas J.; Ekström, Ulf; Visscher, Lucas

    2012-12-01

    We outline a new approach for the calculation of higher-order molecular properties for self-consistent field (SCF) wave functions (or Kohn-Sham density-functional theory) expressed in time- and perturbation-dependent basis sets. The approach is based on an atomic-orbital-based, open-ended quasienergy derivative formalism, and is applicable for use in linear scaling SCF calculations. In order to enable the calculation of any response property, we have also developed open- ended one- and two-electron integral derivative programs, as well as a program that can calculate derivatives of exchange- correlation functionals to any order using automatic differentiation. These modules have been interfaced to both the Dalton and DIRAC programs. This allows us to calculate molecular properties at the one-, two- and four-component levels of theory using a common theoretical framework and code.

  16. Energy dependence of localization with interactions and disorder: The generalized inverse participation ratio of an ensemble of two-site Anderson-Hubbard systems

    Science.gov (United States)

    Perera, J.; Wortis, R.

    2015-08-01

    After Anderson's prediction of disorder-induced insulating behavior, extensive work found no singularities in the density of states of localized systems. However, Johri and Bhatt [Phys. Rev. Lett. 109, 076402 (2012), 10.1103/PhysRevLett.109.076402 and Phys. Rev. B 86, 125140 (2012), 10.1103/PhysRevB.86.125140] recently uncovered the existence of a nonanalyticity in the density of states near the band edge of noninteracting systems with bounded disorder, in an energy range outside that captured by previous work. Moreover, this feature marks the boundary of an energy range in which the localization is sharply suppressed. Given strong current interest in the effect of interactions on disordered systems, we explore here the effect of a Hubbard U interaction on this behavior. We find that in ensembles of small systems a cusp in the density of states persists and continues to be associated with a sharp suppression of the localization. We explore the origins of this behavior and discuss its connection with many-body localization.

  17. Attosecond time delay in valence photoionization and photorecombination of argon: a TDLDA study

    CERN Document Server

    Magrakvelidze, Maia; Dixit, Gopal; Ivanov, Misha; Chakraborty, Himadri S

    2015-01-01

    We determine and analyze the quantum phases and time delays in photoionization and photorecombination of valence 3p and 3s electrons of argon using the Kohn-Sham local density functional approach. The time-dependent local density approximation (TDLDA) is used to account for the electron correlation. Resulting attosecond Wigner-Smith time delays show excellent agreements with two recent independent experiments on argon that measured the relative 3s-3p time delay in photoionization [Physical Review Letters {\\bf 106}, 143002 (2011)] and the delay in 3p photorecombination [Physical Review Letters {\\bf 112}, 153002 (2014)

  18. Local Linearizability

    OpenAIRE

    Haas, Andreas; Henzinger, Thomas A.; Holzer, Andreas; Kirsch, Christoph M.; Lippautz, Michael; Payer, Hannes; Sezgin, Ali; Sokolova, Ana; Veith, Helmut

    2015-01-01

    The semantics of concurrent data structures is usually given by a sequential specification and a consistency condition. Linearizability is the most popular consistency condition due to its simplicity and general applicability. Nevertheless, for applications that do not require all guarantees offered by linearizability, recent research has focused on improving performance and scalability of concurrent data structures by relaxing their semantics. In this paper, we present local linearizability,...

  19. GENERAL: Direct implementation of a scalable non-local multi-qubit controlled phase gate via optical fibres and adiabatic passage

    Science.gov (United States)

    Tang, Yao-Xiang; Lin, Xiu-Min; Lin, Gong-Wei; Chen, Li-Bo; Huang, Xiu-Hua

    2008-12-01

    This paper presents a direct implementation scheme of the non-local multi-qubit controlled phase gate by using optical fibres and adiabatic passage. The smaller operation number for implementing the multi-qubit controlled phase gate and needlessness for addressing individually save physical resource and lower the difficulties of experiment. Meanwhile, the scheme is immune from some decoherence effects such as the atomic spontaneous emission and fibre loss. In principle, it is scalable.

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

    CERN Document Server

    Saaidi, K; Saaidi, Khaled; Khorrami, Mohammad

    2002-01-01

    The large-group behavior of the nonlocal YM$_2$'s and gYM$_2$'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 nonlocal YM$_2$'s on a cylinder with some special bounary conditions are also obtained.

  1. A general correlation inequality and the Almost Sure Local Limit Theorem for random sequences in the domain of attraction of a stable law

    OpenAIRE

    Rita, Giuliano; Zbigniew, S. Szewczak

    2014-01-01

    In the present paper we obtain a new correlation inequality and use it for the purpose of extending the theory of the Almost Sure Local Limit Theorem to the case of lattice random sequences in the domain of attraction of a stable law. In particular, we prove ASLLT in the case of the normal domain of attraction of $\\alpha$--stable law, $\\alpha\\in(1,2)$.

  2. Conserving the linear momentum in stochastic dynamics: Dissipative particle dynamics as a general strategy to achieve local thermostatization in molecular dynamics simulations.

    Science.gov (United States)

    Passler, Peter P; Hofer, Thomas S

    2017-02-15

    Stochastic dynamics is a widely employed strategy to achieve local thermostatization in molecular dynamics simulation studies; however, it suffers from an inherent violation of momentum conservation. Although this short-coming has little impact on structural and short-time dynamic properties, it can be shown that dynamics in the long-time limit such as diffusion is strongly dependent on the respective thermostat setting. Application of the methodically similar dissipative particle dynamics (DPD) provides a simple, effective strategy to ensure the advantages of local, stochastic thermostatization while at the same time the linear momentum of the system remains conserved. In this work, the key parameters to employ the DPD thermostats in the framework of periodic boundary conditions are investigated, in particular the dependence of the system properties on the size of the DPD-region as well as the treatment of forces near the cutoff. Structural and dynamical data for light and heavy water as well as a Lennard-Jones fluid have been compared to simulations executed via stochastic dynamics as well as via use of the widely employed Nose-Hoover chain and Berendsen thermostats. It is demonstrated that a small size of the DPD region is sufficient to achieve local thermalization, while at the same time artifacts in the self-diffusion characteristic for stochastic dynamics are eliminated. © 2016 Wiley Periodicals, Inc.

  3. Predict Gram-Positive and Gram-Negative Subcellular Localization via Incorporating Evolutionary Information and Physicochemical Features Into Chou's General PseAAC.

    Science.gov (United States)

    Sharma, Ronesh; Dehzangi, Abdollah; Lyons, James; Paliwal, Kuldip; Tsunoda, Tatsuhiko; Sharma, Alok

    2015-12-01

    In this study, we used structural and evolutionary based features to represent the sequences of gram-positive and gram-negative subcellular localizations. To do this, we proposed a normalization method to construct a normalize Position Specific Scoring Matrix (PSSM) using the information from original PSSM. To investigate the effectiveness of the proposed method we compute feature vectors from normalize PSSM and by applying support vector machine (SVM) and naïve Bayes classifier, respectively, we compared achieved results with the previously reported results. We also computed features from original PSSM and normalized PSSM and compared their results. The archived results show enhancement in gram-positive and gram-negative subcellular localizations. Evaluating localization for each feature, our results indicate that employing SVM and concatenating features (amino acid composition feature, Dubchak feature (physicochemical-based features), normalized PSSM based auto-covariance feature and normalized PSSM based bigram feature) have higher accuracy while employing naïve Bayes classifier with normalized PSSM based auto-covariance feature proves to have high sensitivity for both benchmarks. Our reported results in terms of overall locative accuracy is 84.8% and overall absolute accuracy is 85.16% for gram-positive dataset; and, for gram-negative dataset, overall locative accuracy is 85.4% and overall absolute accuracy is 86.3%.

  4. Reflections on the Implementation of General Medical Ed-ucation in Local Medical Colleges%对地方医学院校开展全科医学教育的思考

    Institute of Scientific and Technical Information of China (English)

    李佳凌; 邹礼乐; 巫岳龙

    2015-01-01

    With the rapid development of China's economy and the continuous progress of science and technology, general medi-cal science, as a brand new medical field, has been developed in China. With the formulation of the definition of general medical science, the implementation of general medical education has become an important measure of medical teaching reform in medical colleges in recent years. With the practice and experi-ence of general medical education development in domestic medical colleges as the enlightenment, combined with the imple-mentation of general medical education in local medical colleges, this paper discusses the strategies for the sustainable develop-ment of general medical education in local medical colleges, so as to promote the continuous development of general medical edu-cation.%随着我国经济的飞速发展、科学技术的不断进步,全科医学作为一个全新的医学领域在中国得以发展,随着全科医学概念的提出,全科医学教育的开展成为近年来各大医学院校重要的医学教学改革措施之一。以国内高等医学院校发展全科医学教育的实践和经验为启示,结合地方医学院校全科医学教育的开展情况,思考地方医学院校全科医学教育可持续发展的策略,以促进全科医学教育工作的不断发展。

  5. Generalized polaron ansatz for the ground state of the sub-Ohmic spin-boson model: an analytic theory of the localization transition.

    Science.gov (United States)

    Chin, Alex W; Prior, Javier; Huelga, Susana F; Plenio, Martin B

    2011-10-14

    The sub-Ohmic spin-boson model possesses a quantum phase transition at zero temperature between a localized and a delocalized phase, whose properties have so far only been extracted by numerical approaches. Here we present an extension of the Silbey-Harris variational polaron ansatz which allows us to develop an analytical theory which correctly describes a continuous transition with mean-field exponents for 0

  6. El desempeño del sector de la construcción en el Partido de General Pueyrredon. Sus aportes a la economía local

    OpenAIRE

    Labrunée, María Eugenia; Volpato, Guillermo

    2013-01-01

    Se presentan estimaciones de indicadores económicos, ocupacionales y el desempeño de otras actividades económicas vinculadas como proveedores industriales de insumos y canales de venta mayorista y minorista de bienes y servicios. Con ello, se espera contribuir al análisis del funcionamiento de la economía local, permitiendo conocer la importancia relativa de actividades económicas tradicionales y no tradicionales, como las interrelaciones existentes entre las mismas. La base a partir de la cu...

  7. GENERAL EQUILIBRIUM

    Directory of Open Access Journals (Sweden)

    Monique Florenzano

    2008-09-01

    Full Text Available General equilibrium is a central concept of economic theory. Unlike partial equilibrium analysis which study the equilibrium of a particular market under the clause “ceteris paribus” that revenues and prices on the other markets stay approximately unaffected, the ambition of a general equilibrium model is to analyze the simultaneous equilibrium in all markets of a competitive economy. Definition of the abstract model, some of its basic results and insights are presented. The important issues of uniqueness and local uniqueness of equilibrium are sketched; they are the condition for a predictive power of the theory and its ability to allow for statics comparisons. Finally, we review the main extensions of the general equilibrium model. Besides the natural extensions to infinitely many commodities and to a continuum of agents, some examples show how economic theory can accommodate the main ideas in order to study some contexts which were not thought of by the initial model

  8. Changes in and Associations Among Functional Status and Perceived Quality of Life of Patients With Metastatic/Locally Advanced Cancer Receiving Rehabilitation for General Disability.

    Science.gov (United States)

    Sekine, Ryuichi; Ogata, Masami; Uchiyama, Ikuyo; Miyakoshi, Koichi; Uruma, Megumi; Miyashita, Mitsunori; Morita, Tatsuya

    2015-11-01

    The primary aims were to clarify the changes in the functional status and quality of life of patients with metastatic/locally advanced cancer who received rehabilitation therapy. This is a cohort study, and all consecutive patients who received rehabilitation therapy were evaluated before and 2 weeks after. Outcome measures were the Functional Independence Measure (FIM), perceived independence, and overall quality of life (European Organization for Research and Treatment of Cancer C30). A total of 128 patients were included. Although the FIM score significantly decreased, the overall quality of life significantly increased. Even in the patients with deteriorated FIM scores, the overall quality of life was maintained despite a significantly decreased perceived independence. Terminally ill patients with cancer who received a rehabilitation program maintained their overall quality of life despite an objective decline in the physical functional status.

  9. 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 modeled...... 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....

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

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Yongbin [Iowa State Univ., Ames, IA (United States)

    2004-01-01

    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 AlMgB14.

  11. Effect Of Non-metal Elements (C, N, S) As Anionic Dopants On Electronic Structure Of Tio2-Anatase By Density-Functional Theory Approach

    OpenAIRE

    Hari Sutrisno

    2016-01-01

    This article is a theoritical approach to calculate the electronic structure of undoped- and non-metal anions doped-TiO2-anatase. The objective of the research is to calculate abinitio the band structure and the density of states (DOS) of undoped-, C-, N-, and S-doped TiO2-anatase. Kohn-Sham equations are performed with the density functional theory (DFT) using the local density approximation (LDA) for exchange-correlation functional. The first-principle calculations were done using supercell...

  12. Thermally driven hopping and electron transport in amorphous materials from density functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Abtew, Tesfaye A; Drabold, D A [Department of Physics and Astronomy, Ohio University, Athens, OH 45701-2979 (United States)

    2004-11-10

    In this paper we study electron dynamics and transport in models of amorphous silicon and amorphous silicon hydride. By integrating the time-dependent Kohn-Sham equation, we compute the time evolution of electron states near the gap, and study the spatial and spectral diffusion of these states due to lattice motion. We perform these calculations with a view to developing ab initio hopping transport methods. The techniques are implemented with the ab initio local basis code SIESTA, and may be applicable to molecular, biomolecular and other condensed matter systems.

  13. Benchmark density functional theory calculations for nanoscale conductance

    DEFF Research Database (Denmark)

    Strange, Mikkel; Bækgaard, Iben Sig Buur; Thygesen, Kristian Sommer;

    2008-01-01

    We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code...... in combination with maximally localized Wannier functions and the norm-conserving pseudopotential code SIESTA which applies an atomic orbital basis set. All calculations have been converged with respect to the supercell size and the number of k(parallel to) points in the surface plane. For all systems we find...

  14. Density functional calculations of nanoscale conductance

    Energy Technology Data Exchange (ETDEWEB)

    Koentopp, Max; Chang, Connie [Department of Chemistry and Chemical Biology, Rutgers University, 610 Taylor Road, Piscataway, NJ 08854 (United States); Burke, Kieron [Department of Chemistry, UC Irvine, 1102 Natural Sciences 2, Irvine, CA 92697 (United States); Car, Roberto [Department of Chemistry and Princeton Institute for the Science and Technology of Materials (PRISM), Princeton University, Princeton, NJ 08544 (United States)

    2008-02-27

    Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, exchange-correlation corrections to the current are missed by the standard methodology. For finite bias, a new methodology for performing calculations can be rigorously derived using an extension of time-dependent current density functional theory from the Schroedinger equation to a master equation. (topical review)

  15. 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

  16. Through the '80s: thinking globally, acting locally. [Combined Canadian Futures Society and Third General Assembly of World Future Society

    Energy Technology Data Exchange (ETDEWEB)

    Feather, F. (ed.)

    1980-01-01

    This volume was prepared in conjunction with the First Global Conference on the Future, held in Toronto, Canada, July 20-24, 1980. The conference combined the Third General Assembly of the World Future Society and the fifth annual conference of the Canadian Futures Society. The 59 papers presented here were selected from the very large number submitted to the conference committee; space limitations permitted only a small number of papers to be published in this volume. Included also are: the foreword, Mystery of the Future, by Edward R. Schreyer, Governor General of Canada; preface, A Time for Action, by Maurice F. Strong; introduction, Transition to Harmonic Globalism, by Frank Feather; conclusion, What We Must Do: An Agenda for Futurists; and postscript, The Challenge of the '80s, by Aurelio Peccei. The papers were presented under the following topics: The Trauma of Change (4); A Global Perspective (7); Inventorying Our Resources (7); The International Context (8); Economics: Getting Down to Business (9); Human Values: Personal, Social, Religious (6); Communications: Connecting Ourselves Together (4); Education: Learning to Meet Tomorrow (4); Health: New Approaches to Staying Fit (3); Futurism as a Way of Life (5); and Dreams into Action: Methods and Real-Life Experience (2).

  17. Semi-Classical and Quantized-Field Descriptions of Light Propagation in General Non-Local and Non-Stationary Dispersive and Absorbing Media

    Science.gov (United States)

    Jacobs, Verne

    2016-05-01

    Semi-classical and quantum-field descriptions for the interaction of light with matter are systematically discussed. Applications of interest include resonant pump-probe optical phenomena, such as electromagnetically induced transparency. In the quantum-mechanical description of matter systems, we introduce a general reduced-density-matrix framework. Time-domain (equation-of-motion) and frequency-domain (resolvent-operator) formulations are developed in a unified and self-consistent manner, using a Liouville-space operator representation. In the semi-classical description, the electromagnetic field is described as a classical field satisfying the Maxwell equations. Compact Liouville-space operator expressions are derived for the linear and the general (n'th order) non-linear electromagnetic-response tensors describing moving many-electron systems. The tetradic matrix elements of the Liouville-space self-energy operators are evaluated for environmental collisional and radiative interactions. The quantized-field approach is essential for a fully self-consistent quantum-mechanical description. Work supported by the Office of Naval Research through the Basic Research Program at The Naval Research Laboratory.

  18. 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

    CERN Document Server

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

    2014-01-01

    Our dataset contains spectroscopic observations of 29 globular clusters in the Magellanic Clouds and the Milky Way performed with VLT/X-shooter. 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. The packaged pipeline provided by ESO (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 and for optimally extracting point sources. Regular observations of spectrophotometric standard stars allow us to detect instrumental variability, which n...

  19. La uniformidad temática en las secciones de internacional de los diarios madrileños de información general frente a las secciones locales

    Directory of Open Access Journals (Sweden)

    Luis Izquierdo Labella

    2012-03-01

    Full Text Available Los medios de comunicación avanzan de forma progresiva hacia la uniformidad en la elección de las noticias que integran sus espacios informativos. Pero mientras algunas secciones como internacional lo hacen en mayor medida, otras, como las secciones locales, mantienen un mayor grado de variedad temática. Mediante el análisis de las secciones de Internacional y Local de los cuatro principales diarios madrileños de información general, esta investigación clarifica que el grado de coincidencia temática de las primeras duplica al que presentan las segundas. A pesar de las redes de corresponsales propias de los diarios, factores como las agencias internacionales de noticias y los medios de comunicación de los países que son referencia para España llevan a las secciones de Internacional a conformar una agenda temática más limitada por el elevado grado de coincidencia. En el ámbito local, sin embargo, la menor influencia exterior permite a los diarios expresar una mayor variedad de noticias y ofrecer mayor amplitud a la agenda temática local.

  20. Isotopes in the Hueco Bolson aquifer, Texas (USA) and Chihuahua (Mexico): local and general implications for recharge sources in alluvial basins

    Science.gov (United States)

    Eastoe, Christopher J.; Hibbs, Barry J.; Olivas, Alfredo Granados; Hogan, James F.; Hawley, John; Hutchison, William R.

    2008-06-01

    Stable isotope data for the Hueco Bolson aquifer (Texas, USA and Chihuahua, Mexico) distinguish four water types. Two types relate to recharge from the Rio Grande: pre-dam (pre-1916) river water with oxygen-18 and deuterium (δ18O, δD, ‰) from (-11.9, -90) to (-10.1, -82), contrasts with present-day river water (-8.5, -74) to (-5.3, -56). Pre-dam water is found beneath the Rio Grande floodplain and Ciudad Juárez, and is mixed with post-dam river water beneath the floodplain. Two other types relate to recharge of local precipitation; evidence of temporal change of precipitation isotopes is present in both types. Recharge from the Franklin and Organ Mountains plots between (-10.9, -76) and (-8.5, -60) on the global meteoric water line (GMWL), and is found along the western side of the Hueco Bolson, north of the Rio Grande. Recharge from the Diablo Plateau plots on an evaporation trend originating on the GMWL near (-8.5, -58). This water is found in the southeastern Hueco Bolson, north of the river; evaporation may be related to slow recharge through fine-grained sediment. Pre-dam water, recognizable by isotope composition, provides information on groundwater residence times in this and other dammed river basins.

  1. Electron transport calculations in warm dense matter using scattering cross sections

    CERN Document Server

    Burrill, D J; Charest, M R J; Starrett, C E

    2015-01-01

    The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested through a comparison to accurate but expensive Kohn-Sham density functional theory molecular dynamics (KS-DFT-MD) calculations. The comparison is made for several elements and mixtures and for a wide range of temperatures and densities, and reveals a preferred method that generally gives very good agreement with the KSDFT-MD results, but at a fraction of the computational cost.

  2. Ghost interaction correction in ensemble density-functional theory for excited states with and without range separation

    CERN Document Server

    Alam, Md Mehboob; Fromager, Emmanuel

    2016-01-01

    Ensemble density-functional theory (eDFT) suffers from the "ghost-interaction" (GI) error when approximate exchange-correlation functionals are used. In this letter, we present a rigorous GI correction (GIC) in the context of multideterminantal range-separated eDFT. The method, which relies on a double generalized adiabatic connection for ensembles, is equally applicable to standard Kohn-Sham eDFT. We show that GIC reduces the curvature of approximate ensemble energies drastically while providing considerably more accurate excitation energies, even for charge-transfer and double excitations.

  3. The Importance of being consistent

    CERN Document Server

    Wasserman, Adam; Jiang, Kaili; Kim, Min-Cheol; Sim, Eunji; Burke, Kieron

    2016-01-01

    We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generalizes all aspects of standard DFT. In each case, the analysis distinguishes between errors in approximate functionals versus errors in the self-consistent density. This yields insights into the origins of many errors in DFT calculations, especially those often attributed to self-interaction or delocalization error. In many classes of problems, errors can be substantially reduced by using `better' densities. We review the history of these approaches, many of their applications, and give simple pedagogical examples.

  4. 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.

  5. [Prevalence and distribution of stroke and transient ischemic insults: secondary data analysis of a representative sample of insured members of the General Local Insurance Dortmund].

    Science.gov (United States)

    Hartlapp, V; Köster, I; von Ferber, L

    1996-01-01

    Apoplexia is not only one of the leading causes of death, but also a major contributor to disability in the aged. Population based prevalence rates, though being of basic importance for describing and planning health care structures, are sparse in the Federal Republic of Germany. We estimated the prevalence of apoplexia and transient ischemic attack (TIA). Data were gathered from a 5% representative random sample of insured of the local statuatory health insurance (AOK) in Dortmund, Germany (n = 7447). Cases were identified by the diagnosis on medical certificates, being further validated internally by other patient data. The rough prevalence rate was 0.86% (m 0.79%, f 0.93%) for apoplexia and 0.6% (m 0.4%, f 0.78%) for TIA. Adjusted for age and sex to the whole population of the FRG (excluding the former German Democratic Republic) the prevalence rate was 0.75% (m 0.8%, f 0.7%) for apoplexia and 0.52% (m 0.41%, f 0.63%) for TIA. 65% of the insured with apoplexia were 70 years and older; their average age was 71.7 years. The average age of the insured with TIA was 65.4 years. Prevalence rates for apoplexia increased continuously by age and were higher for men than for women in all age groups. Prevalence rates for TIA also increased with age, but under men only to the age of 70; after that-simultaneous to a steep rise of apoplexia prevalence-no more TIAs were noticed.

  6. Localization and identification of transient power quality disturbances based on generalized S-transform%基于广义S变换的暂态电能质量扰动定位与识别

    Institute of Scientific and Technical Information of China (English)

    刘奇; 周雒维; 卢伟国

    2012-01-01

    S-transform has fixed time-frequency resolution, leading to poor results of localizing transient power quality disturbances. A new method to localize the disturbances is proposed based on generalized S-transform. The method detects mutation peak in the high frequency time-amplitude curve, in order to increase localization accuracy. At first, modulus time-frequency matrix is calculated by generalized S-transform, then the disturbances' start-stop time is localized using the high frequency time-amplitude curve, and four identification features are extracted according to maximum frequency spectrum curve, fundamental frequency amplitude curve and the localization results. At last, automatic classification of disturbance signals is performed by use of a rule-based decision tree. Simulation results show that the proposed localization method is simple and intuitive, with high accuracy. The number of identification features is small and they are effective with good classification results.This work is supported by National Natural Science Foundation of China (No. 51077137).%S变换由于时频分辨率固定,从而导致定位暂态电能质量扰动的效果差.提出一种基于广义S变换的扰动定位新方法,利用高频处时间幅值曲线的突变点峰值进行定位检测,以提高扰动的定位精度.首先通过广义S变换得到扰动信号的模时频矩阵,然后利用高频处时间幅值曲线定位扰动的起止时刻,再根据最大频谱曲线、基频幅值曲线与定位结果提取四个识别特征量,最后基于分类规则树方法实现扰动信号的自动分类.仿真结果表明,所提出的定位方法简单直观,精度较高;提取的识别特征量少而有效,分类效果良好.

  7. The local ensemble transform Kalman filter and the running-in-place algorithm applied to a global ocean general circulation model

    Science.gov (United States)

    Penny, S. G.; Kalnay, E.; Carton, J. A.; Hunt, B. R.; Ide, K.; Miyoshi, T.; Chepurin, G. A.

    2013-11-01

    The most widely used methods of data assimilation in large-scale oceanography, such as the Simple Ocean Data Assimilation (SODA) algorithm, specify the background error covariances and thus are unable to refine the weights in the assimilation as the circulation changes. In contrast, the more computationally expensive Ensemble Kalman Filters (EnKF) such as the Local Ensemble Transform Kalman Filter (LETKF) use an ensemble of model forecasts to predict changes in the background error covariances and thus should produce more accurate analyses. The EnKFs are based on the approximation that ensemble members reflect a Gaussian probability distribution that is transformed linearly during the forecast and analysis cycle. In the presence of nonlinearity, EnKFs can gain from replacing each analysis increment by a sequence of smaller increments obtained by recursively applying the forecast model and data assimilation procedure over a single analysis cycle. This has led to the development of the "running in place" (RIP) algorithm by Kalnay and Yang (2010) and Yang et al. (2012a,b) in which the weights computed at the end of each analysis cycle are used recursively to refine the ensemble at the beginning of the analysis cycle. To date, no studies have been carried out with RIP in a global domain with real observations. This paper provides a comparison of the aforementioned assimilation methods in a set of experiments spanning seven years (1997-2003) using identical forecast models, initial conditions, and observation data. While the emphasis is on understanding the similarities and differences between the assimilation methods, comparisons are also made to independent ocean station temperature, salinity, and velocity time series, as well as ocean transports, providing information about the absolute error of each. Comparisons to independent observations are similar for the assimilation methods but the observation-minus-background temperature differences are distinctly lower for

  8. Orbital nodal surfaces: Topological challenges for density functionals

    Science.gov (United States)

    Aschebrock, Thilo; Armiento, Rickard; Kümmel, Stephan

    2017-06-01

    Nodal surfaces of orbitals, in particular of the highest occupied one, play a special role in Kohn-Sham density-functional theory. The exact Kohn-Sham exchange potential, for example, shows a protruding ridge along such nodal surfaces, leading to the counterintuitive feature of a potential that goes to different asymptotic limits in different directions. We show here that nodal surfaces can heavily affect the potential of semilocal density-functional approximations. For the functional derivatives of the Armiento-Kümmel (AK13) [Phys. Rev. Lett. 111, 036402 (2013), 10.1103/PhysRevLett.111.036402] and Becke88 [Phys. Rev. A 38, 3098 (1988), 10.1103/PhysRevA.38.3098] energy functionals, i.e., the corresponding semilocal exchange potentials, as well as the Becke-Johnson [J. Chem. Phys. 124, 221101 (2006), 10.1063/1.2213970] and van Leeuwen-Baerends (LB94) [Phys. Rev. A 49, 2421 (1994), 10.1103/PhysRevA.49.2421] model potentials, we explicitly demonstrate exponential divergences in the vicinity of nodal surfaces. We further point out that many other semilocal potentials have similar features. Such divergences pose a challenge for the convergence of numerical solutions of the Kohn-Sham equations. We prove that for exchange functionals of the generalized gradient approximation (GGA) form, enforcing correct asymptotic behavior of the potential or energy density necessarily leads to irregular behavior on or near orbital nodal surfaces. We formulate constraints on the GGA exchange enhancement factor for avoiding such divergences.

  9. 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

  10. Local Professionals for Local Market

    Institute of Scientific and Technical Information of China (English)

    Wen Xiaojie

    2010-01-01

    @@ In the past three decades,the Chinese hotel industry has developed at a rapid pace,with the number of hotels-especially high star hotelsgrowing fast.In Beijing alone,there arc nearly 60 five-star hotels.With the development of the hotel industry.China has also begun to see the number of local hotel professionals,including senior managers,increase.Wen Xiaojie,Deputy General Manager and Owner's Representative of Sofitel Wanda Beijing,is among the most outstanding senior hotel managers.

  11. The Survey Research on the Status Quo of the General Education in the Local Agricultural Colleges%地方农业院校通识教育现状的调查分析与研究

    Institute of Scientific and Technical Information of China (English)

    柴明勤

    2011-01-01

    The current situations of implementation of general education of a certain agricultural college were investigated. The results showed that the students hope improve their own quality by general course; student' s satisfaction not high, 22.43% students think teachers' teaching level is high, and Japanese, Movie and TV Appreciation, French, General Psychology and Yoga were the most popular courses; The majority of students recognized curriculum elective system, but approval is not high; The implementation of the general education degree and elective intensity is accord with most the needs of their students. The improvement measures were put forward, i.e. the local agricultural colleges should provide conditions for the general education,enhance the timeliness of the general education's curriculum design,build the atmosphere for the teachers to participation in the general education actively,strengthen the publicity of general education and the campus environmental construction, expand the content of the general education.%调查了广州某农业院校通识教育的实施现状.结果表明,学生希望通过通识教育选修课的学习提高自身素质;学生对通识教育教师的满意度不高,仅有22.43%的学生认为教师的授课水平高,最受欢迎的通识课程为日语、影视鉴赏、法语、普通心理学和瑜伽;大部分学生认可通识课程选修制度,但是认可度不高;通识教育的实施程度及选修强度较符合大多数学生的需求.针对该现状提出了相应的改进措施,即地方农业院校要为开展通识教育创造条件,增强通识教育课程规划设计的实效性,营造教师积极参与通识教育的氛围,加强通识教育的宣传教育和校园环境建设,拓展通识教育的内容.

  12. GENERAL RELATIVITY AND METRIC OF LOCAL SUPERCLUSTER

    Directory of Open Access Journals (Sweden)

    Trunev A. P.

    2013-12-01

    Full Text Available It is shown that the metric of clusters of galaxies should be universal, depending only on the fundamental constants and compatible with the metric of the universe. There are examples of universal metrics obtained in Einstein's theory of gravitation. On the basis of axisymmetric solutions of Einstein’s equation proposed universal metric describing the properties of galaxies, groups and clusters of galaxies

  13. Multicomponent density functional theory embedding formulation.

    Science.gov (United States)

    Culpitt, Tanner; Brorsen, Kurt R; Pak, Michael V; Hammes-Schiffer, Sharon

    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(-) 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. Multicomponent density functional theory embedding formulation

    Science.gov (United States)

    Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.; Hammes-Schiffer, Sharon

    2016-07-01

    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- 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.

  15. Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion plus Selected Inversion

    OpenAIRE

    Lin, Lin

    2012-01-01

    We describe how to apply the recently developed pole expansion plus selected inversion (PEpSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating charge density, total energy, Helmholtz free energy and atomic forces without using the eigenvalues and eigenvectors of the Kohn-Sham Hamiltonian. We also show how to update the chemical potential without using Kohn-Sham...

  16. Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree-Fock Method Based on the Infinite-Order Douglas-Kroll-Hess Relativistic Hamiltonian with Local Unitary Transformation.

    Science.gov (United States)

    Nakajima, Yuya; Seino, Junji; Nakai, Hiromi

    2016-05-10

    An analytical energy gradient for the spin-dependent general Hartree-Fock method based on the infinite-order Douglas-Kroll-Hess (IODKH) method was developed. To treat realistic systems, the local unitary transformation (LUT) scheme was employed both in energy and energy gradient calculations. The present energy gradient method was numerically assessed to investigate the accuracy in several diatomic molecules containing fifth- and sixth-period elements and to examine the efficiency in one-, two-, and three-dimensional silver clusters. To arrive at a practical calculation, we also determined the geometrical parameters of fac-tris(2-phenylpyridine)iridium and investigated the efficiency. The numerical results confirmed that the present method describes a highly accurate relativistic effect with high efficiency. The present method can be a powerful scheme for determining geometries of large molecules, including heavy-element atoms.

  17. Temporal Non-locality

    Science.gov (United States)

    Filk, Thomas

    2013-04-01

    In this article I investigate several possibilities to define the concept of "temporal non-locality" within the standard framework of quantum theory. In particular, I analyze the notions of "temporally non-local states", "temporally non-local events" and "temporally non-local observables". The idea of temporally non-local events is already inherent in the standard formalism of quantum mechanics, and Basil Hiley recently defined an operator in order to measure the degree of such a temporal non-locality. The concept of temporally non-local states enters as soon as "clock-representing states" are introduced in the context of special and general relativity. It is discussed in which way temporally non-local measurements may find an interesting application for experiments which test temporal versions of Bell inequalities.

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

    Science.gov (United States)

    Sahni, Viraht; Qian, Zhixin

    2007-03-01

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

  19. Precise response functions in all-electron methods: Application to the optimized-effective-potential approach

    Science.gov (United States)

    Betzinger, Markus; Friedrich, Christoph; Görling, Andreas; Blügel, Stefan

    2012-06-01

    The optimized-effective-potential method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Blügel, A. Görling, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.83.045105 83, 045105 (2011)] we showed that uneconomically large basis sets were required to obtain a smooth local potential without spurious oscillations within the full-potential linearized augmented-plane-wave method. This could be attributed to the slow convergence behavior of the density response function. In this paper, we derive an incomplete-basis-set correction for the response, which consists of two terms: (1) a correction that is formally similar to the Pulay correction in atomic-force calculations and (2) a numerically more important basis response term originating from the potential dependence of the basis functions. The basis response term is constructed from the solutions of radial Sternheimer equations in the muffin-tin spheres. With these corrections the local potential converges at much smaller basis sets, at much fewer states, and its construction becomes numerically very stable. We analyze the improvements for rock-salt ScN and report results for BN, AlN, and GaN, as well as the perovskites CaTiO3, SrTiO3, and BaTiO3. The incomplete-basis-set correction can be applied to other electronic-structure methods with potential-dependent basis sets and opens the perspective to investigate a broad spectrum of problems in theoretical solid-state physics that involve response functions.

  20. Local loop near-rings

    OpenAIRE

    Franetič, Damir

    2015-01-01

    We study loop near-rings, a generalization of near-rings, where the additive structure is not necessarily associative. We introduce local loop near-rings and prove a useful detection principle for localness.

  1. Reply to Comment by Holas and March

    CERN Document Server

    Nesbet, R K

    2003-01-01

    The accompanying Comment by A. Holas and N. H. March [Phys. Rev. A {\\bf 66}, 066501 (2002)] is concerned with the issue of whether or not kinetic energy can be represented by an effective local potential, as required for an exact Thomas-Fermi theory equivalent to Kohn-Sham density-functional theory. They dispute [R.K. Nesbet, Phys. Rev. A {\\bf 65}, 010502(R) (2001)], which concludes that for more than two electrons the use by Kohn and Sham of the Schr\\"odinger kinetic energy operator is variationally correct, while the equivalent local potential required for a valid Thomas-Fermi theory, a Fr\\'echet functional derivative of the Kohn-Sham ground-state kinetic energy functional, does not exist. The argument of Holas and March is clearly invalid for the simple example of the lowest triplet state of a two-electron atom with noninteracting electrons. Why this fails, as do earlier arguments in the literature, has been explained in recent publications, summarized here.

  2. Functional theories of thermoelectric phenomena

    Science.gov (United States)

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

    2017-02-01

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

  3. On generalized topological spaces

    OpenAIRE

    Piȩkosz, Artur

    2009-01-01

    In this paper a systematic study of the category GTS of generalized topological spaces (in the sense of H. Delfs and M. Knebusch) and their strictly continuous mappings begins. Some completeness and cocompleteness results are achieved. Generalized topological spaces help to reconstruct the important elements of the theory of locally definable and weakly definable spaces in the wide context of weakly topological structures.

  4. Inmunoterapia local Local immunotherapy

    Directory of Open Access Journals (Sweden)

    E. Lasa

    2003-01-01

    Full Text Available La inmunoterapia específica, junto con la evitación del alergeno y el tratamiento sintomático, forma parte del tratamiento de la patología alérgica. La modalidad más antigua, más conocida y mejor estudiada es la inmunoterapia subcutánea (ITSC, cuya eficacia tanto a corto como a largo plazo, ha sido ampliamente demostrada en numerosos estudios. Sin embargo, a pesar de haberse demostrado segura, no está exenta de efectos adversos y precisa ser administrada bajo supervisión de personal médico. Esto ha animado a buscar nuevas vías de administración de eficacia similar, con un buen perfil de seguridad, y de buena cumplimentación por parte del paciente. De las distintas alternativas estudiadas la más relevante es la inmunoterapia sublingual (ITSL. En ésta, se administra el antígeno en forma de gotas debajo de la lengua. Existen diferentes pautas de administración en función del alergeno implicado. La dosis óptima de tratamiento está aún sin determinar, hallándose en este momento en un rango amplio de dosis respecto a la inmunoterapia subcutánea. Su mecanismo de acción es poco conocido aunque en diversos estudios se han observado cambios inmunológicos. La ITSL ha mostrado un buen perfil de seguridad con escasos efectos secundarios, habitualmente de carácter local. Asimismo se han realizado distintos ensayos clínicos en los que se ha demostrado su eficacia en el tratamiento de la alergia respiratoria tanto en niños como en adultos. Por ello, aunque aún existen datos sin resolver respecto a esta vía de administración de inmunoterapia, ha sido propuesta por la OMS como una alternativa válida a la ITSC.Specific immunotherapy, together with avoidance of the allergen and symptomatic treatment, forms part of the treatment of allergic pathology. The oldest, best known and most studied form is subcutaneous immunotherapy (SCIT, whose efficacy, both in the short and the long term, has been widely demonstrated in numerous studies

  5. Documenting localities

    CERN Document Server

    Cox, Richard J

    1996-01-01

    Now in paperback! Documenting Localities is the first effort to summarize the past decade of renewed discussion about archival appraisal theory and methodology and to provide a practical guide for the documentation of localities.This book discusses the continuing importance of the locality in American historical research and archival practice, traditional methods archivists have used to document localities, and case studies in documenting localities. These chapters draw on a wide range of writings from archivists, historians, material culture specialists, historic preservationists

  6. Local properties of Fourier series

    OpenAIRE

    Hüseyin Bor

    2000-01-01

    A theorem on local property of |N¯,pn|k summability of factored Fourier series, which generalizes some known results, and also a general theorem concerning the |N¯,pn|k summability factors of Fourier series have been proved.

  7. 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.

  8. Time-dependent density-functional theory for extended systems

    Energy Technology Data Exchange (ETDEWEB)

    Botti, Silvana [European Theoretical Spectroscopy Facility (ETSF) (Country Unknown); Schindlmayr, Arno [European Theoretical Spectroscopy Facility (ETSF) (Country Unknown); Del Sole, Rodolfo [European Theoretical Spectroscopy Facility (ETSF) (Country Unknown); Reining, Lucia [European Theoretical Spectroscopy Facility (ETSF) (Country Unknown)

    2007-03-15

    For the calculation of neutral excitations, time-dependent density functional theory (TDDFT) is an exact reformulation of the many-body time-dependent Schroedinger equation, based on knowledge of the density instead of the many-body wavefunction. The density can be determined in an efficient scheme by solving one-particle non-interacting Schroedinger equations-the Kohn-Sham equations. The complication of the problem is hidden in the-unknown-time-dependent exchange and correlation potential that appears in the Kohn-Sham equations and for which it is essential to find good approximations. Many approximations have been suggested and tested for finite systems, where even the very simple adiabatic local-density approximation (ALDA) has often proved to be successful. In the case of solids, ALDA fails to reproduce optical absorption spectra, which are instead well described by solving the Bethe-Salpeter equation of many-body perturbation theory (MBPT). On the other hand, ALDA can lead to excellent results for loss functions (at vanishing and finite momentum transfer). In view of this and thanks to recent successful developments of improved linear-response kernels derived from MBPT, TDDFT is today considered a promising alternative to MBPT for the calculation of electronic spectra, even for solids. After reviewing the fundamentals of TDDFT within linear response, we discuss different approaches and a variety of applications to extended systems.

  9. Multielectron effects in high harmonic generation in N2 and benzene: simulation using a non-adiabatic quantum molecular dynamics approach for laser-molecule interactions.

    Science.gov (United States)

    Dundas, Daniel

    2012-05-21

    A mixed quantum-classical approach is introduced which allows the dynamical response of molecules driven far from equilibrium to be modeled. This method is applied to the interaction of molecules with intense, short-duration laser pulses. The electronic response of the molecule is described using time-dependent density functional theory (TDDFT) and the resulting Kohn-Sham equations are solved numerically using finite difference techniques in conjunction with local and global adaptations of an underlying grid in curvilinear coordinates. Using this approach, simulations can be carried out for a wide range of molecules and both all-electron and pseudopotential calculations are possible. The approach is applied to the study of high harmonic generation in N(2) and benzene using linearly polarized laser pulses and, to the best of our knowledge, the results for benzene represent the first TDDFT calculations of high harmonic generation in benzene using linearly polarized laser pulses. For N(2) an enhancement of the cut-off harmonics is observed whenever the laser polarization is aligned perpendicular to the molecular axis. This enhancement is attributed to the symmetry properties of the Kohn-Sham orbital that responds predominantly to the pulse. In benzene we predict that a suppression in the cut-off harmonics occurs whenever the laser polarization is aligned parallel to the molecular plane. We attribute this suppression to the symmetry-induced response of the highest-occupied molecular orbital.

  10. Alternative derivation of an exchange-only density-functional optimized effective potential

    Science.gov (United States)

    Joubert, D. P.

    2007-10-01

    An alternative derivation of the exchange-only density-functional optimized effective potential equation is given. It is shown that the localized Hartree-Fock common energy denominator Green’s function approximation (LHF-CEDA) for the density-functional exchange potential proposed independently by Della Sala and Görling [J. Chem. Phys. 115, 5718 (2001)] and Gritsenko and Baerends [Phys. Rev. A 64, 42506 (2001)] can be derived as an approximation to the OEP exchange potential in a similar way that the KLI approximation [Phys. Rev. A 45, 5453 (1992)] was derived. An exact expression for the correction term to the LHF-CEDA approximation can thus be found. The correction term can be expressed in terms of the first-order perturbation-theory many-electron wave function shift when the Kohn-Sham Hamiltonian is subjected to a perturbation equal to the difference between the density-functional exchange potential and the Hartree-Fock nonlocal potential, expressed in terms of the Kohn-Sham orbitals. An explicit calculation shows that the density weighted mean of the correction term is zero, confirming that the LHF-CEDA approximation can be interpreted as a mean-field approximation. The corrected LHF-CEDA equation and the optimized effective potential equation are shown to be identical, with information distributed differently between terms in the equations. For a finite system the correction term falls off at least as fast as 1/r4 for large r .

  11. Calculation of the spectrum of quasiparticle electron excitations in organic molecular semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Tikhonov, E. V., E-mail: tikhonov@mig.phys.msu.ru [Moscow State University (Russian Federation); Uspenskii, Yu. A. [Russian Academy of Sciences, Lebedev Physical Institute (Russian Federation); Khokhlov, D. R. [Moscow State University (Russian Federation)

    2015-06-15

    A quasiparticle electronic spectrum belongs to the characteristics of nanoobjects that are most important for applications. The following methods of calculating the electronic spectrum are analyzed: the Kohn-Sham equations of the density functional theory (DFT), the hybrid functional method, the GW approximation, and the Lehmann approximation used in the spectral representation of one-electron Green’s function. The results of these approaches are compared with the data of photoemission measurements of benzene, PTCDA, and phthalocyanine (CuPc, H{sub 2}Pc, FePc, PtPc) molecules, which are typical representatives of organic molecular semiconductors (OMS). This comparison demonstrates that the Kohn-Sham equations of DFT incorrectly reproduce the electronic spectrum of OMS. The hybrid functional method correctly describes the spectrum of the valence and conduction bands; however, the HOMO-LUMO gap width is significantly underestimated. The correct gap width is obtained in both the GW approximation and the Lehmann approach, and the total energy in this approach can be calculated in the local density approximation of DFT.

  12. Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

    Science.gov (United States)

    Oberhofer, Harald; Blumberger, Jochen

    2010-12-01

    We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q-) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ( { } )^{1/2} = 6.7 {mH}, is significantly higher than the value obtained for the minimum energy structure, | {H_ab } | = 3.8 {mH}. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q- in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.

  13. Ab initio Sternheimer-GW method for quasiparticle calculations using plane waves

    Science.gov (United States)

    Lambert, Henry; Giustino, Feliciano

    2013-08-01

    We report on the extension and implementation of the Sternheimer-GW method introduced by Giustino [Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.81.115105 81, 115105 (2010)] to the case of first-principles pseudopotential calculations based on a plane-waves basis. The Sternheimer-GW method consists of calculating the GW self-energy operator without resorting to the standard expansion over unoccupied Kohn-Sham electronic states. The Green's function is calculated by solving linear systems for frequencies along the real axis. The screened Coulomb interaction is calculated for frequencies along the imaginary axis by using the Sternheimer equation. Analytic continuation to the real axis is performed using Padé approximants. The generalized plasmon-pole approximation is avoided by performing explicit calculations at multiple frequencies using Frommer's multishift solver. We demonstrate our methodology by reporting tests on common insulators and semiconductors, including Si, diamond, LiCl, and SiC. Our calculated quasiparticle energies are in agreement with the results of fully converged calculations based on the sum-over-states approach. As the Sternheimer-GW method yields the complete self-energy Σ(r,r',ω) and not only its expectation values on Kohn-Sham states, this work opens the way to nonperturbative GW calculations and to direct calculations of spectral functions for angle-resolved photoemission spectroscopy. As an example of the capabilities of the method we calculate the G0W0 spectral functions of silicon and diamond.

  14. 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.

  15. Revised Thomas-Fermi approximation for singular potentials

    Science.gov (United States)

    Dufty, James W.; Trickey, S. B.

    2016-08-01

    Approximations for the many-fermion free-energy density functional that include the Thomas-Fermi (TF) form for the noninteracting part lead to singular densities for singular external potentials (e.g., attractive Coulomb). This limitation of the TF approximation is addressed here by a formal map of the exact Euler equation for the density onto an equivalent TF form characterized by a modified Kohn-Sham potential. It is shown to be a "regularized" version of the Kohn-Sham potential, tempered by convolution with a finite-temperature response function. The resulting density is nonsingular, with the equilibrium properties obtained from the total free-energy functional evaluated at this density. This new representation is formally exact. Approximate expressions for the regularized potential are given to leading order in a nonlocality parameter, and the limiting behavior at high and low temperatures is described. The noninteracting part of the free energy in this approximation is the usual Thomas-Fermi functional. These results generalize and extend to finite temperatures the ground-state regularization by R. G. Parr and S. Ghosh [Proc. Natl. Acad. Sci. U.S.A. 83, 3577 (1986), 10.1073/pnas.83.11.3577] and by L. R. Pratt, G. G. Hoffman, and R. A. Harris [J. Chem. Phys. 88, 1818 (1988), 10.1063/1.454105] and formally systematize the finite-temperature regularization given by the latter authors.

  16. Curvature and Frontier Orbital Energies in Density Functional Theory.

    Science.gov (United States)

    Stein, Tamar; Autschbach, Jochen; Govind, Niranjan; Kronik, Leeor; Baer, Roi

    2012-12-20

    Perdew et al. discovered two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between integer electron points. (ii) Across an integer number of electrons, the exchange-correlation potential "jumps" by a constant, known as the derivative discontinuity (DD). Here we show analytically that in both the original and the generalized Kohn-Sham formulation of DFT the two properties are two sides of the same coin. The absence of a DD dictates deviation from piecewise linearity, but the latter, appearing as curvature, can be used to correct for the former, thereby restoring the physical meaning of orbital energies. A simple correction scheme for any semilocal and hybrid functional, even Hartree-Fock theory, is shown to be effective on a set of small molecules, suggesting a practical correction for the infamous DFT gap problem. We show that optimally tuned range-separated hybrid functionals can inherently minimize both DD and curvature, thus requiring no correction, and that this can be used as a sound theoretical basis for novel tuning strategies.

  17. General Dentist

    Science.gov (United States)

    ... Some general dentists work in government health services, research programs, higher education, corporations and even the military. ?xml:namespace> What kind of procedures do general dentists provide? ?xml:namespace> Many general dentists are ...

  18. Improved description of the structural and optoelectronic properties of DNA/RNA nucleobase anhydrous crystals: Experiment and dispersion-corrected density functional theory calculations

    Science.gov (United States)

    da Silva, M. B.; Francisco, T. S.; Maia, F. F.; Caetano, E. W. S.; Fulco, U. L.; Albuquerque, E. L.; Freire, V. N.

    2017-08-01

    The development of low cost and environmentally friendly organic electronic/optoelectronic devices has attracted a lot of interest. The integration of DNA and RNA nucleobases to improve the performance of organic light-emitting diodes has been proposed recently [Gomez et al., Sci. Rep. 4, 7105 (2014), 10.1038/srep07105], notwithstanding limited experimental and theoretical information on the optoelectronic properties of DNA/RNA thin films. As a contribution to an improved understanding of DNA/RNA-based devices in the solid state, we have performed in this paper dispersion corrected density functional theory (DFT) and time-dependent DFT (TDDFT) calculations to obtain the optimized geometries, Kohn-Sham band structures and orbitals, charge distribution, optical absorption, Frenkel exciton binding energies, and complex dielectric functions of the five DNA/RNA nucleobase anhydrous crystals, namely cytosine, guanine, adenine, thymine, and uracil. Optical absorption measurements on DNA/RNA nucleobase powders were also performed for comparison with the simulations. An improvement on the local density approximation (LDA) description of the lattice parameter estimates was achieved considering the generalized gradient approach (GGA) with a semiempirical dispersion correction scheme in comparison with structural x-ray data found in the literature. Energy gap correction using the Δ-sol methodology provided a good agreement between theory and experimental estimates from our optical absorption data, greatly surpassing the quality of previous simulations. Effective masses for the carriers were also found, indicating that the guanine crystal as well as the cytosine one (although with some drawbacks) has potential applications in optoelectronics as a direct gap semiconductor, with the other nucleobases presenting either a semiconductor or an insulator character depending on the carrier type. The complex dielectric function exhibits a high degree of anisotropy for different states

  19. Structural and electronic properties of ZrX2)and HfX2 (X=S and Se) from first principles calculations.

    Science.gov (United States)

    Jiang, Hong

    2011-05-28

    Early transition metal dichalcogenides (TMDC), characterized by their quasi-two-dimensional layered structure, have attracted intensive interest due to their versatile chemical and physical properties, but a comprehensive understanding of their structural and electronic properties from a first-principles point of view is still lacking. In this work, four simple TMDC materials, MX(2) (M = Zr and Hf, X = S and Se), are investigated by the Kohn-Sham density functional theory (KS-DFT) with different local or semilocal exchange-correlation (xc) functionals and many-body perturbation theory in the GW approximation. Although the widely used Perdew-Burke-Ernzelhof (PBE) generalized gradient approximation (GGA) xc functional overestimates the interlayer distance dramatically, two newly developed GGA functionals, PBE-for-solids (PBEsol) and Wu-Cohen 2006 (WC06), can reproduce experimental crystal structures of these TMDC materials very well. The GW method, currently the most accurate first-principles approach for electronic band structures of extended systems, gives the fundamental band gaps of all these materials in good agreement with the experimental values obtained from optical absorption. The minimal direct gaps from GW are systematically larger than those measured from thermoreflectance by about 0.1-0.3 eV, implying that excitonic effects may be stronger than previously estimated. The calculated density of states from GW quasi-particle band energies agrees very well with photo-emission spectroscopy data. Ionization potentials of these materials are also computed by combining PBE calculations based on the slab model and GW quasi-particle corrections. The calculated absolute band energies with respect to the vacuum level indicate that that ZrS(2) and HfS(2), although having suitable band gaps for visible light absorption, cannot be used for overall water splitting as a result of mismatch of the conduction band minimum with the redox potential of H(+)/H(2).

  20. Elaboration of SnO2 Thin Films and Effect of High Pressure on their Structural Properties (abstract)

    Science.gov (United States)

    Djahmoun, M.; Sedda, K.; Zerrouki, H.; Outemzabet, R.; Kesri, N.

    2009-04-01

    Undoped films of SnO2 were prepared from SnCl2,2H2O by the chemical vapor deposition technique and by spray pyrolysis. Examinations of the structures were performed by X-ray diffraction and by scanning electron microscopy. From optical spectra we deduced thickness of the layers, optical constants, and direct and indirect gaps. The electrical resistivity was measured by the four-probe-contacts technique. We investigated theoretically the main characteristics of the ground state of the high-pressure polymorphs, such as the equilibrium volume and bulk modulus. Tin oxide exhibited extensive polymorphism at high pressures and presented a similar sequence of phase transitions to metal oxides MO2, where M can be cations from groups 4 and 14 as SiO2, TiO2, HfO2, GeO2, PbO2, and ZrO2. Ab initio calculations (density-functional theory, local-density approximation, and generalized gradient approximation) were performed to determine the ground state properties and to solve the Kohn-Sham equations. Total energy calculations and geometry optimizations were carried out for all structural phases involved. It was observed that under increasing pressure the rutile-phase (space-group P42/mmm) could be transformed to the orthorhombic in CaCl2-type (space group Pnnm), then in α-PbO2-type (Pbcn), in pyrite-type (Pa-3), in ZrO2,-type (Pbca), and finally in cotunnite-type (Pnam).

  1. 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), 10.1103/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.

  2. Localization of plastic deformation

    Energy Technology Data Exchange (ETDEWEB)

    Rice, J R

    1976-04-01

    The localization of plastic deformation into a shear band is discussed as an instability of plastic flow and a precursor to rupture. Experimental observations are reviewed, a general theoretical framework is presented, and specific calculations of critical conditions are carried out for a variety of material models. The interplay between features of inelastic constitutive description, especially deviations from normality and vertex-like yielding, and the onset of localization is emphasized.

  3. Acute local radiation injuries

    Energy Technology Data Exchange (ETDEWEB)

    Gongora, R. (Institut Curie, 75 - Paris (France)); Jammet, H. (Commissariat a l' Energie Atomique, ISPN, 92 - Fontenay-aux-Roses (France))

    1983-01-01

    Local acute radiation injuries do not occur very often. Their origin is generally accidental. They show specific anatomo-clinical features. The clinical evolution and therapeutic behaviour are dependent on the dose level and topographical distribution. The dosimetric assessment requires physical methods and paraclinical investigations. From a study of 60 cases followed by the International Center of Radiopathology, the clinical symptomatology is described and the problems raised to the radiopathologist physician by local acute radiation injuries are stated.

  4. Local Helioseismology

    Directory of Open Access Journals (Sweden)

    Gizon Laurent

    2005-11-01

    Full Text Available We review the current status of local helioseismology, covering both theoretical and observational results. After a brief introduction to solar oscillations and wave propagation through inhomogeneous media, we describe the main techniques of local helioseismology: Fourier-Hankel decomposition, ring-diagram analysis, time-distance helioseismology, helioseismic holography, and direct modeling. We discuss local helioseismology of large-scale flows, the solar-cycle dependence of these flows, perturbations associated with regions of magnetic activity, and solar supergranulation.

  5. General form of quantum evolution

    CERN Document Server

    Chruscinski, Dariusz

    2010-01-01

    We propose a complete treatment of a local in time dynamics of open quantum systems. In this approach Markovian evolution turns out to be a special case of a general non-Markovian one. We provide a general representation of the local generator which generalizes well known Lindblad representation for the Markovian dynamics. It shows that the structure of non-Markovian generators is highly intricate and the problem of their classification is still open. Simple examples illustrate our approach.

  6. Generalized gap functions and error bounds for generalized variational inequalities

    Institute of Scientific and Technical Information of China (English)

    Yan-hong HU; Wen SONG

    2009-01-01

    We consider some classes of generalized gap functions for two kinds of gen-eralized variational inequality problems. We obtain error bounds for the underlying vari-ational inequalities using the generalized gap functions under the condition that the in-volved mapping F is g-strongly monotone with respect to the solution, but not necessarily continuous differentiable, even not locally Lipschitz.

  7. The Keldysh formalism applied to time-dependent current-density-functional theory

    NARCIS (Netherlands)

    Gidopoulos, NI; Wilson, S

    2003-01-01

    In this work we demonstrate how to derive the Kohn-Sham equations of time-dependent current-density functional theory from a generating action functional defined on a Keldysh time contour. These Kohn-Sham equations contain an exchange-correlation contribution to the vector potential. For this

  8. 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

  9. Locally Stationary Processes - A Review

    CERN Document Server

    Dahlhaus, Rainer

    2011-01-01

    The article contains an overview over locally stationary processes. At the beginning time varying autoregressive processes are discussed in detail - both as as a deep example and an important class of locally stationary processes. In the next section a general framework for time series with time varying finite dimensional parameters is discussed with special emphasis on nonlinear locally stationary processes. Then the paper focusses on linear processes where a more general theory is possible. First a general definition for linear processes is given and time varying spectral densities are discussed in detail. Then the Gaussian likelihood theory is presented for locally stationary processes. In the next section the relevance of empirical spectral processes for locally stationary time series is discussed. Empirical spectral processes play a major role in proving theoretical results and provide a deeper understanding of many techniques. The article concludes with an overview of other results for locally stationar...

  10. 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.

  11. 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.

  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...... of emerging technologies, from GeoCities to GPS, Wi-Fi, Wiki Me, and Google Android....

  13. 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...... of emerging technologies, from GeoCities to GPS, Wi-Fi, Wiki Me, and Google Android....

  14. 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.

  15. Local Contexts

    Directory of Open Access Journals (Sweden)

    Philippe Schlenker

    2009-07-01

    Full Text Available The dynamic approach posits that a presupposition must be satisfied in its local context. But how is a local context derived from the global one? Extant dynamic analyses must specify in the lexical entry of any operator what its 'Context Change Potential' is, and for this very reason they fail to be sufficiently explanatory. To circumvent the problem, we revise two assumptions of the dynamic approach: we take the update process to be derivative from a classical, non-dynamic semantics -- which obviates the need for dynamic lexical entries; and we deny that a local context encodes what the speech act participants 'take for granted.' Instead, we take the local context of an expression E in a sentence S to be the smallest domain that one may restrict attention to when assessing E without jeopardizing the truth conditions of S. To match the results of dynamic semantics, local contexts must be computed incrementally, using only information about the expressions that precede E. This version of the theory can be shown to be nearly equivalent to the dynamic theory of Heim 1983 -- but unlike the latter, it is entirely predictive. We also suggest that local contexts can, at some cost, be computed symmetrically, taking into account information about all of S (except E; this leads to gradient predictions, whose assessment is left for future research. doi:10.3765/sp.2.3 BibTeX info

  16. Locally orderless registration

    DEFF Research Database (Denmark)

    Darkner, Sune; Sporring, Jon

    2013-01-01

    This paper presents a unifying approach for calculating a wide range of popular, but seemingly very different, similarity measures. Our domain is the registration of n-dimensional images sampled on a regular grid, and our approach is well suited for gradient-based optimization algorithms. Our...... approach is based on local intensity histograms and built upon the technique of Locally Orderless Images. Histograms by Locally Orderless Images are well posed and offer explicit control over the 3 inherent and unavoidable scales: the spatial resolution, intensity levels, and spatial extent of local......, and we compare these variations both theoretically, and empirically. Finally, using our algorithm, we explain the empirically observed differences between two popular joint density estimation techniques used in registration: Parzen Windows and Generalized Partial Volume....

  17. Local and gauge invariant observables in gravity

    CERN Document Server

    Khavkine, Igor

    2015-01-01

    It is well known that General Relativity (GR) does not possess any non-trivial local (in a precise standard sense) and diffeomorphism invariant observables. We propose a generalized notion of local observables, which retain the most important properties that follow from the standard definition of locality, yet is flexible enough to admit a large class of diffeomorphism invariant observables in GR. The generalization comes at a small price, that the domain of definition of a generalized local observable may not cover the entire phase space of GR and two such observables may have distinct domains. However, the subset of metrics on which generalized local observables can be defined is in a sense generic (its open interior is non-empty in the Whitney strong topology). Moreover, generalized local gauge invariant observables are sufficient to separate diffeomorphism orbits on this admissible subset of the phase space. Connecting the construction with the notion of differential invariants, gives a general scheme for...

  18. 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.

  19. Eficacia de la analgesia posoperatoria con infiltración local incisional de bupivacaína en colecistectomía laparoscópica en el Hospital General Luis Vernaza.

    OpenAIRE

    Lúquez Vanegas, Ingris Paola

    2014-01-01

    Muchos de los pacientes quirúrgicos vivencian un dolor posoperatorio intenso, y el alivio de este, no es sólo un acto de humanización sino que es necesario porque conlleva a una disminución de las complicaciones posoperatorias. Y es así que en los últimos decenios se han descrito determinadas técnicas analgésicas locales infiltrativas como una alternativa para un mejor control del dolor en este periodo. Objetivo: Evaluar la eficacia analgésica posoperatoria de la infiltración local incisional...

  20. A generalized gyrokinetic Poisson solver

    Energy Technology Data Exchange (ETDEWEB)

    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.

  1. 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.

  2. General Anesthesia

    Science.gov (United States)

    ... unconscious and unable to feel pain during medical procedures. General anesthesia usually uses a combination of intravenous drugs ... 1998-2017 Mayo Foundation for Medical Education and Research (MFMER). All rights reserved.

  3. Local language

    NARCIS (Netherlands)

    Monique Turkenburg

    2002-01-01

    Original title: Taal lokaal. Children of immigrants living in the Netherlands have for years had the opportunity to receive lessons in their mother tongue at primary school. Since 1998 this has been referred to as minority language teaching (OALT in Dutch), and has been the responsibility of local

  4. Generalized Higher Gauge Theory

    CERN Document Server

    Ritter, Patricia; Schmidt, Lennart

    2015-01-01

    We study a generalization of higher gauge theory which makes use of generalized geometry and seems to be closely related to double field theory. The local kinematical data of this theory is captured by morphisms of graded manifolds between the canonical exact Courant Lie 2-algebroid $TM\\oplus T^*M$ over some manifold $M$ and a semistrict gauge Lie 2-algebra. We discuss generalized curvatures and their infinitesimal gauge transformations. Finite gauge transformation as well as global kinematical data are then obtained from principal 2-bundles over 2-spaces. As dynamical principle, we consider first the canonical Chern-Simons action for such a gauge theory. We then show that a previously proposed 3-Lie algebra model for the six-dimensional (2,0) theory is very naturally interpreted as a generalized higher gauge theory.

  5. Quantum Gauge General Relativity

    Institute of Scientific and Technical Information of China (English)

    WU Ning

    2004-01-01

    Based on gauge principle, a new model on quantum gravity is proposed in the frame work of quantum gauge theory of gravity. The model has local gravitational gauge symmetry, and the field equation of the gravitational gauge field is just the famous Einstein's field equation. Because of this reason, this model is called quantum gauge general relativity, which is the consistent unification of quantum theory and general relativity. The model proposed in this paper is a perturbatively renormalizable quantum gravity, which is one of the most important advantage of the quantum gauge general relativity proposed in this paper. Another important advantage of the quantum gauge general relativity is that it can explain both classical tests of gravity and quantum effects of gravitational interactions, such as gravitational phase effects found in COW experiments and gravitational shielding effects found in Podkletnov experiments.

  6. Liquid Be, Ca and Ba. An orbital-free ab-initio molecular dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Rio, B. G. del; González, L. E. [Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, 47011 Valladolid (Spain)

    2015-08-17

    Several static and dynamic properties of liquid beryllium (l-Be), liquid calcium (l-Ca) and liquid barium (l-Ba) near their triple point have been evaluated by the orbital-free ab initio molecular dynamics method (OF-AIMD), where the interaction between valence electrons and ions is described by means of local pseudopotentials. These local pseudopotentials used were constructed through a force-matching process with those obtained from a Kohn-Sham ab initio molecular dynamics study (KS-AIMD) of a reduced system with non-local pseudopotentials. The calculated static structures show good agreement with the available experimental data, including an asymmetric second peak in the structure factor which has been linked to the existence of a marked icosahedral short-range order in the liquid. As for the dynamic properties, we obtain collective density excitations whose associated dispersion relations exhibit a positive dispersion.

  7. A method of orbital analysis for large-scale first-principles simulations

    Science.gov (United States)

    Ohwaki, Tsukuru; Otani, Minoru; Ozaki, Taisuke

    2014-06-01

    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 + LiBF4).

  8. 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.

  9. 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 ...

  10. Generalized derivations and general relativity

    CERN Document Server

    Heller, M; Pysiak, L; Sasin, W

    2013-01-01

    We construct differential geometry (connection, curvature, etc.) based on generalized derivations of an algebra A. Such a derivation, introduced by Bresar in 1991, is given by a linear mapping u: A -> A such that there exists a usual derivation d of A satisfying the generalized Leibniz rule u(a b) = u(a) b + a d(b) for all a,b in A. The generalized geometry "is tested" in the case of the algebra of smooth functions on a manifold. We then apply this machinery to study the generalized general relativity. We define the Einstein-Hilbert action and deduce from it Einstein's field equations. We show that for a special class of metrics containing, besides the usual metric components, only one non-zero term, the action reduces to O'Hanlon action that is a Brans-Dicke action with potential and with the parameter \\omega equal to zero. We also show that the generalized Einstein equations (with zero energy-stress tensor) are equivalent to those of the Kaluza-Klein theory satisfying a "modified cylinder condition" and hav...

  11. Localization on Hopf surfaces

    CERN Document Server

    Assel, Benjamin; Martelli, Dario

    2014-01-01

    We discuss localization of the path integral for supersymmetric gauge theories with an R-symmetry on Hermitian four-manifolds. After presenting the localization locus equations for the general case, we focus on backgrounds with S^1 x S^3 topology, admitting two supercharges of opposite R-charge. These are Hopf surfaces, with two complex structure moduli p,q. We compute the localized partition function on such Hopf surfaces, allowing for a very large class of Hermitian metrics, and prove that this is proportional to the supersymmetric index with fugacities p,q. Using zeta function regularisation, we determine the exact proportionality factor, finding that it depends only on p,q, and on the anomaly coefficients a, c of the field theory. This may be interpreted as a supersymmetric Casimir energy, and provides the leading order contribution to the partition function in a large N expansion.

  12. General Relativity

    CERN Document Server

    Canuto, V

    2015-01-01

    This is an English translation of the Italian version of an encyclopedia chapter that appeared in the Italian Encyclopedia of the Physical Sciences, edited by Bruno Bertotti (1994). Following requests from colleagues we have decided to make it available to a more general readership. We present the motivation for constructing General Relativity, provide a short discussion of tensor algebra, and follow the set up of Einstein equations. We discuss briefly the initial value problem, the linear approximation and how should non gravitational physics be described in curved spacetime.

  13. Generalized quasiperiodic Rauzy tilings

    Science.gov (United States)

    Vidal, Julien; Mosseri, Rémy

    2001-05-01

    We present a geometrical description of new canonical d-dimensional codimension one quasiperiodic tilings based on generalized Fibonacci sequences. These tilings are made up of rhombi in 2d and rhombohedra in 3d as the usual Penrose and icosahedral tilings. Thanks to a natural indexing of the sites according to their local environment, we easily write down, for any approximant, the sites coordinates, the connectivity matrix and we compute the structure factor.

  14. GENERAL ASPECTS

    Institute of Scientific and Technical Information of China (English)

    1996-01-01

    Because of progressive infectious necrosison right and forearm for 3 months and the ne-crosis on left mid-finger for 2 months, a girl pa-tient, Yang Xiaoxia was admitted on 15th, Nov.1994. Systemic intoxicative symptom wasslight and the necrotic tissue presented blackscar. After 3 months treatment by applicationot multiple antibiotics, local dressing changesand an amputation of right forearm, the necro-

  15. Local State and Sector Theory in Local Quantum Physics

    Science.gov (United States)

    Ojima, Izumi; Okamura, Kazuya; Saigo, Hayato

    2016-06-01

    We define a new concept of local states in the framework of algebraic quantum field theory (AQFT). Local states are a natural generalization of states and give a clear vision of localization in the context of QFT. In terms of them, we can find a condition from which follows automatically the famous DHR selection criterion in DHR-DR theory. As a result, we can understand the condition as consequences of physically natural state preparations in vacuum backgrounds. Furthermore, a theory of orthogonal decomposition of completely positive (CP) maps is developed. It unifies a theory of orthogonal decomposition of states and order structure theory of CP maps. Using it, localized version of sectors is formulated, which gives sector theory for local states with respect to general reference representations.

  16. Reflections on the Construction of General Education Courses in Local Undergraduate Universities%地方本科院校通识教育课程建设几点思考

    Institute of Scientific and Technical Information of China (English)

    许松

    2013-01-01

    General education focuses on the comprehensive development of people. In the current general education, problems such as uncertain curriculum object, skin-deep ideology and understanding, courses of poor quality, unbalanced course design, inadequate faculty and curriculum research still exist. In order to deal with these problems and adapt to the changing society, we are supposed to promote the reform of general education and gradually establish manageable general education system.%通识教育着眼于培养全面发展的人,而当前通识教育中,存在着课程目标定位不明确、思想认识不到位、课程质量不高,开设不平衡、师资力量薄弱、课程研究不足等问题。针对上述问题,积极推进通识教育改革,期待逐步建立起具有可操作性的通识教育体系,并且能为其他院校提供必要的参考。

  17. 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...

  18. Generalized Parabolas

    Science.gov (United States)

    Joseph, Dan; Hartman, Gregory; Gibson, Caleb

    2011-01-01

    In this article we explore the consequences of modifying the common definition of a parabola by considering the locus of all points equidistant from a focus and (not necessarily linear) directrix. The resulting derived curves, which we call "generalized parabolas," are often quite beautiful and possess many interesting properties. We show that…

  19. General discussion

    NARCIS (Netherlands)

    Jagers op Akkerhuis, Gerard A.J.M.

    2016-01-01

    The general discussion focuses on some aspects that are of overarching relevance for all the preceding chapters. The fi rst subject that is discussed is the relationship between systems theory and the philosophy of science. After a short summary of the principles of system science and the

  20. Generale preventie

    NARCIS (Netherlands)

    1949-01-01

    In part I of this study a survey has veen given of what Dutch authors have written since 1870, when capital punishment was abolished, on subjects concerning the general preventive effect of punishment. This historical survey ends where, during the years 1940-1945, under the stress of the occupation

  1. A generalized preimage theorem in global analysis

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The concept of locally fine point and generalized regular valueof a C1 map between Banach spaces were carried over C1 map between Banach manifolds. Hence the preimage theorem, a principle constructing Banach manifolds in global analysis, is generalized.

  2. Topics on nonlinear generalized functions

    CERN Document Server

    Colombeau, J F

    2011-01-01

    The aim of this paper is to give the text of a recent introduction to nonlinear generalized functions exposed in my talk in the congress gf2011, which was asked by several participants. Three representative topics were presented: two recalls "Nonlinear generalized functions and their connections with distribution theory", "Examples of applications", and a recent development: "Locally convex topologies and compactness: a functional analysis of nonlinear generalized functions".

  3. Multistate Density Functional Theory for Effective Diabatic Electronic Coupling.

    Science.gov (United States)

    Ren, Haisheng; Provorse, Makenzie R; Bao, Peng; Qu, Zexing; Gao, Jiali

    2016-06-16

    Multistate density functional theory (MSDFT) is presented to estimate the effective transfer integral associated with electron and hole transfer reactions. In this approach, the charge-localized diabatic states are defined by block localization of Kohn-Sham orbitals, which constrain the electron density for each diabatic state in orbital space. This differs from the procedure used in constrained density functional theory that partitions the density within specific spatial regions. For a series of model systems, the computed transfer integrals are consistent with experimental data and show the expected exponential attenuation with the donor-acceptor separation. The present method can be used to model charge transfer reactions including processes involving coupled electron and proton transfer.

  4. Steady-State Density Functional Theory for Finite Bias Conductances.

    Science.gov (United States)

    Stefanucci, G; Kurth, S

    2015-12-09

    In the framework of density functional theory, a formalism to describe electronic transport in the steady state is proposed which uses the density on the junction and the steady current as basic variables. We prove that, in a finite window around zero bias, there is a one-to-one map between the basic variables and both local potential on as well as bias across the junction. The resulting Kohn-Sham system features two exchange-correlation (xc) potentials, a local xc potential, and an xc contribution to the bias. For weakly coupled junctions the xc potentials exhibit steps in the density-current plane which are shown to be crucial to describe the Coulomb blockade diamonds. At small currents these steps emerge as the equilibrium xc discontinuity bifurcates. The formalism is applied to a model benzene junction, finding perfect agreement with the orthodox theory of Coulomb blockade.

  5. Transition metal dimers as potential molecular magnets: A challenge to computational chemistry

    CERN Document Server

    Fritsch, Daniel; Richter, Manuel; Eschrig, Helmut

    2008-01-01

    Dimers are the smallest chemical objects that show magnetic anisotropy. We focus on 3$d$ and 4$d$ transition metal dimers that have magnetic ground states in most cases. Some of these magnetic dimers have a considerable barrier against re-orientation of their magnetization, the so-called magnetic anisotropy energy, MAE. The height of this barrier is important for technological applications, as it determines, e.g., the stability of information stored in magnetic memory devices. It can be estimated by means of relativistic density functional calculations. Our approach is based on a full-potential local-orbital method (FPLO) in a four-component Dirac-Kohn-Sham implementation. Orbital polarization corrections to the local density approximation are employed. They are discussed in the broader context of orbital dependent density functionals. Ground state properties (spin multiplicity, bond length, harmonic vibrational frequency, spin- and orbital magnetic moment, and MAE) of the 3$d$ and 4$d$ transition metal dimer...

  6. Origin of the step structure of molecular exchange-correlation potentials.

    Science.gov (United States)

    Kohut, Sviataslau V; Polgar, Alexander M; Staroverov, Viktor N

    2016-08-21

    The exact exchange-correlation potential of a stretched heteronuclear diatomic molecule exhibits a localized upshift in the region around the more electronegative atom; by this device the Kohn-Sham scheme ensures that the molecule dissociates into neutral atoms. Baerends and co-workers showed earlier that the upshift originates in the response part of the exchange-correlation potential. We describe a reliable numerical method for constructing the response potential of a given many-electron system and report accurate plots of this quantity. We also demonstrate that the step feature itself can be obtained directly from the interacting wavefunction of the system by computing the so-called average local electron energy. These findings illustrate in previously unavailable detail the mechanism of the formation of the upshift and the role played by static correlation in this process.

  7. 局部凸空间中的Drop定理,Phelps引理和Ekeland变分原理的推广%Generalizations of Drop Theorem, Phelps' Lemma and Ekeland's Principle in Locally Convex Spaces

    Institute of Scientific and Technical Information of China (English)

    贺飞; 刘德; 罗成

    2007-01-01

    在局部凸空间框架下,我们利用Drop定理,Phelps引理和Ekeland交分原理的赋范线性空间的形式对其分别进行了推广.并且阐述了这些定理之间以及和它们赋范线性空间的形式之间是等价的.%In locally convex spaces, we extend drop theorem, Phelps' lemma and Ekeland's principle by using their own normed linear spaces versions. Moreover we show that these theorems are equivalent to each other and to their normed linear spaces counterparts.

  8. [General psychotherapy].

    Science.gov (United States)

    Vymetal, J

    2003-01-01

    Nowadays a theoretical psychotherapeutical thinking develops from the eclectic practice and uses particularly the research of the effective factors of the therapy. Best they can be characterized as differentiate, synthetic, integrative and exceeding other approaches. The development in question goes on with attempts of creating a general model of the psychotherapy that could be a basis for models of special psychotherapies. The aim of such a model is to describe all that is present as important factor for inducing a desirable change of a human in all psychotherapeutical approaches. Among general models we can mention the generic model of D. E. Orlinski and K. I. Howard, Grawe's cube (the author is K. Grawe) and the equation of the psychotherapy.

  9. Monaural Sound Localization Revisited

    Science.gov (United States)

    Wightman, Frederic L.; Kistler, Doris J.

    1997-01-01

    Research reported during the past few decades has revealed the importance for human sound localization of the so-called 'monaural spectral cues.' These cues are the result of the direction-dependent filtering of incoming sound waves accomplished by the pinnae. One point of view about how these cues are extracted places great emphasis on the spectrum of the received sound at each ear individually. This leads to the suggestion that an effective way of studying the influence of these cues is to measure the ability of listeners to localize sounds when one of their ears is plugged. Numerous studies have appeared using this monaural localization paradigm. Three experiments are described here which are intended to clarify the results of the previous monaural localization studies and provide new data on how monaural spectral cues might be processed. Virtual sound sources are used in the experiments in order to manipulate and control the stimuli independently at the two ears. Two of the experiments deal with the consequences of the incomplete monauralization that may have contaminated previous work. The results suggest that even very low sound levels in the occluded ear provide access to interaural localization cues. The presence of these cues complicates the interpretation of the results of nominally monaural localization studies. The third experiment concerns the role of prior knowledge of the source spectrum, which is required if monaural cues are to be useful. The results of this last experiment demonstrate that extraction of monaural spectral cues can be severely disrupted by trial-to-trial fluctuations in the source spectrum. The general conclusion of the experiments is that, while monaural spectral cues are important, the monaural localization paradigm may not be the most appropriate way to study their role.

  10. Stable generalized complex structures

    CERN Document Server

    Cavalcanti, Gil R

    2015-01-01

    A stable generalized complex structure is one that is generically symplectic but degenerates along a real codimension two submanifold, where it defines a generalized Calabi-Yau structure. We introduce a Lie algebroid which allows us to view such structures as symplectic forms. This allows us to construct new examples of stable structures, and also to define period maps for their deformations in which the background three-form flux is either fixed or not, proving the unobstructedness of both deformation problems. We then use the same tools to establish local normal forms for the degeneracy locus and for Lagrangian branes. Applying our normal forms to the four-dimensional case, we prove that any compact stable generalized complex 4-manifold has a symplectic completion, in the sense that it can be modified near its degeneracy locus to produce a compact symplectic 4-manifold.

  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. 24 CFR 570.486 - Local government requirements.

    Science.gov (United States)

    2010-04-01

    ... 24 Housing and Urban Development 3 2010-04-01 2010-04-01 false Local government requirements. 570... Development Block Grant Program § 570.486 Local government requirements. (a) Citizen participation requirements of a unit of general local government. Each unit of general local government shall meet...

  13. 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 th

  14. General Relativity

    CERN Document Server

    Khriplovich, I. B

    2005-01-01

    This book offers an alternative to other textbooks on the subject, providing a more specific discussion of numerous general relativistic effects for readers who have knowledge of classical mechanics and electrodynamics, including special relativity. Coverage includes gravitational lensing, signal retardation in the gravitational field of the Sun, the Reissner-Nordström solution, selected spin effects, the resonance transformation of an electromagnetic wave into a gravitational one, and the entropy and temperature of black holes. The book includes numerous problems at various levels of difficulty, making it ideal also for independent study by a broad readership of advanced students and researchers. I.B. Khriplovich is Chief Researcher, Budker Institute of Nuclear Physics, Novosibirsk, and Chair of Theoretical Physics at Novosibirsk University. Dr. Khriplovich is a Corresponding Member of the Russian Academy of Sciences. He has been awarded the Dirac Medal ``For the advancement of theoretical physics'' by Univ...

  15. [General anesthesia].

    Science.gov (United States)

    Feiss, P

    2001-04-30

    General anaesthesia is a reversible loss of consciousness induced and maintained with a hypnotic drug given either by venous injection and infusion, or by inhalation. A potent opioid is usually associated to inhibit the transmission of pain and thus to lessen sympathetic and endocrine reactions to nociceptive stimuli. Myorelaxation is used to facilitate tracheal intubation and surgery. Whatever the anaesthetic protocol use, the patient and anaesthesia machine require close monitoring. In addition to vital signs, the depth of anaesthesia may be monitored using automated electroencephalographic analysis and myorelaxation should always be monitored using a nerve stimulator, but pain or analgesia evaluation is only based on clinical signs of sympathetic stimulation. Because anaesthesia-related death and morbidity have decreased considerably, future improvements in outcome should concern perioperative comfort, i.e. prevention of cognitive disturbances, nausea, vomiting and pain.

  16. Density Functional Theory Based on the Electron Distribution on the Energy Coordinate

    CERN Document Server

    Takahashi, Hideaki

    2016-01-01

    We introduced a new electron density n({\\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\\epsilon} defined with the external potential \\upsion (r) of interest. Then, a density functional theory (DFT) was formulated, where n({\\epsilon}) serves as a fundamental variable for the electronic energy. It was demonstrated that the Kohn-Sham equation can also be adapted to the DFT that employs the density n({\\epsilon}) as an argument to the exchange energy functional. An important attribute of the energy density is that it involves the spatially non-local population of the spin-adapted density n(r) at the bond dissociation. By taking advantage of this property we developed a prototype of the static correlation functional employing no empirical parameters, which realized a reasonable dissociation curve for H2 molecule.

  17. Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation

    CERN Document Server

    Maurer, Reinhard J; Batista, Victor S; Tully, John C

    2016-01-01

    Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excitations can be seen as exerting frictional forces on adsorbates that enhance energy transfer and facilitate vibrational relaxation or hot-electron mediated chemistry. We have recently reported on the relevance of tensorial properties of electronic friction [Phys. Rev. Lett. 116, 217601 (2016)] in dynamics at surfaces. Here we present the underlying implementation of tensorial electronic friction based on Kohn-Sham Density Functional Theory for condensed phase and cluster systems. Using local atomic-orbital basis sets, we calculate nonadiabatic coupling matrix elements and evaluate the full electronic friction tensor in the classical limit. Our approach is numerically stable and robust as shown by a detailed convergence analysis. We furthermore benchmark the accuracy of our approach by calculation of vibrational relaxation rates and li...

  18. Towards an exact orbital-free single-particle kinetic energy density for the inhomogeneous electron liquid in the Be atom

    CERN Document Server

    Krishtal, Alisa; Van Alsenoy, Christian

    2010-01-01

    Holas and March (Phys. Rev. A51, 2040 (1995)) wrote the gradient of the one-body potential V(r) in terms of low-order derivatives of the idempotent Dirac density matrix built from a single Slater determinant of Kohn-Sham orbitals. Here, this is first combined with the study of Dawson and March (J. Chem. Phys. 81, 5850 (1984)) to express the single-particle kinetic energy density of the Be atom ground-state in terms of both the electron density n(r) and potential V(r). While this is the more compact formulation, we then, by removing V(r), demonstrate that the ratio t(r)/n(r) depends, though non-locally, only on the single variable n'(r)/n(r), no high-order gradients entering for the spherical Be atom.

  19. Second-order envelope equation of graphene electrons

    Science.gov (United States)

    Luo, Ji

    2014-10-01

    A treatment of graphene's electronic states based on the tight-binding method is presented. Like Dirac equation, this treatment uses envelope functions to eliminate crystal potential. Besides, a density-functional-theory Kohn-Sham (KS) orbital of an isolated carbon atom is employed. By locally expanding envelope functions into second-order polynomials and by involving up to third-nearest atoms in calculating orbital integrals, the second-order envelope equation is obtained. This equation does not contain any experimental data except graphene's crystal structure, and its coefficients are determined through several kinds of integrals of the carbon KS orbital. As an improvement, it leads to more accurate energy dispersion than Dirac equation including the triangular warping effect and asymmetry for electrons and holes, and gives the Fermi velocity which is in good agreement with the experimental value.

  20. Energetics of H$_2$ clusters from density functional and coupled cluster theories

    CERN Document Server

    Trail, J R; Needs, R J

    2016-01-01

    We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from Kohn-Sham density functional theory (DFT) calculations at pressures of 150, 250 and 350 GPa, which are within the pressure range in which phases II, III and IV are found to be stable. The calculated deviations in the DFT energies from the coupled-cluster data are reported for different functionals, and optimized functionals are generated which provide reduced errors. We give recommendations for semi-local and hybrid density functionals that are expected to accurately describe hydrogen at high pressures.

  1. A new DFT method for atoms and molecules in Cartesian grid

    CERN Document Server

    Roy, Amlan K

    2013-01-01

    Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a rigorous, tractable manner keeping the computational cost at a manageable level. With recent advances in methodological development, algorithmic progress as well as computer technology, larger physical, chemical and biological systems are amenable to quantum mechanical calculations than ever before. Here we report the development of a new method for accurate reliable description of atoms, molecules within the Hohenberg-Kohn-Sham density functional theory (DFT). In a Cartesian grid, atom-centered localized basis set, electron density, molecular orbitals, two-body potentials are directly built on the grid. We employ a Fourier convolution method for classical Coulomb potentials by making an Ewald-type decomposition technique in terms of short- and long-range interactions. One-body ma...

  2. Multielectron effects in high harmonic generation in N_2 and benzene: simulation using a non-adiabatic quantum molecular dynamics approach for laser-molecule interactions

    CERN Document Server

    Dundas, Daniel

    2012-01-01

    A mixed quantum-classical approach is introduced which allows the dynamically response of molecules driven far from equilibrium to be modeled. This method is applied here to the interaction of molecules with intense, short-duration laser pulses. The electronic response of the molecule is described using time-dependent density functional theory (TDDFT) and the resulting Kohn-Sham equations are solved numerically using finite difference techniques in conjunction with local and global adaptations of an underlying grid in curvilinear coordinates. Using this approach, simulations can be carried out for a wide range of molecules and both all-electron and pseudopotential calculations can be performed. The approach is applied to the study of high harmonic generation in N_2 and benzene using linearly-polarized laser pulses and to the best of our knowledge, the results for benzene represent the first TDDFT calculations of high harmonic generation in benzene using linearly polarized laser pulses. For N_2 an enhancement ...

  3. Attosecond delay of xenon $4d$ photoionization at the giant resonance and Cooper minimum

    CERN Document Server

    Magrakvelidze, Maia; Chakraborty, Himadri S

    2016-01-01

    A Kohn-Sham time-dependent local-density-functional scheme is utilized to predict attosecond time delays of xenon 4d photoionization that involves the 4d giant dipole resonance and Cooper minimum. The fundamental effect of electron correlations to uniquely determine the delay at both regions is demonstrated. In particular, for the giant dipole resonance, the delay underpins strong collective effect, emulating the recent prediction at C60 giant plasmon resonance [T. Barillot et al, Phys. Rev. A 91, 033413 (2015)]. For the Cooper minimum, a qualitative similarity with a photorecombination experiment near argon 3p minimum [S. B. Schoun et al, Phys. Rev. Lett. 112, 153001 (2014)] is found. The result should encourage attosecond measurements of Xe 4d photoemission.

  4. 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...

  5. The Breathing Orbital Valence Bond Method in Diffusion Monte Carlo: C-H Bond Dissociation ofAcetylene

    Energy Technology Data Exchange (ETDEWEB)

    Domin, D.; Braida, Benoit; Lester Jr., William A.

    2008-05-30

    This study explores the use of breathing orbital valence bond (BOVB) trial wave functions for diffusion Monte Carlo (DMC). The approach is applied to the computation of the carbon-hydrogen (C-H) bond dissociation energy (BDE) of acetylene. DMC with BOVB trial wave functions yields a C-H BDE of 132.4 {+-} 0.9 kcal/mol, which is in excellent accord with the recommended experimental value of 132.8 {+-} 0.7 kcal/mol. These values are to be compared with DMC results obtained with single determinant trial wave functions, using Hartree-Fock orbitals (137.5 {+-} 0.5 kcal/mol) and local spin density (LDA) Kohn-Sham orbitals (135.6 {+-} 0.5 kcal/mol).

  6. Large-scale all-electron density functional theory calculations using an enriched finite element basis

    CERN Document Server

    Kanungo, Bikash

    2016-01-01

    We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that are constructed from the solution of the Kohn-Sham (KS) problem for single atoms. We term these numerical basis functions as enrichment functions, and the resultant basis as the enriched finite element basis. The enrichment functions are compactly supported through the use of smooth cutoff functions, which enhances the conditioning and maintains the locality of the basis. The integrals involved in the evaluation of the discrete KS Hamiltonian and overlap matrix in the enriched finite element basis are computed using an adaptive quadrature grid based on the characteristics of enrichment functions. Further, we propose an efficient scheme to invert the overlap matrix by using a block-wise matrix inversion in conjunction with special reduced-order quadrature rules to transform...

  7. A simple nonlocal model for exchange.

    Science.gov (United States)

    Janesko, Benjamin G

    2009-12-21

    This work presents a new nonlocal model for the exchange energy density. The model is obtained from the product of the Kohn-Sham one-particle density matrix used to construct exact [Hartree-Fock-like (HF)] exchange, and an approximate density matrix used to construct local spin-density approximation (LSDA) exchange. The proposed exchange energy density has useful formal properties, including correct spin and coordinate scaling and the correct uniform limit. It can readily be evaluated in finite basis sets, with a computational scaling intermediate between HF exchange and semilocal quantities such as the noninteracting kinetic energy density. Applications to representative systems indicate that its properties are typically intermediate between HF and LSDA exchange, and often similar to global hybrids of HF and LSDA exchange. The model is proposed as a novel "Rung 3.5" ingredient for constructing approximate exchange-correlation functionals.

  8. Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials

    Science.gov (United States)

    Schipper, P. R. T.; Gritsenko, O. V.; van Gisbergen, S. J. A.; Baerends, E. J.

    2000-01-01

    An approximate Kohn-Sham exchange-correlation potential νxcSAOP is developed with the method of statistical averaging of (model) orbital potentials (SAOP) and is applied to the calculation of excitation energies as well as of static and frequency-dependent multipole polarizabilities and hyperpolarizabilities within time-dependent density functional theory (TDDFT). νxcSAOP provides high quality results for all calculated response properties and a substantial improvement upon the local density approximation (LDA) and the van Leeuwen-Baerends (LB) potentials for the prototype molecules CO, N2, CH2O, and C2H4. For the first three molecules and the lower excitations of the C2H4 the average error of the vertical excitation energies calculated with νxcSAOP approaches the benchmark accuracy of 0.1 eV for the electronic spectra.

  9. 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.

  10. First-principles GW calculations for DNA and RNA nucleobases

    CERN Document Server

    Faber, Carina; Olevano, Valerio; Runge, Erich; Blase, Xavier

    2011-01-01

    On the basis of first-principles GW calculations, we study the quasiparticle properties of the guanine, adenine, cytosine, thymine, and uracil DNA and RNA nucleobases. Beyond standard G0W0 calculations, starting from Kohn-Sham eigenstates obtained with (semi)local functionals, a simple self-consistency on the eigenvalues allows to obtain vertical ionization energies and electron affinities within an average 0.11 eV and 0.18 eV error respectively as compared to state-of-the-art coupled-cluster and multi-configurational perturbative quantum chemistry approaches. Further, GW calculations predict the correct \\pi -character of the highest occupied state, thanks to several level crossings between density functional and GW calculations. Our study is based on a recent gaussian-basis implementation of GW with explicit treatment of dynamical screening through contour deformation techniques.

  11. Local Warming

    CERN Document Server

    Vanderbei, Robert J

    2012-01-01

    Using 55 years of daily average temperatures from a local weather station, I made a least-absolute-deviations (LAD) regression model that accounts for three effects: seasonal variations, the 11-year solar cycle, and a linear trend. The model was formulated as a linear programming problem and solved using widely available optimization software. The solution indicates that temperatures have gone up by about 2 degrees Fahrenheit over the 55 years covered by the data. It also correctly identifies the known phase of the solar cycle; i.e., the date of the last solar minimum. It turns out that the maximum slope of the solar cycle sinusoid in the regression model is about the same size as the slope produced by the linear trend. The fact that the solar cycle was correctly extracted by the model is a strong indicator that effects of this size, in particular the slope of the linear trend, can be accurately determined from the 55 years of data analyzed. The main purpose for doing this analysis is to demonstrate that it i...

  12. Rehydrate locally.

    Science.gov (United States)

    Djokoto, E

    1997-11-01

    In 1991, in the northern region of Ghana, during the cholera epidemic, 10 rural health centers replied to a questionnaire regarding cholera case referrals. The results were as follows: 6 centers referred serious cases to hospitals, 2 did not receive patients because of fear of infection, and 2 received all patients. Although no patients admitted to the rural health centers died, many of the referred patients did. Of 14 cases referred to a hospital, 3 died in transit, 4 died at the hospital, and 7 survived. Deaths might be prevented if patients were treated promptly and locally with oral rehydration solutions based on cereals and rice; these are easy to prepare, superior to, and more available than standard oral rehydration salts (ORS). One mother walked 5 miles to a rural health post with her sick baby on her back, only to find that the dehydrated child had died on the way. During the 1991 cholera epidemic in Ghana, the author treated several patients in their homes; all recovered. Prompt and frequent rehydration in the home is the best treatment for diarrhea and cholera.

  13. The Local Interstellar Medium

    CERN Document Server

    Redfield, S

    2006-01-01

    The Local Interstellar Medium (LISM) is a unique environment that presents an opportunity to study general interstellar phenomena in great detail and in three dimensions. In particular, high resolution optical and ultraviolet spectroscopy have proven to be powerful tools for addressing fundamental questions concerning the physical conditions and three-dimensional (3D) morphology of this local material. After reviewing our current understanding of the structure of gas in the solar neighborhood, I will discuss the influence that the LISM can have on stellar and planetary systems, including LISM dust deposition onto planetary atmospheres and the modulation of galactic cosmic rays through the astrosphere - the balancing interface between the outward pressure of the magnetized stellar wind and the inward pressure of the surrounding interstellar medium. On Earth, galactic cosmic rays may play a role as contributors to ozone layer chemistry, planetary electrical discharge frequency, biological mutation rates, and cl...

  14. Localized and systemic scleroderma.

    Science.gov (United States)

    Hawk, A; English, J C

    2001-03-01

    Scleroderma is a broad term encompassing both localized and systemic sclerosis. Localized scleroderma is a cutaneous limited fibrosis that manifests as plaque morphea, generalized morphea, linear scleroderma, and deep morphea. Systemic scleroderma (sclerosis) can manifest as either limited or diffuse disease. Limited systemic sclerosis is typically preceded by Raynaud's phenomenon, involves cutaneous sclerosis distal to the elbows, with gastrointestinal and pulmonary fibrosis, and anticentromere antibody positivity. Diffuse systemic scleroderma is characterized by simultaneous Raynaud's phenomenon, cutaneous skin involvement proximal to the elbow with gastrointestinal, pulmonary, renal and cardiac fibrosis, and positive serology for antitopoisomerase and anti-RNAP III antibodies. This article discusses the classification, epidemiology, pathogenesis, clinical manifestations, treatment, and prognosis of the scleroderma.

  15. Validity and Reliability Evaluation on Localization Version of General Innovation Skills Aptitude Test and Its Application%创新能力倾向测验量表汉化版的信效度评价及应用

    Institute of Scientific and Technical Information of China (English)

    王欣苗; 彭晓霞; 黄昊; 吕亚奇; 刘芳

    2015-01-01

    Objective To develop a suitable scale of General Innovation Skills Aptitude Test of innovation ability for medical students in China and to evaluate its validity and reliability. Methods A total of 1410 Clinical medical students in 14 national key medical colleges were on-site questionnaire survey, of which 100 students septum were retested 3 months later; make statistical analysis of internal consistency of the reliability and the construct validity. Results Cronbach’s α coefficient of the innovation aptitude tests was 0.962, the split-half reliability was 0.968, the test-retest reliability was 0.932. The main fitted values of Structural Equation Modeling were as follows:GFI=0.862, AGFI=0.847, RMSEA(90%CI)=0.053(0.051~0.054). Conclusion General Innovation Skills Aptitude Test, as the evaluation tool on innovation ability of Chinese medical student, has good reliability and validity, worthy of promotion..%目的:确定适合我国医学生创新能力的中文版创新能力倾向测验量表并评价其信度和效度。方法14所全国重点医学院校的临床专业学生1410名学生进行现场问卷调查,其中100名学生隔3个月后进行重测;统计分析该量表信效度。结果量表内部一致性Cronbach's α系数为0.962,折半信度为0.968,重测信度为0.932。结构方程模型分析后主要拟合指标如下:绝对拟合优度指数为GFI=0.862,AGFI=0.847,RMSEA(90%CI)=0.053(0.051~0.054)。结论创新能力倾向测验量表作为我国医学生创新能力的评价工具具有良好的信度和效度。

  16. 广义核或混合核FLICM畜肉图像分割方法%Meat Image Segmentation Using Fuzzy Local Information C-Means Clustering for Generalized or Mixed Kernel Function

    Institute of Scientific and Technical Information of China (English)

    吴一全; 曹鹏祥; 王凯; 朱丽

    2015-01-01

    针对传统核模糊C均值聚类(KernelFuzzyC-Means,KFCM)畜肉图像分割方法对噪声适应能力不强的问题,提出基于广义核函数或混合核函数的模糊局部信息C均值聚奚(Fuzzy Local Information C-Means,FLICM)畜肉图像分割方法(KFLICM UG 方法和KFLICM_MG方法).首先利用广义核函数或混合核函数可以有效兼顾学习能力和泛化能力的优势,将图像的每一个像素映射到高维的特征空间,扩大像素有用特征的类间差异,使像素在高维特征空间中拥有更优的线性可聚性;然后结合像素的局部空间和灰度信息,确定其模糊隶属度,在高维的特征空间中依据图像特征对像素进行模糊局部信息C均值聚类,最终实现畜肉图像的分割.大量的实验结果表明,相比现有的模糊C均值(Fuzzy C-Means,FCM)分割方法、KFCM分割方法和FLICM分割方法,本文提出的KFLICM UG方法和KFLICM MG方法可以获得更好的分割效果,更低的分割错误率,且具有更强的噪声适应能力和鲁棒性.

  17. Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms.

    Science.gov (United States)

    Faber, C; Boulanger, P; Attaccalite, C; Duchemin, I; Blase, X

    2014-03-13

    Many-body Green's function perturbation theories, such as the GW and Bethe-Salpeter formalisms, are starting to be routinely applied to study charged and neutral electronic excitations in molecular organic systems relevant to applications in photovoltaics, photochemistry or biology. In parallel, density functional theory and its time-dependent extensions significantly progressed along the line of range-separated hybrid functionals within the generalized Kohn-Sham formalism designed to provide correct excitation energies. We give an overview and compare these approaches with examples drawn from the study of gas phase organic systems such as fullerenes, porphyrins, bacteriochlorophylls or nucleobases molecules. The perspectives and challenges that many-body perturbation theory is facing, such as the role of self-consistency, the calculation of forces and potential energy surfaces in the excited states, or the development of embedding techniques specific to the GW and Bethe-Salpeter equation formalisms, are outlined.

  18. Constrained Parmeterization of Reduced Density Approximation of Kinetic Energy Functionals

    Science.gov (United States)

    Chakraborty, Debajit; Trickey, Samuel; Karasiev, Valentin

    2014-03-01

    Evaluation of forces in ab initio MD is greatly accelerated by orbital-free DFT, especially at finite temperature. The recent achievement of a fully non-empirical constraint-based generalized gradient (GGA) functional for the Kohn-Sham KE Ts [ n ] brings to light the inherent limitations of GGAs. This motivates inclusion of higher-order derivatives in the form of reduced derivative approximation (RDA) functionals. That, in turn, requires new functional forms and design criteria. RDA functionals are constrained further to produce a positive-definite, non-singular Pauli potential. We focus on designing a non-empirical constraint-based meta-GGA functional with certain combinations of higher-order derivatives which avoid nuclear-site singularities to a specified order of gradient expansion. Here we report progress on this agenda. Work supported by U.S. Dept. of Energy, grant DE-SC0002139.

  19. Band gap engineering of double-cation-impurity-doped anatase-titania for visible-light photocatalysts: a hybrid density functional theory approach.

    Science.gov (United States)

    Long, Run; English, Niall J

    2011-08-14

    In this study, we have used cation-passivated codoping of Nb with Ga/In and also of W with Zn/Cd to modulate the band structure of anatase-TiO(2) to extend absorption to longer visible-light wavelengths. We adopted generalized Kohn-Sham theory with the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional for exchange and correlation. It has been found that (W, Cd)-doped TiO(2) should be a strong candidate for visible-light photocatalyst materials owing to the largest extent of band gap narrowing and the formation of continuum band, without movement of the valence band. It is argued that this design principle for band-edge modification can also be applied to other wide-band-gap semiconductors.

  20. Quantum metal film in the dielectric environment

    Science.gov (United States)

    Babich, A. V.; Pogosov, V. V.

    2013-01-01

    A method has been proposed for self-consistent calculations of characteristics of a metal film in dielectrics. The most interesting (asymmetric) case of metal-dielectric sandwiches, where the dielectrics are different on both sides of the film, has been considered in terms of the modified Kohn-Sham method and the stabilized jellium model. The spectrum, electron work function, and surface energy of polycrystalline films placed in passive insulators have been calculated for the first time using Al and Na as an example. It has been found that the dielectric environment generally leads to a negative change in both the electron work function and the surface energy. In addition to the size changes, the shift of the work function is determined by the arithmetic mean of the dielectric constants of the surrounding media.