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Sample records for valence sum calculations

  1. Semiempirical search for oxide superconductors based on bond valence sums

    International Nuclear Information System (INIS)

    Tanaka, S.; Fukushima, N.; Niu, H.; Ando, K.

    1992-01-01

    Relationships between crystal structures and electronic states of layered transition-metal oxides are analyzed in the light of bond valence sums. Correlations between the superconducting transition temperature T c and the bond-valence-sum parameters are investigated for the high-T c cuprate compounds. Possibility of making nonsuperconducting oxides superconducting is discussed. (orig.)

  2. Ab initio valence calculations in chemistry

    CERN Document Server

    Cook, D B

    1974-01-01

    Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinge

  3. A crystal chemical approach to superconductivity. I. A bond-valence sum analysis of inorganic compounds

    International Nuclear Information System (INIS)

    Liebau, Friedrich; Klein, Hans-Joachim; Wang, Xiqu

    2011-01-01

    A crystal-chemical approach to superconductivity is described that is intended to complement the corresponding physical approach. The former approach takes into account the distinction between the stoichiometric valence ( stoich V) and the structural valence ( struct V) which is represented by the bond-valence sums (BVS). Through calculations of BVS values from crystal-structure data determined at ambient temperature and pressure it has been found that in chalcogenides und pnictides of the transition metals Fe, Co, Ni, Mn, Hf, and Zr the atoms of the potential superconducting units yield values of vertical stroke BVS vertical stroke = vertical stroke struct V vertical stroke ≥ 1.11 x vertical stroke stoich V vertical stroke, whereas the atoms of the charge reservoirs have in general values of vertical stroke struct V vertical stroke stoich V vertical stroke. In corresponding compounds which contain the same elements but are not becoming superconducting, nearly all atoms are found to have vertical stroke struct V vertical stroke stoich V vertical stroke. For atoms of oxocuprates that are not becoming superconducting and for atoms of the charge reservoirs of oxocuprates that become superconducting, the relation vertical stroke struct V vertical stroke stoich V vertical stroke seems also to be fulfilled, with the exception of Ba. However, in several oxocuprates the relation vertical stroke struct V vertical stroke = 1.11 x vertical stroke stoich V vertical stroke for the atoms that become superconducting units is violated. These violations seem to indicate that in oxocuprates it is the local bond-valence distribution rather than the bond-valence sums that is essential for superconductivity. The present analysis can possibly be used to predict, by a simple consideration of ambient-T, P structures, whether a compound can become an unconventional superconductor at low T, under high P and/or by doping, or not. (orig.)

  4. Path-sum calculations for rf current drive

    International Nuclear Information System (INIS)

    Belo, Jorge H.; Bizarro, Joao P.S.; Rodrigues, Paulo

    2001-01-01

    Path sums and Gaussian short-time propagators are used to solve two-dimensional Fokker-Planck models of lower-hybrid (LH) and electron-cyclotron (EC) current drive (CD), and are shown to be well suited to the two limiting situations where the rf quasilinear diffusion coefficient is either relatively small, D rf ≅0.1, or very large, D rf →∞, the latter case enabling a special treatment. Results are given for both LHCD and ECCD in the small D rf case, whereas the limiting situation is illustrated only for ECCD. To check the accuracy of path-sum calculations, comparisons with finite difference solutions are provided

  5. Calculation of lattice sums and electrical field gradients for the rhombic and tetragonal phases of YBa2Cu3Ox

    International Nuclear Information System (INIS)

    Lyubutin, I.S.; Terziev, V.G.; Gor'kov, V.P.

    1989-01-01

    The point charge model is used to calculate the lattice sums and determine the electrical field gradients (EFG) as well as the asymmetry parameters η for all cation sites of the rhombic and tetragonal phases of the superconductor YBa 2 Cu 3 O x . The cases of copper of different valency at the Cu 1 sites are considered separately and EFG and η values are calculated in the vicinity of local defects caused by differences in the number and ordering of the oxygen vacancies at the Cu1 sites

  6. Theoretical calculations of valence states in Fe-Mo compounds

    International Nuclear Information System (INIS)

    Estrada, F; Navarro, O; Noverola, H; Suárez, J R; Avignon, M

    2014-01-01

    The half-metallic ferromagnetic double perovskite compound Sr 2 FeMoO 6 is considered as an important material for spintronic applications. It appears to be fundamental to understand the role of electronic parameters controlling the half-metallic ground state. Fe-Mo double perovskites usually present some degree of Fe/Mo disorder which generally increases with doping. In this work, we study the valence states of Fe-Mo cations in the off-stoichiometric system Sr 2 Fe 1+x Mo 1−x O 6 (−1 ≤ x ≤ 1/3) with disorder. Our results for Fe and Mo valence states are obtained using the Green functions and the renormalization perturbation expansion method. The model is based on a correlated electron picture with localized Fe-spins and conduction Mo-electrons interacting with the local spins via a double-exchange-type mechanism

  7. An Efficient Algorithm to Calculate the Minkowski Sum of Convex 3D Polyhedra

    NARCIS (Netherlands)

    Bekker, Henk; Roerdink, Jos B.T.M.

    2001-01-01

    A new method is presented to calculate the Minkowski sum of two convex polyhedra A and B in 3D. These graphs are given edge attributes. From these attributed graphs the attributed graph of the Minkowski sum is constructed. This graph is then transformed into the Minkowski sum of A and B. The running

  8. Valence photoelectron spectra of alkali bromides calculated within the propagator theory

    DEFF Research Database (Denmark)

    Karpenko, Alexander; Iablonskyi, Denys; Aksela, Helena

    2013-01-01

    The valence ionization spectra covering the binding energy range 0-45 eV of alkali bromide XBr (X = Li, Na, K, Rb) vapors are studied within the framework of the propagator theory. Relativistic Algebraic Diagrammatic Construction calculations have been carried out in order to investigate photoion...... photoionization processes and to describe molecular electronic structure. Theoretical results are compared with available experimental data....

  9. An electron diffraction and bond valence sum study of the space group symmetries and structures of the photocatalytic 1:1 ordered A2InNbO6 double perovskites (A=Ca2+, Sr2+, Ba2+)

    International Nuclear Information System (INIS)

    Ting, V.; Liu, Y.; Withers, R.L.; Krausz, E.

    2004-01-01

    A careful investigation has been carried out into the space group symmetries, structures and crystal chemistries of the 1:1 B-site ordered double perovskites A 2 InNbO 6 (A=Ca 2+ , Sr 2+ , Ba 2+ ) using a combination of bond valence sum calculations, powder XRD and electron diffraction. A recent investigation of these compounds by Yin et al. reported a random distribution of In 3+ and Nb 5+ ions onto the perovskite B-site positions of these compounds and hence Pm3-barm (a=a p , subscript p for parent perovskite sub-structure) space group symmetry for the A=Ba and Sr compounds and Pnma (a=a p +b p , b=-a p +b p , c=2c p ) space group symmetry for the A=Ca compound. A careful electron diffraction study, however, shows that both the A=Ca and Sr compounds occur at room temperature in P12 1 /n1 (a=a p +b p , b=-a p +b p , c=2c p ) perovskite-related superstructure phases while the A=Ba compound occurs in the Fm3-barm, a=2a p , elpasolite structure type. Bond valence sum calculations are used to explain why this should be so as well as to provide a useful first-order approximation to the structures of each of the compounds

  10. A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Holland, D.M.P., E-mail: david.holland@stfc.ac.uk [Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom); Shaw, D.A. [Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom); Stener, M.; Decleva, P. [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Via L. Giorgieri, I-34127 Trieste (Italy); Consorzio Interuniversitario Nazionale per la Scienze e Tecnologia dei Materiali, INSTM, Unità di Trieste (Italy); CNR-IOM, Trieste (Italy); Coriani, S. [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Via L. Giorgieri, I-34127 Trieste (Italy); Consorzio Interuniversitario Nazionale per la Scienze e Tecnologia dei Materiali, INSTM, Unità di Trieste (Italy); Aarhus Institute of Advanced Studies, Aarhus University, 8000 Aarhus C (Denmark)

    2016-09-30

    Highlights: • The valence shell photoabsorption spectrum of s-triazine has been measured. • Electronic structure calculated with TDDFT and coupled cluster approaches. • Assignments proposed for Rydberg and valence states. • Mixing between Rydberg and valence states important. - Abstract: The absolute photoabsorption cross section of s-triazine has been measured between 4 and 40 eV, and is dominated by bands associated with valence states. Structure due to Rydberg excitations is both weak and irregular. Jahn-Teller interactions affect the vibronic structure observed in the Rydberg absorption bands due to excitation from the 1e″ or 6e′ orbitals. The interpretation of the experimental spectrum has been guided by transition energies and oscillator strengths, for Rydberg and valence states, calculated with the time-dependent version of density functional theory and with the coupled cluster linear response approach. The theoretical studies indicate that Rydberg/Rydberg and Rydberg/valence mixing is important.

  11. Calculation of excited vector meson electron widths using QCD sum rules

    International Nuclear Information System (INIS)

    Geshkenbein, B.V.

    1984-01-01

    The sum rules are suggested which allow one to calculate the electron widths of excited vector mesons of the PSI, UPSILON, rho meson family assuming the values of their masses to be known. The calculated values of the electron widths agree with experiment

  12. Valence electronic structure of the indene molecule: Experiment vs. GW calculations

    Energy Technology Data Exchange (ETDEWEB)

    Umari, P.; Stenuit, G. [CNR-IOM DEMOCRITOS Theory Elettra Group, Basovizza, Trieste (Italy); Castellarin-Cudia, C.; Feyer, V.; Di Santo, G.; Goldoni, A. [Sincrotrone Trieste S.C.p.A., Basovizza, Trieste (Italy); Borghetti, P.; Sangaletti, L. [Dipartimento di Matematica e Fisica, Universita Cattolica del Sacro Cuore, Brescia (Italy)

    2011-04-15

    We investigate the valence electronic properties in the gas phase of the indene molecule, which is one of the simplest polycyclic aromatic hydrocarbons, with photoemission spectroscopy using synchrotron light and through first-principles calculations using a many-body perturbation theory GW approach. We found an excellent agreement between theory and experiment. This allows us to assign to the peaks appearing in the photoemission spectrum the calculated molecular orbitals. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  13. Accounting for many-body correlation effects in the calculation of the valence band photoelectron emission spectra of ferromagnets

    International Nuclear Information System (INIS)

    Minar, J.; Chadov, S.; Ebert, H.; Chioncel, L.; Lichtenstein, A.; De Nadai, C.; Brookes, N.B.

    2005-01-01

    The influence of dynamical correlation effects on the valence band photoelectron emission of ferromagnetic Fe, Co and Ni has been investigated. Angle-resolved as well as angle-integrated valence band photoelectron emission spectra were calculated on the basis of the one-particle Green's function, which was obtained by using the fully relativistic Korringa-Kohn-Rostoker method. The correlation effects have been included in terms of the electronic self-energy which was calculated self-consistently within Dynamical Mean-Field Theory (DMFT). In addition a theoretical approach to calculate high-energy angle-resolved valence band photoelectron emission spectra is presented

  14. Screening possible solid electrolytes by calculating the conduction pathways using Bond Valence method

    Science.gov (United States)

    Gao, Jian; Chu, Geng; He, Meng; Zhang, Shu; Xiao, RuiJuan; Li, Hong; Chen, LiQuan

    2014-08-01

    Inorganic solid electrolytes have distinguished advantages in terms of safety and stability, and are promising to substitute for conventional organic liquid electrolytes. However, low ionic conductivity of typical candidates is the key problem. As connective diffusion path is the prerequisite for high performance, we screen for possible solid electrolytes from the 2004 International Centre for Diffraction Data (ICDD) database by calculating conduction pathways using Bond Valence (BV) method. There are 109846 inorganic crystals in the 2004 ICDD database, and 5295 of them contain lithium. Except for those with toxic, radioactive, rare, or variable valence elements, 1380 materials are candidates for solid electrolytes. The rationality of the BV method is approved by comparing the existing solid electrolytes' conduction pathways we had calculated with those from experiments or first principle calculations. The implication for doping and substitution, two important ways to improve the conductivity, is also discussed. Among them Li2CO3 is selected for a detailed comparison, and the pathway is reproduced well with that based on the density functional studies. To reveal the correlation between connectivity of pathways and conductivity, α/ γ-LiAlO2 and Li2CO3 are investigated by the impedance spectrum as an example, and many experimental and theoretical studies are in process to indicate the relationship between property and structure. The BV method can calculate one material within a few minutes, providing an efficient way to lock onto targets from abundant data, and to investigate the structure-property relationship systematically.

  15. The calculation of the quark distribution amplitudes of decuplet baryons by means of QCD sum rules

    International Nuclear Information System (INIS)

    Bonekamp, J.

    1994-11-01

    Using the QCD sum rule technique, we derive the quark distribution amplitudes of the decuplet memebers Δ(1232), Σ * (1385), Ξ * (1530) and Ω(1672). Generalizing the treatment of the Bethe-Salpeter amplitude, we can distinguish spin- and orbital- angular momentum parts of the quark distributions and establish separate sum rules for the contributions. Projecting out the angular momentum 1/2 contributions, we obtain sum rules which are saturated by the lowest resonance in the given iso spin channel, thus resolving deficiencies of the standard approach. We find that for helicity 1/2 the spin part of the quark distributions is asymmetric. Also the orbital angular momentum contributions are extremely asymmetric and tend to decrease the asymmetry of the spin part. As a result of SU(3) symmetry breaking, configuration mixing occurs and the decuplet baryons Σ * and Ξ * receive octet contributions. The antisymmetric part of these octet contributions is calculated. (orig.)

  16. An automated Monte-Carlo based method for the calculation of cascade summing factors

    Science.gov (United States)

    Jackson, M. J.; Britton, R.; Davies, A. V.; McLarty, J. L.; Goodwin, M.

    2016-10-01

    A versatile method has been developed to calculate cascade summing factors for use in quantitative gamma-spectrometry analysis procedures. The proposed method is based solely on Evaluated Nuclear Structure Data File (ENSDF) nuclear data, an X-ray energy library, and accurate efficiency characterisations for single detector counting geometries. The algorithm, which accounts for γ-γ, γ-X, γ-511 and γ-e- coincidences, can be applied to any design of gamma spectrometer and can be expanded to incorporate any number of nuclides. Efficiency characterisations can be derived from measured or mathematically modelled functions, and can accommodate both point and volumetric source types. The calculated results are shown to be consistent with an industry standard gamma-spectrometry software package. Additional benefits including calculation of cascade summing factors for all gamma and X-ray emissions, not just the major emission lines, are also highlighted.

  17. Assessment of New Calculation Method for Toxicological Sums-of-Fractions for Hanford Tank Farm Wastes

    International Nuclear Information System (INIS)

    Mahoney, Lenna A.

    2006-01-01

    The toxicological source terms used for potential accident assessment in the Hanford Tank Farms DSA are based on toxicological sums-of-fractions (SOFs) that were calculated based on the Best Basis Inventory (BBI) from May 2002, using a method that depended on thermodynamic equilibrium calculations of the compositions of liquid and solid phases. The present report describes a simplified SOF-calculation method that is to be used in future toxicological updates and assessments and compares its results (for the 2002 BBI) to those of the old method.

  18. An automated Monte-Carlo based method for the calculation of cascade summing factors

    Energy Technology Data Exchange (ETDEWEB)

    Jackson, M.J., E-mail: mark.j.jackson@awe.co.uk; Britton, R.; Davies, A.V.; McLarty, J.L.; Goodwin, M.

    2016-10-21

    A versatile method has been developed to calculate cascade summing factors for use in quantitative gamma-spectrometry analysis procedures. The proposed method is based solely on Evaluated Nuclear Structure Data File (ENSDF) nuclear data, an X-ray energy library, and accurate efficiency characterisations for single detector counting geometries. The algorithm, which accounts for γ–γ, γ–X, γ–511 and γ–e{sup −} coincidences, can be applied to any design of gamma spectrometer and can be expanded to incorporate any number of nuclides. Efficiency characterisations can be derived from measured or mathematically modelled functions, and can accommodate both point and volumetric source types. The calculated results are shown to be consistent with an industry standard gamma-spectrometry software package. Additional benefits including calculation of cascade summing factors for all gamma and X-ray emissions, not just the major emission lines, are also highlighted. - Highlights: • Versatile method to calculate coincidence summing factors for gamma-spectrometry analysis. • Based solely on ENSDF format nuclear data and detector efficiency characterisations. • Enables generation of a CSF library for any detector, geometry and radionuclide. • Improves measurement accuracy and reduces acquisition times required to meet MDA.

  19. A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations

    DEFF Research Database (Denmark)

    Holland, D.M.P.; Shaw, D.A.; Stener, Mauro

    2016-01-01

    absorption bands due to excitation from the 1e00 or 6e0 orbitals. The interpretation of the experimental spectrum has been guided by transition energies and oscillator strengths, for Rydberg and valence states, calculated with the time-dependent version of density functional theory and with the coupled...... cluster linear response approach. The theoretical studies indicate that Rydberg/Rydberg and Rydberg/valence mixing is important....

  20. Calculation of “LS-curves” for coincidence summing corrections in gamma ray spectrometry

    Science.gov (United States)

    Vidmar, Tim; Korun, Matjaž

    2006-01-01

    When coincidence summing correction factors for extended samples are calculated in gamma-ray spectrometry from full-energy-peak and total efficiencies, their variation over the sample volume needs to be considered. In other words, the correction factors cannot be computed as if the sample were a point source. A method developed by Blaauw and Gelsema takes the variation of the efficiencies over the sample volume into account. It introduces the so-called LS-curve in the calibration procedure and only requires the preparation of a single standard for each sample geometry. We propose to replace the standard preparation by calculation and we show that the LS-curves resulting from our method yield coincidence summing correction factors that are consistent with the LS values obtained from experimental data.

  1. Calculation of Rayleigh type sums for zeros of the equation arising in spectral problem

    Science.gov (United States)

    Kostin, A. B.; Sherstyukov, V. B.

    2017-12-01

    For zeros of the equation (arising in the oblique derivative problem) μ J n ‧ ( μ ) cos α + i n J n ( μ ) sin α = 0 , μ ∈ ℂ , with parameters n ∈ ℤ, α ∈ [-π/2, π/2] and the Bessel function Jn (μ) special summation relationships are proved. The obtained results are consistent with the theory of well-known Rayleigh sums calculating by zeros of the Bessel function.

  2. Calculation of electromagnetic rhoπ formfactor from QCD sum rules

    International Nuclear Information System (INIS)

    Eletskij, V.L.; Kogan, Ya.I.

    1982-01-01

    Electromagnetic rhoπγ form factor at intermediate momentum transfer, 0.7 GeV 2 2 2 , is calculated using QCD sum rules for the vertex function of two vector and one axial-vector currents. In this region the results obtained are consistent within 25% accuracy with the vector meson dominance model predictions and can be regarded as its theoretical ustification

  3. Calculation of coincidence summing corrections for a specific small soil sample geometry

    Energy Technology Data Exchange (ETDEWEB)

    Helmer, R.G.; Gehrke, R.J.

    1996-10-01

    Previously, a system was developed at the INEL for measuring the {gamma}-ray emitting nuclides in small soil samples for the purpose of environmental monitoring. These samples were counted close to a {approx}20% Ge detector and, therefore, it was necessary to take into account the coincidence summing that occurs for some nuclides. In order to improve the technical basis for the coincidence summing corrections, the authors have carried out a study of the variation in the coincidence summing probability with position within the sample volume. A Monte Carlo electron and photon transport code (CYLTRAN) was used to compute peak and total efficiencies for various photon energies from 30 to 2,000 keV at 30 points throughout the sample volume. The geometry for these calculations included the various components of the detector and source along with the shielding. The associated coincidence summing corrections were computed at these 30 positions in the sample volume and then averaged for the whole source. The influence of the soil and the detector shielding on the efficiencies was investigated.

  4. Valence Band Structure of InAs1-xBix and InSb1-xBix Alloy Semiconductors Calculated Using Valence Band Anticrossing Model

    Directory of Open Access Journals (Sweden)

    D. P. Samajdar

    2014-01-01

    Full Text Available The valence band anticrossing model has been used to calculate the heavy/light hole and spin-orbit split-off energies in InAs1-xBix and InSb1-xBix alloy systems. It is found that both the heavy/light hole, and spin-orbit split E+ levels move upwards in energy with an increase in Bi content in the alloy, whereas the split E− energy for the holes shows a reverse trend. The model is also used to calculate the reduction of band gap energy with an increase in Bi mole fraction. The calculated values of band gap variation agree well with the available experimental data.

  5. On the calculation of lattice sums arising in Bose-Einstein statistics of quasiparticle excitations

    International Nuclear Information System (INIS)

    Millev, Y.; Faehnle, M.

    1994-05-01

    A new method for the calculations of the average occupation number of bosonic quasi-particle excitations valid for any type of lattice is proposed. The method is based on the recognition of the connection with lattice Green's functions and generalized Watson integrals, on one hand, and on a very simple differentiation technique which renders unnecessary and artificial to this problem more sophisticated Laplace transform summation procedures. The mean-field approximation to Green's function theories of ferromagnetism arises naturally as the zeroth term in the obtained summation formulae. The results have been specified completely for the three cubic lattices. They are new for the simple cubic and face-centred cases, whereas certain redundancy is removed form the known body-centred cubic results. Applications of the method to more complex sums as, for instance, the thermodynamic sum for the total energy of the quasiparticles, are straightforward. There has also been found a new three-position recursion relation for the calculation of frequently occurring triple geometric integrals in the face-centred cubic case. It originates form a corresponding relation for a relevant Heun function. (author). 29 refs, 1 tab

  6. Valence-band splitting energies in wurtzite InP nanowires: Photoluminescence spectroscopy and ab initio calculations

    Science.gov (United States)

    Gadret, E. G.; Dias, G. O.; Dacal, L. C. O.; de Lima, M. M., Jr.; Ruffo, C. V. R. S.; Iikawa, F.; Brasil, M. J. S. P.; Chiaramonte, T.; Cotta, M. A.; Tizei, L. H. G.; Ugarte, D.; Cantarero, A.

    2010-09-01

    We investigated experimentally and theoretically the valence-band structure of wurtzite InP nanowires. The wurtzite phase, which usually is not stable for III-V phosphide compounds, has been observed in InP nanowires. We present results on the electronic properties of these nanowires using the photoluminescence excitation technique. Spectra from an ensemble of nanowires show three clear absorption edges separated by 44 meV and 143 meV, respectively. The band edges are attributed to excitonic absorptions involving three distinct valence-bands labeled: A, B, and C. Theoretical results based on “ab initio” calculation gives corresponding valence-band energy separations of 50 meV and 200 meV, respectively, which are in good agreement with the experimental results.

  7. Assessment of New Calculation Method for Toxicological Sums-of-Fractions for Hanford Tank Wastes

    International Nuclear Information System (INIS)

    Mahoney, Lenna A.

    2006-01-01

    The toxicological source terms used for potential accident assessment in the Tank Farms DSA are based on toxicological sums-of-fractions (SOFs) that were calculated in fiscal years 2002 and 2003 based on the Best Basis Inventory (BBI) from May 2002, using the method described by Cowley et al. (2003). The present report describes a modified SOF-calculation method that is to be used in future toxicological updates and assessments and compares its results (for the 2002 BBI) to those of the old method. The new method generally calculated different (usually larger) SOFs than the old. The dominant reason was the more conservative way in which the new method represents concentration variability, in that it uses the waste layer with the maximum SOF to represent the tank SOF. The old method had used a tank-average waste composition and SOF. Differences between thermodynamically modeled and BBI solubilities were the next most common reason for differences between old (modeled) and new (BBI) SOFs, particularly in the liquid phase. The solubility-related changes in SOF were roughly equally distributed between increases and decreases. Changes in the effective toxicities of TOC and lead, which resulted from changes in the compounds in which these analytes were considered to be present, were the third most common reason. These toxicity changes increased SOFs and therefore were in a conservative direction.

  8. Analysis of the valence electronic structures and calculation of the physical properties of Fe,Co,and Ni

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The valence electronic structures of Fe, Co and Ni have been investigated with Empirical Electron Theory of Solids and Molecules. The magnetic moments, Curie temperature, cohesive energy and melting point have been calculated according to the valence electronic structure. These calculations fit the experimental data very well. Based on the calculations, the magnetic moments are proportional to the number of 3d magnetic electrons. Curie temperatures are related to the magnetic electrons and the bond lengths between magnetic atoms. Cohesive energies increase with the increase of the number of covalent electrons, and the decrease of the number of magnetic and dumb pair electrons. The melting point is mainly related to the number of covalent electron pairs distributed in the strongest bond. The contribution from the lattice electrons is very small, the dumb pair electrons weaken the melting point; however, the contribution to melting point of the magnetic electrons can be neglected. It reveals that the magnetic and thermal properties are closely related to the valence electronic structures, and the changes or transitions between the electrons obviously affect the physical properties.

  9. In search for an optimal methodology to calculate the valence electron affinities of temporary anions.

    Science.gov (United States)

    Puiatti, Marcelo; Vera, D Mariano A; Pierini, Adriana B

    2009-10-28

    Recently, we have proposed an approach for finding the valence anion ground state, based on the stabilization exerted by a polar solvent; the methodology used standard DFT methods and relatively inexpensive basis sets and yielded correct electron affinity (EA) values by gradually decreasing the dielectric constant of the medium. In order to address the overall performance of the new methodology, to find the best conditions for stabilizing the valence state and to evaluate its scope and limitations, we gathered a pool of 60 molecules, 25 of them bearing the conventional valence state as the ground anion and 35 for which the lowest anion state found holds the extra electron in a diffuse orbital around the molecule (non valence state). The results obtained by testing this representative set suggest a very good performance for most species having an experimental EA less negative than -3.0 eV; the correlation at the B3LYP/6-311+G(2df,p) level being y = 1.01x + 0.06, with a correlation index of 0.985. As an alternative, the time dependent DFT (TD-DFT) approach was also tested with both B3LYP and PBE0 functionals. The methodology we proposed shows a comparable or better accuracy with respect to TD-DFT, although the TD-DFT approach with the PBE0 functional is suggested as a suitable estimate for species with the most negative EAs (ca.-2.5 to -3.5 eV), for which stabilization strategies can hardly reach the valence state. As an application, a pool of 8 compounds of key biological interest with EAs which remain unknown or unclear were predicted using the new methodology.

  10. The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths

    DEFF Research Database (Denmark)

    Cabrera-Trujillo, Remigio; Sabin, John R.; Oddershede, Jens

    1999-01-01

    Fulfillment of the Bethe sum rule may be construed as a measure of basis set quality for atomic and molecular properties involving the generalized oscillator strength distribution. It is first shown that, in the case of a complete basis, the Bethe sum rule is fulfilled exactly in the random phase...

  11. Taking account of valence and core electronic wavefunction orthogonality in the semiempirical molecular orbital calculations

    International Nuclear Information System (INIS)

    Ginejtite, V.L.; Balyavichyus, L.Z.

    1979-01-01

    Some shortcomings of the semiempirical method CNDO/1 (complete naglect of differential overlap) taking into account wave function orthogonalities of outer valence electrons to inner shells are being explained. To avoid these shortcomings the introduction of pseudopotential is recommended. Addition of the potential excludes overestimation of attraction among chemically unbounded atoms, corrects underestimation of the single, double and triple S-S coupling, gives reasons for some suppositions of the semiempirical methods, gives a truthful distribution of the electronic levels

  12. Calculation of baryon sum rules and SU(4) mass formulae for mesons and baryons

    International Nuclear Information System (INIS)

    Bongardt, K.

    1976-01-01

    Light cone coordinates and field-field anticommutators for the free quark model on the light cone are introduced and light cone charges and light cone currents for the free quark model as well as sum rules for the meson and quark states are derived. The derivation of sum rules for the baryons is attempted. It is seen that it is possible formally to derive the same sum rules for the baryons and for the quarks. The baryon sums were derived through the symmetry properties of the baryon fields. Explicit assumptions about the spatial distribution of the three quarks in the baryons were not utilized. The meson-baryon Σ-terms, Zweig's rules in the SU (4) and a number of properties of the M-matrix are discussed. (BJ) [de

  13. Application of GESPECOR software for the calculation of coincidence summing effects in special cases

    International Nuclear Information System (INIS)

    Arnold, Dirk; Sima, Octavian

    2004-01-01

    In this work, coincidence summing correction factors have been measured for 133 Ba, 152 Eu and 88 Y point sources with a 50% relative efficiency p-type detector and a 25% relative efficiency n-type detector in two close-to-detector measurement geometries. The experimental data for 133 Ba and 152 Eu and the results obtained with the GESPECOR software reveal a complex structure of the conventional dead layer of the p-type detector. The high value of the coincidence summing correction factor for the 511 keV peak of 88 Y, in agreement with the values computed by GESPECOR, in this case cautions against the application of the semiempirical method for evaluating coincidence summing effects

  14. Ab-initio calculation of the valence-band offset at strained GaAs/InAs (001) heterojunction

    International Nuclear Information System (INIS)

    Tit, N.; Peressi, M.

    1993-06-01

    We present a self consistent pseudopotential calculation of the valence band offset (VBO) at GaAs/InAs (001) strained heterojunction, which is chose as an example of the isovalent polar with common-anion lattice mismatched heterojunctions. The effects of strain are studied by looking at the variation of the VBO versus the in plane lattice constant, which is imposed by the substrate. Our results show that the VBO can be tuned by about 0.17 eV going from GaAs to InAs substrates. Comparison of our work with the available experimental and theoretical results is also discussed. (author). 25 refs, 3 figs, 5 tabs

  15. Two-dimensional characteristic polynomials in the direct calculation of optical phase sum and difference

    International Nuclear Information System (INIS)

    Miranda, M; Dorrio, B V; Blanco, J; Diz-Bugarin, J; Ribas, F

    2011-01-01

    Two-stage phase shifting algorithms make possible to directly recover the sum or the difference of the encoded optical phase of two different fringe patterns. These algorithms can be constructed, for example, by combining known phase shifting algorithms in a non-linear way. In this work two-stage phase shifting algorithms are linked to a two-dimensional characteristic polynomial to qualitatively analyse their behaviour against the main systematic error sources in an analysis protocol like that used for phase shifting algorithms. This tool enables us to understand the propagation of properties from precursor phase shifting algorithms to new evaluation algorithms that can be built from them.

  16. Photoelectron spectrum of valence anions of uracil and first-principles calculations of excess electron binding energies.

    Science.gov (United States)

    Bachorz, Rafał A; Klopper, Wim; Gutowski, Maciej; Li, Xiang; Bowen, Kit H

    2008-08-07

    The photoelectron spectrum (PES) of the uracil anion is reported and discussed from the perspective of quantum chemical calculations of the vertical detachment energies (VDEs) of the anions of various tautomers of uracil. The PES peak maximum is found at an electron binding energy of 2.4 eV, and the width of the main feature suggests that the parent anions are in a valence rather than a dipole-bound state. The canonical tautomer as well as four tautomers that result from proton transfer from an NH group to a C atom were investigated computationally. At the Hartree-Fock and second-order Moller-Plesset perturbation theory levels, the adiabatic electron affinity (AEA) and the VDE have been converged to the limit of a complete basis set to within +/-1 meV. Post-MP2 electron-correlation effects have been determined at the coupled-cluster level of theory including single, double, and noniterative triple excitations. The quantum chemical calculations suggest that the most stable valence anion of uracil is the anion of a tautomer that results from a proton transfer from N1H to C5. It is characterized by an AEA of 135 meV and a VDE of 1.38 eV. The peak maximum is as much as 1 eV larger, however, and the photoelectron intensity is only very weak at 1.38 eV. The PES does not lend support either to the valence anion of the canonical tautomer, which is the second most stable anion, and whose VDE is computed at about 0.60 eV. Agreement between the peak maximum and the computed VDE is only found for the third most stable tautomer, which shows an AEA of approximately -0.1 eV and a VDE of 2.58 eV. This tautomer results from a proton transfer from N3H to C5. The results illustrate that the characteristics of biomolecular anions are highly dependent on their tautomeric form. If indeed the third most stable anion is observed in the experiment, then it remains an open question why and how this species is formed under the given conditions.

  17. Valence electron structure and bonding features of RuB2 and OSB2: The empirical electron theory calculations

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    The valence electron structure (VES) of RuB2 and OsB2 were calculated by the empirical electron theory (EET) of solids and molecules and compared with the results derived from the first-principles calculations. The distributions of covalent electrons in different bonds indicate that B-B and B-Me have remarkably covalent bonding characters. Lattice electrons cruising around Me-Me layers are found to have great influences on electronic conductivity and high temperature plasticity. The ultra-high values of elastic constant Cn in the two compounds originate from close-packed covalent bonding along the c axis. Uneven bond strengths and distributions of covalent bonds, especially for B-Afe bonds, yield significant anisotropy. Low ratios of lattice electrons to covalent electrons suggest the intrinsic embrittlement in crystals. The fact that the calculated cohesive energies well agree with experimental results demonstrates the good suitability of the EET calculations in estimating cohesive energy for transition-metal borides.

  18. Polarization Dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part I. 3d Transition Metals

    Science.gov (United States)

    Ueda, Shigenori; Hamada, Ikutaro

    2017-12-01

    The X-ray polarization dependent valence band HAXPES spectra of 3d transition metals (TMs) of Ti-Zn were measured to investigate the orbital resolved electronic structures by utilizing that the fact the photoionization cross-section of the atomic orbitals strongly depends on the experimental geometry. We have calculated the HAXPES spectra, which correspond to the cross-section weighted densities of states (CSW-DOSs), where the DOSs were obtained by the density functional theory calculations, and we have determined the relative photoionization cross-sections of the 4s and 4p orbitals to the 3d orbital in the 3d TMs. The experimentally obtained bulk-sensitive 3d and 4s DOSs were good agreement with the calculated DOSs in Ti, V, Cr, and Cu. In contrast, the deviations between the experimental and calculated 3d DOSs for Mn, Fe, Co, Ni were found, suggesting that the electron correlation plays an important role in the electronic structures for these materials.

  19. Effect of Sr substitution on superconductivity in Hg2(Ba1-ySry)2YCu2O8-d (part2): bond valence sum approach of the hole distribution

    OpenAIRE

    Toulemonde, P.; Odier, P.; Bordet, P.; Floch, S. Le; Suard, E.

    2004-01-01

    The effects of Sr substitution on superconductivity, and more particulary the changes induced in the hole doping mechanism, were investigated in Hg2(Ba1-ySry)2YCu2O8-d by a "bond valence sum" analysis with Sr content from y = 0.0 to y = 1.0. A comparison with CuBa2YCu2O7-d and Cu2Ba2YCu2O8 systems suggests a possible explanation of the Tc enhancement from 0 K for y = 0.0 to 42 K for y = 1.0. The charge distribution among atoms of the unit cell was determined from the refined structure, for y ...

  20. A comparison between weighted sum of gray and spectral CK radiation models for heat transfer calculations in furnaces

    Energy Technology Data Exchange (ETDEWEB)

    El Ammouri, F; Plessier, R; Till, M; Marie, B; Djavdan, E [Air Liquide Centre de Recherche Claude Delorme, 78 - Jouy-en-Josas (France)

    1997-12-31

    Coupled reactive fluid dynamics and radiation calculations are performed in air and oxy-fuel furnaces using two gas radiative property models. The first one is the weighted sum of gray gases model (WSGG) and the second one is the correlated-k (CK) method which is a spectral model based on the cumulative distribution function of the absorption coefficient inside a narrow band. The WSGG model, generally used in industrial configurations, is less time consuming than the CK model. However it is found that it over-predicts radiative fluxes by about 12 % in industrial furnaces. (authors) 27 refs.

  1. A comparison between weighted sum of gray and spectral CK radiation models for heat transfer calculations in furnaces

    Energy Technology Data Exchange (ETDEWEB)

    El Ammouri, F.; Plessier, R.; Till, M.; Marie, B.; Djavdan, E. [Air Liquide Centre de Recherche Claude Delorme, 78 - Jouy-en-Josas (France)

    1996-12-31

    Coupled reactive fluid dynamics and radiation calculations are performed in air and oxy-fuel furnaces using two gas radiative property models. The first one is the weighted sum of gray gases model (WSGG) and the second one is the correlated-k (CK) method which is a spectral model based on the cumulative distribution function of the absorption coefficient inside a narrow band. The WSGG model, generally used in industrial configurations, is less time consuming than the CK model. However it is found that it over-predicts radiative fluxes by about 12 % in industrial furnaces. (authors) 27 refs.

  2. A sum rule calculation of the neutron electric dipole moment from a quark chromoelectric dipole coupling

    International Nuclear Information System (INIS)

    Kogan, I.I.; Wyler, D.

    1992-01-01

    The neutron electric dipole moment (NEDM) from a quark chromoelectric dipole moment is calculated using a QCD sumrule approach. We demonstrate that leading contributions to the NEDM come from induced condensates (quark and quark-gluon condensate magnetic susceptibilities) which are also determined. Other possible contributions to the NEDM such as a quark electric dipole moment or a triple gluon operator are briefly discussed. (orig.)

  3. Quantum chromodynamical calculations of meson wave functions in the light-cone formalism by means of QCD sum rules

    International Nuclear Information System (INIS)

    Guellenstern, S.

    1991-09-01

    Using the technique of Cherniak and Zhitnitzky we have calculated the wavefunctions of ρ(770) and Φ(1020) within the framework of QCD sum rules. Whereas the standard approach assumes light-like distances of the quarks (z 2 = 0), we also have taken into account higher order terms in z 2 . Thus, we obtained non-vanishing orbital angular momentum contributions. The first few moments of various invariant functions have been calculated with the help of an especially developed REDUCE program package. In zeroth order (z 2 = 0) our results of the reconstructed wavefunctions agree with those in the literature. However, we got first order contributions in z 2 of an amount of almost 10% of the corresponding zeroth order. (orig.)

  4. On γ5 in higher-order QCD calculations and the NNLO evolution of the polarized valence distribution

    International Nuclear Information System (INIS)

    Moch, S.; Vogt, A.

    2015-06-01

    We discuss the prescription for the Dirac matrix γ 5 in dimensional regularization used in most second- and third-order QCD calculations of collider cross sections. We provide an alternative implementation of this approach that avoids the use of an explicit form of γ 5 and of its (anti-) commutation relations in the most important case of no more than one γ 5 in each fermion trace. This treatment is checked by computing the third-order corrections to the structure functions F 2 and g 1 in charged-current deep-inelastic scattering with axial-vector couplings to the W-bosons. We derive the so far unknown third-order helicity-difference splitting function ΔP ns (2)s that contributes to the next-to-next-to-leading order (NNLO) evolution of the polarized valence quark distribution of the nucleon. This function is negligible at momentum fractions x>or similar 0.3 but relevant at x<<1.

  5. Self-force calculations with matched expansions and quasinormal mode sums

    International Nuclear Information System (INIS)

    Casals, Marc; Dolan, Sam; Ottewill, Adrian C.; Wardell, Barry

    2009-01-01

    Accurate modeling of gravitational wave emission by extreme-mass ratio inspirals is essential for their detection by the LISA mission. A leading perturbative approach involves the calculation of the self-force acting upon the smaller orbital body. In this work, we present the first application of the Poisson-Wiseman-Anderson method of 'matched expansions' to compute the self-force acting on a point particle moving in a curved spacetime. The method employs two expansions for the Green function, which are, respectively, valid in the 'quasilocal' and 'distant past' regimes, and which may be matched together within the normal neighborhood. We perform our calculation in a static region of the spherically symmetric Nariai spacetime (dS 2 xS 2 ), in which scalar-field perturbations are governed by a radial equation with a Poeschl-Teller potential (frequently used as an approximation to the Schwarzschild radial potential) whose solutions are known in closed form. The key new ingredients in our study are (i) very high order quasilocal expansions and (ii) expansion of the distant past Green function in quasinormal modes. In combination, these tools enable a detailed study of the properties of the scalar-field Green function. We demonstrate that the Green function is singular whenever x and x ' are connected by a null geodesic, and apply asymptotic methods to determine the structure of the Green function near the null wave front. We show that the singular part of the Green function undergoes a transition each time the null wave front passes through a caustic point, following a repeating fourfold sequence δ(σ), 1/πσ, -δ(σ), -1/πσ, etc., where σ is Synge's world function. The matched-expansion method provides insight into the nonlocal properties of the self-force. We show that the self-force generated by the segment of the worldline lying outside the normal neighborhood is not negligible. We apply the matched-expansion method to compute the scalar self-force acting on

  6. Treating sub-valence correlation effects in domain based pair natural orbital coupled cluster calculations: an out-of-the-box approach

    KAUST Repository

    Bistoni, Giovanni; Riplinger, Christoph; Minenkov, Yury; Cavallo, Luigi; Auer, Alexander A.; Neese, Frank

    2017-01-01

    The validity of the main approximations used in canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) in standard chemical applications is discussed. In particular, we investigate the dependence of the results on the number of electrons included in the correlation treatment in frozen-core (FC) calculations and on the main threshold governing the accuracy of DLPNO all-electron (AE) calculations. Initially, scalar relativistic orbital energies for the ground state of the atoms from Li to Rn in the periodic table are calculated. An energy criterion is applied for determining the orbitals that can be excluded from the correlation treatment in FC coupled cluster calculations without significant loss of accuracy. The heterolytic dissociation energy (HDE) of a series of metal compounds (LiF, NaF, AlF3, CaF2, CuF, GaF3, YF3, AgF, InF3, HfF4 and AuF) is calculated at the canonical CCSD(T) level, and the dependence of the results on the number of correlated electrons is investigated. Although for many of the studied reactions sub-valence correlation effects contribute significantly to the HDE, the use of an energy criterion permits a conservative definition of the size of the core, allowing FC calculations to be performed in a black-box fashion while retaining chemical accuracy. A comparison of the CCSD and the DLPNO-CCSD methods in describing the core-core, core-valence and valence-valence components of the correlation energy is given. It is found that more conservative thresholds must be used for electron pairs containing at least one core electron in order to achieve high accuracy in AE DLPNO-CCSD calculations relative to FC calculations. With the new settings, the DLPNO-CCSD method reproduces canonical CCSD results in both AE and FC calculations with the same accuracy.

  7. Treating sub-valence correlation effects in domain based pair natural orbital coupled cluster calculations: an out-of-the-box approach

    KAUST Repository

    Bistoni, Giovanni

    2017-06-12

    The validity of the main approximations used in canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) in standard chemical applications is discussed. In particular, we investigate the dependence of the results on the number of electrons included in the correlation treatment in frozen-core (FC) calculations and on the main threshold governing the accuracy of DLPNO all-electron (AE) calculations. Initially, scalar relativistic orbital energies for the ground state of the atoms from Li to Rn in the periodic table are calculated. An energy criterion is applied for determining the orbitals that can be excluded from the correlation treatment in FC coupled cluster calculations without significant loss of accuracy. The heterolytic dissociation energy (HDE) of a series of metal compounds (LiF, NaF, AlF3, CaF2, CuF, GaF3, YF3, AgF, InF3, HfF4 and AuF) is calculated at the canonical CCSD(T) level, and the dependence of the results on the number of correlated electrons is investigated. Although for many of the studied reactions sub-valence correlation effects contribute significantly to the HDE, the use of an energy criterion permits a conservative definition of the size of the core, allowing FC calculations to be performed in a black-box fashion while retaining chemical accuracy. A comparison of the CCSD and the DLPNO-CCSD methods in describing the core-core, core-valence and valence-valence components of the correlation energy is given. It is found that more conservative thresholds must be used for electron pairs containing at least one core electron in order to achieve high accuracy in AE DLPNO-CCSD calculations relative to FC calculations. With the new settings, the DLPNO-CCSD method reproduces canonical CCSD results in both AE and FC calculations with the same accuracy.

  8. Comparison of different eigensolvers for calculating vibrational spectra using low-rank, sum-of-product basis functions

    Science.gov (United States)

    Leclerc, Arnaud; Thomas, Phillip S.; Carrington, Tucker

    2017-08-01

    Vibrational spectra and wavefunctions of polyatomic molecules can be calculated at low memory cost using low-rank sum-of-product (SOP) decompositions to represent basis functions generated using an iterative eigensolver. Using a SOP tensor format does not determine the iterative eigensolver. The choice of the interative eigensolver is limited by the need to restrict the rank of the SOP basis functions at every stage of the calculation. We have adapted, implemented and compared different reduced-rank algorithms based on standard iterative methods (block-Davidson algorithm, Chebyshev iteration) to calculate vibrational energy levels and wavefunctions of the 12-dimensional acetonitrile molecule. The effect of using low-rank SOP basis functions on the different methods is analysed and the numerical results are compared with those obtained with the reduced rank block power method. Relative merits of the different algorithms are presented, showing that the advantage of using a more sophisticated method, although mitigated by the use of reduced-rank SOP functions, is noticeable in terms of CPU time.

  9. Valence Band Structure of InAs1−xBix and InSb1−xBix Alloy Semiconductors Calculated Using Valence Band Anticrossing Model

    Science.gov (United States)

    Samajdar, D. P.; Dhar, S.

    2014-01-01

    The valence band anticrossing model has been used to calculate the heavy/light hole and spin-orbit split-off energies in InAs1−xBix and InSb1−xBix alloy systems. It is found that both the heavy/light hole, and spin-orbit split E + levels move upwards in energy with an increase in Bi content in the alloy, whereas the split E − energy for the holes shows a reverse trend. The model is also used to calculate the reduction of band gap energy with an increase in Bi mole fraction. The calculated values of band gap variation agree well with the available experimental data. PMID:24592181

  10. Valence band structure of InAs(1-x)Bi(x) and InSb(1-x)Bi(x) alloy semiconductors calculated using valence band anticrossing model.

    Science.gov (United States)

    Samajdar, D P; Dhar, S

    2014-01-01

    The valence band anticrossing model has been used to calculate the heavy/light hole and spin-orbit split-off energies in InAs(1-x)Bi(x) and InSb(1-x)Bi(x) alloy systems. It is found that both the heavy/light hole, and spin-orbit split E + levels move upwards in energy with an increase in Bi content in the alloy, whereas the split E - energy for the holes shows a reverse trend. The model is also used to calculate the reduction of band gap energy with an increase in Bi mole fraction. The calculated values of band gap variation agree well with the available experimental data.

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

    International Nuclear Information System (INIS)

    Dagens, L.

    1975-01-01

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

  12. Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices.

    Science.gov (United States)

    Leclerc, Arnaud; Carrington, Tucker

    2014-05-07

    We propose an iterative method for computing vibrational spectra that significantly reduces the memory cost of calculations. It uses a direct product primitive basis, but does not require storing vectors with as many components as there are product basis functions. Wavefunctions are represented in a basis each of whose functions is a sum of products (SOP) and the factorizable structure of the Hamiltonian is exploited. If the factors of the SOP basis functions are properly chosen, wavefunctions are linear combinations of a small number of SOP basis functions. The SOP basis functions are generated using a shifted block power method. The factors are refined with a rank reduction algorithm to cap the number of terms in a SOP basis function. The ideas are tested on a 20-D model Hamiltonian and a realistic CH3CN (12 dimensional) potential. For the 20-D problem, to use a standard direct product iterative approach one would need to store vectors with about 10(20) components and would hence require about 8 × 10(11) GB. With the approach of this paper only 1 GB of memory is necessary. Results for CH3CN agree well with those of a previous calculation on the same potential.

  13. Precision calculation of threshold {pi}{sup -}d scattering, {pi}N scattering lengths, and the GMO sum rule

    Energy Technology Data Exchange (ETDEWEB)

    Baru, V. [Institut fuer Theoretische Physik II, Ruhr-Universitaet Bochum, D-44870 Bochum (Germany); Institut fuer Kernphysik and Juelich Center for Hadron Physics, Forschungszentrum Juelich, D-52425 Juelich (Germany); Institute for Theoretical and Experimental Physics, B. Cheremushinskaya 25, 117218 Moscow (Russian Federation); Hanhart, C. [Institut fuer Kernphysik and Juelich Center for Hadron Physics, Forschungszentrum Juelich, D-52425 Juelich (Germany); Institute for Advanced Simulation, Forschungszentrum Juelich, D-52425 Juelich (Germany); Hoferichter, M., E-mail: hoferichter@hiskp.uni-bonn.de [Helmholtz-Institut fuer Strahlen- und Kernphysik and Bethe Center for Theoretical Physics, Universitaet Bonn, D-53115 Bonn (Germany); Institute of Nuclear and Particle Physics and Department of Physics and Astronomy, Ohio University, Athens, OH 45701 (United States); Kubis, B. [Helmholtz-Institut fuer Strahlen- und Kernphysik and Bethe Center for Theoretical Physics, Universitaet Bonn, D-53115 Bonn (Germany); Nogga, A. [Institut fuer Kernphysik and Juelich Center for Hadron Physics, Forschungszentrum Juelich, D-52425 Juelich (Germany); Institute for Advanced Simulation, Forschungszentrum Juelich, D-52425 Juelich (Germany)

    2011-12-15

    We use chiral perturbation theory (ChPT) to calculate the {pi}{sup -}d scattering length with an accuracy of a few percent, including isospin-violating corrections in both the two- and three-body sectors. In particular, we provide the technical details of a recent letter (Baru et al., 2011) , where we used data on pionic deuterium and pionic hydrogen atoms to extract the isoscalar and isovector pion-nucleon scattering lengths a{sup +} and a{sup -}. We study isospin-breaking contributions to the three-body part of a{sub {pi}}{sup -}{sub d} due to mass differences, isospin violation in the {pi}N scattering lengths, and virtual photons. This last class of effects is ostensibly infrared enhanced due to the smallness of the deuteron binding energy. However, we show that the leading virtual-photon effects that might undergo such enhancement cancel, and hence the standard ChPT counting provides a reliable estimate of isospin violation in a{sub {pi}}{sup -}{sub d} due to virtual photons. Finally, we discuss the validity of the Goldberger-Miyazawa-Oehme sum rule in the presence of isospin violation, and use it to determine the charged-pion-nucleon coupling constant.

  14. Precision calculation of threshold πd scattering, πN scattering lengths, and the GMO sum rule

    Science.gov (United States)

    Baru, V.; Hanhart, C.; Hoferichter, M.; Kubis, B.; Nogga, A.; Phillips, D. R.

    2011-12-01

    We use chiral perturbation theory (ChPT) to calculate the πd scattering length with an accuracy of a few percent, including isospin-violating corrections in both the two- and three-body sectors. In particular, we provide the technical details of a recent letter (Baru et al., 2011) [1], where we used data on pionic deuterium and pionic hydrogen atoms to extract the isoscalar and isovector pion-nucleon scattering lengths a and a. We study isospin-breaking contributions to the three-body part of a due to mass differences, isospin violation in the πN scattering lengths, and virtual photons. This last class of effects is ostensibly infrared enhanced due to the smallness of the deuteron binding energy. However, we show that the leading virtual-photon effects that might undergo such enhancement cancel, and hence the standard ChPT counting provides a reliable estimate of isospin violation in a due to virtual photons. Finally, we discuss the validity of the Goldberger-Miyazawa-Oehme sum rule in the presence of isospin violation, and use it to determine the charged-pion-nucleon coupling constant.

  15. Calculation of fluctuations and photoemission properties in a tetrahedral-cluster model for an intermediate-valence system

    International Nuclear Information System (INIS)

    Reich, A.; Falicov, L.M.

    1986-01-01

    An exact solution of a four-site tetrahedral-crystal model, the smallest face-centered-cubic crystal, is presented in the case of an intermediate-valence system. The model consists of the following: (a) one extended orbital and one localized orbital per atom, (b) an interatomic transfer term between extended orbitals, (c) an interatomic hybridization between the localized and extended orbitals, (d) strong intra-atomic Coulomb repulsion between opposite-spin localized states, and (e) intermediate-strength intra-atomic Coulomb repulsion between the localized and extended states. These competing effects are examined as they manifest themselves in the intermediate-valence, photoemission, inverse-photoemission, and thermodynamic properties

  16. Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations.

    Science.gov (United States)

    Laun, Joachim; Vilela Oliveira, Daniel; Bredow, Thomas

    2018-02-22

    Consistent basis sets of double- and triple-zeta valence with polarization quality for the fifth period have been derived for periodic quantum-chemical solid-state calculations with the crystalline-orbital program CRYSTAL. They are an extension of the pob-TZVP basis sets, and are based on the full-relativistic effective core potentials (ECPs) of the Stuttgart/Cologne group and on the def2-SVP and def2-TZVP valence basis of the Ahlrichs group. We optimized orbital exponents and contraction coefficients to supply robust and stable self-consistent field (SCF) convergence for a wide range of different compounds. The computed crystal structures are compared to those obtained with standard basis sets available from the CRYSTAL basis set database. For the applied hybrid density functional PW1PW, the average deviations of calculated lattice constants from experimental references are smaller with pob-DZVP and pob-TZVP than with standard basis sets. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

  17. QCD Sum-Rule Calculation of the Kinetic Energy and Chromo-Interaction of Heavy Quarks Inside Mesons

    CERN Document Server

    Neubert, M

    1996-01-01

    We present a QCD sum-rule determination of the heavy-quark kinetic energy inside a heavy meson, $-\\lambda_1/2 m_Q$, which is consistent with the field-theory analog of the virial theorem. We obtain $-\\lambda_1\\approx (0.10\\pm 0.05)~\\mbox{GeV}^2$, significantly smaller than a previous sum-rule result, but in good agreement with recent determinations from the analysis of inclusive decays. We also present a new determination of the chromo-magnetic interaction, yielding $\\lambda_2(m_b)=(0.15\\pm 0.03)~\\mbox{GeV}^2$. This implies $m_{B^*}^2-m_B^2=(0.60\\pm 0.12)~\\mbox{GeV}^2$, in good agreement with experiment. As a by-product of our analysis, we derive the QCD sum rules for the three form factors describing the meson matrix element of a velocity-changing current operator containing the gluon field-strength tensor.

  18. Qgui: A high-throughput interface for automated setup and analysis of free energy calculations and empirical valence bond simulations in biological systems.

    Science.gov (United States)

    Isaksen, Geir Villy; Andberg, Tor Arne Heim; Åqvist, Johan; Brandsdal, Bjørn Olav

    2015-07-01

    Structural information and activity data has increased rapidly for many protein targets during the last decades. In this paper, we present a high-throughput interface (Qgui) for automated free energy and empirical valence bond (EVB) calculations that use molecular dynamics (MD) simulations for conformational sampling. Applications to ligand binding using both the linear interaction energy (LIE) method and the free energy perturbation (FEP) technique are given using the estrogen receptor (ERα) as a model system. Examples of free energy profiles obtained using the EVB method for the rate-limiting step of the enzymatic reaction catalyzed by trypsin are also shown. In addition, we present calculation of high-precision Arrhenius plots to obtain the thermodynamic activation enthalpy and entropy with Qgui from running a large number of EVB simulations. Copyright © 2015 Elsevier Inc. All rights reserved.

  19. Valence universal multireference coupled cluster calculations of the properties of indium in its ground and excited states

    International Nuclear Information System (INIS)

    Das, Madhulita; Chaudhuri, Rajat K; Chattopadhyay, Sudip; Sinha Mahapatra, Uttam

    2011-01-01

    In view of its importance in high precision spectroscopy, the valence universal multireference coupled cluster (VU-MRCC) method with four-component relativistic spinors has been applied to compute ionization potential (IP) and excitation energies (EEs) of the indium atom (In I). The effect of electron correlations on the ground and excited state properties is investigated using different levels of CC approximations and basis sets. This study reveals that for a given basis, the linearized VU-MRCC method tends to underestimate the IP, EEs and other one-electron properties such as magnetic hyperfine constant (A) compared to the full blown VU-MRCC method. Our computed results have been compared with available theoretical and experimental data. The IP, EEs, A and oscillator strengths (f) determined at the VU-MRCC level are in excellent agreement with the experimental results. The properties reported here further demonstrate that a basis set with at least h-type of orbitals is ubiquitous to achieve converged results.

  20. Plutonium valence state distributions

    International Nuclear Information System (INIS)

    Silver, G.L.

    1974-01-01

    A calculational method for ascertaining equilibrium valence state distributions of plutonium in acid solutions as a function of the plutonium oxidation number and the solution acidity is illustrated with an example. The method may be more practical for manual use than methods based upon polynomial equations. (T.G.)

  1. Chemical state analysis of heat-treated 6, 13-bis(triisopropylsilylethynyl) pentacene investigated by XPS valence band spectra, XANES spectra and first-principles calculation

    International Nuclear Information System (INIS)

    Muro, Maiko; Natsume, Yutaka; Kikuma, Jun; Setoyama, Hiroyuki

    2014-01-01

    X-ray photoelectron spectroscopy (XPS) valence band spectra reflect the chemical bonding states. To take this advantage, we tried to interpret experimental spectra by the occupied density of states (DOS) based on first principles calculation. In this work, we discussed XPS and X-ray Absorption Near Edge Structure (XANES) spectra of 6, 13-bis(triisopropylsilylethynyl) pentacene (TIPS-Pen), which is well known as an organic semiconductor. We studied chemical structure change of TIPS-Pen caused by heat-treatment at 300degC under nitrogen and under the air. It has been suggested that the structural change of pentacene skeleton by Diels-Alder type reaction occurs in both cases. In addition, the sample heat-treated under the air showed desorption of the isopropyl group and increase of oxygen concentration. (author)

  2. Influence of the gray gases number in the weighted sum of gray gases model on the radiative heat exchange calculation inside pulverized coal-fired furnaces

    Directory of Open Access Journals (Sweden)

    Crnomarković Nenad Đ.

    2016-01-01

    Full Text Available The influence of the number of gray gases in the weighted sum in the gray gases model on the calculation of the radiative heat transfer is discussed in the paper. A computer code which solved the set of equations of the mathematical model describing the reactive two-phase turbulent flow with radiative heat exchange and with thermal equilibrium between phases inside the pulverized coal-fired furnace was used. Gas-phase radiative properties were determined by the simple gray gas model and two combinations of the weighted sum of the gray gases models: one gray gas plus a clear gas and two gray gases plus a clear gas. Investigation was carried out for two values of the total extinction coefficient of the dispersed phase, for the clean furnace walls and furnace walls covered by an ash layer deposit, and for three levels of the approximation accuracy of the weighting coefficients. The influence of the number of gray gases was analyzed through the relative differences of the wall fluxes, wall temperatures, medium temperatures, and heat transfer rate through all furnace walls. The investigation showed that there were conditions of the numerical investigations for which the relative differences of the variables describing the radiative heat exchange decrease with the increase in the number of gray gases. The results of this investigation show that if the weighted sum of the gray gases model is used, the complexity of the computer code and calculation time can be reduced by optimizing the number of gray gases. [Projekat Ministarstva nauke Republike Srbije, br. TR-33018: Increase in energy and ecology efficiency of processes in pulverized coal-fired furnace and optimization of utility steam boiler air preheater by using in-house developed software tools

  3. Instanton contributions to the valence band of the double Sine-Gordon potential

    International Nuclear Information System (INIS)

    Ricotta, R.M.; Escobar, C.O.

    1982-01-01

    The energy dispersion relation for the valence band of the double sine-Gordon potential is calculated, approximating the tunneling amplitude by a sum of contributions of multi-instantons and anti-instatons trajectories. The interesting feature of this potential is that they have to deal with two types of instantons, as there are two different potential barriers within one period of the potential. The results with the standard WKB approximation are compared. (Author) [pt

  4. On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

    International Nuclear Information System (INIS)

    Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.

    2015-01-01

    It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH 4 , NH 3 , H 2 O, SiH 4 , PH 3 , SH 2 , C 2 H 2 , C 2 H 4 , and C 2 H 6 . The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states

  5. On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

    Energy Technology Data Exchange (ETDEWEB)

    Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar [Department of Physics, University of Northeastern - CONICET, Av. Libertad 5500, Corrientes W3404AAS (Argentina); Sauer, Stephan P. A., E-mail: sauer@kiku.dk [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)

    2015-12-28

    It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH{sub 4}, NH{sub 3}, H{sub 2}O, SiH{sub 4}, PH{sub 3}, SH{sub 2}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.

  6. Light Cone Sum Rules for gamma*N ->Delta Transition Form Factors

    Energy Technology Data Exchange (ETDEWEB)

    V.M. Braun; A. Lenz; G. Peters; A. Radyushkin

    2006-02-01

    A theoretical framework is suggested for the calculation of {gamma}* N {yields} {Delta} transition form factors using the light-cone sum rule approach. Leading-order sum rules are derived and compared with the existing experimental data. We find that the transition form factors in a several GeV region are dominated by the ''soft'' contributions that can be thought of as overlap integrals of the valence components of the hadron wave functions. The ''minus'' components of the quark fields contribute significantly to the result, which can be reinterpreted as large contributions of the quark orbital angular momentum.

  7. Summing skyrmions

    International Nuclear Information System (INIS)

    Jackson, A.D.; Weiss, C.; Wirzba, A.

    1990-01-01

    The Skyrme model has the same high density behavior as a free quark gas. However, the inclusion of higher-order terms spoils this agreement. We consider the all-order sum of a class of chiral invariant Lagrangians of even order in L μ suggested by Marleau. We prove Marleau's conjecture that these terms are of second order in the derivatives of the chiral angle for the hedgehog case and show the terms are unique under the additional condition that, for each order, the identity map on the 3-sphere S 3 (L) is a solution. The general form of the summation can be restricted by physical constraints leading to stable results. Under the assumption that the Lagrangian scales like the non-linear sigma model at low densities and like the free quark gas at high densities, we prove that a chiral phase transition must occur. (orig.)

  8. Levels of valence

    Directory of Open Access Journals (Sweden)

    Vera eShuman

    2013-05-01

    Full Text Available The distinction between the positive and the negative is fundamental in our emotional life. In appraisal theories, in particular in the component process model of emotion (Scherer, 1984, 2010, qualitatively different types of valence are proposed based on appraisals of (unpleasantness, goal obstructiveness/conduciveness, low or high power, self- (incongruence, and moral badness/goodness. This multifaceted conceptualization of valence is highly compatible with the frequent observation of mixed feelings in real life. However, it seems to contradict the one-dimensional conceptualization of valence often encountered in psychological theories, and the notion of valence as a common currency used to explain choice behavior. Here, we propose a framework to integrate the seemingly disparate conceptualizations of multifaceted valence and one-dimensional valence by suggesting that valence should be conceived at different levels, micro and macro. Micro-valences correspond to qualitatively different types of evaluations, potentially resulting in mixed feelings, whereas one-dimensional macro-valence corresponds to an integrative common currency to compare alternatives for choices. We propose that conceptualizing levels of valence may focus research attention on the mechanisms that relate valence at one level (micro to valence at another level (macro, leading to new hypotheses and addressing various concerns that have been raised about the valence concept, such as the valence-emotion relation.

  9. Levels of Valence

    Science.gov (United States)

    Shuman, Vera; Sander, David; Scherer, Klaus R.

    2013-01-01

    The distinction between the positive and the negative is fundamental in our emotional life. In appraisal theories, in particular in the component process model of emotion (Scherer, 1984, 2010), qualitatively different types of valence are proposed based on appraisals of (un)pleasantness, goal obstructiveness/conduciveness, low or high power, self-(in)congruence, and moral badness/goodness. This multifaceted conceptualization of valence is highly compatible with the frequent observation of mixed feelings in real life. However, it seems to contradict the one-dimensional conceptualization of valence often encountered in psychological theories, and the notion of valence as a common currency used to explain choice behavior. Here, we propose a framework to integrate the seemingly disparate conceptualizations of multifaceted valence and one-dimensional valence by suggesting that valence should be conceived at different levels, micro and macro. Micro-valences correspond to qualitatively different types of evaluations, potentially resulting in mixed feelings, whereas one-dimensional macro-valence corresponds to an integrative “common currency” to compare alternatives for choices. We propose that conceptualizing levels of valence may focus research attention on the mechanisms that relate valence at one level (micro) to valence at another level (macro), leading to new hypotheses, and addressing various concerns that have been raised about the valence concept, such as the valence-emotion relation. PMID:23717292

  10. Ferromagnetic dinuclear mixed-valence Mn(II)/Mn(III) complexes: building blocks for the higher nuclearity complexes. structure, magnetic properties, and density functional theory calculations.

    Science.gov (United States)

    Hänninen, Mikko M; Välivaara, Juha; Mota, Antonio J; Colacio, Enrique; Lloret, Francesc; Sillanpää, Reijo

    2013-02-18

    A series of six mixed-valence Mn(II)/Mn(III) dinuclear complexes were synthesized and characterized by X-ray diffraction. The reactivity of the complexes was surveyed, and structures of three additional trinuclear mixed-valence Mn(III)/Mn(II)/Mn(III) species were resolved. The magnetic properties of the complexes were studied in detail both experimentally and theoretically. All dinuclear complexes show ferromagnetic intramolecular interactions, which were justified on the basis of the electronic structures of the Mn(II) and Mn(III) ions. The large Mn(II)-O-Mn(III) bond angle and small distortion of the Mn(II) cation from the ideal square pyramidal geometry were shown to enhance the ferromagnetic interactions since these geometrical conditions seem to favor the orthogonal arrangement of the magnetic orbitals.

  11. Valencies of the lanthanides

    OpenAIRE

    Johnson, David A.; Nelson, Peter G.

    2018-01-01

    The valencies of the lanthanides vary more than was once thought. In addition to valencies associated with a half-full shell, there are valencies associated with a quarter- and three-quarter-full shell. This can be explained on the basis of Slater’s theory of many-electron atoms. The same theory explains the variation in complexing constants in the trivalent state (the “tetrad effect”). Valency in metallic and organometallic compounds is also discussed.

  12. Localized description of valence fluctuations

    International Nuclear Information System (INIS)

    Alascio, B.; Allub, R.; Aligia, A.

    1979-07-01

    The authors set up a model for intermediate valence equivalent to the ''atomic'' limit of the Anderson Hamiltonian. Detailed analysis of this model shows that most of the essential characteristics of valence fluctuators are already present in this crudely simplified Hamiltonian. The spin-spin and the 4f charge-charge correlation functions are studied and it is shown that it is possible to define a spin fluctuation frequency ωsub(s.f.) and a charge fluctuation frequency ωsub(ch.f.).ωsub(s.f.) and ωsub(ch.f.) can differ considerably for some values of the parameters of the model. The magnetic susceptibility and the specific heat are calculated as functions of temperature and it is shown how the results simulate the behaviour found in valence fluctuators. (author)

  13. Intermediate valence spectroscopy

    International Nuclear Information System (INIS)

    Gunnarsson, O.; Schoenhammer, K.

    1987-01-01

    Spectroscopic properties of intermediate valence compounds are studied using the Anderson model. Due to the large orbital and spin degeneracy N/sub f/ of the 4f-level, 1/N/sub f/ can be treated as a small parameter. This approach provides exact T = 0 results for the Anderson impurity model in the limit N/sub f/ → ∞, and by adding 1/N/sub f/ corrections some properties can be calculated accurately even for N/sub f/ = 1 or 2. In particular valence photoemission and resonance photoemission spectroscopies are studied. A comparison of theoretical and experimental spectra provides an estimate of the parameters in the model. Core level photoemission spectra provide estimates of the coupling between the f-level and the conduction states and of the f-level occupancy. With these parameters the model gives a fair description of other electron spectroscopies. For typical parameters the model predicts two structures in the f-spectrum, namely one structure at the f-level and one at the Fermi energy. The resonance photoemission calculation gives a photon energy dependence for these two peaks in fair agreement with experiment. The peak at the Fermi energy is partly due to a narrow Kondo resonance, resulting from many-body effects and the presence of a continuous, partly filled conduction band. This resonance is related to a large density of low-lying excitations, which explains the large susceptibility and specific heat observed for these systems at low temperatures. 38 references, 11 figures, 2 tables

  14. Momentum sum rules for fragmentation functions

    International Nuclear Information System (INIS)

    Meissner, S.; Metz, A.; Pitonyak, D.

    2010-01-01

    Momentum sum rules for fragmentation functions are considered. In particular, we give a general proof of the Schaefer-Teryaev sum rule for the transverse momentum dependent Collins function. We also argue that corresponding sum rules for related fragmentation functions do not exist. Our model-independent analysis is supplemented by calculations in a simple field-theoretical model.

  15. THE VALENCE OF CORPUSCULAR PROTEINS.

    Science.gov (United States)

    Gorin, M H; Mover, L S

    1942-07-20

    BY THE USE OF TWO EXTREME MODELS: a hydrated sphere and an unhydrated rod the valence (net charge) of corpuscular proteins can be successfully calculated from electric mobility data by the Debye-Hückel theory (modified to include the effect of the ions in the ion atmosphere) in conjunction with the electrophoretic theory of Henry. As pointed out by Abramson, this permits a comparison with values for the valence from titration data. Electrometric titration measurements of serum albumin B (Kekwick) have been determined at several ionic strengths. These results, together with the available data in the literature for serum albumin B, egg albumin, and beta-lactoglobulin have been used to compare values for the valence calculated from measurements of titration, electrophoresis, and membrane potentials. The results indicate that the usual interpretation of titration curves is open to serious question. By extrapolation of the titration data to zero ionic strength and protein concentration, there results an "intrinsic" net charge curve describing the binding of H(+) (OH(-)) ion alone. This curve agrees closely, in each case, with values of the valence calculated from mobility data (which in turn are in close accord with those estimated from membrane potential measurements). The experimental titration curves in the presence of appreciable quantities of ions and protein deviate widely from the ideal curve. It is suggested that, under these conditions, binding of undissociated acid (base) leads to erroneous values for the net charge. This binding would not affect the electrophoretic mobility. Values of the net charge obtained by the two extreme models from electrophoretic data are in agreement within 15 to 20 per cent. The agreement between the cylindrical model and the titration data is somewhat better in each case than with the sphere; i.e., this comparison enables a choice to be made between asymmetry and hydration in the interpretation of results from sedimentation and

  16. Pressure induced valence transitions in the Anderson lattice model

    International Nuclear Information System (INIS)

    Bernhard, B.H.; Coqblin, B.

    2009-01-01

    We apply the equation of motion method to the Anderson lattice model, which describes the physical properties of heavy fermion compounds. In particular, we focus here on the variation of the number of f electrons with pressure, associated to the crossover from the Kondo regime to the intermediate valence regime. We treat here the non-magnetic case and introduce an improved approximation, which consists of an alloy analogy based decoupling for the Anderson lattice model. It is implemented by partial incorporation of the spatial correlations contained in higher-order Green's functions involved in the problem that have been formerly neglected. As it has been verified in the framework of the Hubbard model, the alloy analogy avoids the breakdown of sum rules and is more appropriate to explore the asymmetric case of the periodic Anderson Hamiltonian. The densities of states for a simple cubic lattice are calculated for various values of the model parameters V, t, E f , and U.

  17. Lattice and Valence Electronic Structures of Crystalline Octahedral Molybdenum Halide Clusters-Based Compounds, Cs2[Mo6X14] (X = Cl, Br, I), Studied by Density Functional Theory Calculations.

    Science.gov (United States)

    Saito, Norio; Cordier, Stéphane; Lemoine, Pierric; Ohsawa, Takeo; Wada, Yoshiki; Grasset, Fabien; Cross, Jeffrey S; Ohashi, Naoki

    2017-06-05

    The electronic and crystal structures of Cs 2 [Mo 6 X 14 ] (X = Cl, Br, I) cluster-based compounds were investigated by density functional theory (DFT) simulations and experimental methods such as powder X-ray diffraction, ultraviolet-visible spectroscopy, and X-ray photoemission spectroscopy (XPS). The experimentally determined lattice parameters were in good agreement with theoretically optimized ones, indicating the usefulness of DFT calculations for the structural investigation of these clusters. The calculated band gaps of these compounds reproduced those experimentally determined by UV-vis reflectance within an error of a few tenths of an eV. Core-level XPS and effective charge analyses indicated bonding states of the halogens changed according to their sites. The XPS valence spectra were fairly well reproduced by simulations based on the projected electron density of states weighted with cross sections of Al K α , suggesting that DFT calculations can predict the electronic properties of metal-cluster-based crystals with good accuracy.

  18. Valence ionized states of iron pentacarbonyl and eta5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy.

    Science.gov (United States)

    Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi; Kishimoto, Naoki; Ohno, Koichi

    2010-02-28

    Valence ionized states of iron pentacarbonyl Fe(CO)(5) and eta(5)-cyclopentadienyl cobalt dicarbonyl Co(eta(5)-C(5)H(5))(CO)(2) have been studied by ultraviolet photoelectron spectroscopy, two-dimensional Penning ionization electron spectroscopy (2D-PIES), and symmetry-adapted cluster-configuration interaction calculations. Theory provided reliable assignments for the complex ionization spectra of these molecules, which have metal-carbonyl bonds. Theoretical ionization energies agreed well with experimental observations and the calculated wave functions could explain the relative intensities of PIES spectra. The collision-energy dependence of partial ionization cross sections (CEDPICS) was obtained by 2D-PIES. To interpret these CEDPICS, the interaction potentials between the molecules and a Li atom were examined in several coordinates by calculations. The relation between the slope of the CEDPICS and the electronic structure of the ionized states, such as molecular symmetry and the spatial distribution of ionizing orbitals, was analyzed. In Fe(CO)(5), an attractive interaction was obtained for the equatorial CO, while the interaction for the axial CO direction was repulsive. For Co(eta(5)-C(5)H(5))(CO)(2), the interaction potential in the direction of both Co-C-O and Co-Cp ring was attractive. These anisotropic interactions and ionizing orbital distributions consistently explain the relative slopes of the CEDPICS.

  19. Quantum Mechanical Calculations of Vibrational Sum-Frequency-Generation (SFG) Spectra of Cellulose: Dependence of the CH and OH Peak Intensity on the Polarity of Cellulose Chains within the SFG Coherence Domain.

    Science.gov (United States)

    Lee, Christopher M; Chen, Xing; Weiss, Philip A; Jensen, Lasse; Kim, Seong H

    2017-01-05

    Vibrational sum-frequency-generation (SFG) spectroscopy is capable of selectively detecting crystalline biopolymers interspersed in amorphous polymer matrices. However, the spectral interpretation is difficult due to the lack of knowledge on how spatial arrangements of crystalline segments influence SFG spectra features. Here we report time-dependent density functional theory (TD-DFT) calculations of cellulose crystallites in intimate contact with two different polarities: parallel versus antiparallel. TD-DFT calculations reveal that the CH/OH intensity ratio is very sensitive to the polarity of the crystallite packing. Theoretical calculations of hyperpolarizability tensors (β abc ) clearly show the dependence of SFG intensities on the polarity of crystallite packing within the SFG coherence length, which provides the basis for interpretation of the empirically observed SFG features of native cellulose in biological systems.

  20. Composite Finite Sums

    KAUST Repository

    Alabdulmohsin, Ibrahim M.

    2018-01-01

    In this chapter, we extend the previous results of Chap. 2 to the more general case of composite finite sums. We describe what composite finite sums are and how their analysis can be reduced to the analysis of simple finite sums using the chain rule. We apply these techniques, next, on numerical integration and on some identities of Ramanujan.

  1. Composite Finite Sums

    KAUST Repository

    Alabdulmohsin, Ibrahim M.

    2018-03-07

    In this chapter, we extend the previous results of Chap. 2 to the more general case of composite finite sums. We describe what composite finite sums are and how their analysis can be reduced to the analysis of simple finite sums using the chain rule. We apply these techniques, next, on numerical integration and on some identities of Ramanujan.

  2. On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

    DEFF Research Database (Denmark)

    Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.

    2015-01-01

    of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4 and C2H6. The excited (pseudo)states were obtained from TD-DFT calculations with the B3LYP exchange...

  3. Nuclear structure calculations with a sum of Sussex interaction and 3-body delta force: binding energies of closed-shell nuclei

    International Nuclear Information System (INIS)

    Singh, B.

    1978-01-01

    The Sussex matrix elements lack saturation property because of the missing short-range strong repulsion. It is demonstrated that the 3-body repulsive delta force may be used to simulate the effect of the short-range repulsion. When the delta force is added to the Sussex interaction the results are almost identical with those obtained earlier by first calculating a G-matrix from the hard core and then adding this to the old Sussex matrix elements. (author)

  4. Valence photoelectron spectrum of KBr: Effects of electron correlation

    International Nuclear Information System (INIS)

    Calo, A.; Huttula, M.; Patanen, M.; Aksela, H.; Aksela, S.

    2008-01-01

    The valence photoelectron spectrum has been measured for molecular KBr. Experimental energies of the main and satellite structures have been compared with the results of ab initio calculations based on molecular orbital theory including configuration and multiconfiguration interaction approaches. Comparison between the experimental KBr spectrum and previously reported Kr valence photoelectron spectrum has also been performed in order to find out if electron correlation is of the same importance in the valence ionized state of KBr as in the corresponding state of Kr

  5. QCD Sum Rules, a Modern Perspective

    CERN Document Server

    Colangelo, Pietro; Colangelo, Pietro; Khodjamirian, Alexander

    2001-01-01

    An introduction to the method of QCD sum rules is given for those who want to learn how to use this method. Furthermore, we discuss various applications of sum rules, from the determination of quark masses to the calculation of hadronic form factors and structure functions. Finally, we explain the idea of the light-cone sum rules and outline the recent development of this approach.

  6. Valency and molecular structure

    CERN Document Server

    Cartmell, E

    1977-01-01

    Valency and Molecular Structure, Fourth Edition provides a comprehensive historical background and experimental foundations of theories and methods relating to valency and molecular structures. In this edition, the chapter on Bohr theory has been removed while some sections, such as structures of crystalline solids, have been expanded. Details of structures have also been revised and extended using the best available values for bond lengths and bond angles. Recent developments are mostly noted in the chapter on complex compounds, while a new chapter has been added to serve as an introduction t

  7. Sum rules in the response function method

    International Nuclear Information System (INIS)

    Takayanagi, Kazuo

    1990-01-01

    Sum rules in the response function method are studied in detail. A sum rule can be obtained theoretically by integrating the imaginary part of the response function over the excitation energy with a corresponding energy weight. Generally, the response function is calculated perturbatively in terms of the residual interaction, and the expansion can be described by diagrammatic methods. In this paper, we present a classification of the diagrams so as to clarify which diagram has what contribution to which sum rule. This will allow us to get insight into the contributions to the sum rules of all the processes expressed by Goldstone diagrams. (orig.)

  8. Simple Finite Sums

    KAUST Repository

    Alabdulmohsin, Ibrahim M.

    2018-03-07

    We will begin our treatment of summability calculus by analyzing what will be referred to, throughout this book, as simple finite sums. Even though the results of this chapter are particular cases of the more general results presented in later chapters, they are important to start with for a few reasons. First, this chapter serves as an excellent introduction to what summability calculus can markedly accomplish. Second, simple finite sums are encountered more often and, hence, they deserve special treatment. Third, the results presented in this chapter for simple finite sums will, themselves, be used as building blocks for deriving the most general results in subsequent chapters. Among others, we establish that fractional finite sums are well-defined mathematical objects and show how various identities related to the Euler constant as well as the Riemann zeta function can actually be derived in an elementary manner using fractional finite sums.

  9. Simple Finite Sums

    KAUST Repository

    Alabdulmohsin, Ibrahim M.

    2018-01-01

    We will begin our treatment of summability calculus by analyzing what will be referred to, throughout this book, as simple finite sums. Even though the results of this chapter are particular cases of the more general results presented in later chapters, they are important to start with for a few reasons. First, this chapter serves as an excellent introduction to what summability calculus can markedly accomplish. Second, simple finite sums are encountered more often and, hence, they deserve special treatment. Third, the results presented in this chapter for simple finite sums will, themselves, be used as building blocks for deriving the most general results in subsequent chapters. Among others, we establish that fractional finite sums are well-defined mathematical objects and show how various identities related to the Euler constant as well as the Riemann zeta function can actually be derived in an elementary manner using fractional finite sums.

  10. Electronuclear sum rules

    International Nuclear Information System (INIS)

    Arenhoevel, H.; Drechsel, D.; Weber, H.J.

    1978-01-01

    Generalized sum rules are derived by integrating the electromagnetic structure functions along lines of constant ratio of momentum and energy transfer. For non-relativistic systems these sum rules are related to the conventional photonuclear sum rules by a scaling transformation. The generalized sum rules are connected with the absorptive part of the forward scattering amplitude of virtual photons. The analytic structure of the scattering amplitudes and the possible existence of dispersion relations have been investigated in schematic relativistic and non-relativistic models. While for the non-relativistic case analyticity does not hold, the relativistic scattering amplitude is analytical for time-like (but not for space-like) photons and relations similar to the Gell-Mann-Goldberger-Thirring sum rule exist. (Auth.)

  11. Valence electronic properties of porphyrin derivatives.

    Science.gov (United States)

    Stenuit, G; Castellarin-Cudia, C; Plekan, O; Feyer, V; Prince, K C; Goldoni, A; Umari, P

    2010-09-28

    We present a combined experimental and theoretical investigation of the valence electronic structure of porphyrin-derived molecules. The valence photoemission spectra of the free-base tetraphenylporphyrin and of the octaethylporphyrin molecule were measured using synchrotron radiation and compared with theoretical spectra calculated using the GW method and the density-functional method within the generalized gradient approximation. Only the GW results could reproduce the experimental data. We found that the contribution to the orbital energies due to electronic correlations has the same linear behavior in both molecules, with larger deviations in the vicinity of the HOMO level. This shows the importance of adequate treatment of electronic correlations in these organic systems.

  12. Valence configurations in 214Rn

    International Nuclear Information System (INIS)

    Dracoulis, G.D.; Byrne, A.P.; Stuchbery, A.E.; Bark, R.A.; Poletti, A.R.

    1987-01-01

    Excited states of 214 Rn, up to spins of ≅ 24 ℎ have been studied using γ-ray and electron spectroscopy following the 208 Pb( 9 Be,3n) 214 Rn reaction. The level scheme (which differs substantially from earlier work) is compared with the results of a semi-empirical shell model calculation. The availability of high-spin orbitals for the four valence protons and two valence neutrons, and the effect of the attractive proton-neutron interaction, leads to the prediction of high-spin states at an unusually low excitation energy. Experimentally, the high level density leads to difficulties in the level scheme assignments at high spin. Nevertheless, configuration assignments, supported by transition strengths deduced from the measured lifetimes (in the nanosecond region) are suggested for the main yrast states. The decay properties also suggest that configuration mixing is important. The possibility of a gradual transition to octupole deformation, implied by the decay properties of the 11 - and 10 + yrast states is also discussed. (orig.)

  13. Sums and Gaussian vectors

    CERN Document Server

    Yurinsky, Vadim Vladimirovich

    1995-01-01

    Surveys the methods currently applied to study sums of infinite-dimensional independent random vectors in situations where their distributions resemble Gaussian laws. Covers probabilities of large deviations, Chebyshev-type inequalities for seminorms of sums, a method of constructing Edgeworth-type expansions, estimates of characteristic functions for random vectors obtained by smooth mappings of infinite-dimensional sums to Euclidean spaces. A self-contained exposition of the modern research apparatus around CLT, the book is accessible to new graduate students, and can be a useful reference for researchers and teachers of the subject.

  14. Sum rules and moments for lepton-pair production. [Cross sections, Drell--Yan formula

    Energy Technology Data Exchange (ETDEWEB)

    Hwa, R.C.

    1978-01-01

    Sum rules on lepton-pair production cross sections are derived on the bases of the Drell--Yan formula and the known sum rules in leptoproduction. Also exact relations are obtained between the average transverse momenta squared of the valence quarks and moments of the dilepton cross sections. 12 references.

  15. Micro-Valences: Affective valence in neutral everyday objects

    Directory of Open Access Journals (Sweden)

    Sophie eLebrecht

    2012-04-01

    Full Text Available Affective valence influences both our cognition and our perception of the world. Indeed, the speed and quality with which we recognize objects in a visual scene can vary dramatically depending on its affective content. However, affective processing of visual objects has been typically studied using only stimuli with strong affective valences (e.g., guns or roses. Here we explore whether affective valence must be strong or obvious to exert an effect on our perception. We conclude that the majority of objects carry some affective valence (micro-valences and, thus, nominally neutral objects are not really neutral. Functionally, the perception of valence in everyday objects facilitates perceptually-driven choice behavior, decision-making, and affective responses.

  16. Micro-Valences: Affective valence in neutral everyday objects

    OpenAIRE

    Sophie eLebrecht; Moshe eBar; Lisa F Barrett; Michael J Tarr

    2012-01-01

    Affective valence influences both our cognition and our perception of the world. Indeed, the speed and quality with which we recognize objects in a visual scene can vary dramatically depending on its affective content. However, affective processing of visual objects has been typically studied using only stimuli with strong affective valences (e.g., guns or roses). Here we explore whether affective valence must be strong or obvious to exert an effect on our perception. We conclude that the maj...

  17. Selecting Sums in Arrays

    DEFF Research Database (Denmark)

    Brodal, Gerth Stølting; Jørgensen, Allan Grønlund

    2008-01-01

    In an array of n numbers each of the \\binomn2+nUnknown control sequence '\\binom' contiguous subarrays define a sum. In this paper we focus on algorithms for selecting and reporting maximal sums from an array of numbers. First, we consider the problem of reporting k subarrays inducing the k largest...... sums among all subarrays of length at least l and at most u. For this problem we design an optimal O(n + k) time algorithm. Secondly, we consider the problem of selecting a subarray storing the k’th largest sum. For this problem we prove a time bound of Θ(n · max {1,log(k/n)}) by describing...... an algorithm with this running time and by proving a matching lower bound. Finally, we combine the ideas and obtain an O(n· max {1,log(k/n)}) time algorithm that selects a subarray storing the k’th largest sum among all subarrays of length at least l and at most u....

  18. Multiparty symmetric sum types

    DEFF Research Database (Denmark)

    Nielsen, Lasse; Yoshida, Nobuko; Honda, Kohei

    2010-01-01

    This paper introduces a new theory of multiparty session types based on symmetric sum types, by which we can type non-deterministic orchestration choice behaviours. While the original branching type in session types can represent a choice made by a single participant and accepted by others...... determining how the session proceeds, the symmetric sum type represents a choice made by agreement among all the participants of a session. Such behaviour can be found in many practical systems, including collaborative workflow in healthcare systems for clinical practice guidelines (CPGs). Processes...... with the symmetric sums can be embedded into the original branching types using conductor processes. We show that this type-driven embedding preserves typability, satisfies semantic soundness and completeness, and meets the encodability criteria adapted to the typed setting. The theory leads to an efficient...

  19. Cosmic Sum Rules

    DEFF Research Database (Denmark)

    T. Frandsen, Mads; Masina, Isabella; Sannino, Francesco

    2011-01-01

    We introduce new sum rules allowing to determine universal properties of the unknown component of the cosmic rays and show how it can be used to predict the positron fraction at energies not yet explored by current experiments and to constrain specific models.......We introduce new sum rules allowing to determine universal properties of the unknown component of the cosmic rays and show how it can be used to predict the positron fraction at energies not yet explored by current experiments and to constrain specific models....

  20. Bond-Valence Constraints on Liquid Water Structure

    International Nuclear Information System (INIS)

    Bickmore, Barry R.; Rosso, Kevin M.; Brown, I. David; Kerisit, Sebastien N.

    2009-01-01

    The recent controversy about the structure of liquid water pits a new model involving water molecules in relatively stable rings-and-chains structures against the standard model that posits water molecules in distorted tetrahedral coordination. Molecular dynamics (MD) simulations 'both classical and ab initio' almost uniformly support the standard model, but since none of them can yet reproduce all the anomalous properties of water, they leave room for doubt. We argue that it is possible to evaluate these simulations by testing them against their adherence to the bond-valence model, a well known, and quantitatively accurate, empirical summary of the behavior of atoms in the bonded networks of inorganic solids. Here we use the results of ab initio molecular dynamics simulations of ice, water, and several solvated aqueous species to show that the valence sum rule (the first axiom of the bond-valence model,) is followed in both solid and liquid bond networks. We then test MD simulations of water, employing several popular potential models, against this criterion and the experimental O-O radial distribution function. It appears that most of those tested cannot satisfy both criteria well, except TIP4P and TIP5P. If the valence sum rule really can be applied to simulated liquid structures, then it follows that the bonding behaviors of atoms in liquids are in some ways identical to those in solids. We support this interpretation by showing that the simulations produce O-H-O geometries completely consistent with the range of geometries available in solids, and the distributions of instantaneous valence sums reaching the atoms in both the ice and liquid water simulations are essentially identical. Taken together, this is powerful evidence in favor of the standard distorted tetrahedral model of liquid water structure

  1. Electronuclear sum rules for the lightest nuclei

    International Nuclear Information System (INIS)

    Efros, V.D.

    1992-01-01

    It is shown that the model-independent longitudinal electronuclear sum rules for nuclei with A = 3 and A = 4 have an accuracy on the order of a percent in the traditional single-nucleon approximation with free nucleons for the nuclear charge-density operator. This makes it possible to test this approximation by using these sum rules. The longitudinal sum rules for A = 3 and A = 4 are calculated using the wave functions of these nuclei corresponding to a large set of realistic NN interactions. The values of the model-independent sum rules lie in the range of values calculated by this method. Model-independent expressions are obtained for the transverse sum rules for nuclei with A = 3 and A = 4. These sum rules are calculated using a large set of realistic wave functions of these nuclei. The contribution of the convection current and the changes in the results for different versions of realistic NN forces are given. 29 refs., 4 tabs

  2. Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects.

    Science.gov (United States)

    Rocklin, Gabriel J; Mobley, David L; Dill, Ken A; Hünenberger, Philippe H

    2013-11-14

    The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol(-1)) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB

  3. Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

    Energy Technology Data Exchange (ETDEWEB)

    Rocklin, Gabriel J. [Department of Pharmaceutical Chemistry, University of California San Francisco, 1700 4th St., San Francisco, California 94143-2550, USA and Biophysics Graduate Program, University of California San Francisco, 1700 4th St., San Francisco, California 94143-2550 (United States); Mobley, David L. [Departments of Pharmaceutical Sciences and Chemistry, University of California Irvine, 147 Bison Modular, Building 515, Irvine, California 92697-0001, USA and Department of Chemistry, University of New Orleans, 2000 Lakeshore Drive, New Orleans, Louisiana 70148 (United States); Dill, Ken A. [Laufer Center for Physical and Quantitative Biology, 5252 Stony Brook University, Stony Brook, New York 11794-0001 (United States); Hünenberger, Philippe H., E-mail: phil@igc.phys.chem.ethz.ch [Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zürich (Switzerland)

    2013-11-14

    The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges −5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol{sup −1}) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non

  4. Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

    Science.gov (United States)

    Rocklin, Gabriel J.; Mobley, David L.; Dill, Ken A.; Hünenberger, Philippe H.

    2013-11-01

    The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol-1) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB

  5. Intersite interactions and susceptibility in mixed valence systems

    International Nuclear Information System (INIS)

    Xiaoqian Wang; Gao Lin; Bingjian Ni; Fusui Liu.

    1985-10-01

    This paper considers the effect of intersite processes on the susceptibility in mixed valence system. The method of thermodynamical perturbation used in this paper can also be generalized to study other properties of mixed valence system. The general formula of partition function of two-site interactions for the mixed valence system is given. The numerical calculations show that the intersite interaction is large enough to explain the minimum of susceptibility discovered in experiments. The different types of our theoretical curves predict that the susceptibility should exhibit a rich variety of behaviour at low temperature for various materials. (author)

  6. Valence bond model potential energy surface for H4

    International Nuclear Information System (INIS)

    Silver, D.M.; Brown, N.J.

    1980-01-01

    Potential energy surfaces for the H 4 system are derived using the valence bond procedure. An ab initio evaluation of the valence bond energy expression is described and some of its numerical properties are given. Next, four semiempirical evaluations of the valence bond energy are defined and parametrized to yield reasonable agreement with various ab initio calculations of H 4 energies. Characteristics of these four H 4 surfaces are described by means of tabulated energy minima and equipotential contour maps for selected geometrical arrangements of the four nuclei

  7. sumé

    African Journals Online (AJOL)

    Tracie1

    sumé. L'activité traduisant est un processus très compliqué qui exige la connaissance extralinguistique chez le traducteur. Ce travail est basé sur la traduction littéraire. La traduction littéraire consistedes textes littéraires que comprennent la poésie, le théâtre, et la prose. La traduction littéraire a quelques problèmes ...

  8. Oscillating Finite Sums

    KAUST Repository

    Alabdulmohsin, Ibrahim M.

    2018-03-07

    In this chapter, we use the theory of summability of divergent series, presented earlier in Chap. 4, to derive the analogs of the Euler-Maclaurin summation formula for oscillating sums. These formulas will, in turn, be used to perform many remarkable deeds with ease. For instance, they can be used to derive analytic expressions for summable divergent series, obtain asymptotic expressions of oscillating series, and even accelerate the convergence of series by several orders of magnitude. Moreover, we will prove the notable fact that, as far as the foundational rules of summability calculus are concerned, summable divergent series behave exactly as if they were convergent.

  9. Oscillating Finite Sums

    KAUST Repository

    Alabdulmohsin, Ibrahim M.

    2018-01-01

    In this chapter, we use the theory of summability of divergent series, presented earlier in Chap. 4, to derive the analogs of the Euler-Maclaurin summation formula for oscillating sums. These formulas will, in turn, be used to perform many remarkable deeds with ease. For instance, they can be used to derive analytic expressions for summable divergent series, obtain asymptotic expressions of oscillating series, and even accelerate the convergence of series by several orders of magnitude. Moreover, we will prove the notable fact that, as far as the foundational rules of summability calculus are concerned, summable divergent series behave exactly as if they were convergent.

  10. The Subset Sum game.

    Science.gov (United States)

    Darmann, Andreas; Nicosia, Gaia; Pferschy, Ulrich; Schauer, Joachim

    2014-03-16

    In this work we address a game theoretic variant of the Subset Sum problem, in which two decision makers (agents/players) compete for the usage of a common resource represented by a knapsack capacity. Each agent owns a set of integer weighted items and wants to maximize the total weight of its own items included in the knapsack. The solution is built as follows: Each agent, in turn, selects one of its items (not previously selected) and includes it in the knapsack if there is enough capacity. The process ends when the remaining capacity is too small for including any item left. We look at the problem from a single agent point of view and show that finding an optimal sequence of items to select is an [Formula: see text]-hard problem. Therefore we propose two natural heuristic strategies and analyze their worst-case performance when (1) the opponent is able to play optimally and (2) the opponent adopts a greedy strategy. From a centralized perspective we observe that some known results on the approximation of the classical Subset Sum can be effectively adapted to the multi-agent version of the problem.

  11. Transition sum rules in the shell model

    Science.gov (United States)

    Lu, Yi; Johnson, Calvin W.

    2018-03-01

    An important characterization of electromagnetic and weak transitions in atomic nuclei are sum rules. We focus on the non-energy-weighted sum rule (NEWSR), or total strength, and the energy-weighted sum rule (EWSR); the ratio of the EWSR to the NEWSR is the centroid or average energy of transition strengths from an nuclear initial state to all allowed final states. These sum rules can be expressed as expectation values of operators, which in the case of the EWSR is a double commutator. While most prior applications of the double commutator have been to special cases, we derive general formulas for matrix elements of both operators in a shell model framework (occupation space), given the input matrix elements for the nuclear Hamiltonian and for the transition operator. With these new formulas, we easily evaluate centroids of transition strength functions, with no need to calculate daughter states. We apply this simple tool to a number of nuclides and demonstrate the sum rules follow smooth secular behavior as a function of initial energy, as well as compare the electric dipole (E 1 ) sum rule against the famous Thomas-Reiche-Kuhn version. We also find surprising systematic behaviors for ground-state electric quadrupole (E 2 ) centroids in the s d shell.

  12. Counting Triangles to Sum Squares

    Science.gov (United States)

    DeMaio, Joe

    2012-01-01

    Counting complete subgraphs of three vertices in complete graphs, yields combinatorial arguments for identities for sums of squares of integers, odd integers, even integers and sums of the triangular numbers.

  13. Valence fluctuations between two magnetic configurations

    International Nuclear Information System (INIS)

    Mazzaferro, J.O.

    1982-01-01

    The subject of this work is the study of a microscopic model which describes TmSe through its most important feature, i.e.: the valence fluctuations between two magnetic configurations. Chapter I is a general review of the most important physical properties of rare-earth systems with intermediate valence (I.V.) and a general description of experimental results and theoretical models on Tm compounds. In Chapter II the Hamiltonian model is discussed and the loss of rotational invariance is also analyzed. Chapter III is devoted to the study of non-stoichiometric Tsub(x)Se compounds. It is shown that these compounds can be considered as a mixture of TmSe (I.V. system) and Tm 3+ 0.87Se. Chapter IV is devoted to the calculation of spin-and charge susceptibilities. The results obtained permit to explain the essential features of the neutron scattering spectrum in TmSe. In Chapter V, an exactly solvable periodic Hamiltonian is presented. From the experimental results, some fundamental features are deduced to describe TmSe as an intermediate valence system whose two accessible ionic configurations are magnetic (degenerated fundamental state). (M.E.L) [es

  14. Using Squares to Sum Squares

    Science.gov (United States)

    DeTemple, Duane

    2010-01-01

    Purely combinatorial proofs are given for the sum of squares formula, 1[superscript 2] + 2[superscript 2] + ... + n[superscript 2] = n(n + 1) (2n + 1) / 6, and the sum of sums of squares formula, 1[superscript 2] + (1[superscript 2] + 2[superscript 2]) + ... + (1[superscript 2] + 2[superscript 2] + ... + n[superscript 2]) = n(n + 1)[superscript 2]…

  15. Valence effects of sorption: laboratory control of valence state

    International Nuclear Information System (INIS)

    Meyer, R.E.; Arnold, W.D.; Case, F.I.

    1984-01-01

    Estimation of the rates of migration of nuclides from nuclear waste repositories required knowledge of the interaction of these nuclides with the components of the geological formations in the path of the migration. These interactions will be dependent upon the valence state and speciation of the nuclide. If the valence state is not known, then there can be little confidence in use of the data for safety analysis. An electrochemical method of valence state control was developed which makes use of a porous electrode in a flow system containing a column of the adsorbent. By use of this method and solvent extraction analyses of the valence states, a number of reactions of interest to HLW repositories were investigated. These include the reduction of Np(V) and Tc(VII) by crushed basalt and other minerals. For the reduction of Np(V) by basalt, the experiments indicate that sorption on basalt increases with pH and that most of the Np is reduced to Np(IV). The adsorbed Np(IV) is very difficult to remove from the basalt. For the experiments with Tc(VII), the results are considerably more complicated. The results of these experiments are used to assess some of the techniques and methods currently used in safety analyses of proposed HLW repositories. Perhaps the most important consideration is that predictive modeling of valence change reactions, such as the reduction of Np(V) and Tc(VII), must be used with considerable caution, and the occurrence of such reactions should be verified as best as possible with experiments using valence state control and analyses. 13 references, 3 figures, 1 table

  16. Valence electron momentum distributions in cadmium

    International Nuclear Information System (INIS)

    Frost, L.; Weigold, E.; Mitroy, J.

    1982-08-01

    The valence 5s and 4d electron momentum distributions in cadmium have been measured using noncoplanar symmetric (e, 2e) electron coincidence spectroscopy at a total energy of 1200eV. They are in close agreement with Hartree-Fock momentum distributions both in shape and relative magnitudes. Some satellite lines of very low intensity have been detected. A CI calculation of the Cd ground state and several Cd + ion states has been carried out to predict cross reactions for the ground state and various satellite transitions. The predictions are in agreement with the data

  17. In-medium pion valence distributions in a light-front model

    Energy Technology Data Exchange (ETDEWEB)

    Melo, J.P.B.C. de, E-mail: joao.mello@cruzeirodosul.edu.br [Laboratório de Física Teórica e Computacional – LFTC, Universidade Cruzeiro do Sul, 01506-000 São Paulo (Brazil); Tsushima, K. [Laboratório de Física Teórica e Computacional – LFTC, Universidade Cruzeiro do Sul, 01506-000 São Paulo (Brazil); Ahmed, I. [Laboratório de Física Teórica e Computacional – LFTC, Universidade Cruzeiro do Sul, 01506-000 São Paulo (Brazil); National Center for Physics, Quaidi-i-Azam University Campus, Islamabad 45320 (Pakistan)

    2017-03-10

    Pion valence distributions in nuclear medium and vacuum are studied in a light-front constituent quark model. The in-medium input for studying the pion properties is calculated by the quark-meson coupling model. We find that the in-medium pion valence distribution, as well as the in-medium pion valence wave function, are substantially modified at normal nuclear matter density, due to the reduction in the pion decay constant.

  18. Systematics of strength function sum rules

    Directory of Open Access Journals (Sweden)

    Calvin W. Johnson

    2015-11-01

    Full Text Available Sum rules provide useful insights into transition strength functions and are often expressed as expectation values of an operator. In this letter I demonstrate that non-energy-weighted transition sum rules have strong secular dependences on the energy of the initial state. Such non-trivial systematics have consequences: the simplification suggested by the generalized Brink–Axel hypothesis, for example, does not hold for most cases, though it weakly holds in at least some cases for electric dipole transitions. Furthermore, I show the systematics can be understood through spectral distribution theory, calculated via traces of operators and of products of operators. Seen through this lens, violation of the generalized Brink–Axel hypothesis is unsurprising: one expects sum rules to evolve with excitation energy. Furthermore, to lowest order the slope of the secular evolution can be traced to a component of the Hamiltonian being positive (repulsive or negative (attractive.

  19. Premium Pricing of Liability Insurance Using Random Sum Model

    OpenAIRE

    Kartikasari, Mujiati Dwi

    2017-01-01

    Premium pricing is one of important activities in insurance. Nonlife insurance premium is calculated from expected value of historical data claims. The historical data claims are collected so that it forms a sum of independent random number which is called random sum. In premium pricing using random sum, claim frequency distribution and claim severity distribution are combined. The combination of these distributions is called compound distribution. By using liability claim insurance data, we ...

  20. Inclusive sum rules and spectra of neutrons at the ISR

    International Nuclear Information System (INIS)

    Grigoryan, A.A.

    1975-01-01

    Neutron spectra in pp collisions at ISR energies are studied in the framework of sum rules for inclusive processes. The contributions of protons, π- and E- mesons to the energy sum rule are calculated at √5 = 53 GeV. It is shown by means of this sum rule that the spectra of neutrons at the ISR are in contradiction with the spectra of other particles also measured at the ISR

  1. Distributions of valence quarks in hadrons at small x in QCD

    International Nuclear Information System (INIS)

    Ioffe, B.L.; Kaidalov, A.B.

    1984-01-01

    Valence u- and d-quark distributions in nucleon and pion at small x (x=-q 2 /2ν is the fraction of the momentum carried by quarks) corresponding to rho and ω Regge pole exchange have been obtained on the basis of the QCD sum rule me-thod

  2. Probing Transient Valence Orbital Changes with Picosecond Valence-to-Core X-ray Emission Spectroscopy

    DEFF Research Database (Denmark)

    March, Anne Marie; Assefa, Tadesse A.; Boemer, Christina

    2017-01-01

    We probe the dynamics of valence electrons in photoexcited [Fe(terpy)2]2+ in solution to gain deeper insight into the Fe ligand bond changes. We use hard X-ray emission spectroscopy (XES), which combines element specificity and high penetration with sensitivity to orbital structure, making...... valence orbitals to the nascent core-hole. Vtc-XES offers particular insight into the molecular orbitals directly involved in the light-driven dynamics; a change in the metal ligand orbital overlap results in an intensity reduction and a blue energy shift in agreement with our theoretical calculations...... and more subtle features at the highest energies reflect changes in the frontier orbital populations....

  3. SUMS Counts-Related Projects

    Data.gov (United States)

    Social Security Administration — Staging Instance for all SUMs Counts related projects including: Redeterminations/Limited Issue, Continuing Disability Resolution, CDR Performance Measures, Initial...

  4. 28 CFR 523.16 - Lump sum awards.

    Science.gov (United States)

    2010-07-01

    ... satisfactory performance of an unusually hazardous assignment; (c) An act which protects the lives of staff or... TRANSFER COMPUTATION OF SENTENCE Extra Good Time § 523.16 Lump sum awards. Any staff member may recommend... award is calculated. No seniority is accrued for such awards. Staff may recommend lump sum awards of...

  5. Reply to Isgur's comments on valence QCD

    International Nuclear Information System (INIS)

    Liu, K.F.

    2000-01-01

    With the goal of understanding the complexity of QCD and the role of symmetry in dynamics, the authors studied a field theory called Valence QCD (VQCD) in which the Z graphs are forbidden so that the Fock space is limited to the valence quarks. The authors calculated nucleon form factors, matrix elements, and hadron masses both with this theory and with quenched QCD on a set of lattices with the same gauge background. Comparing the results of the lattice calculations in these two theories, the authors drew conclusions regarding the SU(6) valence quark model and chiral symmetry. While recognizing the goal of VQCD, Nathan Isgur disagrees on some of the conclusions the authors have drawn. The foremost objection raised in section 2 is to their suggestion that the major part of the hyperfine splittings in baryons is due to Goldstone boson exchange and not one-gluon-exchange (OGE) interactions. The logic of Isgur's objection is that VQCD yields a spectroscopy vastly different from quenched QCD and therefore the structure of the hadrons (to which hyperfine splittings in a quark model are intimately tied) is also suspect so no definite conclusions are possible. To put this into perspective it should be emphasized at the outset that spectroscopy is only one aspect of hadron physics examined in section 1. The authors have studied the axial and scalar couplings of nucleon in terms of F A /D A and F S /D S , the neutron to proton magnetic moment ratio μn/μp, and various form factors. None of these results reveal any pathologies of hadron structure and turn out to be close to the SU(6) relations, as expected. In fact this is what motivated the study of valence degrees of freedom via VQCD. In section 2 the authors address specific issues related to spectroscopy in VQCD. Isgur also presented more general arguments against the idea of boson exchange as a contributor to hyperfine effects. A cornerstone of his discussion is the unifying aspect of OGE in a quark model picture. The

  6. Premium Pricing of Liability Insurance Using Random Sum Model

    Directory of Open Access Journals (Sweden)

    Mujiati Dwi Kartikasari

    2017-03-01

    Full Text Available Premium pricing is one of important activities in insurance. Nonlife insurance premium is calculated from expected value of historical data claims. The historical data claims are collected so that it forms a sum of independent random number which is called random sum. In premium pricing using random sum, claim frequency distribution and claim severity distribution are combined. The combination of these distributions is called compound distribution. By using liability claim insurance data, we analyze premium pricing using random sum model based on compound distribution

  7. QCD sum rules and applications to nuclear physics

    International Nuclear Information System (INIS)

    Cohen, T.D.; Xuemin, J.

    1994-12-01

    Applications of QCD sum-rule methods to the physics of nuclei are reviewed, with an emphasis on calculations of baryon self-energies in infinite nuclear matter. The sum-rule approach relates spectral properties of hadrons propagating in the finite-density medium, such as optical potentials for quasinucleons, to matrix elements of QCD composite operators (condensates). The vacuum formalism for QCD sum rules is generalized to finite density, and the strategy and implementation of the approach is discussed. Predictions for baryon self-energies are compared to those suggested by relativistic nuclear physics phenomenology. Sum rules for vector mesons in dense nuclear matter are also considered. (author)

  8. Adler Function, DIS sum rules and Crewther Relations

    International Nuclear Information System (INIS)

    Baikov, P.A.; Chetyrkin, K.G.; Kuehn, J.H.

    2010-01-01

    The current status of the Adler function and two closely related Deep Inelastic Scattering (DIS) sum rules, namely, the Bjorken sum rule for polarized DIS and the Gross-Llewellyn Smith sum rule are briefly reviewed. A new result is presented: an analytical calculation of the coefficient function of the latter sum rule in a generic gauge theory in order O(α s 4 ). It is demonstrated that the corresponding Crewther relation allows to fix two of three colour structures in the O(α s 4 ) contribution to the singlet part of the Adler function.

  9. Structure and Magnetic Properties of a Mixed-Valence Heptanuclear Manganese Cluster.

    Science.gov (United States)

    Abbati, Gian Luca; Cornia, Andrea; Fabretti, Antonio C.; Caneschi, Andrea; Gatteschi, Dante

    1998-07-27

    Two novel polynuclear manganese(II,III) complexes have been synthesized by exploiting controlled methanolysis. A one-pot reaction of MnCl(2), NaOMe, dibenzoylmethane (Hdbm), and O(2) in anhydrous methanol, followed by recrystallization from MeOH/CHCl(3) mixtures, afforded the alkoxomanganese complexes [Mn(7)(OMe)(12)(dbm)(6)].CHCl(3).14MeOH (2) and [Mn(2)(OMe)(2)(dbm)(4)] (3). Complex 2 crystallizes in trigonal space group R&thremacr; with a = 14.439(2) Å, alpha = 86.34(1) degrees, and Z = 1. Complex 3 crystallizes in triclinic space group P&onemacr; with a = 9.612(1) Å, b = 10.740(1) Å, c = 13.168(1) Å, alpha = 80.39(1) degrees, beta = 87.66(1) degrees, gamma = 83.57(1) degrees, and Z = 1. The solid-state structure of 2 comprises a [Mn(6)(OMe)(12)(dbm)(6)] "crown" with crystallographically imposed 6-fold symmetry plus a central manganese ion. The layered Mn/O core mimics a fragment of the manganese oxide mineral lithiophorite. Conductivity measurements confirmed the nonionic character of 2 and suggested a mixed-valence Mn(II)(3)Mn(III)(4) formulation. The metrical parameters of the core were analyzed with the aid of bond-valence sum calculations. The central ion is essentially a valence-trapped Mn(II) ion, whereas the average Mn-O distances for the manganese ions of the "crown" are consistent with the presence of two Mn(II) and four Mn(III) ions. However, (1)H NMR spectra in solution strongly support valence localization and suggest that the observed solid-state structure may be a result of static disorder effects. Magnetic susceptibility vs T and magnetization vs field data at low temperature are consistent with an S = (17)/(2) ground state. Complex 3 is a symmetric alkoxo-bridged dimer. The two high-spin Mn(III) ions are antiferromagnetically coupled with J = 0.28(4) cm(-)(1), g = 1.983(2), and D = -2.5(4) cm(-)(1).

  10. Neutrino mass sum-rule

    Science.gov (United States)

    Damanik, Asan

    2018-03-01

    Neutrino mass sum-rele is a very important research subject from theoretical side because neutrino oscillation experiment only gave us two squared-mass differences and three mixing angles. We review neutrino mass sum-rule in literature that have been reported by many authors and discuss its phenomenological implications.

  11. Credal Sum-Product Networks

    NARCIS (Netherlands)

    Maua, Denis Deratani; Cozman, Fabio Gagli; Conaty, Diarmaid; de Campos, Cassio P.

    2017-01-01

    Sum-product networks are a relatively new and increasingly popular class of (precise) probabilistic graphical models that allow for marginal inference with polynomial effort. As with other probabilistic models, sum-product networks are often learned from data and used to perform classification.

  12. Sums of squares of integers

    CERN Document Server

    Moreno, Carlos J

    2005-01-01

    Introduction Prerequisites Outline of Chapters 2 - 8 Elementary Methods Introduction Some Lemmas Two Fundamental Identities Euler's Recurrence for Sigma(n)More Identities Sums of Two Squares Sums of Four Squares Still More Identities Sums of Three Squares An Alternate Method Sums of Polygonal Numbers Exercises Bernoulli Numbers Overview Definition of the Bernoulli Numbers The Euler-MacLaurin Sum Formula The Riemann Zeta Function Signs of Bernoulli Numbers Alternate The von Staudt-Clausen Theorem Congruences of Voronoi and Kummer Irregular Primes Fractional Parts of Bernoulli Numbers Exercises Examples of Modular Forms Introduction An Example of Jacobi and Smith An Example of Ramanujan and Mordell An Example of Wilton: t (n) Modulo 23 An Example of Hamburger Exercises Hecke's Theory of Modular FormsIntroduction Modular Group ? and its Subgroup ? 0 (N) Fundamental Domains For ? and ? 0 (N) Integral Modular Forms Modular Forms of Type Mk(? 0(N);chi) and Euler-Poincare series Hecke Operators Dirichlet Series and ...

  13. Spectral function sum rules in quantum chromodynamics. I. Charged currents sector

    International Nuclear Information System (INIS)

    Floratos, E.G.; Narison, Stephan; Rafael, Eduardo de.

    1978-07-01

    The Weinberg sum rules of the algebra of currents are reconsidered in the light of quantum chromodynamics (QCD). The authors derive new finite energy sum rules which replace the old Weinberg sum rules. The new sum rules are convergent and the rate of convergence is explicitly calculated in perturbative QCD at the one loop approximation. Phenomenological applications of these sum rules in the charged current sector are also discussed

  14. Disjoint sum forms in reliability theory

    Directory of Open Access Journals (Sweden)

    B. Anrig

    2014-01-01

    Full Text Available The structure function f of a binary monotone system is assumed to be known and given in a disjunctive normal form, i.e. as the logical union of products of the indicator variables of the states of its subsystems. Based on this representation of f, an improved Abraham algorithm is proposed for generating the disjoint sum form of f. This form is the base for subsequent numerical reliability calculations. The approach is generalized to multivalued systems. Examples are discussed.

  15. Analytic and algorithmic aspects of generalized harmonic sums and polylogarithms

    International Nuclear Information System (INIS)

    Ablinger, Jakob; Schneider, Carsten

    2013-01-01

    In recent three-loop calculations of massive Feynman integrals within Quantum Chromodynamics (QCD) and, e.g., in recent combinatorial problems the so-called generalized harmonic sums (in short S-sums) arise. They are characterized by rational (or real) numerator weights also different from ±1. In this article we explore the algorithmic and analytic properties of these sums systematically. We work out the Mellin and inverse Mellin transform which connects the sums under consideration with the associated Poincare iterated integrals, also called generalized harmonic polylogarithms. In this regard, we obtain explicit analytic continuations by means of asymptotic expansions of the S-sums which started to occur frequently in current QCD calculations. In addition, we derive algebraic and structural relations, like differentiation w.r.t. the external summation index and different multi-argument relations, for the compactification of S-sum expressions. Finally, we calculate algebraic relations for infinite S-sums, or equivalently for generalized harmonic polylogarithms evaluated at special values. The corresponding algorithms and relations are encoded in the computer algebra package HarmonicSums.

  16. Analytic and algorithmic aspects of generalized harmonic sums and polylogarithms

    Energy Technology Data Exchange (ETDEWEB)

    Ablinger, Jakob; Schneider, Carsten [Johannes Kepler Univ., Linz (Austria). Research Inst. for Symbolic Computation; Bluemlein, Johannes [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany)

    2013-01-15

    In recent three-loop calculations of massive Feynman integrals within Quantum Chromodynamics (QCD) and, e.g., in recent combinatorial problems the so-called generalized harmonic sums (in short S-sums) arise. They are characterized by rational (or real) numerator weights also different from {+-}1. In this article we explore the algorithmic and analytic properties of these sums systematically. We work out the Mellin and inverse Mellin transform which connects the sums under consideration with the associated Poincare iterated integrals, also called generalized harmonic polylogarithms. In this regard, we obtain explicit analytic continuations by means of asymptotic expansions of the S-sums which started to occur frequently in current QCD calculations. In addition, we derive algebraic and structural relations, like differentiation w.r.t. the external summation index and different multi-argument relations, for the compactification of S-sum expressions. Finally, we calculate algebraic relations for infinite S-sums, or equivalently for generalized harmonic polylogarithms evaluated at special values. The corresponding algorithms and relations are encoded in the computer algebra package HarmonicSums.

  17. Analytic and algorithmic aspects of generalized harmonic sums and polylogarithms

    Energy Technology Data Exchange (ETDEWEB)

    Ablinger, Jakob; Schneider, Carsten [Research Institute for Symbolic Computation (RISC), Johannes Kepler University, Altenbergerstraße 69, A-4040, Linz (Austria); Blümlein, Johannes [Deutsches Elektronen–Synchrotron, DESY, Platanenallee 6, D-15738 Zeuthen (Germany)

    2013-08-15

    In recent three-loop calculations of massive Feynman integrals within Quantum Chromodynamics (QCD) and, e.g., in recent combinatorial problems the so-called generalized harmonic sums (in short S-sums) arise. They are characterized by rational (or real) numerator weights also different from ±1. In this article we explore the algorithmic and analytic properties of these sums systematically. We work out the Mellin and inverse Mellin transform which connects the sums under consideration with the associated Poincaré iterated integrals, also called generalized harmonic polylogarithms. In this regard, we obtain explicit analytic continuations by means of asymptotic expansions of the S-sums which started to occur frequently in current QCD calculations. In addition, we derive algebraic and structural relations, like differentiation with respect to the external summation index and different multi-argument relations, for the compactification of S-sum expressions. Finally, we calculate algebraic relations for infinite S-sums, or equivalently for generalized harmonic polylogarithms evaluated at special values. The corresponding algorithms and relations are encoded in the computer algebra package HarmonicSums.

  18. Direct double photoionization of the valence shell of Be

    International Nuclear Information System (INIS)

    Citrini, F.; Malegat, L.; Selles, P.; Kazansky, A.K.

    2003-01-01

    The hyperspherical R-matrix method with semiclassical outgoing waves is used to study the direct double photoionization (DPI) of the valence shell of the lightest alkaline earth-metal Be. The absolute fully integrated, singly, doubly, and triply differential cross sections obtained are compared with the single set of measurements available and with recent calculations based on the convergent close coupling and time-dependent close coupling methods. The level of agreement between all these data is very encouraging. A comparison is also made between the DPI of He and the direct DPI of the valence shell of Be. It confirms that the electron-electron correlations are stronger in the valence 2s shell of Be than in the 1s shell of He, thus contributing to a desirable clarification

  19. Molecular invariants: atomic group valence

    International Nuclear Information System (INIS)

    Mundim, K.C.; Giambiagi, M.; Giambiagi, M.S. de.

    1988-01-01

    Molecular invariants may be deduced in a very compact way through Grassman algebra. In this work, a generalized valence is defined for an atomic group; it reduces to the Known expressions for the case of an atom in a molecule. It is the same of the correlations between the fluctions of the atomic charges qc and qd (C belongs to the group and D does not) around their average values. Numerical results agree with chemical expectation. (author) [pt

  20. Nuclear Symmetry Energy with QCD Sum Rule

    International Nuclear Information System (INIS)

    Jeong, K.S.; Lee, S.H.

    2013-01-01

    We calculate the nucleon self-energies in an isospin asymmetric nuclear matter using QCD sum rule. Taking the difference of these for the neutron and proton enables us to express an important part of the nuclear symmetry energy in terms of local operators. Calculating the operator product expansion up to mass dimension six operators, we find that the main contribution to the difference comes from the iso-vector scalar and vector operators, which is reminiscent to the case of relativistic mean field type theories where mesons with aforementioned quantum numbers produce the difference and provide the dominant mechanism for nuclear symmetry energy. (author)

  1. Proximinality in generalized direct sums

    Directory of Open Access Journals (Sweden)

    Darapaneni Narayana

    2004-01-01

    Full Text Available We consider proximinality and transitivity of proximinality for subspaces of finite codimension in generalized direct sums of Banach spaces. We give several examples of Banach spaces where proximinality is transitive among subspaces of finite codimension.

  2. Lattice QCD evaluation of baryon magnetic moment sum rules

    International Nuclear Information System (INIS)

    Leinweber, D.B.

    1991-05-01

    Magnetic moment combinations and sum rules are evaluated using recent results for the magnetic moments of octet baryons determined in a numerical simulation of quenched QCD. The model-independent and parameter-free results of the lattice calculations remove some of the confusion and contradiction surrounding past magnetic moment sum rule analyses. The lattice results reveal the underlying quark dynamics investigated by magnetic moment sum rules and indicate the origin of magnetic moment quenching for the non-strange quarks in Σ. In contrast to previous sum rule analyses, the magnetic moments of nonstrange quarks in Ξ are seen to be enhanced in the lattice results. In most cases, the spin-dependent dynamics and center-of-mass effects giving rise to baryon dependence of the quark moments are seen to be sufficient to violate the sum rules in agreement with experimental measurements. In turn, the sum rules are used to further examine the results of the lattice simulation. The Sachs sum rule suggests that quark loop contributions not included in present lattice calculations may play a key role in removing the discrepancies between lattice and experimental ratios of magnetic moments. This is supported by other sum rules sensitive to quark loop contributions. A measure of the isospin symmetry breaking in the effective quark moments due to quark loop contributions is in agreement with model expectations. (Author) 16 refs., 2 figs., 2 tabs

  3. 'Sum rules' for preequilibrium reactions

    International Nuclear Information System (INIS)

    Hussein, M.S.

    1981-03-01

    Evidence that suggests a correct relationship between the optical transmission matrix, P, and the several correlation widths, gamma sub(n), found in nsmission matrix, P, and the several correlation widths, n, found in multistep compound (preequilibrium) nuclear reactions, is presented. A second sum rule is also derived within the shell model approach to nuclear reactions. Indications of the potential usefulness of the sum rules in preequilibrium studies are given. (Author) [pt

  4. Sum rules in classical scattering

    International Nuclear Information System (INIS)

    Bolle, D.; Osborn, T.A.

    1981-01-01

    This paper derives sum rules associated with the classical scattering of two particles. These sum rules are the analogs of Levinson's theorem in quantum mechanics which provides a relationship between the number of bound-state wavefunctions and the energy integral of the time delay of the scattering process. The associated classical relation is an identity involving classical time delay and an integral over the classical bound-state density. We show that equalities between the Nth-order energy moment of the classical time delay and the Nth-order energy moment of the classical bound-state density hold in both a local and a global form. Local sum rules involve the time delay defined on a finite but otherwise arbitrary coordinate space volume S and the bound-state density associated with this same region. Global sum rules are those that obtain when S is the whole coordinate space. Both the local and global sum rules are derived for potentials of arbitrary shape and for scattering in any space dimension. Finally the set of classical sum rules, together with the known quantum mechanical analogs, are shown to provide a unified method of obtaining the high-temperature expansion of the classical, respectively the quantum-mechanical, virial coefficients

  5. Valence QCD: Connecting QCD to the quark model

    International Nuclear Information System (INIS)

    Liu, K.F.; Dong, S.J.; Draper, T.; Sloan, J.; Leinweber, D.; Woloshyn, R.M.

    1999-01-01

    A valence QCD theory is developed to study the valence quark properties of hadrons. To keep only the valence degrees of freedom, the pair creation through the Z graphs is deleted in the connected insertions, whereas the sea quarks are eliminated in the disconnected insertions. This is achieved with a new 'valence QCD' Lagrangian where the action in the time direction is modified so that the particle and antiparticle decouple. It is shown in this valence version of QCD that the ratios of isovector to isoscalar matrix elements (e.g., F A /D A and F S /D S ratios) in the nucleon reproduce the SU(6) quark model predictions in a lattice QCD calculation. We also consider how the hadron masses are affected on the lattice and discover new insights into the origin of dynamical mass generation. It is found that, within statistical errors, the nucleon and the Δ become degenerate for the quark masses we have studied (ranging from 1 to 4 times the strange mass). The π and ρ become nearly degenerate in this range. It is shown that valence QCD has the C, P, T symmetries. The lattice version is reflection positive. It also has the vector and axial symmetries. The latter leads to a modified partially conserved axial Ward identity. As a result, the theory has a U(2N F ) symmetry in the particle-antiparticle space. Through lattice simulation, it appears that this is dynamically broken down to U q (N F )xU bar q (N F ). Furthermore, the lattice simulation reveals spin degeneracy in the hadron masses and various matrix elements. This leads to an approximate U q (2N F )xU bar q (2N F ) symmetry which is the basis for the valence quark model. In addition, we find that the masses of N, Δ,ρ,π,a 1 , and a 0 all drop precipitously compared to their counterparts in the quenched QCD calculation. This is interpreted as due to the disappearance of the 'constituent' quark mass which is dynamically generated through tadpole diagrams. The origin of the hyperfine splitting in the baryon is

  6. High energy pp and anti-pp elastic scattering in nucleon valence core model

    International Nuclear Information System (INIS)

    Islam, M.M.; Fearnley, T.

    1986-01-01

    Connection between the valence core model and the effective QCD models of nucleon structure is pointed out. Also, implication of recent anti-pp differential cross section measurements at 53 GeV on our previous calculations is discussed

  7. Small sum privacy and large sum utility in data publishing.

    Science.gov (United States)

    Fu, Ada Wai-Chee; Wang, Ke; Wong, Raymond Chi-Wing; Wang, Jia; Jiang, Minhao

    2014-08-01

    While the study of privacy preserving data publishing has drawn a lot of interest, some recent work has shown that existing mechanisms do not limit all inferences about individuals. This paper is a positive note in response to this finding. We point out that not all inference attacks should be countered, in contrast to all existing works known to us, and based on this we propose a model called SPLU. This model protects sensitive information, by which we refer to answers for aggregate queries with small sums, while queries with large sums are answered with higher accuracy. Using SPLU, we introduce a sanitization algorithm to protect data while maintaining high data utility for queries with large sums. Empirical results show that our method behaves as desired. Copyright © 2014 Elsevier Inc. All rights reserved.

  8. Valence and inner proton hole states in 207Tl via the (d,3He) reaction at 108 MeV

    International Nuclear Information System (INIS)

    Langevin-Joliot, H.; Gerlic, E.; Guillot, J.; Van de Wiele, J.

    1983-01-01

    The excitation energy spectra of the residual nucleus 207 Tl have been investigated up to 14 MeV using the (d, 3 He) reaction at 108 MeV. New groups and high lying structures are first observed up to 8.3 MeV, in addition to the five known low lying levels. Beyond a minimum at 7.13 MeV, weaker structures are observed riding over an asymetric bump located around 9 MeV. DWBA analysis of angular distributions have allowed l attributions and the determination of valence and inner hole spectroscopic factors. It is found that the valence levels at 1.33 MeV, 1.67 MeV and 3.47 MeV exhaust respectively about 65%, 60% and 45% of the 1hsub(11/2), 2dsub(5/2) and 1gsub(7/2) sum rules. The missing strengths are found below 8.3 MeV. The 2dsub(5/2) and 1gsub(7/2) holes contribute mainly to some well concentrated groups, whereas the 1hsub(11/2) strength is distributed more smoothly. Small contributions of 1gsub(9/2) and 2p strengths are tentatively identified below 7.13 MeV. The highest lying energy region up to 14 MeV may approximately account for the 1gsub(9/2) and (1fsub(5/2)) total sum-rule and about 70% of the 2p strength. The 1gsub(9/2) strength gives the largest contribution to the asymetric bump around 9 MeV. The deduced experimental strength functions are compared with theoretical calculations

  9. Evaluation of the multi-sums for large scale problems

    International Nuclear Information System (INIS)

    Bluemlein, J.; Hasselhuhn, A.; Schneider, C.

    2012-02-01

    A big class of Feynman integrals, in particular, the coefficients of their Laurent series expansion w.r.t. the dimension parameter ε can be transformed to multi-sums over hypergeometric terms and harmonic sums. In this article, we present a general summation method based on difference fields that simplifies these multi--sums by transforming them from inside to outside to representations in terms of indefinite nested sums and products. In particular, we present techniques that assist in the task to simplify huge expressions of such multi-sums in a completely automatic fashion. The ideas are illustrated on new calculations coming from 3-loop topologies of gluonic massive operator matrix elements containing two fermion lines, which contribute to the transition matrix elements in the variable flavor scheme. (orig.)

  10. Evaluation of the multi-sums for large scale problems

    Energy Technology Data Exchange (ETDEWEB)

    Bluemlein, J.; Hasselhuhn, A. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Schneider, C. [Johannes Kepler Univ., Linz (Austria). Research Inst. for Symbolic Computation

    2012-02-15

    A big class of Feynman integrals, in particular, the coefficients of their Laurent series expansion w.r.t. the dimension parameter {epsilon} can be transformed to multi-sums over hypergeometric terms and harmonic sums. In this article, we present a general summation method based on difference fields that simplifies these multi--sums by transforming them from inside to outside to representations in terms of indefinite nested sums and products. In particular, we present techniques that assist in the task to simplify huge expressions of such multi-sums in a completely automatic fashion. The ideas are illustrated on new calculations coming from 3-loop topologies of gluonic massive operator matrix elements containing two fermion lines, which contribute to the transition matrix elements in the variable flavor scheme. (orig.)

  11. Sum rules for collisional processes

    International Nuclear Information System (INIS)

    Oreg, J.; Goldstein, W.H.; Bar-Shalom, A.; Klapisch, M.

    1991-01-01

    We derive level-to-configuration sum rules for dielectronic capture and for collisional excitation and ionization. These sum rules give the total transition rate from a detailed atomic level to an atomic configuration. For each process, we show that it is possible to factor out the dependence on continuum-electron wave functions. The remaining explicit level dependence of each rate is then obtained from the matrix element of an effective operator acting on the bound orbitals only. In a large class of cases, the effective operator reduces to a one-electron monopole whose matrix element is proportional to the statistical weight of the level. We show that even in these cases, nonstatistical level dependence enters through the dependence of radial integrals on continuum orbitals. For each process, explicit analytic expressions for the level-to-configuration sum rules are given for all possible cases. Together with the well-known J-file sum rule for radiative rates [E. U. Condon and G. H. Shortley, The Theory of Atomic Spectra (University Press, Cambridge, 1935)], the sum rules offer a systematic and efficient procedure for collapsing high-multiplicity configurations into ''effective'' levels for the purpose of modeling the population kinetics of ionized heavy atoms in plasma

  12. Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals.

    Science.gov (United States)

    Sayfutyarova, Elvira R; Sun, Qiming; Chan, Garnet Kin-Lic; Knizia, Gerald

    2017-09-12

    We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multiconfiguration and multireference (MR) electronic structure calculations. Concretely, the technique constructs active molecular orbitals capable of describing all relevant electronic configurations emerging from a targeted set of atomic valence orbitals (e.g., the metal d orbitals in a coordination complex). This is achieved via a linear transformation of the occupied and unoccupied orbital spaces from an easily obtainable single-reference wave function (such as from a Hartree-Fock or Kohn-Sham calculations) based on projectors to targeted atomic valence orbitals. We discuss the premises, theory, and implementation of the idea, and several of its variations are tested. To investigate the performance and accuracy, we calculate the excitation energies for various transition-metal complexes in typical application scenarios. Additionally, we follow the homolytic bond breaking process of a Fenton reaction along its reaction coordinate. While the described AVAS technique is not a universal solution to the active space problem, its premises are fulfilled in many application scenarios of transition-metal chemistry and bond dissociation processes. In these cases the technique makes MR calculations easier to execute, easier to reproduce by any user, and simplifies the determination of the appropriate size of the active space required for accurate results.

  13. The Eccentric-distance Sum of Some Graphs

    OpenAIRE

    P, Padmapriya; Mathad, Veena

    2017-01-01

    Let $G = (V,E)$ be a simple connected graph. Theeccentric-distance sum of $G$ is defined as$\\xi^{ds}(G) =\\ds\\sum_{\\{u,v\\}\\subseteq V(G)} [e(u)+e(v)] d(u,v)$, where $e(u)$ %\\dsis the eccentricity of the vertex $u$ in $G$ and $d(u,v)$ is thedistance between $u$ and $v$. In this paper, we establish formulaeto calculate the eccentric-distance sum for some graphs, namelywheel, star, broom, lollipop, double star, friendship, multi-stargraph and the join of $P_{n-2}$ and $P_2$.

  14. The eccentric-distance sum of some graphs

    Directory of Open Access Journals (Sweden)

    Padmapriya P

    2017-04-01

    Full Text Available Let $G = (V,E$ be a simple connected graph. Theeccentric-distance sum of $G$ is defined as$\\xi^{ds}(G =\\ds\\sum_{\\{u,v\\}\\subseteq V(G} [e(u+e(v] d(u,v$, where $e(u$ %\\dsis the eccentricity of the vertex $u$ in $G$ and $d(u,v$ is thedistance between $u$ and $v$. In this paper, we establish formulaeto calculate the eccentric-distance sum for some graphs, namelywheel, star, broom, lollipop, double star, friendship, multi-stargraph and the join of $P_{n-2}$ and $P_2$.

  15. Derivation of sum rules for quark and baryon fields

    International Nuclear Information System (INIS)

    Bongardt, K.

    1978-01-01

    In an analogous way to the Weinberg sum rules, two spectral-function sum rules for quark and baryon fields are derived by means of the concept of lightlike charges. The baryon sum rules are valid for the case of SU 3 as well as for SU 4 and the one-particle approximation yields a linear mass relation. This relation is not in disagreement with the normal linear GMO formula for the baryons. The calculated masses of the first resonance states agree very well with the experimental data

  16. A toolbox for Harmonic Sums and their analytic continuations

    Energy Technology Data Exchange (ETDEWEB)

    Ablinger, Jakob; Schneider, Carsten [RISC, J. Kepler University, Linz (Austria); Bluemlein, Johannes [DESY, Zeuthen (Germany)

    2010-07-01

    The package HarmonicSums implemented in the computer algebra system Mathematica is presented. It supports higher loop calculations in QCD and QED to represent single-scale quantities like anomalous dimensions and Wilson coefficients. The package allows to reduce general harmonic sums due to their algebraic and different structural relations. We provide a general framework for these reductions and the explicit representations up to weight w=8. For the use in experimental analyzes we also provide an analytic formalism to continue the harmonic sums form their integer arguments into the complex plane, which includes their recursions and asymptotic representations. The main ideas are illustrated by specific examples.

  17. Energy-weighted sum rules for mesons in hot and dense matter

    NARCIS (Netherlands)

    Cabrera, D.; Polls, A.; Ramos, A.; Tolos Rigueiro, Laura

    2009-01-01

    We study energy-weighted sum rules of the pion and kaon propagator in nuclear matter at finite temperature. The sum rules are obtained from matching the Dyson form of the meson propagator with its spectral Lehmann representation at low and high energies. We calculate the sum rules for specific

  18. Remark on the computation of mode sums

    International Nuclear Information System (INIS)

    Allen, Theodore J.; Olsson, M. G.; Schmidt, Jeffrey R.

    2000-01-01

    The computation of mode sums of the types encountered in basic quantum field theoretic applications is addressed with an emphasis on their expansions into functions of distance that can be interpreted as potentials. We show how to regularize and calculate the Casimir energy for the continuum Nambu-Goto string with massive ends as well as for the discrete Isgur-Paton non-relativistic string with massive ends. As an additional example, we examine the effect on the interquark potential of a constant Kalb-Ramond field strength interacting with a QCD string. (c) 2000 The American Physical Society

  19. Sum rules in extended RPA theories

    International Nuclear Information System (INIS)

    Adachi, S.; Lipparini, E.

    1988-01-01

    Different moments m k of the excitation strength function are studied in the framework of the second RPA and of the extended RPA in which 2p2h correlations are explicitly introduced into the ground state by using first-order perturbation theory. Formal properties of the equations of motion concerning sum rules are derived and compared with those exhibited by the usual 1p1h RPA. The problem of the separation of the spurious solutions in extended RPA calculations is also discussed. (orig.)

  20. QCD sum rule for nucleon in nuclear matter

    International Nuclear Information System (INIS)

    Mallik, S.; Sarkar, Sourav

    2010-01-01

    We consider the two-point function of nucleon current in nuclear matter and write a QCD sum rule to analyse the residue of the nucleon pole as a function of nuclear density. The nucleon self-energy needed for the sum rule is taken as input from calculations using phenomenological N N potential. Our result shows a decrease in the residue with increasing nuclear density, as is known to be the case with similar quantities. (orig.)

  1. Polarizability sum rules in QED

    International Nuclear Information System (INIS)

    Llanta, E.; Tarrach, R.

    1978-01-01

    The well founded total photoproduction and the, assumed subtraction free, longitudinal photoproduction polarizability sum rules are checked in QED at the lowest non-trivial order. The first one is shown to hold, whereas the second one turns out to need a subtraction, which makes its usefulness for determining the electromagnetic polarizabilities of the nucleons quite doubtful. (Auth.)

  2. Cosmic-ray sum rules

    International Nuclear Information System (INIS)

    Frandsen, Mads T.; Masina, Isabella; Sannino, Francesco

    2011-01-01

    We introduce new sum rules allowing to determine universal properties of the unknown component of the cosmic rays; we show how they can be used to predict the positron fraction at energies not yet explored by current experiments, and to constrain specific models.

  3. Sum rules for neutrino oscillations

    International Nuclear Information System (INIS)

    Kobzarev, I.Yu.; Martemyanov, B.V.; Okun, L.B.; Schepkin, M.G.

    1981-01-01

    Sum rules for neutrino oscillations are obtained. The derivation of the general form of the s matrix for two stage process lsub(i)sup(-)→ν→lsub(k)sup(+-) (where lsub(i)sup(-)e, μ, tau, ... are initial leptons with flavor i and lsub(k)sup(+-) is final lepton) is presented. The consideration of two stage process lsub(i)sup(-)→ν→lsub(k)sup(+-) gives the possibility to take into account neutrino masses and to obtain the expressions for the oscillating cross sections. In the case of Dirac and left-handed Majorana neutrino is obtained the sum rule for the quantities 1/Vsub(K)σ(lsub(i)sup(-)→lsub(K)sup(+-)), (where Vsub(K) is a velocity of lsub(K)). In the left-handed Majorana neutrino case there is an additional antineutrino admixture leading to lsub(i)sup(-)→lsub(K)sup(+) process. Both components (neutrino and antineutrino) oscillate independently. The sums Σsub(K)1/Vsub(k)σ(lsub(i)sup(-) - lsub(K)sup(+-) then oscillate due to the presence of left-handed antineutrinos and right-handed neutrinos which do not take part in weak interactions. If right-handed currents are added sum rules analogous to considered above may be obtained. All conclusions are valid in the general case when CP is not conserved [ru

  4. Sums of Generalized Harmonic Series

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 20; Issue 9. Sums of Generalized Harmonic Series: For Kids from Five to Fifteen. Zurab Silagadze. General Article Volume 20 Issue 9 September 2015 pp 822-843. Fulltext. Click here to view fulltext PDF. Permanent link:

  5. Few-valence-particle excitations around doubly magic 132Sn

    International Nuclear Information System (INIS)

    Daly, P.J.; Zhang, C.T.; Bhattacharyya, P.

    1996-01-01

    Prompt γ-ray cascades in neutron-rich nuclei around doubly-magic 132 Sn have been studied using a 248 Cm fission source. Yrast states located in the N = 82 isotones 134 Te and 135 I are interpreted as valence proton and neutron particle-hole core excitations with the help of shell model calculations employing empirical nucleon-nucleon interactions from both 132 Sn and 208 Pb regions

  6. Magnetic re-entrance in intermediate valence compounds

    International Nuclear Information System (INIS)

    Allub, R.; Machiavelli, O.; Balseiro, C.; Alascio, B.

    1980-01-01

    The possibility is explored of magnetic re-entrance in intermediate valence compounds. Using a simplified Anderson-Lattice model the pressure-temperature magnetic phase diagram is obtained. This diagram shows that for some value of the microscopic parameters the temperature induced two transitions (non-magnetic to magnetically ordered to paramagnetic). The magnetization and the average occupation number of the localized state are calculated. Estimations of the observability of the effect in systems like CeAl 2 are made. (author)

  7. Measurement sum theory and application - Application to low level measurements

    International Nuclear Information System (INIS)

    Puydarrieux, S.; Bruel, V.; Rivier, C.; Crozet, M.; Vivier, A.; Manificat, G.; Thaurel, B.; Mokili, M.; Philippot, B.; Bohaud, E.

    2015-09-01

    In laboratories, most of the Total Sum methods implemented today use substitution or censure methods for nonsignificant or negative values, and thus create biases which can sometimes be quite large. They are usually positive, and generate, for example, becquerel (Bq) counting or 'administrative' quantities of materials (= 'virtual'), thus artificially falsifying the records kept by the laboratories under regulatory requirements (environment release records, waste records, etc.). This document suggests a methodology which will enable the user to avoid such biases. It is based on the following two fundamental rules: - The Total Sum of measurement values must be established based on all the individual measurement values, even those considered non-significant including the negative values. Any modification of these values, under the pretext that they are not significant, will inevitably lead to biases in the accumulated result and falsify the evaluation of its uncertainty. - In Total Sum operations, the decision thresholds are arrived at in a similar way to the approach used for uncertainties. The document deals with four essential aspects of the notion of 'measurement Total Sums': - The expression of results and associated uncertainties close to Decision Thresholds, and Detection or Quantification Limits, - The Total Sum of these measurements: sum or mean, - The calculation of the uncertainties associated with the Total Sums, - Result presentation (particularly when preparing balance sheets or reports, etc.) Several case studies arising from different situations are used to illustrate the methodology: environmental monitoring reports, release reports, and chemical impurity Total Sums for the qualification of a finished product. The special case of material balances, in which the measurements are usually all significant and correlated (the covariance term cannot then be ignored) will be the subject of a future second document. This

  8. Excitations of one-valence-proton, one-valence-neutron nucleus {sup 210}Bi from cold-neutron capture

    Energy Technology Data Exchange (ETDEWEB)

    Cieplicka-Oryńczak, N. [INFN sezione di Milano, Via Celoria 16, 20133 Milano (Italy); Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Kraków (Poland); Fornal, B.; Szpak, B. [Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Kraków (Poland); Leoni, S.; Bottoni, S. [INFN sezione di Milano, Via Celoria 16, 20133 Milano (Italy); Università degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy); Bazzacco, D. [Dipartimento di Fisica e Astronomia dell’Università, I-35131 Padova (Italy); INFN Sezione di Padova, I-35131 Padova (Italy); Blanc, A.; Jentschel, M.; Köster, U.; Mutti, P.; Soldner, T. [Institute Laue-Langevin, 6, rue Jules Horowitz, 38042 Grenoble Cedex 9 (France); Bocchi, G. [Università degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy); France, G. de [GANIL, Bd. Becquerel, BP 55027, 14076 CAEN Cedex 05 (France); Simpson, G. [LPSC, Université Joseph Fourier Grenoble 1, CNRS/IN2P3, Institut National Polytechnique de Grenoble, F-38026 Grenoble Cedex (France); Ur, C. [INFN Sezione di Padova, Via F. Marzolo 8, I-35131 Padova (Italy); Urban, W. [Faculty of Physics, University of Warsaw, ul. Hoża 69, 02-681, Warszawa (Poland)

    2015-10-15

    The low-spin structure of one-proton, one-neutron {sup 210}Bi nucleus was investigated in cold-neutron capture reaction on {sup 209}Bi. The γ-coincidence measurements were performed with use of EXILL array consisted of 16 HPGe detectors. The experimental results were compared to shell-model calculations involving valence particles excitations. The {sup 210}Bi nucleus offers the potential to test the effective proton-neutron interactions because most of the states should arise from the proton-neutron excitations. Additionally, it was discovered that a few states should come from the couplings of valence particles to the 3{sup −} octupole vibration in {sup 208}Pb which provides also the possibility of testing the calculations involving the core excitations.

  9. A model on valence state evaluation of TRU nuclides in reprocessing solutions

    International Nuclear Information System (INIS)

    Uchiyama, Gunzo; Fujine, Sachio; Yoshida, Zenko; Maeda, Mitsuru; Motoyama, Satoshi.

    1998-02-01

    A mathematical model was developed to evaluate the valence state of TRU nuclides in reprocessing process solutions. The model consists of mass balance equations, Nernst equations, reaction rate equations and electrically neutrality equations. The model is applicable for the valence state evaluation of TRU nuclides in both steady state and transient state conditions in redox equilibrium. The valence state which is difficult to measure under high radiation and multi component conditions is calculated by the model using experimentally measured data for the TRU nuclide concentrations, nitric acid and redox reagent concentrations, electrode potential and solution temperature. (author)

  10. Harmonic sums and polylogarithms generated by cyclotomic polynomials

    Energy Technology Data Exchange (ETDEWEB)

    Ablinger, Jakob; Schneider, Carsten [Johannes Kepler Univ., Linz (Austria). Research Inst. for Symbolic Computation; Bluemlein, Johannes [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany)

    2011-05-15

    The computation of Feynman integrals in massive higher order perturbative calculations in renormalizable Quantum Field Theories requires extensions of multiply nested harmonic sums, which can be generated as real representations by Mellin transforms of Poincare-iterated integrals including denominators of higher cyclotomic polynomials. We derive the cyclotomic harmonic polylogarithms and harmonic sums and study their algebraic and structural relations. The analytic continuation of cyclotomic harmonic sums to complex values of N is performed using analytic representations. We also consider special values of the cyclotomic harmonic polylogarithms at argument x=1, resp., for the cyclotomic harmonic sums at N{yields}{infinity}, which are related to colored multiple zeta values, deriving various of their relations, based on the stuffle and shuffle algebras and three multiple argument relations. We also consider infinite generalized nested harmonic sums at roots of unity which are related to the infinite cyclotomic harmonic sums. Basis representations are derived for weight w=1,2 sums up to cyclotomy l=20. (orig.)

  11. 338 Résumé

    African Journals Online (AJOL)

    ISONIC

    sumé. Cardisoma armatum, est une espèce de crabe de terre rencontrée en Afrique de l'ouest en particulier en ... optique suite au traitement histologique ont permis la mise en évidence de quelques critères d'identification de l'espèce et ...... En Côte d'Ivoire il n'est pas rare de voir durant les saisons propices. Cardisoma ...

  12. QCD sum rules and applications to nuclear physics

    Energy Technology Data Exchange (ETDEWEB)

    Cohen, T D [Maryland Univ., College Park, MD (United States). Dept. of Physics; [Washington Univ., Seattle, WA (United States). Dept. of Physics and Inst. for Nuclear Theory; Furnstahl, R J [Ohio State Univ., Columbus, OH (United States). Dept. of Physics; Griegel, D K [Maryland Univ., College Park, MD (United States). Dept. of Physics; [TRIUMF, Vancouver, BC (Canada); Xuemin, J

    1994-12-01

    Applications of QCD sum-rule methods to the physics of nuclei are reviewed, with an emphasis on calculations of baryon self-energies in infinite nuclear matter. The sum-rule approach relates spectral properties of hadrons propagating in the finite-density medium, such as optical potentials for quasinucleons, to matrix elements of QCD composite operators (condensates). The vacuum formalism for QCD sum rules is generalized to finite density, and the strategy and implementation of the approach is discussed. Predictions for baryon self-energies are compared to those suggested by relativistic nuclear physics phenomenology. Sum rules for vector mesons in dense nuclear matter are also considered. (author). 153 refs., 8 figs.

  13. Crossover and valence band Kβ X-rays of chromium oxides

    International Nuclear Information System (INIS)

    Fazinic, Stjepko; Mandic, Luka; Kavcic, Matjaz; Bozicevic, Iva

    2011-01-01

    Kβ X-ray spectra of chromium metal and selected chromium oxides were measured twice using medium resolution flat crystal spectrometer and high resolution spectrometer employing Johansson geometry after excitation with 2 MeV proton beams. The positions and intensities of crossover (Kβ'') and valence (Kβ 2,5 ) band X-rays relative to the primary Kβ X-ray components were extracted in a consistent way. The results were compared with the existing data obtained by proton and photon induced ionization mechanisms and theoretical predictions. The obtained results in peak relative positions and intensities were analyzed in order to study dependence on the chromium oxidation states and chromium-oxygen bond lengths in selected chromium oxides. Our results obtained by both spectrometers confirm that the linear trend observed for the valence peak relative energy shift as a function of chromium oxidation number does not depend on the experimental resolution. Experimental results for normalized intensities (i.e. relative intensities divided with the number of chromium-oxygen pairs) of crossover and valence band X-rays obtained by both spectrometers are in very good agreement, and follow exponential relationship with the average Cr-O bond lengths in corresponding chromium oxides. The observed trends in crossover and valence X-rays normalized intensities could be used to measure the average chromium-oxygen bond length in various chromium oxides, with the sum of both crossover and valence X-ray normalized intensities being the most sensitive measure.

  14. Sum rules for nuclear excitations with the Skyrme-Landau interaction

    International Nuclear Information System (INIS)

    Liu Kehfei; Luo Hongde; Ma Zhongyu; Feng Man; Shen Qingbiao

    1991-01-01

    The energy-weighted sum rules for electric, magnetic, Fermi and Gamow-Teller transitions with the Skyrme-Landau interaction are derived from the double commutators and numerically calculated in a HF + RPA formalism. As a numerical check of the Thouless theorem, our self-consistent calculations show that the calculated RPA strengths exhaust more than 85% of the sum rules in most cases. The well known non-energy-weighted sum rules for Fermi and Gamow-Teller transitions are also checked numerically. The sum rules are exhausted by more than 94% in these cases. (orig.)

  15. Simultaneous conditioning of valence and arousal.

    Science.gov (United States)

    Gawronski, Bertram; Mitchell, Derek G V

    2014-01-01

    Evaluative conditioning (EC) refers to the change in the valence of a conditioned stimulus (CS) due to its pairing with a positive or negative unconditioned stimulus (US). To the extent that core affect can be characterised by the two dimensions of valence and arousal, EC has important implications for the origin of affective responses. However, the distinction between valence and arousal is rarely considered in research on EC or conditioned responses more generally. Measuring the subjective feelings elicited by a CS, the results from two experiments showed that (1) repeated pairings of a CS with a positive or negative US of either high or low arousal led to corresponding changes in both CS valence and CS arousal, (2) changes in CS arousal, but not changes in CS valence, were significantly related to recollective memory for CS-US pairings, (3) subsequent presentations of the CS without the US reduced the conditioned valence of the CS, with conditioned arousal being less susceptible to extinction and (4) EC effects were stronger for high arousal than low arousal USs. The results indicate that the conditioning of affective responses can occur simultaneously along two independent dimensions, supporting evidence in related areas that calls for a consideration of both valence and arousal. Implications for research on EC and the acquisition of emotional dispositions are discussed.

  16. Valence instabilities in cerium intermetallics

    International Nuclear Information System (INIS)

    Dijkman, W.H.

    1982-01-01

    The primary purpose of this investigation was to study the magnetic behaviour of cerium in intermetallic compounds, that show an IV behaviour, e.g. CeSn 3 . In the progress of the investigations, it became of interest to study the effect of changes in the lattice of the IV compound by substituting La or Y for Ce, thus constituting the Cesub(1-x)Lasub(x)Sn 3 and Cesub(1-x)Ysub(x)Sn 3 quasibinary systems. A second purpose was to examine the possibility of introducing instabilities in the valency of a trivalent intermetallic cerium compound: CeIn 3 , also by La and Y-substitutions in the lattice. Measurements on the resulting Cesub(1-x)Lasub(x)In 3 and Cesub(1-x)Ysub(x)In 3 quasibinaries are described. A third purpose was to study the (gradual) transition from a trivalent cerium compound into an IV cerium compound. This was done by examining the magnetic properties of the CeInsub(x)Snsub(3-x) and CePbsub(x)Snsub(3-x) systems. Finally a new possibility was investigated: that of the occurrence of IV behaviour in CeSi 2 , CeSi, and in CeGa 2 . (Auth.)

  17. Bond charge approximation for valence electron density in elemental semiconductors

    International Nuclear Information System (INIS)

    Bashenov, V.K.; Gorbachov, V.E.; Marvakov, D.I.

    1985-07-01

    The spatial valence electron distribution in silicon and diamond is calculated in adiabatic bond charge approximation at zero temperature when bond charges have the Gaussian shape and their tensor character is taken into account. An agreement between theory and experiment has been achieved. For this purpose Xia's ionic pseudopotentials and Schulze-Unger's dielectric function are used. By two additional parameters Asub(B) and Zsub(B)sup(') we describe the spatial extent of the bond charge and local-field corrections, respectively. The parameter Zsub(B)sup(') accounts for the ratio between the Coulomb and exchange correlation interactions of the valence electrons and its silicon and diamond values have different signs. (author)

  18. Valence evaluation with approaching or withdrawing cues: directly testing valence-arousal conflict theory.

    Science.gov (United States)

    Wang, Yan Mei; Li, Ting; Li, Lin

    2017-07-19

    The valence-arousal conflict theory assumes that both valence and arousal will trigger approaching or withdrawing tendencies. It also predicts that the speed of processing emotional stimuli will depend on whether valence and arousal trigger conflicting or congruent motivational tendencies. However, most previous studies have provided evidence of the interaction between valence and arousal only, and have not provided direct proof of the interactive links between valence, arousal and motivational tendencies. The present study provides direct evidence for the relationship between approach-withdrawal tendencies and the valence-arousal conflict. In an empirical test, participants were instructed to judge the valence of emotional words after visual-spatial cues that appeared to be either approaching or withdrawing from participants. A three-way interaction (valence, arousal, and approach-withdrawal tendency) was observed such that the response time was shorter if participants responded to a negative high-arousal stimulus after a withdrawing cue, or to a positive low-arousal stimulus after an approaching cue. These findings suggest that the approach-withdrawal tendency indeed plays a crucial role in valence-arousal conflict, and that the effect depends on the congruency of valence, arousal and tendency at an early stage of processing.

  19. On triangle meshes with valence dominant vertices

    KAUST Repository

    Morvan, Jean-Marie

    2018-01-01

    We study triangulations $\\cal T$ defined on a closed disc $X$ satisfying the following condition: In the interior of $X$, the valence of all vertices of $\\cal T$ except one of them (the irregular vertex) is $6$. By using a flat singular Riemannian metric adapted to $\\cal T$, we prove a uniqueness theorem when the valence of the irregular vertex is not a multiple of $6$. Moreover, for a given integer $k >1$, we exhibit non isomorphic triangulations on $X$ with the same boundary, and with a unique irregular vertex whose valence is $6k$.

  20. On triangle meshes with valence dominant vertices

    KAUST Repository

    Morvan, Jean-Marie

    2018-02-16

    We study triangulations $\\\\cal T$ defined on a closed disc $X$ satisfying the following condition: In the interior of $X$, the valence of all vertices of $\\\\cal T$ except one of them (the irregular vertex) is $6$. By using a flat singular Riemannian metric adapted to $\\\\cal T$, we prove a uniqueness theorem when the valence of the irregular vertex is not a multiple of $6$. Moreover, for a given integer $k >1$, we exhibit non isomorphic triangulations on $X$ with the same boundary, and with a unique irregular vertex whose valence is $6k$.

  1. Sum rules and systematics for baryon magnetic moments

    International Nuclear Information System (INIS)

    Lipkin, H.J.

    1983-11-01

    The new experimental values of hyperon magnetic moments are compared with sum rules predicted from general quark models. Three difficulties encountered are not easily explained by simple models. The isovector contributions of nonstrange quarks to hyperon moments are smaller than the corresponding contribution to nucleon moments, indicating either appreciable configuration mixing in hyperon wave functions and absent in nucleons or an additional isovector contribution beyond that of valence quarks; e.g. from a pion cloud. The large magnitude of the THETA - moment may indicate that the strange quark contribution to the THETA moments is considerably larger than the value μ(Λ) predicted by simple models which have otherwise been very successful. The set of controversial values from different experiments of the Σ - moment include a value very close to -(1/2)μ(Σ + ) which would indicate that strange quarks do not contribute at all to the Σ moments. (author)

  2. Sum rules and systematics for baryon magnetic moments

    International Nuclear Information System (INIS)

    Lipkin, H.J.

    1984-01-01

    The new experimental values of hyperon magnetic moments are compared with sum rules predicted from general quark models. Three difficulties encountered are not easily explained by simple models. The isovector contributions of nonstrange quarks to hyperon moments are smaller than the corresponding contribution to nucleon moments, indicating either appreciable configuration mixing in hyperon wave functions and absent in nucleons or an additional isovector contribution beyond that of valence quarks, e.g. from a pion cloud. The large magnitude of the Ψ - moment may indicate that the strange quark contribution to the Ψ moments is considerably larger than the value μ(Λ) predicted by simple models which have otherwise been very successful. The set of controversial values from different experiments of the Σ - moment include a value very close to -1/2μ(Σ + ) which would indicate that strange quarks do not contribute at all to the Σ moments. (orig.)

  3. The Sum of the Parts

    DEFF Research Database (Denmark)

    Gross, Fridolin; Green, Sara

    2017-01-01

    Systems biologists often distance themselves from reductionist approaches and formulate their aim as understanding living systems “as a whole”. Yet, it is often unclear what kind of reductionism they have in mind, and in what sense their methodologies offer a more comprehensive approach. To addre......-up”. Specifically, we point out that system-level properties constrain lower-scale processes. Thus, large-scale modeling reveals how living systems at the ​same time ​ are ​more and ​less than the sum of the parts....

  4. Lattice sums then and now

    CERN Document Server

    Borwein, J M; McPhedran, R C

    2013-01-01

    The study of lattice sums began when early investigators wanted to go from mechanical properties of crystals to the properties of the atoms and ions from which they were built (the literature of Madelung's constant). A parallel literature was built around the optical properties of regular lattices of atoms (initiated by Lord Rayleigh, Lorentz and Lorenz). For over a century many famous scientists and mathematicians have delved into the properties of lattices, sometimes unwittingly duplicating the work of their predecessors. Here, at last, is a comprehensive overview of the substantial body of

  5. Statistical sums of strings on hyperellyptic surfaces

    International Nuclear Information System (INIS)

    Lebedev, D.; Morozov, A.

    1987-01-01

    Contributions of hyperellyptic surfaces to statistical sums of string theories are presented. Available results on hyperellyptic surface give the apportunity to check factorization of three-loop statsum. Some remarks on the vanishing statistical sum are presented

  6. Valence nucleons in self-consistent fields

    International Nuclear Information System (INIS)

    Di Toro, M.; Lomnitz-Adler, J.

    1978-01-01

    An iterative approach to determine directly the best Hartree-Fock one-body density rho is extended by expressing rho in terms of a core and a valence part and allowing for general crossings of occupied and unoccupied levels in the valence part. Results are shown for 152 Sm and a microscopic analysis of the core structure of deformed light nuclei is carried out. (author)

  7. Theory for the mixed-valence state

    International Nuclear Information System (INIS)

    Varma, C.M.

    1979-01-01

    A theory is presented which explains why mixed-valence compounds behave as two component Fermi liquids, and why TmSe orders magnetically while the other known mixed-valence compounds do not. The variation of Tsub(N) and the field Hsub(T) to obtain ferromagnetic alignment with changing Tm 2+ /Tm 3+ ratio is quantitatively explained. For Tm 2+ concentration > = 0.3, TmSe is predicted to order ferromagnetically

  8. Spectroscopic determination of valence band parameters in InP

    International Nuclear Information System (INIS)

    Lewis, R.A.; Lough, B.C.C.

    2003-01-01

    Full text: The general form of the Hamiltonian for an electron or hole in a semiconductor has been given by Luttinger. The valence band is characterised by three parameters - γ 1 , γ 2 , γ 3 -now commonly known as the Luttinger parameters. Despite many investigations there is still considerable uncertainty regarding the Luttinger parameters of InP. The situation has been reviewed by Hackenberg et al. These authors themselves sought to determine the Luttinger parameters by hot-electron luminescence and discovered that many Luttinger parameter triplets were consistent with their data. We employ a spectroscopic approach to estimating valence-band parameters in InP. Calculations have been made for both the unperturbed energy levels and the energy levels in a magnetic field of acceptor impurities in semiconductors characterised by different Luttinger parameters. We compare our recent experimental data for the transitions associated with the Zn acceptor impurity in InP in magnetic fields up to 30 T to determine the most appropriate set of valence-band parameters for InP

  9. QCD Sum Rule External Field Approach and Vacuum Susceptibilities

    Institute of Scientific and Technical Information of China (English)

    ZONG Hong-Shi; PING Jia-Lun; CHANG Chao-His; WANG Fan; ZHAO En-Guang

    2002-01-01

    Based on QCD sum rule three-point and two-point external field formulas respectively, the vector vacuumsusceptibilities are calculated at the mean-field level in the framework of the global color symmetry model. It is shownthat the above two approaches of determination of the vector vacuum susceptibility may lead to different results. Thereason of this contradiction is discussed.

  10. The Distribution of the Sum of Signed Ranks

    Science.gov (United States)

    Albright, Brian

    2012-01-01

    We describe the calculation of the distribution of the sum of signed ranks and develop an exact recursive algorithm for the distribution as well as an approximation of the distribution using the normal. The results have applications to the non-parametric Wilcoxon signed-rank test.

  11. Theory of two-photon absorption by exciton states in cubic semiconductors with degenerate valence bands

    International Nuclear Information System (INIS)

    Nguyen Ai Viet; Nguyen Toan Thang.

    1987-06-01

    The coefficient of the absorption of two polarized photons is calculated for direct band gap semiconductors with degenerate valence bands. Wannier-Mott exciton states are included in both the intermediate and final states. Numerical calculations are performed for ZnSe and are compared with Sondergeld's experimental and theoretical results. (author). 11 refs, 2 tabs

  12. Structural relations of harmonic sums and Mellin transforms up to weight w=5

    Energy Technology Data Exchange (ETDEWEB)

    Bluemlein, Johannes

    2009-01-15

    We derive the structural relations between the Mellin transforms of weighted Nielsen integrals emerging in the calculation of massless or massive single-scale quantities in QED and QCD, such as anomalous dimensions and Wilson coefficients, and other hard scattering cross sections depending on a single scale. The set of all multiple harmonic sums up to weight five cover the sums needed in the calculation of the 3-loop anomalous dimensions. The relations extend the set resulting from the quasi-shuffle product between harmonic sums studied earlier. Unlike the shuffle relations, they depend on the value of the quantities considered. Up to weight w=5, 242 nested harmonic sums contribute. In the present physical applications it is sufficient to consider the sub-set of harmonic sums not containing an index i=-1, which consists out of 69 sums. The algebraic relations reduce this set to 30 sums. Due to the structural relations a final reduction of the number of harmonic sums to 15 basic functions is obtained. These functions can be represented in terms of factorial series, supplemented by harmonic sums which are algebraically reducible. Complete analytic representations are given for these 15 meromorphic functions in the complex plane deriving their asymptotic- and recursion relations. A general outline is presented on the way nested harmonic sums and multiple zeta values emerge in higher order calculations of zero- and single scale quantities. (orig.)

  13. Orbital momentum distribution and binding energies for the complete valence shell of molecular bromine

    International Nuclear Information System (INIS)

    Frost, L.; Grisogono, A.M.; Weigold, E.

    1987-08-01

    The binding energy spectrum of Br 2 has been recorded in both the outer and inner valence regions using electron momentum spectroscopy. The measurements are compared with the results of several Green's function calculations using different approximations and based on both polarized and unpolarized wave functions. The inner valence region, observed for the first time, is found to exhibit complex structure that is shown to be due to many-body effects, thus indicating a breakdown of the simple MO picture for ionization in this region. Momentum distributions for the three outer valence orbitals are also measured and compared with spherically averaged calculations using the target Hartree-Fock and plane wave impulse approximations. The effect of polarization functions in the basis set is investigated. Orbital density maps in both momentum and position space have been calculated and compared with the experimental measurements

  14. Orbital momentum distributions and binding energies for the complete valence shell of molecular iodine

    International Nuclear Information System (INIS)

    Grisogono, A.M.; Pascual, R.; Weigold, E.

    1988-03-01

    The complete valence shell binding energy spectrum (8-43eV) of I 2 has been measured by using electron momentum spectroscopy at 1000eV. The complete inner valence region, corresponding to ionization from the 10 σ u and 10 σ g orbitals, has been measured for the first time and shows extensive splitting of the ionization strength due to electron correlation effects in the ion. Many-body calculations using the Green's function method have been carried out and are compared with the data. Momentum distributions, measured in both the outer and inner valence regions, are compared with those given by SCF orbital wave functions calculated with a number of different basis sets. Computed orbital position and momentum density maps for oriented I 2 molecules are discussed in comparison with the measured and calculated spherically averaged momentum distributions

  15. [Emotional valence of words in schizophrenia].

    Science.gov (United States)

    Jalenques, I; Enjolras, J; Izaute, M

    2013-06-01

    Emotion recognition is a domain in which deficits have been reported in schizophrenia. A number of emotion classification studies have indicated that emotion processing deficits in schizophrenia are more pronounced for negative affects. Given the difficulty of developing material suitable for the study of these emotional deficits, it would be interesting to examine whether patients suffering from schizophrenia are responsive to positively and negatively charged emotion-related words that could be used within the context of remediation strategies. The emotional perception of words was examined in a clinical experiment involving schizophrenia patients. This emotional perception was expressed by the patients in terms of the valence associated with the words. In the present study, we investigated whether schizophrenia patients would assign the same negative and positive valences to words as healthy individuals. Twenty volunteer, clinically stable, outpatients from the Psychiatric Service of the University Hospital of Clermont-Ferrand were recruited. Diagnoses were based on DSM-IV criteria. Global psychiatric symptoms were assessed using the Positive and Negative Symptoms Scale (PANSS). The patients had to evaluate the emotional valence of a set of 300 words on a 5-point scale ranging from "very unpleasant" to "very pleasant". . The collected results were compared with those obtained by Bonin et al. (2003) [13] from 97 University students. Correlational analyses of the two studies revealed that the emotional valences were highly correlated, i.e. the schizophrenia patients estimated very similar emotional valences. More precisely, it was possible to examine three separate sets of 100 words each (positive words, neutral words and negative words). The positive words that were evaluated were the more positive words from the norms collected by Bonin et al. (2003) [13], and the negative words were the more negative examples taken from these norms. The neutral words

  16. Generalized oscillator strengths for some higher valence-shell excitations of krypton atom

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The valence-shell excitations of krypton atom have been investigated by fast electron impact with an angle-resolved electron-energy-loss spectrometer. The generalized oscillator strengths for some higher mixed valence-shell excitations in 4d, 4f, 5p, 5d, 6s, 6p, 7s ← 4p of krypton atom have been determined. Their profiles are discussed, and the generalized oscillator strengths for the electric monopole and quadrupole excitations in 5p ← 4p are compared with the calculations of Amusia et al. (Phys. Rev. A 67 022703 (2003)). The differences between the experimental results and theoretical calculations show that more studies are needed.

  17. Relaxation and cross section effects in valence band photoemission spectroscopy

    International Nuclear Information System (INIS)

    McFeely, F.R.

    1976-09-01

    Various problems relating to the interpretation of valence band x-ray photoemission (XPS) spectra of solids are discussed. The experiments and calculations reported herein deal with the following questions: (1) To what extent do many-body effects manifest themselves in an XPS valence band spectrum, and thus invalidate a direct comparison between the photoemission energy distribution, I(E), and the density of states, N(E), calculated on the basis of ground-state one-electron theory. (2) The effect of the binding-energy-dependent photoemission cross section on I(E) at XPS energies. (3) In favorable cases indicated by (1) and (2) we examine the effect of the interaction of the crystal field with the apparent spin-orbit splittings of core levels observed in XPS spectra. (4) The use of tight binding band structure calculations to parameterize the electronic band structure from XPS and other data is described. (5) The use of high energy angle-resolved photoemission on oriented single crystals to gain orbital symmetry information is discussed. (6) The evolution of the shape of the photoemission energy distribution (of polycrystalline Cu) as a function of photon energy from 50 less than or equal h ω less than or equal 175 is discussed

  18. Valence band electronic structure of Pd based ternary chalcogenide superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Lohani, H. [Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005 (India); Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400085 (India); Mishra, P. [Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005 (India); Goyal, R.; Awana, V.P.S. [National Physical Laboratory(CSIR), Dr. K. S. Krishnan Road, New Delhi 110012 (India); Sekhar, B.R., E-mail: sekhar@iopb.res.in [Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005 (India); Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400085 (India)

    2016-12-15

    Highlights: • VB Photoemission study and DFT calculations on Pd based ternary superconductors are presented. • Nb{sub 2}Pd{sub 0.95}S{sub 5} shows a temperature dependent pseudogap. • VB spectral features of ternary superconductors are correlated to their structural geometry. - Abstract: We present a comparative study of the valence band electronic structure of Pd based ternary chalcogenide superconductors Nb{sub 2}Pd{sub 0.95}S{sub 5}, Ta{sub 2}Pd{sub 0.97}S{sub 6} and Ta{sub 2}Pd{sub 0.97}Te{sub 6} using experimental photoemission spectroscopy and density functional based theoretical calculations. We observe a qualitatively similarity between valence band (VB) spectra of Nb{sub 2}Pd{sub 0.95}S{sub 5} and Ta{sub 2}Pd{sub 0.97}S{sub 6}. Further, we find a pseudogap feature in Nb{sub 2}Pd{sub 0.95}S{sub 5} at low temperature, unlike other two compounds. We have correlated the structural geometry with the differences in VB spectra of these compounds. The different atomic packing in these compounds could vary the strength of inter-orbital hybridization among various atoms which leads to difference in their electronic structure as clearly observed in our DOS calculations.

  19. Importance-truncated shell model for multi-shell valence spaces

    Energy Technology Data Exchange (ETDEWEB)

    Stumpf, Christina; Vobig, Klaus; Roth, Robert [Institut fuer Kernphysik, TU Darmstadt (Germany)

    2016-07-01

    The valence-space shell model is one of the work horses in nuclear structure theory. In traditional applications, shell-model calculations are carried out using effective interactions constructed in a phenomenological framework for rather small valence spaces, typically spanned by one major shell. We improve on this traditional approach addressing two main aspects. First, we use new effective interactions derived in an ab initio approach and, thus, establish a connection to the underlying nuclear interaction providing access to single- and multi-shell valence spaces. Second, we extend the shell model to larger valence spaces by applying an importance-truncation scheme based on a perturbative importance measure. In this way, we reduce the model space to the relevant basis states for the description of a few target eigenstates and solve the eigenvalue problem in this physics-driven truncated model space. In particular multi-shell valence spaces are not tractable otherwise. We combine the importance-truncated shell model with refined extrapolation schemes to approximately recover the exact result. We present first results obtained in the importance-truncated shell model with the newly derived ab initio effective interactions for multi-shell valence spaces, e.g., the sdpf shell.

  20. Convergence problems of Coulomb and multipole sums in crystals

    International Nuclear Information System (INIS)

    Kholopov, Evgenii V

    2004-01-01

    Different ways of calculating Coulomb and dipole sums over crystal lattices are analyzed comparatively. It is shown that the currently alleged disagreement between various approaches originates in ignoring the requirement for the self-consistency of surface conditions, which are of fundamental importance due to the long-range nature of the bulk interactions that these sums describe. This is especially true of surfaces arising when direct sums for infinite translation-invariant structures are truncated. The charge conditions for actual surfaces being self-consistently adjusted to the bulk state are formally the same as those on the truncation surface, consistent with the concept of the thermodynamic limit for the bulk-state absolute equilibrium and with the fact that the surface energy contribution in this case is, naturally, statistically small compared to the bulk contribution. Two-point multipole expansions are briefly discussed, and the problems associated with the boundary of their convergence circle are pointed out. (reviews of topical problems)

  1. Magnetic susceptibility and M1 transitions in /sup 208/Pb. [Sum rules

    Energy Technology Data Exchange (ETDEWEB)

    Traini, M; Lipparini, E; Orlandini, G; Stringari, S [Dipartimento di Matematica e Fisica, Universita di Trento, Italy

    1979-04-16

    M1 transitions in /sup 208/Pb are studied by evaluating energy-weighted and inverse energy-weighted sum-rules. The role of the nuclear interaction is widely discussed. It is shown that the nuclear potential increases the energy-weighted sum rule and lowers the inverse energy-weighted sum rule, with respect to the prediction of the pure shell model. Values of strengths and excitation energies are compared with experimental results and other theoretical calculations.

  2. Decoding emotional valence from electroencephalographic rhythmic activity.

    Science.gov (United States)

    Celikkanat, Hande; Moriya, Hiroki; Ogawa, Takeshi; Kauppi, Jukka-Pekka; Kawanabe, Motoaki; Hyvarinen, Aapo

    2017-07-01

    We attempt to decode emotional valence from electroencephalographic rhythmic activity in a naturalistic setting. We employ a data-driven method developed in a previous study, Spectral Linear Discriminant Analysis, to discover the relationships between the classification task and independent neuronal sources, optimally utilizing multiple frequency bands. A detailed investigation of the classifier provides insight into the neuronal sources related with emotional valence, and the individual differences of the subjects in processing emotions. Our findings show: (1) sources whose locations are similar across subjects are consistently involved in emotional responses, with the involvement of parietal sources being especially significant, and (2) even though the locations of the involved neuronal sources are consistent, subjects can display highly varying degrees of valence-related EEG activity in the sources.

  3. Sum rules for quasifree scattering of hadrons

    Science.gov (United States)

    Peterson, R. J.

    2018-02-01

    The areas d σ /d Ω of fitted quasifree scattering peaks from bound nucleons for continuum hadron-nucleus spectra measuring d2σ /d Ω d ω are converted to sum rules akin to the Coulomb sums familiar from continuum electron scattering spectra from nuclear charge. Hadronic spectra with or without charge exchange of the beam are considered. These sums are compared to the simple expectations of a nonrelativistic Fermi gas, including a Pauli blocking factor. For scattering without charge exchange, the hadronic sums are below this expectation, as also observed with Coulomb sums. For charge exchange spectra, the sums are near or above the simple expectation, with larger uncertainties. The strong role of hadron-nucleon in-medium total cross sections is noted from use of the Glauber model.

  4. Emotions and false memories: valence or arousal?

    Science.gov (United States)

    Corson, Yves; Verrier, Nadège

    2007-03-01

    The effects of mood on false memories have not been studied systematically until recently. Some results seem to indicate that negative mood may reduce false recall and thus suggest an influence of emotional valence on false memory. The present research tested the effects of both valence and arousal on recall and recognition and indicates that the effect is actually due to arousal. In fact, whether participants' mood is positive, negative, or neutral, false memories are significantly more frequent under conditions of high arousal than under conditions of low arousal.

  5. Extremum uncertainty product and sum states

    Energy Technology Data Exchange (ETDEWEB)

    Mehta, C L; Kumar, S [Indian Inst. of Tech., New Delhi. Dept. of Physics

    1978-01-01

    The extremum product states and sum states of the uncertainties in non-commuting observables have been examined. These are illustrated by two specific examples of harmonic oscillator and the angular momentum states. It shows that the coherent states of the harmonic oscillator are characterized by the minimum uncertainty sum <(..delta..q)/sup 2/>+<(..delta..p)/sup 2/>. The extremum values of the sums and products of the uncertainties of the components of the angular momentum are also obtained.

  6. Decompounding random sums: A nonparametric approach

    DEFF Research Database (Denmark)

    Hansen, Martin Bøgsted; Pitts, Susan M.

    Observations from sums of random variables with a random number of summands, known as random, compound or stopped sums arise within many areas of engineering and science. Quite often it is desirable to infer properties of the distribution of the terms in the random sum. In the present paper we...... review a number of applications and consider the nonlinear inverse problem of inferring the cumulative distribution function of the components in the random sum. We review the existing literature on non-parametric approaches to the problem. The models amenable to the analysis are generalized considerably...

  7. Standardization of I-125. Sum-Peak Coincidence Counting

    International Nuclear Information System (INIS)

    Grau Carles, A.; Grau Malonda, A.

    2011-01-01

    I-125 is a nuclide which presents difficulties for standardization. The sum-peak method is one of the procedures used to standardize this radionuclide. Initially NaI (Tl)detectors and then the semiconductor detectors with higher resolution have been used.This paper describes the different methods based on the sum-peak procedure and the different expressions used to calculate the activity are deduced. We describe a general procedure for obtaining all of the above equations and many more. We analyze the influence of uncertainties in the used parameters in the uncertainty of the activity. We give a complete example of the transmission of uncertainty and the effects of correlations in the uncertainty of the activity of the sample. High-resolution spectra show an unresolved doublet of 62.0 keV and 62.8 keV. The paper presents two approaches to solve this problem. One is based on the calculation of area ratio and the sum of peak areas obtained from atomic and nuclear data, in the other we modify the equations so that the sum of the peak areas doublet, rather than its components, is present. (Author) 19 refs.

  8. Standardization of I-125. Sum-Peak Coincidence Counting

    Energy Technology Data Exchange (ETDEWEB)

    Grau Carles, A.; Grau Malonda, A.

    2011-07-01

    I-125 is a nuclide which presents difficulties for standardization. The sum-peak method is one of the procedures used to standardize this radionuclide. Initially NaI (Tl)detectors and then the semiconductor detectors with higher resolution have been used.This paper describes the different methods based on the sum-peak procedure and the different expressions used to calculate the activity are deduced. We describe a general procedure for obtaining all of the above equations and many more. We analyze the influence of uncertainties in the used parameters in the uncertainty of the activity. We give a complete example of the transmission of uncertainty and the effects of correlations in the uncertainty of the activity of the sample. High-resolution spectra show an unresolved doublet of 62.0 keV and 62.8 keV. The paper presents two approaches to solve this problem. One is based on the calculation of area ratio and the sum of peak areas obtained from atomic and nuclear data, in the other we modify the equations so that the sum of the peak areas doublet, rather than its components, is present. (Author) 19 refs.

  9. Radiative E1-decay of charmonium 1P1 level within sum rules of quantum chromodynamics

    International Nuclear Information System (INIS)

    Martynenko, A.P.

    1991-01-01

    Analysis of radiative decay of 1 P 1 → 1 S 0 + γ charmonium within sum rules of quantum chromodynamics was conducted. The sum rule, taking account of gluon exponential correction, was obtained, and width of Χ → η c + γ decay was calculated

  10. TREND: a program using cumulative sum methods to detect long-term trends in data

    International Nuclear Information System (INIS)

    Cranston, R.J.; Dunbar, R.M.; Jarvis, R.G.

    1976-01-01

    TREND is a computer program, in FORTRAN, to investigate data for long-term trends that are masked by short-term statistical fluctuations. To do this, it calculates and plots the cumulative sum of deviations from a chosen mean. As a further aid to diagnosis, the procedure can be repeated with a summation of the cumulative sum itself. (author)

  11. Double-valence-fluctuating molecules and superconductivity

    International Nuclear Information System (INIS)

    Hirsch, J.E.; Scalapino, D.J.

    1985-01-01

    We discuss the possibility of ''double-valence-fluctuating'' molecules, having two ground-state configurations differing by two electrons. We propose a possible realization of such a molecule, and experimental ways to look for it. We argue that a weakly coupled array of such molecules should give rise to a strong-coupling Shafroth-Blatt-Butler superconductor, with a high transition temperature

  12. NEVER forget: negative emotional valence enhances recapitulation.

    Science.gov (United States)

    Bowen, Holly J; Kark, Sarah M; Kensinger, Elizabeth A

    2017-07-10

    A hallmark feature of episodic memory is that of "mental time travel," whereby an individual feels they have returned to a prior moment in time. Cognitive and behavioral neuroscience methods have revealed a neurobiological counterpart: Successful retrieval often is associated with reactivation of a prior brain state. We review the emerging literature on memory reactivation and recapitulation, and we describe evidence for the effects of emotion on these processes. Based on this review, we propose a new model: Negative Emotional Valence Enhances Recapitulation (NEVER). This model diverges from existing models of emotional memory in three key ways. First, it underscores the effects of emotion during retrieval. Second, it stresses the importance of sensory processing to emotional memory. Third, it emphasizes how emotional valence - whether an event is negative or positive - affects the way that information is remembered. The model specifically proposes that, as compared to positive events, negative events both trigger increased encoding of sensory detail and elicit a closer resemblance between the sensory encoding signature and the sensory retrieval signature. The model also proposes that negative valence enhances the reactivation and storage of sensory details over offline periods, leading to a greater divergence between the sensory recapitulation of negative and positive memories over time. Importantly, the model proposes that these valence-based differences occur even when events are equated for arousal, thus rendering an exclusively arousal-based theory of emotional memory insufficient. We conclude by discussing implications of the model and suggesting directions for future research to test the tenets of the model.

  13. Structure, magnetism, and theoretical study of a mixed-valence Co(II)3Co(III)4 heptanuclear wheel: lack of SMM behavior despite negative magnetic anisotropy.

    Science.gov (United States)

    Chibotaru, Liviu F; Ungur, Liviu; Aronica, Christophe; Elmoll, Hani; Pilet, Guillaume; Luneau, Dominique

    2008-09-17

    A mixed-valence Co(II)/Co(III) heptanuclear wheel [Co(II)3Co(III)4(L)6(MeO)6] (LH2 = 1,1,1-trifluoro-7-hydroxy-4-methyl-5-aza-hept-3-en-2-one) has been synthesized and its crystal structure determined using single-crystal X-ray diffraction. The valence state of each cobalt ion was established by bond valence sum calculations. Studies of the temperature dependence of the magnetic susceptibility and the field dependence of the magnetization evidence ferromagnetic interactions within the compound. In order to understand the magnetic properties of this Co7 wheel, we performed ab initio calculations for each cobalt fragment at the CASSCF/CASPT2 level, including spin-orbit coupling effects within the SO-RASSI approach. The four Co(III) ions were found to be diamagnetic and to give a significant temperature-independent paramagnetic contribution to the susceptibility. The spin-orbit coupling on the three Co(II) sites leads to separations of approximately 200 cm(-1) between the ground and excited Kramers doublets, placing the Co7 wheel into a weak-exchange limit in which the lowest electronic states are adequately described by the anisotropic exchange interaction between the lowest Kramers doublets on Co(II) sites. Simulation of the exchange interaction was done within the Lines model, keeping the fully ab initio treatment of magnetic anisotropy effects on individual cobalt fragments using a recently developed methodology. A good description of the susceptibility and magnetization was obtained for nearest-neighbor (J1) and next-nearest-neighbor (J2) exchange parameters (1.5 and 5.5 cm(-1), respectively). The strong ferromagnetic interaction between distant cobalt ions arises as a result of low electron-promotion energies in the exchange bridges containing Co(III) ions. The calculations showed a large value of the magnetization along the main magnetic axis (10.1 mu(B)), which is a combined effect of the ferromagnetic exchange interaction and negative magnetic anisotropy on

  14. Valence coordinate contributions to zero-point energy shifts due to hydrogen isotope substitutions

    International Nuclear Information System (INIS)

    Oi, Takao; Ishida, Takanobu

    1986-01-01

    The orthogonal approximation method for the zero-point energy (ZPE) developed previously has been applied to analyze the shifts in the ZPE, δ(ZPE), due to monodeuterium substitutions in methane, ethylene, ethane and benzene in terms of elements of F and G matrices. The δ(ZPE) can be expressed with a reasonable precision as a sum of contributions of individual valence coordinates and correction terms consisting of the first-order interactions between the coordinates. A further refinement in the precision is achieved by a set of small number of second-order terms, which can be estimated by a simple procedure. (author)

  15. Some Finite Sums Involving Generalized Fibonacci and Lucas Numbers

    Directory of Open Access Journals (Sweden)

    E. Kılıç

    2011-01-01

    Full Text Available By considering Melham's sums (Melham, 2004, we compute various more general nonalternating sums, alternating sums, and sums that alternate according to (−12+1 involving the generalized Fibonacci and Lucas numbers.

  16. Where Does Latin "Sum" Come From?

    Science.gov (United States)

    Nyman, Martti A.

    1977-01-01

    The derivation of Latin "sum,""es(s),""est" from Indo-European "esmi,""est,""esti" involves methodological problems. It is claimed here that the development of "sum" from "esmi" is related to the origin of the variation "est-st" (less than"esti"). The study is primarily concerned with this process, but chronological suggestions are also made. (CHK)

  17. Compound sums and their applications in finance

    NARCIS (Netherlands)

    R. Helmers (Roelof); B. Tarigan

    2003-01-01

    textabstractCompound sums arise frequently in insurance (total claim size in a portfolio) and in accountancy (total error amount in audit populations). As the normal approximation for compound sums usually performs very badly, one may look for better methods for approximating the distribution of a

  18. Gauss Sum Factorization with Cold Atoms

    International Nuclear Information System (INIS)

    Gilowski, M.; Wendrich, T.; Mueller, T.; Ertmer, W.; Rasel, E. M.; Jentsch, Ch.; Schleich, W. P.

    2008-01-01

    We report the first implementation of a Gauss sum factorization algorithm by an internal state Ramsey interferometer using cold atoms. A sequence of appropriately designed light pulses interacts with an ensemble of cold rubidium atoms. The final population in the involved atomic levels determines a Gauss sum. With this technique we factor the number N=263193

  19. Shapley Value for Constant-sum Games

    NARCIS (Netherlands)

    Khmelnitskaya, A.B.

    2002-01-01

    It is proved that Young's axiomatization for the Shapley value by marginalism, efficiency, and symmetry is still valid for the Shapley value defined on the class of nonnegative constant-sum games and on the entire class of constant-sum games as well. To support an interest to study the class of

  20. Superconvergent sum rules for the normal reflectivity

    International Nuclear Information System (INIS)

    Furuya, K.; Zimerman, A.H.; Villani, A.

    1976-05-01

    Families of superconvergent relations for the normal reflectivity function are written. Sum rules connecting the difference of phases of the reflectivities of two materials are also considered. Finally superconvergence relations and sum rules for magneto-reflectivity in the Faraday and Voigt regimes are also studied

  1. Reducing the negative valence of stressful memories through emotionally valenced, modality-specific tasks

    NARCIS (Netherlands)

    Tadmor, Avia; McNally, Richard J; Engelhard, Iris M

    2016-01-01

    BACKGROUND AND OBJECTIVES: People who perform a cognitively demanding secondary task while recalling a distressing memory often experience the memory as less emotional, vivid, or accurate during subsequent recollections. In this experiment, we tested whether the emotional valence (positive versus

  2. Sums and products of sets and estimates of rational trigonometric sums in fields of prime order

    Energy Technology Data Exchange (ETDEWEB)

    Garaev, Mubaris Z [National Autonomous University of Mexico, Institute of Mathematics (Mexico)

    2010-11-16

    This paper is a survey of main results on the problem of sums and products of sets in fields of prime order and their applications to estimates of rational trigonometric sums. Bibliography: 85 titles.

  3. Current algebra sum rules for Reggeons

    CERN Document Server

    Carlitz, R

    1972-01-01

    The interplay between the constraints of chiral SU/sub 2/*SU/sub 2/ symmetry and Regge asymptotic behaviour is investigated. The author reviews the derivation of various current algebra sum rules in a study of the reaction pi + alpha to pi + beta . These sum rules imply that all particles may be classified in multiplets of SU/sub 2/*SU/sub 2/ and that each of these multiplets may contain linear combinations of an infinite number of physical states. Extending his study to the reaction pi + alpha to pi + pi + beta , he derives new sum rules involving commutators of the axial charge with the reggeon coupling matrices of the rho and f Regge trajectories. Some applications of these new sum rules are noted, and the general utility of these and related sum rules is discussed. (17 refs).

  4. Study of QCD medium by sum rules

    Energy Technology Data Exchange (ETDEWEB)

    Mallik, S [Saha Institute of Nuclear Physics, Calcutta (India)

    1998-08-01

    Though it has no analogue in condensed matter physics, the thermal QCD sum rules can, nevertheless, answer questions of condensed matter type about the QCD medium. The ingredients needed to write such sum rules, viz. the operator product expansion and the spectral representation at finite temperature, are reviewed in detail. The sum rules are then actually written for the case of correlation function of two vector currents. Collecting information on the thermal average of the higher dimension operators from other sources, we evaluate these sum rules for the temperature dependent {rho}-meson parameters. Possibility of extracting more information from the combined set of all sum rules from different correlation functions is also discussed. (author) 30 refs., 2 figs.

  5. Coloring sums of extensions of certain graphs

    Directory of Open Access Journals (Sweden)

    Johan Kok

    2017-12-01

    Full Text Available We recall that the minimum number of colors that allow a proper coloring of graph $G$ is called the chromatic number of $G$ and denoted $\\chi(G$. Motivated by the introduction of the concept of the $b$-chromatic sum of a graph the concept of $\\chi'$-chromatic sum and $\\chi^+$-chromatic sum are introduced in this paper. The extended graph $G^x$ of a graph $G$ was recently introduced for certain regular graphs. This paper furthers the concepts of $\\chi'$-chromatic sum and $\\chi^+$-chromatic sum to extended paths and cycles. Bipartite graphs also receive some attention. The paper concludes with patterned structured graphs. These last said graphs are typically found in chemical and biological structures.

  6. Finite temperature QCD sum rule and the ρ-meson

    International Nuclear Information System (INIS)

    Liu Jueping; Jin Yaping

    1995-01-01

    The contributions from the three-gluon condensates to the finite temperature QCD sum rule for the ρ-meson are calculated, and then the dependence of the properties of the ρ-meson upon temperature is investigated in a string model of condensates. The results show that the parameters characterizing the properties of the ρ-meson change noticeably when the temperature closes to the critical temperature of the condensates, and if the critical temperatures of condensates are the same

  7. A New Sum Analogous to Gauss Sums and Its Fourth Power Mean

    Directory of Open Access Journals (Sweden)

    Shaofeng Ru

    2014-01-01

    Full Text Available The main purpose of this paper is to use the analytic methods and the properties of Gauss sums to study the computational problem of one kind of new sum analogous to Gauss sums and give an interesting fourth power mean and a sharp upper bound estimate for it.

  8. Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets

    DEFF Research Database (Denmark)

    Oddershede, Jens; Ogilvie, John F.; Sauer, Stephan P. A.

    2017-01-01

    Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases, but that the conver......Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases......, but that the convergence towards the final results with increasing excitation energies included in the sum over states is slower in the basis-set cases when we use the best basis. We argue also that this conclusion most likely holds also for larger atoms or molecules....

  9. Valence-Dependent Belief Updating: Computational Validation

    Directory of Open Access Journals (Sweden)

    Bojana Kuzmanovic

    2017-06-01

    Full Text Available People tend to update beliefs about their future outcomes in a valence-dependent way: they are likely to incorporate good news and to neglect bad news. However, belief formation is a complex process which depends not only on motivational factors such as the desire for favorable conclusions, but also on multiple cognitive variables such as prior beliefs, knowledge about personal vulnerabilities and resources, and the size of the probabilities and estimation errors. Thus, we applied computational modeling in order to test for valence-induced biases in updating while formally controlling for relevant cognitive factors. We compared biased and unbiased Bayesian models of belief updating, and specified alternative models based on reinforcement learning. The experiment consisted of 80 trials with 80 different adverse future life events. In each trial, participants estimated the base rate of one of these events and estimated their own risk of experiencing the event before and after being confronted with the actual base rate. Belief updates corresponded to the difference between the two self-risk estimates. Valence-dependent updating was assessed by comparing trials with good news (better-than-expected base rates with trials with bad news (worse-than-expected base rates. After receiving bad relative to good news, participants' updates were smaller and deviated more strongly from rational Bayesian predictions, indicating a valence-induced bias. Model comparison revealed that the biased (i.e., optimistic Bayesian model of belief updating better accounted for data than the unbiased (i.e., rational Bayesian model, confirming that the valence of the new information influenced the amount of updating. Moreover, alternative computational modeling based on reinforcement learning demonstrated higher learning rates for good than for bad news, as well as a moderating role of personal knowledge. Finally, in this specific experimental context, the approach based on

  10. Zero-Sum Flows in Designs

    International Nuclear Information System (INIS)

    Akbari, S.; Khosrovshahi, G.B.; Mofidi, A.

    2010-07-01

    Let D be a t-(v, k, λ) design and let N i (D), for 1 ≤ i ≤ t, be the higher incidence matrix of D, a (0, 1)-matrix of size (v/i) x b, where b is the number of blocks of D. A zero-sum flow of D is a nowhere-zero real vector in the null space of N 1 (D). A zero-sum k-flow of D is a zero-sum flow with values in {±,...,±(k-1)}. In this paper we show that every non-symmetric design admits an integral zero-sum flow, and consequently we conjecture that every non-symmetric design admits a zero-sum 5-flow. Similarly, the definition of zero-sum flow can be extended to N i (D), 1 ≤ i ≤ t. Let D = t-(v,k, (v-t/k-t)) be the complete design. We conjecture that N t (D) admits a zero-sum 3-flow and prove this conjecture for t = 2. (author)

  11. Sums over geometries and improvements on the mean field approximation

    International Nuclear Information System (INIS)

    Sacksteder, Vincent E. IV

    2007-01-01

    The saddle points of a Lagrangian due to Efetov are analyzed. This Lagrangian was originally proposed as a tool for calculating systematic corrections to the Bethe approximation, a mean-field approximation which is important in statistical mechanics, glasses, coding theory, and combinatorial optimization. Detailed analysis shows that the trivial saddle point generates a sum over geometries reminiscent of dynamically triangulated quantum gravity, which suggests new possibilities to design sums over geometries for the specific purpose of obtaining improved mean-field approximations to D-dimensional theories. In the case of the Efetov theory, the dominant geometries are locally treelike, and the sum over geometries diverges in a way that is similar to quantum gravity's divergence when all topologies are included. Expertise from the field of dynamically triangulated quantum gravity about sums over geometries may be able to remedy these defects and fulfill the Efetov theory's original promise. The other saddle points of the Efetov Lagrangian are also analyzed; the Hessian at these points is nonnormal and pseudo-Hermitian, which is unusual for bosonic theories. The standard formula for Gaussian integrals is generalized to nonnormal kernels

  12. A study of the valence shell photoelectron and photoabsorption spectra of CF3SF5

    International Nuclear Information System (INIS)

    Holland, D M P; Shaw, D A; Walker, I C; McEwen, I J; Apra, E; Guest, M F

    2005-01-01

    The outer valence shell photoelectron spectrum of CF 3 SF 5 has been studied experimentally and theoretically. Synchrotron radiation has been used to record angle-resolved outer valence shell photoelectron spectra of CF 3 SF 5 in the photon energy range 18-60 eV. These spectra have allowed photoelectron asymmetry parameters and branching ratios to be derived. The Outer Valence Green's Function approach has been employed to calculate the molecular orbital configuration and associated binding energies. A charge distribution analysis has also been obtained. Assignments have been proposed for the peaks observed in the photoelectron spectrum. The absolute photoabsorption cross section of CF 3 SF 5 has been measured from threshold to 40 eV, and strongly resembles that of SF 6 . Assignments, involving intravalence transitions, have been proposed for some of the principal features appearing in the photoabsorption spectrum of CF 3 SF 5

  13. Electronic structures and valence band splittings of transition metals doped GaNs

    International Nuclear Information System (INIS)

    Lee, Seung-Cheol; Lee, Kwang-Ryeol; Lee, Kyu-Hwan

    2007-01-01

    For a practical viewpoint, presence of spin splitting of valence band in host semiconductors by the doping of transition metal (TM) ions is an essential property when designing a diluted magnetic semiconductors (DMS) material. The first principle calculations were performed on the electronic and magnetic structure of 3d transition metal doped GaN. V, Cr, and Mn doped GaNs could not be candidates for DMS materials since most of their magnetic moments is concentrated on the TM ions and the splittings of valence band were negligible. In the cases of Fe, Co, Ni, and Cu doped GaNs, on the contrary, long-ranged spin splitting of valence band was found, which could be candidates for DMS materials

  14. fK /f{pi} in Full QCD with Domain Wall Valence Quarks

    Energy Technology Data Exchange (ETDEWEB)

    Silas Beane; Paulo Bedaque; Konstantinos Orginos; Martin Savage

    2007-05-01

    We compute the ratio of pseudoscalar decay constants f{sub K}/f{sub {pi}} using domain-wall valence quarks and rooted improved Kogut-Susskind sea quarks. By employing continuum chiral perturbation theory, we extract the Gasser-Leutwyler low-energy constant L{sub 5}, and extrapolate f{sub K}/f{sub {pi}} to the physical point. We find: f{sub K}/f{sub {pi}} = 1.218 {+-} 0.002{sub -0.024}{sup +0.011} where the first error is statistical and the second error is an estimate of the systematic due to chiral extrapolation and fitting procedures. This value agrees within the uncertainties with the determination by the MILC collaboration, calculated using Kogut-Susskind valence quarks, indicating that systematic errors arising from the choice of lattice valence quark are small.

  15. Spin--orbit configuration-interaction study of valence and Rydberg states of LiBe

    International Nuclear Information System (INIS)

    Marino, M.M.; Ermler, W.C.; Kern, C.W.; Bondybey, V.E.

    1992-01-01

    Ab initio spin--orbit full configuration-interaction calculations in the context of relativistic effective core potentials are reported for the weakly bound metal dimer LiBe, a three-valence-electron system. The effects of basis set on the energies of valence and Rydberg states of the cluster are discussed, as are the effects of configuration space selection on the energy of the latter states. Results at the dissociative limit are compared to the experimental atomic spectra. Potential-energy curves and spectroscopic constants are presented for the ground state and fourteen excited states, which includes the Li and Be 2p valence states, the Li 3s, 3p, 3d, and 4s Rydberg states, as well as three low-lying states of the molecular cation

  16. Valence band variation in Si (110) nanowire induced by a covered insulator

    International Nuclear Information System (INIS)

    Hong-Hua, Xu; Xiao-Yan, Liu; Yu-Hui, He; Gang, Du; Ru-Qi, Han; Jin-Feng, Kang; Chun, Fan; Ai-Dong, Sun

    2010-01-01

    In this work, we investigate strain effects induced by the deposition of gate dielectrics on the valence band structures in Si (110) nanowire via the simulation of strain distribution and the calculation of a generalized 6×6k·p strained valence band. The nanowire is surrounded by the gate dielectric. Our simulation indicates that the strain of the amorphous SiO 2 insulator is negligible without considering temperature factors. On the other hand, the thermal residual strain in a nanowire with amorphous SiO 2 insulator which has negligible lattice misfit strain pushes the valence subbands upwards by chemical vapour deposition and downwards by thermal oxidation treatment. In contrast with the strain of the amorphous SiO 2 insulator, the strain of the HfO 2 gate insulator in Si (110) nanowire pushes the valence subbands upwards remarkably. The thermal residual strain by HfO 2 insulator contributes to the up-shifting tendency. Our simulation results for valence band shifting and warping in Si nanowires can provide useful guidance for further nanowire device design. (classical areas of phenomenology)

  17. Valence force fields and the lattice dynamics of beryllium oxide

    International Nuclear Information System (INIS)

    Ramani, R.; Mani, K.K.; Singh, R.P.

    1976-01-01

    The lattice dynamics of beryllium oxide have been studied using a rigid-ion model, with short-range forces represented by a valence force field. Various existing calculations on group-IV elements using such a field have been examined as a prelude to transference of force constants from diamond to beryllium oxide. The effects of ionicity on the force constants have been included in the form of scale factors. It is shown that no satisfactory fit to the long-wavelength data on BeO can be found with transferred force constants. However, adequate least-squares fits can be found both with four- and six-parameter valence force fields, the discrepancy with experiment being large only for one optical mode at the Brillouin-zone center. Dispersion curves along Δ and Σ are presented and are in fair agreement with experiment, deviations arising essentially from the quality of the fit to the long-wavelength data. The bond-bending interactions are found to play a significant role and arguments have been presented to show that the inclusion of further angle-angle interactions would yield a very satisfactory picture of the dynamics

  18. Pion and kaon valence-quark parton quasidistributions

    Science.gov (United States)

    Xu, Shu-Sheng; Chang, Lei; Roberts, Craig D.; Zong, Hong-Shi

    2018-05-01

    Algebraic Ansätze for the Poincaré-covariant Bethe-Salpeter wave functions of the pion and kaon are used to calculate their light-front wave functions, parton distribution amplitudes, parton quasidistribution amplitudes, valence parton distribution functions, and parton quasidistribution functions (PqDFs). The light-front wave functions are broad, concave functions, and the scale of flavor-symmetry violation in the kaon is roughly 15%, being set by the ratio of emergent masses in the s - and u -quark sectors. Parton quasidistribution amplitudes computed with longitudinal momentum Pz=1.75 GeV provide a semiquantitatively accurate representation of the objective parton distribution amplitude, but even with Pz=3 GeV , they cannot provide information about this amplitude's end point behavior. On the valence-quark domain, similar outcomes characterize PqDFs. In this connection, however, the ratio of kaon-to-pion u -quark PqDFs is found to provide a good approximation to the true parton distribution function ratio on 0.4 ≲x ≲0.8 , suggesting that with existing resources computations of ratios of parton quasidistributions can yield results that support empirical comparison.

  19. Fixed mass and scaling sum rules

    International Nuclear Information System (INIS)

    Ward, B.F.L.

    1975-01-01

    Using the correspondence principle (continuity in dynamics), the approach of Keppell-Jones-Ward-Taha to fixed mass and scaling current algebraic sum rules is extended so as to consider explicitly the contributions of all classes of intermediate states. A natural, generalized formulation of the truncation ideas of Cornwall, Corrigan, and Norton is introduced as a by-product of this extension. The formalism is illustrated in the familiar case of the spin independent Schwinger term sum rule. New sum rules are derived which relate the Regge residue functions of the respective structure functions to their fixed hadronic mass limits for q 2 → infinity. (Auth.)

  20. Evaluative conditioning induces changes in sound valence

    Directory of Open Access Journals (Sweden)

    Anna C. Bolders

    2012-04-01

    Full Text Available Evaluative Conditioning (EC has hardly been tested in the auditory domain, but it is a potentially valuable research tool. In Experiment 1 we investigated whether the affective evaluation of short environmental sounds can be changed using affective words as unconditioned stimuli (US. Congruence effects on an affective priming task (APT for conditioned sounds demonstrated successful EC. Subjective ratings for sounds paired with negative words changed accordingly. In Experiment 2 we investigated whether the acquired valence remains stable after repeated presentation of the conditioned sound without the US or whether extinction occurs. The acquired affective value remained present, albeit weaker, even after 40 extinction trials. These results warrant the use of EC to study processing of short environmental sounds with acquired valence, even if this requires repeated stimulus presentations. This paves the way for studying processing of affective environmental sounds while effectively controlling low level-stimulus properties.

  1. Sumário/Editorial

    Directory of Open Access Journals (Sweden)

    Irene Machado

    2008-11-01

    Full Text Available Nem sempre os temas candentes da investigação, numa determinada área do conhecimento, são colocados de maneira orgânica e organizada para o conjunto dos pesquisadores que sobre eles se debruçam. Quase nunca as edições cientí­cas, que se propõem a torná-los acessí­veis a seus leitores, conseguem harmonizá-los sem correr os riscos de aproximações indevidas. A única forma de não incorrer em equí­vocos perigosos é assumir a idiossincrasia do temário diversificado que constitui o campo em questão. O leitor que ora inicia seu diálogo com este sétimo número de Galáxia não deve tomar esse preâmbulo por alerta, mas sim como tentativa de a revista manter a coerência face a seu compromisso de ser porta-voz dos temas e problemas da comunicação e da cultura pelo prisma das teorias semióticas que orientam o olhar dos vários colaboradores que encontram neste espaço uma tribuna aberta ao trânsito das diferenças. Basta um relance pelo sumário desta edição para que tal armação possa ser confirmada. Os textos que constituem o Fórum, respeitadas as singularidades, tratam de temas que são caros para as abordagens da comunicação e da semiótica na cultura. Temos o privilégio de publicar o texto inédito em português de Jakob von Uexküll em que o autor apresenta sua teoria da Umwelt, caracterizando formulações da biossemiótica sobre o signi.cado do entorno ou do espaço circundante, que são valiosas para compreender a percepção, a interação, o contexto, a informação, os códigos em ambientes de semiose. De um outro lugar - aquele modulado pela lógica da linguagem - Lucrécia Ferrara perscruta o campo conceitual que entende o design não pelo viés da operatividade, mas como processo semiótico-cognitivo. A outra ponta deste que pode ser um triálogo nos é dado pela comunicologia de Vilém Flusser. Para Michael Hanke, Flusser foi um dos grandes teóricos a investigar a importância da mí­dia para os

  2. Human Amygdala Represents the Complete Spectrum of Subjective Valence

    Science.gov (United States)

    Jin, Jingwen; Zelano, Christina; Gottfried, Jay A.

    2015-01-01

    Although the amygdala is a major locus for hedonic processing, how it encodes valence information is poorly understood. Given the hedonic potency of odor stimuli and the amygdala's anatomical proximity to the peripheral olfactory system, we combined high-resolution fMRI with pattern-based multivariate techniques to examine how valence information is encoded in the amygdala. Ten human subjects underwent fMRI scanning while smelling 9 odorants that systematically varied in perceived valence. Representational similarity analyses showed that amygdala codes the entire dimension of valence, ranging from pleasantness to unpleasantness. This unidimensional representation significantly correlated with self-reported valence ratings but not with intensity ratings. Furthermore, within-trial valence representations evolved over time, prioritizing earlier differentiation of unpleasant stimuli. Together, these findings underscore the idea that both spatial and temporal features uniquely encode pleasant and unpleasant odor valence in the amygdala. The availability of a unidimensional valence code in the amygdala, distributed in both space and time, would create greater flexibility in determining the pleasantness or unpleasantness of stimuli, providing a mechanism by which expectation, context, attention, and learning could influence affective boundaries for guiding behavior. SIGNIFICANCE STATEMENT Our findings elucidate the mechanisms of affective processing in the amygdala by demonstrating that this brain region represents the entire valence dimension from pleasant to unpleasant. An important implication of this unidimensional valence code is that pleasant and unpleasant valence cannot coexist in the amygdale because overlap of fMRI ensemble patterns for these two valence extremes obscures their unique content. This functional architecture, whereby subjective valence maps onto a pattern continuum between pleasant and unpleasant poles, offers a robust mechanism by which context

  3. Electron momentum distributions and binding energies for the valence orbitals of hydrogen bromide and hydrogen iodide

    International Nuclear Information System (INIS)

    Brion, C.E.; McCarthy, I.E.; Suzuki, I.H.; Weigold, E.; Williams, G.R.J.; Bedford, K.L.; Kunz, A.B.; Weidman, R.

    1981-12-01

    The electron binding energy spectra and momentum distributions have been obtained for the valence orbitals of HBr and HI using noncoplanar symmetric electron coincidence spectroscopy at 1200eV. The weakly bonding inner valence ns orbitals, which have not been previously observed, have their spectroscopic (pole) strength severely split among a number of ion states. For HBr the strength of the main inner valence (ns) transition is 0.42 0.03 whereas for HI it is 0.37 0.04, in close agreement with that observed for the valence s orbitals of the corresponding isoelectronic inert gas atoms. The spectroscopic strength for the two outermost orbitals is found to be close to unity, in agreement with many body Green's function calculations. The measured momentum distributions are compared with several spherically averaged MO momentum distributions, as well as (for HBr) with a Green's function calculation of the generalized overlap amplitude (GOA). The GOA momentum distributions are in excellent agreement with the HBr data, both in shape and relative magnitude. Not all of the MO momentum distributions are in reasonable agreement with the data. Comparison is also made with the calculated momentum distributions for Kr, Br, Xe and I

  4. 5th International Conference on Valence Fluctuations

    CERN Document Server

    Malik, S

    1987-01-01

    During the Koln meeting (August 28-31, 1984), Irdia was chosen as the venue for the next International Conference on Valence Fluctuations. lhis was in recognition ard appreciation of the work done, both experimental ard theoretical, by the Irdian scientists in this area during the last decade. We decided to hold this Conference in the month of January, 1987 at Bangalore. lhe subject of Valence Fluctuations has kept itself alive ard active as it has provided many shocks ard suprises particularly among the Ce- ard U-based intermetallies. lhe richness of many interesting physical phenomena occurring in mixed valent materials, the flexibility of modifying their physical properties (by alloying, for example) ard the possibility of synthesizing a wide variety of new such materials seem to be the key factors in this regard. Barely six months before this Conference, an International Conference on Anomalous Rare Earths and Actinides (ICAREA) had been held at Grenoble (July, 1986) which also focussed on mixed valence a...

  5. Difference equations in massive higher order calculations

    International Nuclear Information System (INIS)

    Bierenbaum, I.; Bluemlein, J.; Klein, S.; Schneider, C.

    2007-07-01

    The calculation of massive 2-loop operator matrix elements, required for the higher order Wilson coefficients for heavy flavor production in deeply inelastic scattering, leads to new types of multiple infinite sums over harmonic sums and related functions, which depend on the Mellin parameter N. We report on the solution of these sums through higher order difference equations using the summation package Sigma. (orig.)

  6. A Bayesian analysis of QCD sum rules

    International Nuclear Information System (INIS)

    Gubler, Philipp; Oka, Makoto

    2011-01-01

    A new technique has recently been developed, in which the Maximum Entropy Method is used to analyze QCD sum rules. This approach has the virtue of being able to directly generate the spectral function of a given operator, without the need of making an assumption about its specific functional form. To investigate whether useful results can be extracted within this method, we have first studied the vector meson channel, where QCD sum rules are traditionally known to provide a valid description of the spectral function. Our results show a significant peak in the region of the experimentally observed ρ-meson mass, which is in agreement with earlier QCD sum rules studies and suggests that the Maximum Entropy Method is a strong tool for analyzing QCD sum rules.

  7. Sum rules for nuclear collective excitations

    International Nuclear Information System (INIS)

    Bohigas, O.

    1978-07-01

    Characterizations of the response function and of integral properties of the strength function via a moment expansion are discussed. Sum rule expressions for the moments in the RPA are derived. The validity of these sum rules for both density independent and density dependent interactions is proved. For forces of the Skyrme type, analytic expressions for the plus one and plus three energy weighted sum rules are given for isoscalar monopole and quadrupole operators. From these, a close relationship between the monopole and quadrupole energies is shown and their dependence on incompressibility and effective mass is studied. The inverse energy weighted sum rule is computed numerically for the monopole operator, and an upper bound for the width of the monopole resonance is given. Finally the reliability of moments given by the RPA with effective interactions is discussed using simple soluble models for the hamiltonian, and also by comparison with experimental data

  8. 3He electron scattering sum rules

    International Nuclear Information System (INIS)

    Kim, Y.E.; Tornow, V.

    1982-01-01

    Electron scattering sum rules for 3 He are derived with a realistic ground-state wave function. The theoretical results are compared with the experimentally measured integrated cross sections. (author)

  9. Sum formulas for reductive algebraic groups

    DEFF Research Database (Denmark)

    Andersen, Henning Haahr; Kulkarni, Upendra

    2008-01-01

    \\supset V^1 \\cdots \\supset V^r = 0$. The sum of the positive terms in this filtration satisfies a well known sum formula. If $T$ denotes a tilting module either for $G$ or $U_q$ then we can similarly filter the space $\\Hom_G(V,T)$, respectively $\\Hom_{U_q}(V,T)$ and there is a sum formula for the positive...... terms here as well. We give an easy and unified proof of these two (equivalent) sum formulas. Our approach is based on an Euler type identity which we show holds without any restrictions on $p$ or $l$. In particular, we get rid of previous such restrictions in the tilting module case....

  10. Photoionization cross-sections of ground and excited valence levels of actinides

    Directory of Open Access Journals (Sweden)

    Yarzhemsky Victor G.

    2012-01-01

    Full Text Available The photoionization cross-sections of ground and excited atomic states of actinide atoms were calculated by the Dirac-Fock-Slater method for two excitation energies of X-ray radiation (1253.6 eV and 1486.6 eV. These data are required for calculations of intensities of X-ray photoelectron spectra of actinide compound valence bands and interpretation of experimental spectra.

  11. Gaussian sum rules for optical functions

    International Nuclear Information System (INIS)

    Kimel, I.

    1981-12-01

    A new (Gaussian) type of sum rules (GSR) for several optical functions, is presented. The functions considered are: dielectric permeability, refractive index, energy loss function, rotatory power and ellipticity (circular dichroism). While reducing to the usual type of sum rules in a certain limit, the GSR contain in general, a Gaussian factor that serves to improve convergence. GSR might be useful in analysing experimental data. (Author) [pt

  12. Structural relations between nested harmonic sums

    International Nuclear Information System (INIS)

    Bluemlein, J.

    2008-07-01

    We describe the structural relations between nested harmonic sums emerging in the description of physical single scale quantities up to the 3-loop level in renormalizable gauge field theories. These are weight w=6 harmonic sums. We identify universal basic functions which allow to describe a large class of physical quantities and derive their complex analysis. For the 3-loop QCD Wilson coefficients 35 basic functions are required, whereas a subset of 15 describes the 3-loop anomalous dimensions. (orig.)

  13. Structural relations between nested harmonic sums

    Energy Technology Data Exchange (ETDEWEB)

    Bluemlein, J.

    2008-07-15

    We describe the structural relations between nested harmonic sums emerging in the description of physical single scale quantities up to the 3-loop level in renormalizable gauge field theories. These are weight w=6 harmonic sums. We identify universal basic functions which allow to describe a large class of physical quantities and derive their complex analysis. For the 3-loop QCD Wilson coefficients 35 basic functions are required, whereas a subset of 15 describes the 3-loop anomalous dimensions. (orig.)

  14. The Gross-Llewellyn Smith sum rule

    International Nuclear Information System (INIS)

    Scott, W.G.

    1981-01-01

    We present the most recent data on the Gross-Llewellyn Smith sum rule obtained from the combined BEBC Narrow Band Neon and GGM-PS Freon neutrino/antineutrino experiments. The data for the Gross-Llewellyn Smith sum rule as a function of q 2 suggest a smaller value for the QCD coupling constant parameter Λ than is obtained from the analysis of the higher moments. (author)

  15. A fast summation method for oscillatory lattice sums

    Science.gov (United States)

    Denlinger, Ryan; Gimbutas, Zydrunas; Greengard, Leslie; Rokhlin, Vladimir

    2017-02-01

    We present a fast summation method for lattice sums of the type which arise when solving wave scattering problems with periodic boundary conditions. While there are a variety of effective algorithms in the literature for such calculations, the approach presented here is new and leads to a rigorous analysis of Wood's anomalies. These arise when illuminating a grating at specific combinations of the angle of incidence and the frequency of the wave, for which the lattice sums diverge. They were discovered by Wood in 1902 as singularities in the spectral response. The primary tools in our approach are the Euler-Maclaurin formula and a steepest descent argument. The resulting algorithm has super-algebraic convergence and requires only milliseconds of CPU time.

  16. Spectroscopy of 211Rn approaching the valence limit

    International Nuclear Information System (INIS)

    Davidson, P.M.; Dracoulis, G.D.; Kibedi, T.; Fabricius, B.; Baxter, A.M.; Stuchbery, A.E.; Poletti, A.R.; Schiffer, K.J.

    1993-02-01

    High spin states in 211 Rn were populated using the reaction 198 Pt( 18 O,5n) at 96 MeV. The decay was studied using γ-ray and electron spectroscopy. The known level scheme is extended up to a spin of greater than 69/2 and many non-yrast states are added. Semi-empirical shell model calculations and the properties of related states in 210 Rn and 212 Rn are used to assign configurations to some of the non-yrast states. The properties of the high spin states observed are compared to the predictions of the Multi-Particle Octupole Coupling model and the semi-empirical shell model. The maximum reasonable spin available from the valence particles and holes is 77/2 and states are observed to near this limit. 12 refs., 4 tabs., 8 figs

  17. Valence electronic structure of tantalum carbide and nitride

    Institute of Scientific and Technical Information of China (English)

    FAN; ChangZeng

    2007-01-01

    The valence electronic structures of tantalum carbide (TaC) and tantalum nitride (TaN) are studied by using the empirical electronic theory (EET). The results reveal that the bonds of these compounds have covalent, metallic and ionic characters. For a quantitative analysis of the relative strength of these components, their ionicities have been calculated by implanting the results of EET to the PVL model. It has been found that the ionicity of tantalum carbide is smaller than that of tantalum nitride. The EET results also reveal that the covalent electronic number of the strongest bond in the former is larger than that of the latter. All these suggest that the covalent bond of TaC is stronger than that of TaN, which coincides to that deduced from the first-principles method.……

  18. Valence electronic structure of tantalum carbide and nitride

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    @@ The valence electronic structures of tantalum carbide (TaC) and tantalum nitride (TaN) are studied by using the empirical electronic theory (EET). The results reveal that the bonds of these compounds have covalent, metallic and ionic characters. For a quantitative analysis of the relative strength of these components, their ionicities have been calculated by implanting the results of EET to the PVL model. It has been found that the ionicity of tantalum carbide is smaller than that of tantalum nitride. The EET results also reveal that the covalent electronic number of the strongest bond in the former is larger than that of the latter. All these suggest that the covalent bond of TaC is stronger than that of TaN, which coincides to that deduced from the first-principles method.

  19. Spectroscopy of 211Rn approaching the valence limit

    International Nuclear Information System (INIS)

    Davidson, P.M.; Dracoulis, G.D.; Byrne, A.P.; Kibedi, T.; Fabricus, B.; Baxter, A.M.; Stuchbery, A.E.; Poletti, A.R.; Schiffer, K.J.

    1993-01-01

    High-spin states in 211 Rn were populated using the reaction 198 Pt( 18 O, 5n) at 96 MeV. Their decay was studied using γ-ray and electron spectroscopy. The known level scheme is extended up to a spin of greater than 69/2 and many non-yrast states are added. Semi-empirical shell-model calculations and the properties of related states in 210 Rn and 212 Rn are used to assign configurations to some of the non-yrast states. The properties of the high-spin states observed are compared to the predictions of the multi-particle octupole-coupling model and the semi-empirical shell model. The maximum reasonable spin available from the valence particles and holes in 77/2 and states are observed to near this limit. (orig.)

  20. Expansion around half-integer values, binomial sums, and inverse binomial sums

    International Nuclear Information System (INIS)

    Weinzierl, Stefan

    2004-01-01

    I consider the expansion of transcendental functions in a small parameter around rational numbers. This includes in particular the expansion around half-integer values. I present algorithms which are suitable for an implementation within a symbolic computer algebra system. The method is an extension of the technique of nested sums. The algorithms allow in addition the evaluation of binomial sums, inverse binomial sums and generalizations thereof

  1. Renormalization group summation of Laplace QCD sum rules for scalar gluon currents

    Directory of Open Access Journals (Sweden)

    Farrukh Chishtie

    2016-03-01

    Full Text Available We employ renormalization group (RG summation techniques to obtain portions of Laplace QCD sum rules for scalar gluon currents beyond the order to which they have been explicitly calculated. The first two of these sum rules are considered in some detail, and it is shown that they have significantly less dependence on the renormalization scale parameter μ2 once the RG summation is used to extend the perturbative results. Using the sum rules, we then compute the bound on the scalar glueball mass and demonstrate that the 3 and 4-Loop perturbative results form lower and upper bounds to their RG summed counterparts. We further demonstrate improved convergence of the RG summed expressions with respect to perturbative results.

  2. Valence skipping driven superconductivity and charge Kondo effect

    International Nuclear Information System (INIS)

    Yanagisawa, Takashi; Hase, Izumi

    2013-01-01

    Highlights: •Valence skipping in metallic compounds can give rise to an unconventional superconductivity. •Several elements in the periodic table show valence skipping (or valence missing), for example, Bi forms the compounds in valence states +3 and +5. •The doping of valence skipping elements will induce superconductivity and this will lead to a possibility of high temperature superconductivity. •We consider the Wolf model with negative-U impurities, and show a phase diagram including superconducting phase. •There is a high temperature region near the boundary. -- Abstract: Valence skipping in metallic compounds can give rise to an unconventional superconductivity. Several elements in the periodic table show valence skipping (or valence missing), for example, Bi forms the compounds in valence states +3 and +5. The doping of valence skipping elements will induce superconductivity and this will lead to a possibility of high temperature superconductivity. We consider the Wolf model with negative-U impurities, and show a phase diagram including superconducting phase. The superconducting state is changed into a metallic state with a local singlet as the attractive interaction |U| increases. There is a high temperature region near the boundary

  3. Orbital momentum distribution and binding energies for the complete valence shell of molecular chlorine by electron momentum spectroscopy

    International Nuclear Information System (INIS)

    Frost, L.; Grisogono, A.M.; McCarthy, I.E.

    1986-10-01

    The complete valence shell binding energy spectrum (10-50 eV) of Cl 2 has been determined using electron momentum (binary (e,2e)) spectroscopy. The inner valence region, corresponding to 4σ u and 4σ g ionization, has been measured for the first time and shows extensive splitting of the ionization strength due to electron correlation effects. These measurements are compared with the results of many-body calculations using Green's function and CI methods employing unpolarised as well as polarised wave functions. Momentum distributions, measured in both the outer and inner valence regions, are compared with calculations using a range of unpolarised and polarised wave functions. Computed orbital density maps in momentum and position space for oriented Cl 2 molecules are discussed in comparison with the measured and calculated spherically averaged momentum distributions

  4. QCD sum rules in a Bayesian approach

    International Nuclear Information System (INIS)

    Gubler, Philipp; Oka, Makoto

    2011-01-01

    A novel technique is developed, in which the Maximum Entropy Method is used to analyze QCD sum rules. The main advantage of this approach lies in its ability of directly generating the spectral function of a given operator. This is done without the need of making an assumption about the specific functional form of the spectral function, such as in the 'pole + continuum' ansatz that is frequently used in QCD sum rule studies. Therefore, with this method it should in principle be possible to distinguish narrow pole structures form continuum states. To check whether meaningful results can be extracted within this approach, we have first investigated the vector meson channel, where QCD sum rules are traditionally known to provide a valid description of the spectral function. Our results exhibit a significant peak in the region of the experimentally observed ρ-meson mass, which agrees with earlier QCD sum rules studies and shows that the Maximum Entropy Method is a useful tool for analyzing QCD sum rules.

  5. A bayesian approach to QCD sum rules

    International Nuclear Information System (INIS)

    Gubler, Philipp; Oka, Makoto

    2010-01-01

    QCD sum rules are analyzed with the help of the Maximum Entropy Method. We develop a new technique based on the Bayesion inference theory, which allows us to directly obtain the spectral function of a given correlator from the results of the operator product expansion given in the deep euclidean 4-momentum region. The most important advantage of this approach is that one does not have to make any a priori assumptions about the functional form of the spectral function, such as the 'pole + continuum' ansatz that has been widely used in QCD sum rule studies, but only needs to specify the asymptotic values of the spectral function at high and low energies as an input. As a first test of the applicability of this method, we have analyzed the sum rules of the ρ-meson, a case where the sum rules are known to work well. Our results show a clear peak structure in the region of the experimental mass of the ρ-meson. We thus demonstrate that the Maximum Entropy Method is successfully applied and that it is an efficient tool in the analysis of QCD sum rules. (author)

  6. Topological Qubits from Valence Bond Solids

    Science.gov (United States)

    Wang, Dong-Sheng; Affleck, Ian; Raussendorf, Robert

    2018-05-01

    Topological qubits based on S U (N )-symmetric valence-bond solid models are constructed. A logical topological qubit is the ground subspace with twofold degeneracy, which is due to the spontaneous breaking of a global parity symmetry. A logical Z rotation by an angle 2 π /N , for any integer N >2 , is provided by a global twist operation, which is of a topological nature and protected by the energy gap. A general concatenation scheme with standard quantum error-correction codes is also proposed, which can lead to better codes. Generic error-correction properties of symmetry-protected topological order are also demonstrated.

  7. Thermal recombination: Beyond the valence quark approximation

    Energy Technology Data Exchange (ETDEWEB)

    Mueller, B. [Department of Physics, Duke University, Durham, NC 27708 (United States); Fries, R.J. [School of Physics and Astronomy, University of Minnesota, Minneapolis, MN 55455 (United States)]. E-mail: fries@physics.umn.edu; Bass, S.A. [Department of Physics, Duke University, Durham, NC 27708 (United States); RIKEN BNL Research Center, Brookhaven National Laboratory, Upton, NY 11973 (United States)

    2005-07-07

    Quark counting rules derived from recombination models agree well with data on hadron production at intermediate transverse momenta in relativistic heavy-ion collisions. They convey a simple picture of hadrons consisting only of valence quarks. We discuss the inclusion of higher Fock states that add sea quarks and gluons to the hadron structure. We show that, when recombination occurs from a thermal medium, hadron spectra remain unaffected by the inclusion of higher Fock states. However, the quark number scaling for elliptic flow is somewhat affected. We discuss the implications for our understanding of data from the Relativistic Heavy Ion Collider.

  8. Vacuum structure and QCD sum rules

    International Nuclear Information System (INIS)

    Shifman, M.A.

    1992-01-01

    The method of the QCD sum rules was and still is one of the most productive tools in a wide range of problems associated with the hadronic phenomenology. Many heuristic ideas, computational devices, specific formulae which are useful to theorists working not only in hadronic physics, have been accumulated in this method. Some of the results and approaches which have originally been developed in connection with the QCD sum rules can be and are successfully applied in related fields, as supersymmetric gauge theories, nontraditional schemes of quarks and leptons, etc. The amount of literature on these and other more basic problems in hadronic physics has grown enormously in recent years. This volume presents a collection of papers which provide an overview of all basic elements of the sum rule approach and priority has been given to the works which seemed most useful from a pedagogical point of view

  9. Experimental results of the betatron sum resonance

    International Nuclear Information System (INIS)

    Wang, Y.; Ball, M.; Brabson, B.

    1993-06-01

    The experimental observations of motion near the betatron sum resonance, ν x + 2ν z = 13, are presented. A fast quadrupole (Panofsky-style ferrite picture-frame magnet with a pulsed power supplier) producing a betatron tune shift of the order of 0.03 at rise time of 1 μs was used. This quadrupole was used to produce betatron tunes which jumped past and then crossed back through a betatron sum resonance line. The beam response as function of initial betatron amplitudes were recorded turn by turn. The correlated growth of the action variables, J x and J z , was observed. The phase space plots in the resonance frame reveal the features of particle motion near the nonlinear sum resonance region

  10. Inverse-moment chiral sum rules

    International Nuclear Information System (INIS)

    Golowich, E.; Kambor, J.

    1996-01-01

    A general class of inverse-moment sum rules was previously derived by the authors in a chiral perturbation theory (ChPT) study at two-loop order of the isospin and hypercharge vector-current propagators. Here, we address the evaluation of the inverse-moment sum rules in terms of existing data and theoretical constraints. Two kinds of sum rules are seen to occur: those which contain as-yet undetermined O(q 6 ) counterterms and those free of such quantities. We use the former to obtain phenomenological evaluations of two O(q 6 ) counterterms. Light is shed on the important but difficult issue regarding contributions of higher orders in the ChPT expansion. copyright 1996 The American Physical Society

  11. Least square regularized regression in sum space.

    Science.gov (United States)

    Xu, Yong-Li; Chen, Di-Rong; Li, Han-Xiong; Liu, Lu

    2013-04-01

    This paper proposes a least square regularized regression algorithm in sum space of reproducing kernel Hilbert spaces (RKHSs) for nonflat function approximation, and obtains the solution of the algorithm by solving a system of linear equations. This algorithm can approximate the low- and high-frequency component of the target function with large and small scale kernels, respectively. The convergence and learning rate are analyzed. We measure the complexity of the sum space by its covering number and demonstrate that the covering number can be bounded by the product of the covering numbers of basic RKHSs. For sum space of RKHSs with Gaussian kernels, by choosing appropriate parameters, we tradeoff the sample error and regularization error, and obtain a polynomial learning rate, which is better than that in any single RKHS. The utility of this method is illustrated with two simulated data sets and five real-life databases.

  12. Vacuum structure and QCD sum rules

    International Nuclear Information System (INIS)

    Shifman, M.A.

    1992-01-01

    The method of the QCD sum rules was and still is one of the most productive tools in a wide range of problems associated with the hadronic phenomenology. Many heuristic ideas, computational devices, specific formulae which are useful to theorists working not only in hadronic physics, have been accumulated in this method. Some of the results and approaches which have been originally developed in connection with the QCD sum rules can be and are successfully applied in related fields, such as supersymmetric gauge theories, nontraditional schemes of quarks and leptons, etc. The amount of literature on these and other more basic problems in hadronic physics has grown enormously in recent years. This collection of papers provides an overview of all basic elements of the sum rule approach. Priority has been given to those works which seemed most useful from a pedagogical point of view

  13. On the Computation of Correctly Rounded Sums

    DEFF Research Database (Denmark)

    Kornerup, Peter; Lefevre, Vincent; Louvet, Nicolas

    2012-01-01

    This paper presents a study of some basic blocks needed in the design of floating-point summation algorithms. In particular, in radix-2 floating-point arithmetic, we show that among the set of the algorithms with no comparisons performing only floating-point additions/subtractions, the 2Sum...... algorithm introduced by Knuth is minimal, both in terms of number of operations and depth of the dependency graph. We investigate the possible use of another algorithm, Dekker's Fast2Sum algorithm, in radix-10 arithmetic. We give methods for computing, in radix 10, the floating-point number nearest...... the average value of two floating-point numbers. We also prove that under reasonable conditions, an algorithm performing only round-to-nearest additions/subtractions cannot compute the round-to-nearest sum of at least three floating-point numbers. Starting from an algorithm due to Boldo and Melquiond, we also...

  14. Calculation of pion form factor

    International Nuclear Information System (INIS)

    Vahedi, N.; Amirarjomand, S.

    1975-09-01

    The pion form factor is calculated using the structure function Wsub(2), which incorporates kinematical constraints, threshold behaviour and scaling. The Bloom-Gilman sum rule is used and only the two leading Regge trajectories are taken into account

  15. Sum rules for the quarkonium systems

    International Nuclear Information System (INIS)

    Burnel, A.; Caprasse, H.

    1980-01-01

    In the framework of the radial Schroedinger equation we derive in a very simple way sum rules relating the potential to physical quantities such as the energy eigenvalues and the square of the lth derivative of the eigenfunctions at the origin. These sum rules contain as particular cases well-known results such as the quantum version of the Clausius theorem in classical mechanics as well as Kramers's relations for the Coulomb potential. Several illustrations are given and the possibilities of applying them to the quarkonium systems are considered

  16. Integrals of Lagrange functions and sum rules

    Energy Technology Data Exchange (ETDEWEB)

    Baye, Daniel, E-mail: dbaye@ulb.ac.be [Physique Quantique, CP 165/82, Universite Libre de Bruxelles, B 1050 Bruxelles (Belgium); Physique Nucleaire Theorique et Physique Mathematique, CP 229, Universite Libre de Bruxelles, B 1050 Bruxelles (Belgium)

    2011-09-30

    Exact values are derived for some matrix elements of Lagrange functions, i.e. orthonormal cardinal functions, constructed from orthogonal polynomials. They are obtained with exact Gauss quadratures supplemented by corrections. In the particular case of Lagrange-Laguerre and shifted Lagrange-Jacobi functions, sum rules provide exact values for matrix elements of 1/x and 1/x{sup 2} as well as for the kinetic energy. From these expressions, new sum rules involving Laguerre and shifted Jacobi zeros and weights are derived. (paper)

  17. Relativistic and Nuclear Medium Effects on the Coulomb Sum Rule.

    Science.gov (United States)

    Cloët, Ian C; Bentz, Wolfgang; Thomas, Anthony W

    2016-01-22

    In light of the forthcoming high precision quasielastic electron scattering data from Jefferson Lab, it is timely for the various approaches to nuclear structure to make robust predictions for the associated response functions. With this in mind, we focus here on the longitudinal response function and the corresponding Coulomb sum rule for isospin-symmetric nuclear matter at various baryon densities. Using a quantum field-theoretic quark-level approach which preserves the symmetries of quantum chromodynamics, as well as exhibiting dynamical chiral symmetry breaking and quark confinement, we find a dramatic quenching of the Coulomb sum rule for momentum transfers |q|≳0.5  GeV. The main driver of this effect lies in changes to the proton Dirac form factor induced by the nuclear medium. Such a dramatic quenching of the Coulomb sum rule was not seen in a recent quantum Monte Carlo calculation for carbon, suggesting that the Jefferson Lab data may well shed new light on the explicit role of QCD in nuclei.

  18. Rao-Blackwellization for Adaptive Gaussian Sum Nonlinear Model Propagation

    Science.gov (United States)

    Semper, Sean R.; Crassidis, John L.; George, Jemin; Mukherjee, Siddharth; Singla, Puneet

    2015-01-01

    each component weight during the nonlinear propagation stage an approximation of the true pdf can be successfully reconstructed. Particle filtering (PF) methods have gained popularity recently for solving nonlinear estimation problems due to their straightforward approach and the processing capabilities mentioned above. The basic concept behind PF is to represent any pdf as a set of random samples. As the number of samples increases, they will theoretically converge to the exact, equivalent representation of the desired pdf. When the estimated qth moment is needed, the samples are used for its construction allowing further analysis of the pdf characteristics. However, filter performance deteriorates as the dimension of the state vector increases. To overcome this problem Ref. [5] applies a marginalization technique for PF methods, decreasing complexity of the system to one linear and another nonlinear state estimation problem. The marginalization theory was originally developed by Rao and Blackwell independently. According to Ref. [6] it improves any given estimator under every convex loss function. The improvement comes from calculating a conditional expected value, often involving integrating out a supportive statistic. In other words, Rao-Blackwellization allows for smaller but separate computations to be carried out while reaching the main objective of the estimator. In the case of improving an estimator's variance, any supporting statistic can be removed and its variance determined. Next, any other information that dependents on the supporting statistic is found along with its respective variance. A new approach is developed here by utilizing the strengths of the adaptive Gaussian sum propagation in Ref. [2] and a marginalization approach used for PF methods found in Ref. [7]. In the following sections a modified filtering approach is presented based on a special state-space model within nonlinear systems to reduce the dimensionality of the optimization problem in

  19. Using neural networks to represent potential surfaces as sums of products.

    Science.gov (United States)

    Manzhos, Sergei; Carrington, Tucker

    2006-11-21

    By using exponential activation functions with a neural network (NN) method we show that it is possible to fit potentials to a sum-of-products form. The sum-of-products form is desirable because it reduces the cost of doing the quadratures required for quantum dynamics calculations. It also greatly facilitates the use of the multiconfiguration time dependent Hartree method. Unlike potfit product representation algorithm, the new NN approach does not require using a grid of points. It also produces sum-of-products potentials with fewer terms. As the number of dimensions is increased, we expect the advantages of the exponential NN idea to become more significant.

  20. Derivation of sum rules for quark and baryon fields. [light-like charges

    Energy Technology Data Exchange (ETDEWEB)

    Bongardt, K [Karlsruhe Univ. (TH) (Germany, F.R.). Inst. fuer Theoretische Kernphysik

    1978-08-21

    In an analogous way to the Weinberg sum rules, two spectral-function sum rules for quark and baryon fields are derived by means of the concept of lightlike charges. The baryon sum rules are valid for the case of SU/sub 3/ as well as for SU/sub 4/ and the one-particle approximation yields a linear mass relation. This relation is not in disagreement with the normal linear GMO formula for the baryons. The calculated masses of the first resonance states agree very well with the experimental data.

  1. Temperature effects in the valence fluctuation of europium intermetallic compounds

    International Nuclear Information System (INIS)

    Menezes, O.L.T. de; Troper, A.; Gomes, A.A.

    1978-03-01

    A previously reported model for valence fluctuations in europium compound in order to account for thermal occupation effect. Experimental results are critically discussed and new experiments are suggested

  2. Positive valence music restores executive control over sustained attention.

    Science.gov (United States)

    Baldwin, Carryl L; Lewis, Bridget A

    2017-01-01

    Music sometimes improves performance in sustained attention tasks. But the type of music employed in previous investigations has varied considerably, which can account for equivocal results. Progress has been hampered by lack of a systematic database of music varying in key characteristics like tempo and valence. The aims of this study were to establish a database of popular music varying along the dimensions of tempo and valence and to examine the impact of music varying along these dimensions on restoring attentional resources following performance of a sustained attention to response task (SART) vigil. Sixty-nine participants rated popular musical selections that varied in valence and tempo to establish a database of four musical types: fast tempo positive valence, fast tempo negative valence, slow tempo positive valence, and slow tempo negative valence. A second group of 89 participants performed two blocks of the SART task interspersed with either no break or a rest break consisting of 1 of the 4 types of music or silence. Presenting positive valence music (particularly of slow tempo) during an intermission between two successive blocks of the SART significantly decreased miss rates relative to negative valence music or silence. Results support an attentional restoration theory of the impact of music on sustained attention, rather than arousal theory and demonstrate a means of restoring sustained attention. Further, the results establish the validity of a music database that will facilitate further investigations of the impact of music on performance.

  3. Optimum amount of an insurance sum in life insurance

    Directory of Open Access Journals (Sweden)

    Janez Balkovec

    2001-01-01

    Full Text Available Personal insurance represents one of the sources of personal social security as a category of personal property. How to get a proper life insurance is a frequently asked question. When insuring material objects (car, house..., the problem is usually not in the amount of the taken insurance. With life insurance (abstract goods, problems as such occur. In this paper, we wish to present a model that, according to the financial situation and the anticipated future, makes it possible to calculate the optimum insurance sum in life insurance.

  4. Sum rules and exclusive processes in quantum chromodynamics

    International Nuclear Information System (INIS)

    Radyushkin, A.V.

    1983-01-01

    A brief review of results of analyzing hadron form factors is presented. The analysis of hardron form factors was conducted by the method of QCD sum rules. The method is based on the concept of quark-hadron duality. Correlation of calculation results with available experimental data was performed. The conclusion is made that it is sufficient to consider only the contribution of the simplest diagrams which don't contain gluon exchanges in order to describe experimental data on pion, proton and neutron form factors

  5. Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex.

    Science.gov (United States)

    Roemelt, Michael; Krewald, Vera; Pantazis, Dimitrios A

    2018-01-09

    The accurate description of magnetic level energetics in oligonuclear exchange-coupled transition-metal complexes remains a formidable challenge for quantum chemistry. The density matrix renormalization group (DMRG) brings such systems for the first time easily within reach of multireference wave function methods by enabling the use of unprecedentedly large active spaces. But does this guarantee systematic improvement in predictive ability and, if so, under which conditions? We identify operational parameters in the use of DMRG using as a test system an experimentally characterized mixed-valence bis-μ-oxo/μ-acetato Mn(III,IV) dimer, a model for the oxygen-evolving complex of photosystem II. A complete active space of all metal 3d and bridge 2p orbitals proved to be the smallest meaningful starting point; this is readily accessible with DMRG and greatly improves on the unrealistic metal-only configuration interaction or complete active space self-consistent field (CASSCF) values. Orbital optimization is critical for stabilizing the antiferromagnetic state, while a state-averaged approach over all spin states involved is required to avoid artificial deviations from isotropic behavior that are associated with state-specific calculations. Selective inclusion of localized orbital subspaces enables probing the relative contributions of different ligands and distinct superexchange pathways. Overall, however, full-valence DMRG-CASSCF calculations fall short of providing a quantitative description of the exchange coupling owing to insufficient recovery of dynamic correlation. Quantitatively accurate results can be achieved through a DMRG implementation of second order N-electron valence perturbation theory (NEVPT2) in conjunction with a full-valence metal and ligand active space. Perspectives for future applications of DMRG-CASSCF/NEVPT2 to exchange coupling in oligonuclear clusters are discussed.

  6. Pentaquarks in QCD Sum Rule Approach

    International Nuclear Information System (INIS)

    Rodrigues da Silva, R.; Matheus, R.D.; Navarra, F.S.; Nielsen, M.

    2004-01-01

    We estimate the mass of recently observed pentaquak staes Ξ- (1862) and Θ+(1540) using two kinds of interpolating fields, containing two highly correlated diquarks, in the QCD sum rule approach. We obtained good agreement with the experimental value, using standard continuum threshold

  7. Sums of two-dimensional spectral triples

    DEFF Research Database (Denmark)

    Christensen, Erik; Ivan, Cristina

    2007-01-01

    construct a sum of two dimensional modules which reflects some aspects of the topological dimensions of the compact metric space, but this will only give the metric back approximately. At the end we make an explicit computation of the last module for the unit interval in. The metric is recovered exactly...

  8. Summing threshold logs in a parton shower

    International Nuclear Information System (INIS)

    Nagy, Zoltan; Soper, Davison E.

    2016-05-01

    When parton distributions are falling steeply as the momentum fractions of the partons increases, there are effects that occur at each order in α s that combine to affect hard scattering cross sections and need to be summed. We show how to accomplish this in a leading approximation in the context of a parton shower Monte Carlo event generator.

  9. On Learning Ring-Sum-Expansions

    DEFF Research Database (Denmark)

    Fischer, Paul; Simon, H. -U.

    1992-01-01

    The problem of learning ring-sum-expansions from examples is studied. Ring-sum-expansions (RSE) are representations of Boolean functions over the base {#123;small infinum, (+), 1}#125;, which reflect arithmetic operations in GF(2). k-RSE is the class of ring-sum-expansions containing only monomials...... of length at most k:. term-RSE is the class of ring-sum-expansions having at most I: monomials. It is shown that k-RSE, k>or=1, is learnable while k-term-RSE, k>2, is not learnable if RPnot=NP. Without using a complexity-theoretical hypothesis, it is proven that k-RSE, k>or=1, and k-term-RSE, k>or=2 cannot...... be learned from positive (negative) examples alone. However, if the restriction that the hypothesis which is output by the learning algorithm is also a k-RSE is suspended, then k-RSE is learnable from positive (negative) examples only. Moreover, it is proved that 2-term-RSE is learnable by a conjunction...

  10. Stark resonances: asymptotics and distributional Borel sum

    International Nuclear Information System (INIS)

    Caliceti, E.; Grecchi, V.; Maioli, M.

    1993-01-01

    We prove that the Stark effect perturbation theory of a class of bound states uniquely determines the position and the width of the resonances by Distributional Borel Sum. In particular the small field asymptotics of the width is uniquely related to the large order asymptotics of the perturbation coefficients. Similar results apply to all the ''resonances'' of the anharmonic and double well oscillators. (orig.)

  11. Fibonacci Identities via the Determinant Sum Property

    Science.gov (United States)

    Spivey, Michael

    2006-01-01

    We use the sum property for determinants of matrices to give a three-stage proof of an identity involving Fibonacci numbers. Cassini's and d'Ocagne's Fibonacci identities are obtained at the ends of stages one and two, respectively. Catalan's Fibonacci identity is also a special case.

  12. Summing threshold logs in a parton shower

    Energy Technology Data Exchange (ETDEWEB)

    Nagy, Zoltán [DESY,Notkestrasse 85, 22607 Hamburg (Germany); Soper, Davison E. [Institute of Theoretical Science, University of Oregon,Eugene, OR 97403-5203 (United States)

    2016-10-05

    When parton distributions are falling steeply as the momentum fractions of the partons increases, there are effects that occur at each order in α{sub s} that combine to affect hard scattering cross sections and need to be summed. We show how to accomplish this in a leading approximation in the context of a parton shower Monte Carlo event generator.

  13. Demonstration of a Quantum Nondemolition Sum Gate

    DEFF Research Database (Denmark)

    Yoshikawa, J.; Miwa, Y.; Huck, Alexander

    2008-01-01

    The sum gate is the canonical two-mode gate for universal quantum computation based on continuous quantum variables. It represents the natural analogue to a qubit C-NOT gate. In addition, the continuous-variable gate describes a quantum nondemolition (QND) interaction between the quadrature...

  14. Sum rule approach to nuclear vibrations

    International Nuclear Information System (INIS)

    Suzuki, T.

    1983-01-01

    Velocity field of various collective states is explored by using sum rules for the nuclear current. It is shown that an irrotational and incompressible flow model is applicable to giant resonance states. Structure of the hydrodynamical states is discussed according to Tomonaga's microscopic theory for collective motions. (author)

  15. Generalizations of some zero sum theorems

    Indian Academy of Sciences (India)

    Let G be an abelian group of order n, written additively. The Davenport constant D(G) is defined to be the smallest natural number t such that any sequence of length t over G has a non-empty subsequence whose sum is zero. Another combinatorial invariant E(G). (known as the EGZ constant) is the smallest natural number t ...

  16. Succinct partial sums and fenwick trees

    DEFF Research Database (Denmark)

    Bille, Philip; Christiansen, Anders Roy; Prezza, Nicola

    2017-01-01

    We consider the well-studied partial sums problem in succint space where one is to maintain an array of n k-bit integers subject to updates such that partial sums queries can be efficiently answered. We present two succint versions of the Fenwick Tree – which is known for its simplicity...... and practicality. Our results hold in the encoding model where one is allowed to reuse the space from the input data. Our main result is the first that only requires nk + o(n) bits of space while still supporting sum/update in O(logbn)/O(blogbn) time where 2 ≤ b ≤ log O(1)n. The second result shows how optimal...... time for sum/update can be achieved while only slightly increasing the space usage to nk + o(nk) bits. Beyond Fenwick Trees, the results are primarily based on bit-packing and sampling – making them very practical – and they also allow for simple optimal parallelization....

  17. The Synthesis of NiO/TiO2 Heterostructures and Their Valence Band Offset Determination

    Directory of Open Access Journals (Sweden)

    Z. H. Ibupoto

    2014-01-01

    Full Text Available In this work, a heterojunction based on p-type NiO/n-type TiO2 nanostructures has been prepared on the fluorine doped tin oxide (FTO glass substrate by hydrothermal method. Scanning electron microscopy (SEM and X-Ray diffraction techniques were used for the morphological and crystalline arrays characterization. The X-ray photoelectron spectroscopy was employed to determine the valence-band offset (VBO of the NiO/TiO2 heterojunction prepared on FTO glass substrate. The core levels of Ni 2p and Ti 2p were utilized to align the valence-band offset of p-type NiO/n-type TiO2 heterojunction. The valence band offset was found to be ∼0.41 eV and the conduction band was calculated about ∼0.91 eV. The ratio of conduction band offset and the valence-band offset was found to be 2.21.

  18. Valence shell photoionization energies and cross-sections of NF sub 3 and PF sub 3

    CERN Document Server

    Jürgensen, A

    2003-01-01

    Relative outer valence shell ionization potentials and cross-sections were determined for the isostructural, Group 15, trifluorides NF sub 3 and PF sub 3 in the gas phase using synchrotron radiation. Excitation photon energies ranged from 70 to 160 eV. The experimental spectra were assigned and cross-sections analyzed with the aid of both MS-X alpha and ab initio calculations. Spectral differences in peak energies and relative intensities are related to structural and electronic differences between these two fluoride molecules. Valence shell ionization potentials were compared to calculated values obtained by several different methods. The partial photoionization cross-sections for each orbital were obtained as a function of excitation energy and compared to theoretical results obtained with the X alpha method.

  19. Vibrational treatment of the formic acid double minimum case in valence coordinates

    Science.gov (United States)

    Richter, Falk; Carbonnière, P.

    2018-02-01

    One single full dimensional valence coordinate HCOOH ground state potential energy surface accurate for both cis and trans conformers for all levels up to 6000 cm-1 relative to trans zero point energy has been generated at CCSD(T)-F12a/aug-cc-pVTZ level. The fundamentals and a set of eigenfunctions complete up to about 3120 and 2660 cm-1 for trans- and cis-HCOOH, respectively, have been calculated and assigned using the improved relaxation method of the Heidelberg multi-configuration time-dependent Hartree package and an exact expression for the kinetic energy in valence coordinates generated by the TANA program. The calculated trans fundamental transition frequencies agree with experiment to within 5 cm-1. A few reassignments are suggested. Our results discard any cis trans delocalization effects for vibrational eigenfunctions up to 3640 cm-1 relative to trans zero point energy.

  20. Interatomic decay of inner-valence ionized states in ArXe clusters: Relativistic approach

    International Nuclear Information System (INIS)

    Fasshauer, Elke; Pernpointner, Markus; Gokhberg, Kirill

    2013-01-01

    In this work we investigate interatomic electronic decay processes taking place in mixed argon-xenon clusters upon the inner-valence ionization of an argon center. We demonstrate that both interatomic Coulombic decay and electron-transfer mediated decay (ETMD) are important in larger rare gas clusters as opposed to dimers. Calculated secondary electron spectra are shown to depend strongly on the spin-orbit coupling in the final states of the decay as well as the presence of polarizable environment. It follows from our calculations that ETMD is a pure interface process taking place between the argon-xenon layers. The interplay of all these effects is investigated in order to arrive at a suitable physical model for the decay of inner-valence vacancies taking place in mixed ArXe clusters.

  1. Spin-dependent electron-phonon coupling in the valence band of single-layer WS2

    DEFF Research Database (Denmark)

    Hinsche, Nicki Frank; Ngankeu, Arlette S.; Guilloy, Kevin

    2017-01-01

    The absence of inversion symmetry leads to a strong spin-orbit splitting of the upper valence band of semiconducting single-layer transition-metal dichalchogenides such as MoS2 or WS2. This permits a direct comparison of the electron-phonon coupling strength in states that only differ by their spin....... Here, the electron-phonon coupling in the valence band maximum of single-layer WS2 is studied by first-principles calculations and angle-resolved photoemission. The coupling strength is found to be drastically different for the two spin-split branches, with calculated values of λK=0.0021 and 0.......40 for the upper and lower spin-split valence band of the freestanding layer, respectively. This difference is somewhat reduced when including scattering processes involving the Au(111) substrate present in the experiment but it remains significant, in good agreement with the experimental results....

  2. Valence and atomic size dependent exchange barriers in vacancy-mediated dopant diffusion

    International Nuclear Information System (INIS)

    Nelson, J.S.; Schultz, P.A.; Wright, A.F.

    1998-01-01

    First-principles pseudopotential calculations of dopant-vacancy exchange barriers indicate a strong dependency on dopant valence and atomic size, in contrast to current models of vacancy-mediated dopant diffusion. First-row elements (B, C, N) are found to have exchange barriers which are an order of magnitude larger than the assumed value of 0.3 eV (the Si vacancy migration energy). copyright 1998 American Institute of Physics

  3. Mixed meson masses with domain-wall valence and staggered sea fermions

    International Nuclear Information System (INIS)

    Orginos, Kostas; Walker-Loud, Andre

    2008-01-01

    Mixed action lattice calculations allow for an additive lattice-spacing-dependent mass renormalization of mesons composed of one sea and one valence quark, regardless of the type of fermion discretization methods used in the valence and sea sectors. The value of the mass renormalization depends upon the lattice actions used. This mixed meson mass shift is an important lattice artifact to determine for mixed action calculations; because it modifies the pion mass, it plays a central role in the low-energy dynamics of all hadronic correlation functions. We determine the leading order, O(a 2 ), and next-to-leading order, O(a 2 m π 2 ), additive mass shift of valence-sea mesons for a mixed lattice action with domain-wall valence fermions and rooted staggered sea fermions, relevant to the majority of current large scale mixed action lattice efforts. We find that, on the asqtad-improved coarse MILC lattices, this additive mass shift is well parametrized in lattice units by Δ(am) 2 =0.034(2)-0.06(2)(am π ) 2 , which in physical units, using a=0.125 fm, corresponds to Δ(m) 2 =(291±8 MeV) 2 -0.06(2)m π 2 . In terms of the mixed action effective field theory parameters, the corresponding mass shift is given by a 2 Δ Mix =(316±4 MeV) 2 at leading order plus next-to-leading order corrections including the necessary chiral logarithms for this mixed action calculation, determined in this work. Within the precision of our calculation, one cannot distinguish between the full next-to-leading order effective field theory analysis of this additive mixed meson mass shift and the parametrization given above.

  4. Seniority Number in Valence Bond Theory.

    Science.gov (United States)

    Chen, Zhenhua; Zhou, Chen; Wu, Wei

    2015-09-08

    In this work, a hierarchy of valence bond (VB) methods based on the concept of seniority number, defined as the number of singly occupied orbitals in a determinant or an orbital configuration, is proposed and applied to the studies of the potential energy curves (PECs) of H8, N2, and C2 molecules. It is found that the seniority-based VB expansion converges more rapidly toward the full configuration interaction (FCI) or complete active space self-consistent field (CASSCF) limit and produces more accurate PECs with smaller nonparallelity errors than its molecular orbital (MO) theory-based analogue. Test results reveal that the nonorthogonal orbital-based VB theory provides a reverse but more efficient way to truncate the complete active Hilbert space by seniority numbers.

  5. Prediction of valence and arousal from music features

    NARCIS (Netherlands)

    Den Brinker, A.C.; Van Dinther, C.H.B.A.; Skowronek, J.

    2011-01-01

    Mood is an important attribute of music and knowledge on mood can beused as a basic ingredient in music recommender and retrieval systems. Moods are assumed to be dominantly determined by two dimensions:valence and arousal. An experiment was conducted to attain data forsong-based ratings of valence

  6. Investigating Valence and Autonomy in Children's Relationships with Imaginary Companions

    Science.gov (United States)

    McInnis, Melissa A.; Pierucci, Jillian M.; Gilpin, Ansley Tullos

    2013-01-01

    Little research has explored valence and autonomy in children's imaginary relationships. In the present study, a new interview (modeled after an existing measure for real relationships) was designed to elicit descriptions of both positive and negative interactions with imaginary companions and to provide a measure of relationship valence and…

  7. Spin Sum Rules and Polarizabilities: Results from Jefferson Lab

    International Nuclear Information System (INIS)

    Jian-Ping Chen

    2006-01-01

    The nucleon spin structure has been an active, exciting and intriguing subject of interest for the last three decades. Recent experimental data on nucleon spin structure at low to intermediate momentum transfers provide new information in the confinement regime and the transition region from the confinement regime to the asymptotic freedom regime. New insight is gained by exploring moments of spin structure functions and their corresponding sum rules (i.e. the generalized Gerasimov-Drell-Hearn, Burkhardt-Cottingham and Bjorken). The Burkhardt-Cottingham sum rule is verified to good accuracy. The spin structure moments data are compared with Chiral Perturbation Theory calculations at low momentum transfers. It is found that chiral perturbation calculations agree reasonably well with the first moment of the spin structure function g 1 at momentum transfer of 0.05 to 0.1 GeV 2 but fail to reproduce the neutron data in the case of the generalized polarizability (delta) LT (the (delta) LT puzzle). New data have been taken on the neutron ( 3 He), the proton and the deuteron at very low Q 2 down to 0.02 GeV 2 . They will provide benchmark tests of Chiral dynamics in the kinematic region where the Chiral Perturbation theory is expected to work

  8. Architectural Representation of Valence in the Limbic System

    Science.gov (United States)

    Namburi, Praneeth; Al-Hasani, Ream; Calhoon, Gwendolyn G; Bruchas, Michael R; Tye, Kay M

    2016-01-01

    In order to thrive, animals must be able to recognize aversive and appetitive stimuli within the environment and subsequently initiate appropriate behavioral responses. This assignment of positive or negative valence to a stimulus is a key feature of emotional processing, the neural substrates of which have been a topic of study for several decades. Until recently, the result of this work has been the identification of specific brain regions, such as the basolateral amygdala (BLA) and nucleus accumbens (NAc), as important to valence encoding. The advent of modern tools in neuroscience has allowed further dissection of these regions to identify specific populations of neurons signaling the valence of environmental stimuli. In this review, we focus upon recent work examining the mechanisms of valence encoding, and provide a model for the systematic investigation of valence within anatomically-, genetically-, and functionally defined populations of neurons. PMID:26647973

  9. Limiting law excess sum rule for polyelectrolytes.

    Science.gov (United States)

    Landy, Jonathan; Lee, YongJin; Jho, YongSeok

    2013-11-01

    We revisit the mean-field limiting law screening excess sum rule that holds for rodlike polyelectrolytes. We present an efficient derivation of this law that clarifies its region of applicability: The law holds in the limit of small polymer radius, measured relative to the Debye screening length. From the limiting law, we determine the individual ion excess values for single-salt electrolytes. We also consider the mean-field excess sum away from the limiting region, and we relate this quantity to the osmotic pressure of a dilute polyelectrolyte solution. Finally, we consider numerical simulations of many-body polymer-electrolyte solutions. We conclude that the limiting law often accurately describes the screening of physical charged polymers of interest, such as extended DNA.

  10. Geometric optimization and sums of algebraic functions

    KAUST Repository

    Vigneron, Antoine E.

    2014-01-01

    We present a new optimization technique that yields the first FPTAS for several geometric problems. These problems reduce to optimizing a sum of nonnegative, constant description complexity algebraic functions. We first give an FPTAS for optimizing such a sum of algebraic functions, and then we apply it to several geometric optimization problems. We obtain the first FPTAS for two fundamental geometric shape-matching problems in fixed dimension: maximizing the volume of overlap of two polyhedra under rigid motions and minimizing their symmetric difference. We obtain the first FPTAS for other problems in fixed dimension, such as computing an optimal ray in a weighted subdivision, finding the largest axially symmetric subset of a polyhedron, and computing minimum-area hulls.

  11. Second harmonic generation and sum frequency generation

    International Nuclear Information System (INIS)

    Pellin, M.J.; Biwer, B.M.; Schauer, M.W.; Frye, J.M.; Gruen, D.M.

    1990-01-01

    Second harmonic generation and sum frequency generation are increasingly being used as in situ surface probes. These techniques are coherent and inherently surface sensitive by the nature of the mediums response to intense laser light. Here we will review these two techniques using aqueous corrosion as an example problem. Aqueous corrosion of technologically important materials such as Fe, Ni and Cr proceeds from a reduced metal surface with layer by layer growth of oxide films mitigated by compositional changes in the chemical makeup of the growing film. Passivation of the metal surface is achieved after growth of only a few tens of atomic layers of metal oxide. Surface Second Harmonic Generation and a related nonlinear laser technique, Sum Frequency Generation have demonstrated an ability to probe the surface composition of growing films even in the presence of aqueous solutions. 96 refs., 4 figs

  12. Isovector giant monopole resonances: A sum-rule approach

    International Nuclear Information System (INIS)

    Goeke, K.; Bonn Univ.; Castel, B.

    1980-01-01

    Several useful sum rules associated with isovector giant monopole resonances are calculated for doubly closed shell nuclei. The calculation is based on techniques known from constrained and adiabatic time-dependent Hartree-Fock theories and assume various Skyrme interactions. The results obtained form, together with the compiled literature, the basis for a quantitative description of the RPA strength distribution in terms of energy-weighted moments. These, together with strength distribution properties, are determined by a hierarchy of determinantal relations between moments. The isovector giant monopole resonance turns out to be a rather broad resonance centered at E = 46 Asup(-1/10) MeV with an extended width of more than 16 MeV. The consequences regarding isospin impurities in the nuclear ground state are discussed. (orig.)

  13. Old tensor mesons in QCD sum rules

    International Nuclear Information System (INIS)

    Aliev, T.M.; Shifman, M.A.

    1981-01-01

    Tensor mesons f, A 2 and A 3 are analyzed within the framework of QCD sum rules. The effects of gluon and quark condensate is accounted for phenomenologically. Accurate estimates of meson masses and coupling constants of the lowest-lying states are obtained. It is shown that the masses are reproduced within theoretical uncertainty of about 80 MeV. The coupling of f meson to the corresponding quark current is determined. The results are in good aqreement with experimental data [ru

  14. Singlet axial constant from QCD sum rules

    International Nuclear Information System (INIS)

    Belitskij, A.V.; Teryaev, O.V.

    1995-01-01

    We analyze the singlet axial form factor of the proton for small momentum transferred in the framework of QCD sum rules using the interpolating nucleon current which explicitly accounts for the gluonic degrees of freedom. As the result we come to the quantitative prediction of the singlet axial constant. It is shown that the bilocal power corrections play the most important role in the analysis. 21 refs., 3 figs

  15. Beautiful mesons from QCD spectral sum rules

    International Nuclear Information System (INIS)

    Narison, S.

    1991-01-01

    We discuss the beautiful meson from the point of view of the QCD spectral sum rules (QSSR). The bottom quark mass and the mixed light quark-gluon condensates are determined quite accurately. The decay constant f B is estimated and we present some arguments supporting this result. The decay constants and the masses of the other members of the beautiful meson family are predicted. (orig.)

  16. Features of the core-valence luminescence and electron energy band structure of A1-xCsxCaCl3 (A = K,Rb) crystals

    International Nuclear Information System (INIS)

    Chornodolskyy, Ya; Stryganyuk, G; Syrotyuk, S; Voloshinovskii, A; Rodnyi, P

    2007-01-01

    From luminescence spectroscopy of CsCaCl 3 , Rb 1-x Cs x CaCl 3 and K 1-x Cs x CaCl 3 crystals, we have found evidence for intrinsic and impurity core-valence luminescence due to the radiative recombination of valence electrons with the holes of intrinsic or impurity 5p Cs + core states. The structural similarity of core-valence luminescence spectra has been revealed for the A 1-x Cs x CaCl 3 (A = K,Rb) crystals investigated. The electron energy structure of the CsCaCl 3 crystal has been calculated using the pseudopotential approach taking into account the gradient corrections for the exchange-correlation energy. The calculated density of the electronic states of CsCaCl 3 has been compared with corresponding parameters obtained from the analysis of core-valence luminescence spectra

  17. A 2-categorical state sum model

    Energy Technology Data Exchange (ETDEWEB)

    Baratin, Aristide, E-mail: abaratin@uwaterloo.ca [Department of Applied Mathematics, University of Waterloo, 200 University Ave W, Waterloo, Ontario N2L 3G1 (Canada); Freidel, Laurent, E-mail: lfreidel@perimeterinstitute.ca [Perimeter Institute for Theoretical Physics, 31 Caroline Str. N, Waterloo, Ontario N2L 2Y5 (Canada)

    2015-01-15

    It has long been argued that higher categories provide the proper algebraic structure underlying state sum invariants of 4-manifolds. This idea has been refined recently, by proposing to use 2-groups and their representations as specific examples of 2-categories. The challenge has been to make these proposals fully explicit. Here, we give a concrete realization of this program. Building upon our earlier work with Baez and Wise on the representation theory of 2-groups, we construct a four-dimensional state sum model based on a categorified version of the Euclidean group. We define and explicitly compute the simplex weights, which may be viewed a categorified analogue of Racah-Wigner 6j-symbols. These weights solve a hexagon equation that encodes the formal invariance of the state sum under the Pachner moves of the triangulation. This result unravels the combinatorial formulation of the Feynman amplitudes of quantum field theory on flat spacetime proposed in A. Baratin and L. Freidel [Classical Quantum Gravity 24, 2027–2060 (2007)] which was shown to lead after gauge-fixing to Korepanov’s invariant of 4-manifolds.

  18. A study of the valence shell spectroscopic and thermodynamic properties of trifluoronitrosomethane cations

    International Nuclear Information System (INIS)

    Graham, D.M.; Powis, I.; Underwood, J.G.; Shaw, D.A.; Holland, D.M.P.

    2012-01-01

    Highlights: ► Fragmentation processes in CF 3 NO have been studied using mass spectrometry. ► Singly charged atomic fragments have been observed. ► Experimental appearance energies have been compared to thermochemical estimates. ► Hartree Fock transition energies and oscillator strengths have been calculated. - Abstract: A time-of-flight mass spectrometry study has been carried out to investigate the fragmentation processes occurring in trifluoronitrosomethane (CF 3 NO) as a result of valence shell photoionisation. Synchrotron radiation has been used to record spectra in the photon energy range ∼10–42 eV, and appearance energies have been determined for 10 fragment ions. At high excitation energies, singly charged atomic fragments have been observed. For the main dissociation channels, leading to the formation of NO + , CF 2 + or CF 3 + , the experimental appearance energies have been compared with thermochemical estimates, and a satisfactory agreement has been found. Structure observed in the total ion yield curve has been interpreted with the aid of excited state transition energies and oscillator strengths obtained in a time-dependent Hartree Fock calculation. The theoretical results show that configuration interaction strongly affects many of the valence states. A HeI excited photoelectron spectrum of CF 3 NO has been measured and the orbital ionisation energies have been compared with theoretical values computed using the Outer Valence Green’s Function approach. A large Franck–Condon gap is observed between the 12a′ (n - ) and the 11a ′ state bands, in accord with the calculated vertical ionisation energies of 10.87 and 16.32 eV for the 12a′ (n − ) and the 11a′ (n + ) orbitals, respectively. In the ion yield curve, the corresponding energy range is strongly influenced by autoionising valence states.

  19. Forward Compton scattering with weak neutral current: Constraints from sum rules

    Directory of Open Access Journals (Sweden)

    Mikhail Gorchtein

    2015-07-01

    Full Text Available We generalize forward real Compton amplitude to the case of the interference of the electromagnetic and weak neutral current, formulate a low-energy theorem, relate the new amplitudes to the interference structure functions and obtain a new set of sum rules. We address a possible new sum rule that relates the product of the axial charge and magnetic moment of the nucleon to the 0th moment of the structure function g5(ν,0. For the dispersive γZ-box correction to the proton's weak charge, the application of the GDH sum rule allows us to reduce the uncertainty due to resonance contributions by a factor of two. The finite energy sum rule helps addressing the uncertainty in that calculation due to possible duality violations.

  20. Decay of Wannier-Mott excitons interacting with acoustic phonon in semiconductors with a degenerate valence band

    International Nuclear Information System (INIS)

    Nguyen Toan Thang; Nguyen Ai Viet; Nguyen Hong Quang

    1987-06-01

    Decay probabilities of light and heavy excitons interacting with acoustic phonons in cubic semiconductors with a degenerate valence band are calculated. The numerical results for GaAs showed that the decay probability of the light exciton is much greater than that of the heavy one. (author). 10 refs, 1 fig

  1. Effects of Electric Field on the Valence-Bond Property of an Electron in a Quantum-Dot Molecule

    Institute of Scientific and Technical Information of China (English)

    王立民; 罗莹; 马本堃

    2002-01-01

    The electronic structure of the quantum-dot molecules in an electric field is investigated by the finite element method with the effective mass approximation. The numerical calculation results show that the valence bond of the quantum-dot molecule alternates between covalent bonds and ionic bonds as the electric field increases. The valence-bond property can be reflected by the oscillator strength of the intraband transition. The bound state with the highest energy level in the quantum-dot molecule gradually changes into a quasibound state when the electric field increases.

  2. Emotion and language: Valence and arousal affect word recognition

    Science.gov (United States)

    Brysbaert, Marc; Warriner, Amy Beth

    2014-01-01

    Emotion influences most aspects of cognition and behavior, but emotional factors are conspicuously absent from current models of word recognition. The influence of emotion on word recognition has mostly been reported in prior studies on the automatic vigilance for negative stimuli, but the precise nature of this relationship is unclear. Various models of automatic vigilance have claimed that the effect of valence on response times is categorical, an inverted-U, or interactive with arousal. The present study used a sample of 12,658 words, and included many lexical and semantic control factors, to determine the precise nature of the effects of arousal and valence on word recognition. Converging empirical patterns observed in word-level and trial-level data from lexical decision and naming indicate that valence and arousal exert independent monotonic effects: Negative words are recognized more slowly than positive words, and arousing words are recognized more slowly than calming words. Valence explained about 2% of the variance in word recognition latencies, whereas the effect of arousal was smaller. Valence and arousal do not interact, but both interact with word frequency, such that valence and arousal exert larger effects among low-frequency words than among high-frequency words. These results necessitate a new model of affective word processing whereby the degree of negativity monotonically and independently predicts the speed of responding. This research also demonstrates that incorporating emotional factors, especially valence, improves the performance of models of word recognition. PMID:24490848

  3. Breakdown of rotational symmetry at semiconductor interfaces; a microscopic description of valence subband mixing

    International Nuclear Information System (INIS)

    Cortez, S.; Krebs, O.; Voisin, P.

    2000-01-01

    The recently discovered in-plane optical anisotropy of [001]-grown quantum wells offers a new theoretical and experimental insight into the electronic properties of semiconductor interfaces. We first discuss the coupling of X and Y valence bands due to the breakdown of rotation inversion symmetry at a semiconductor hetero-interface, with special attention to its dependence on effective parameters such as valence band offset. The intracell localization of Bloch functions is explained from simple theoretical arguments and evaluated numerically from a pseudo-potential microscopic model. The role of envelope functions is considered, and we discuss the specific case of non-common atom interfaces. Experimental results and applications to interface characterization are presented. These calculations give a microscopic justification, and establish the limits of the heuristic 'H BF ' model. (author)

  4. Quantum electrodynamic corrections for the valence shell in heavy many-electron atoms

    International Nuclear Information System (INIS)

    Thierfelder, C.; Schwerdtfeger, P.

    2010-01-01

    We present quantum electrodynamic (QED) calculations within the picture of bound-state QED for the frequency-dependent Breit interaction between electrons, the vacuum polarization, and the electron self-energy correction starting from the Dirac-Coulomb Hamiltonian for the ionization potentials of the group 1, 2, 11, 12, 13, and 18 elements of the periodic table, and down to the superheavy elements up to nuclear charge Z=120. The results for the s-block elements are in very good agreement with earlier studies by Labzowsky et al. [Phys. Rev. A 59, 2707 (1999)]. We discuss the influence of the variational versus perturbative treatment of the Breit interaction for valence-space ionization potentials. We argue that the lowest-order QED contributions become as important as the Breit interaction for ionization potentials out of the valence s shell.

  5. The valence electron structure and property analysis of TiC

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The valence electron structure of TiC was calculated by using the empirical electron theory of solids and molecules. The calculated results show that with the increase of temperature the number of common electrons of TiC increases, which indicates that TiC has a good thermal sta-bility; and there exists a close relationship between hardness and brittleness of TiC. According to the number of lattice electrons, the differences among the crystals with different structures can be explained qualitatively. Using the "bond- strengthening factor", the differences of hardness among the crystals with different structures can also be qualitatively explained to some extent.

  6. Momentum distributions and binding energies for the valence orbitals of methanol

    International Nuclear Information System (INIS)

    Minchinton, A.; Brion, C.E.; Weigold, E.

    1981-06-01

    Methanol has been studied by binary (e,2e) coincidence spectroscopy at 1200 eV using symmetric non-coplanar geometry. The binding energy spectrum has been determined in the energy range up to 46eV at azimuthal angles of 0 deg. and 7 deg. Momentum distributions measured for the valence orbitals are compared with calculations using the wave functions (essentially double-zeta quality) reported by Snyder and Basch. Agreement is generally quite good except for the outermost orbitals and the 5a' orbital which all show somewhat larger low momentum components than predicted by the calculations. This is indicative of a more spatially extended orbital than is predicted

  7. On the electrical conductivity for the mixed-valence model with d-f correlations

    International Nuclear Information System (INIS)

    Borgiel, W.; Matlak, M.

    1984-08-01

    The static electrical conductivity of mixed-valence systems is calculated in the model of Matlak and Nolting [Solid State Commun., 47, 11 (1983); Z. Phys., B55, 103 (1984)]. The method takes into account the atomic properties more exactly than those connected with bands, and hence emphasizes the ionic aspect of the problem in some way; indeed, the calculations overestimate the atomic properties. Some results are presented in a graph. It is found that the electrical conductivity depends strongly on temperature and the electron-hole attraction constant

  8. Auger electron emission initiated by the creation of valence-band holes in graphene by positron annihilation.

    Science.gov (United States)

    Chirayath, V A; Callewaert, V; Fairchild, A J; Chrysler, M D; Gladen, R W; Mcdonald, A D; Imam, S K; Shastry, K; Koymen, A R; Saniz, R; Barbiellini, B; Rajeshwar, K; Partoens, B; Weiss, A H

    2017-07-13

    Auger processes involving the filling of holes in the valence band are thought to make important contributions to the low-energy photoelectron and secondary electron spectrum from many solids. However, measurements of the energy spectrum and the efficiency with which electrons are emitted in this process remain elusive due to a large unrelated background resulting from primary beam-induced secondary electrons. Here, we report the direct measurement of the energy spectra of electrons emitted from single layer graphene as a result of the decay of deep holes in the valence band. These measurements were made possible by eliminating competing backgrounds by employing low-energy positrons (holes by annihilation. Our experimental results, supported by theoretical calculations, indicate that between 80 and 100% of the deep valence-band holes in graphene are filled via an Auger transition.

  9. Influence of changes in the valence electronic configuration on the structure of L-X-ray spectra of molybdenum

    International Nuclear Information System (INIS)

    Polasik, M; Koziol, K; Slabkowska, K; Czarnota, M; Pajek, M

    2009-01-01

    Extensive multiconfiguration Dirac-Fock (MCDF) calculations with the inclusion of the transverse (Breit) interaction and QED corrections have been carried out on molybdenum to explain the dependence of the structure of Lα 1,2 and Lβ 1 lines on the changes in configurations of the valence electrons belonging to two different configuration types: three open-shell 4d 6-r 5s r (r = 2,1,0) configurations and one closed-shell 4d 4 3/2 5s 2 configuration. It has been found that the MCDF predictions for open-shell valence configurations (4d 4 5s 2 , 4d 5 5s 1 , 4d 6 5s 0 ) much better reproduce observed structure of Lα 1,2 lines in X-ray spectra of molybdenum than closed-shell 4d 4 3/2 5s 2 valence configuration. The influence of changes in the valence electronic configuration on the structure of L-X-ray spectra of molybdenum is noticeable. Moreover, the observation of the shapes of L-X-ray spectra seems to be very good method to investigate the changes of the valence electronic configuration caused by the chemical environment.

  10. Effects of Nb and Si on densities of valence electrons in bulk and defects of Fe3Al alloys

    Institute of Scientific and Technical Information of China (English)

    邓文; 钟夏平; 黄宇阳; 熊良钺; 王淑荷; 郭建亭; 龙期威

    1999-01-01

    Positron lifetime measurements have been performed in binary Fe3Al and Fe3Al doping with Nb or Si alloys. The densities of valence electrons of the bulk and microdefects in all tested samples have been calculated by using the positron lifetime parameters. Density of valence electron is low in the bulk of Fe3Al alloy. It indicates that, the 3d electrons in a Fe atom have strong-localized properties and tend to form covalent bonds with Al atoms, and the bonding nature in Fe3Al is a mixture of metallic and covalent bonds. The density of valence electron is very low in the defects of Fe3Al grain boundary, which makes the bonding cohesion in grain boundary quite weak. The addition of Si to Fe3Al gives rise to the decrease of the densities of valence electrons in the bulk and the grain boundary thus the metallic bonding cohesion. This makes the alloy more brittle. The addition of Nb to Fe3Al results in the decrease of the ordering energy of the alloy and increases the density of valence electron and th

  11. Playing a zero-sum game?

    DEFF Research Database (Denmark)

    Triantafillou, Peter

    2017-01-01

    Supreme audit institutions (SAIs) are fundamental institutions in liberal democracies as they enable control of the exercise of state power. In order to maintain this function, SAIs must enjoy a high level of independence. Moreover, SAIs are increasingly expected to be also relevant for government...... and the execution of its policies by way of performance auditing. This article examines how and why the performance auditing of the Danish SAI pursues independence and relevance. It is argued that, in general, the simultaneous pursuit of independence and relevance is highly challenging and amounts to a zero-sum or...

  12. Revised Mulliken Electronegativities I. Calculation and Conversion to Pauling Units.

    Science.gov (United States)

    Bratsch, Steven G.

    1988-01-01

    Discusses a revision and extension of the Mulliken electronegativity scale to consider 50 elements. Describes the calculation of valence-state promotion energies and Mulliken atomic electronegativities and the conversion of Mulliken electronegativities to Pauling units. (CW)

  13. Valence, magnetism and conduction in the intermediate valence compounds: the case SmB6

    International Nuclear Information System (INIS)

    Derr, J.

    2006-09-01

    In some rare earth based compounds, the 4f level is situated so close to the Fermi level that the valence of the compound can become intermediate between two integer values. The so called 'intermediate valence' compound of Samarium hexaboride (SmB 6 ) is one typical example of the exciting physics which can result from this quantum equilibrium between two valence configurations. The first configuration (Sm 2+ ) corresponds to an insulating and non magnetic state whereas the second one (Sm 3+ ) would theoretically give a magnetic and metallic ground state. This dissertation deals with the influence of pressure on this equilibrium. Specific heat measurements under pressure evidenced a new long range magnetic ordering for pressures higher than p c ∼ 10 GPa. On another hand, transport measurements measured for the first time in good conditions of hydrostatics found a reliable and reproducible critical pressure for the insulator to metal transition equal to p c . The phase diagram of SmB 6 is now well known and the observation for the first time of a magnetic anomaly in the high pressure resistivity curves certifies that the onset of the magnetic phase really coincide with the closure of the gap. This change at the critical pressure p c is discussed in a general frame taking into account the Kondo lattice temperature as a key parameter for the renormalization of the wavefunction from one integer configuration to the other whereas the valence itself is still intermediate. This general idea seems to be valid also for other systems studied in this dissertation like SmS or TmSe and could even be valid for more general cases (Ytterbium, Cerium). In the same time, resistivity measurements under uniaxial stress were undertaken. The result is a strong anisotropy effect observed on the pressure dependence of the residual resistivity in the compound SmB 6 . The comparison with the transport under hydrostatic conditions enables us to consider a new idea for the nature of the gap

  14. Borel sum rules for octet baryons in nuclear medium

    International Nuclear Information System (INIS)

    Kondo, Y.; Morimatsu, O.

    1992-06-01

    Borel sum rules are examined for octet baryons in the nuclear medium. First, it is noticed that in the medium the dispersion relation is realized for the retarded correlation Π R (ω, q 2 ) in the energy ω. Then, Π R (ω, q 2 ) is split into even and odd parts of ω in order to apply the Borel transformation. The obtained Borel sum rules differ from those of previous works. The mass shifts of octet baryons are calculated in the leading order of the operator product expansion with linear density approximation for the condensates. It is found that both scalar and vector condensates of the quark field, and + q>, induce attraction to the octet baryons in the medium in contrast to the results of previous works. It is also found that |δM N | > |δM Λ | > |δM Σ | ∼ |δM Ξ |. The absolute values, however, turn out to be one order of magnitude larger than those empirically known if a Borel mass of around 1 GeV is used in the present approximation. (author)

  15. Sum rules for four-spinon dynamic structure factor in XXX model

    International Nuclear Information System (INIS)

    Si Lakhal, B.; Abada, A.

    2005-01-01

    In the context of the antiferromagnetic spin 12 Heisenberg quantum spin chain (XXX model), we estimate the contribution of the exact four-spinon dynamic structure factor S 4 by calculating a number of sum rules the total dynamic structure factor S is known to satisfy exactly. These sum rules are: the static susceptibility, the integrated intensity, the total integrated intensity, the first frequency moment and the nearest-neighbor correlation function. We find that the contribution of S 4 is between 1% and 2.5%, depending on the sum rule, whereas the contribution of the exact two-spinon dynamic structure factor S 2 is between 70% and 75%. The calculations are numerical and Monte Carlo based. Good statistics are obtained

  16. Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

    International Nuclear Information System (INIS)

    Zheng, Y.; Brion, C.E.; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E.; Chakravorty, S.J.; Davidson, E.R.; Sgamellotti, A.; von Niessen, W.

    1996-01-01

    The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green's function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs

  17. Optical gain and gain suppression of quantum-well lasers with valence band mixing

    International Nuclear Information System (INIS)

    Ahn, D.; Chuang, S.L.

    1990-01-01

    The effects of valence band mixing on the nonlinear gains of quantum-well lasers are studied theoretically. The authors' analysis is based on the multiband effective-mass theory and the density matrix formalism with intraband relaxation taken into account. The gain and the gain-suppression coefficient of a quantum-well laser are calculated from the complex optical susceptibility obtained by the density matrix formulation with the theoretical dipole moments obtained from the multiband effective-mass theory. The calculated gain spectrum shows that there are remarkable differences (both in peak amplitude and spectral shape) between our model with valence band mixing and the conventional parabolic band model. The shape of the gain spectrum calculated by the authors' model becomes more symmetric due to intraband relaxation together with nonparabolic energy dispersions and is closer to the experimental observations when compared with the conventional method using the parabolic band model and the multiband effective-mass calculation without intraband relaxation. Both give quite asymmetric gain spectra. Optical intensity in the GaAs active region is estimated by solving rate equations for the stationary states with nonlinear gain suppression. The authors calculate the mode gain for the resonant mode including the gain suppression, which results in spectral hole burning of the gain spectrum

  18. Structural relations of harmonic sums and Mellin transformers at weight w=6

    Energy Technology Data Exchange (ETDEWEB)

    Bluemlein, Johannes

    2009-01-15

    We derive the structural relations between nested harmonic sums and the corresponding Mellin transforms of Nielsen integrals and harmonic polylogarithms at weight w=6. They emerge in the calculations of massless single-scale quantities in QED and QCD, such as anomalous dimensions and Wilson coefficients, to 3- and 4-loop order. We consider the set of the multiple harmonic sums at weight six without index {l_brace}-1{r_brace}. This restriction is sufficient for all known physical cases. The structural relations supplement the algebraic relations, due to the shuffle product between harmonic sums, studied earlier. The original amount of 486 possible harmonic sums contributing at weight w=6 reduces to 99 sums with no index {l_brace}-1{r_brace}. Algebraic and structural relations lead to a further reduction to 20 basic functions. These functions supplement the set of 15 basic functions up to weight w=5 derived formerly. We line out an algorithm to obtain the analytic representation of the basic sums in the complex plane. (orig.)

  19. Statistical sum of bosonic string, compactified on an orbifold

    International Nuclear Information System (INIS)

    Morozov, A.; Ol'shanetskij, M.

    1986-01-01

    Expression for statistical sum of bosonic string, compactified on a singular orbifold, is presented. All the information about the orbifold is encoded the specific combination of theta-functions, which the statistical sum is expressed through

  20. Robinson's radiation damping sum rule: Reaffirmation and extension

    International Nuclear Information System (INIS)

    Mane, S.R.

    2011-01-01

    Robinson's radiation damping sum rule is one of the classic theorems of accelerator physics. Recently Orlov has claimed to find serious flaws in Robinson's proof of his sum rule. In view of the importance of the subject, I have independently examined the derivation of the Robinson radiation damping sum rule. Orlov's criticisms are without merit: I work through Robinson's derivation and demonstrate that Orlov's criticisms violate well-established mathematical theorems and are hence not valid. I also show that Robinson's derivation, and his damping sum rule, is valid in a larger domain than that treated by Robinson himself: Robinson derived his sum rule under the approximation of a small damping rate, but I show that Robinson's sum rule applies to arbitrary damping rates. I also display more concise derivations of the sum rule using matrix differential equations. I also show that Robinson's sum rule is valid in the vicinity of a parametric resonance.

  1. A new generalization of Hardy–Berndt sums

    Indian Academy of Sciences (India)

    4,11,18]. Berndt and Goldberg [4] found analytic properties of these sums and established infinite trigonometric series representations for them. The most important properties of Hardy–. Berndt sums are reciprocity theorems due to Berndt [3] ...

  2. Isospin sum rules for inclusive cross-sections

    NARCIS (Netherlands)

    Rotelli, P.; Suttorp, L.G.

    1972-01-01

    A systematic analysis of isospin sum rules is presented for the distribution functions of strong, electromagnetic weak inclusive processes. The general expression for these sum rules is given and some new examples are presented.

  3. Effect of valence on the electromigration in silver

    International Nuclear Information System (INIS)

    Nguyen Van Doan

    1970-01-01

    It is shown that the apparent effective valence Z B ** of a solute deduced from experiments differs from the true effective valence Z B * defined in the atomic models by a corrective term due to the 'vacancy flow effect'. The experimental results suggest that this corrective term is very important and that it is negative for transition elements; this hypothesis is confirmed for the case of iron in a copper matrix. For the elements to the right of silver in the periodic table, where the correction can be neglected, the effective valence of the solute varies linearly with z (z + 1), z being the difference between the valency of the solute and the solvent; in contrast, the further the solute is from the solvent in the periodic table the more nearly the electronic structure of the ion at the saddle point resembles that of the ion at the equilibrium position. (author) [fr

  4. Hole energy and momentum distributions in valence bands

    International Nuclear Information System (INIS)

    Laan, G. van der.

    1982-01-01

    In order to understand the electrical and magnetic properties of solids, the knowledge of the density of states and the dispersion relation of the valence bands is indispensable. This thesis offers some alternative methods to obtain information about the nature of the valence band. Part A deals with the energy distribution of the photoelectrons. A simple model, which explains the core hole satellite structure in compounds with large correlation effects between the valence band holes and the created photo-hole, is outlined. CuCl, CuX 2 (X = F Cl and Br) are studied, by photoemission and Auger electron spectroscopies in determining the valence band properties. Part B deals with the simultaneous measurement of the energy and the wave vector of the emitted electrons. A practical example is given for the determination of the dispersion relation in copper. The measurements of a surface resonance band and the distribution of the secondary electrons are also reported. (Auth.)

  5. QCD sum-rules for V-A spectral functions

    International Nuclear Information System (INIS)

    Chakrabarti, J.; Mathur, V.S.

    1980-01-01

    The Borel transformation technique of Shifman et al is used to obtain QCD sum-rules for V-A spectral functions. In contrast to the situation in the original Weinberg sum-rules and those of Bernard et al, the problem of saturating the sum-rules by low lying resonances is brought under control. Furthermore, the present sum-rules, on saturation, directly determine useful phenomenological parameters

  6. 7 CFR 42.132 - Determining cumulative sum values.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 2 2010-01-01 2010-01-01 false Determining cumulative sum values. 42.132 Section 42... Determining cumulative sum values. (a) The parameters for the on-line cumulative sum sampling plans for AQL's... 3 1 2.5 3 1 2 1 (b) At the beginning of the basic inspection period, the CuSum value is set equal to...

  7. Deriving the Normalized Min-Sum Algorithm from Cooperative Optimization

    OpenAIRE

    Huang, Xiaofei

    2006-01-01

    The normalized min-sum algorithm can achieve near-optimal performance at decoding LDPC codes. However, it is a critical question to understand the mathematical principle underlying the algorithm. Traditionally, people thought that the normalized min-sum algorithm is a good approximation to the sum-product algorithm, the best known algorithm for decoding LDPC codes and Turbo codes. This paper offers an alternative approach to understand the normalized min-sum algorithm. The algorithm is derive...

  8. Modulation of motor-meaning congruity effects for valenced words

    OpenAIRE

    Brookshire, Geoffrey; Ivry, Richard; Casasanto, Daniel

    2010-01-01

    We investigated the extent to which emotionally valenced words automatically cue spatio-motor representations. Participants made speeded button presses, moving their hand upward or downward while viewing words with positive or negative valence. Only the color of the words was relevant to the response; on target trials, there was no requirement to read the words or process their meaning. In Experiment 1, upward responses were faster for positive words, and downward for negative words. This eff...

  9. Thermal Properties of Light Tensor Mesons via QCD Sum Rules

    Directory of Open Access Journals (Sweden)

    K. Azizi

    2015-01-01

    Full Text Available The thermal properties of f2(1270, a2(1320, and K2*(1430 light tensor mesons are investigated in the framework of QCD sum rules at finite temperature. In particular, the masses and decay constants of the light tensor mesons are calculated taking into account the new operators appearing at finite temperature. The numerical results show that, at the point at which the temperature-dependent continuum threshold vanishes, the decay constants decrease with amount of (70–85% compared to their vacuum values, while the masses diminish about (60–72% depending on the kinds of the mesons under consideration. The results obtained at zero temperature are in good consistency with the experimental data as well as the existing theoretical predictions.

  10. Gottfried sum rule and mesonic exchanges in deuteron

    International Nuclear Information System (INIS)

    Kaptari, L.P.

    1991-01-01

    Recent NMC data on the experimental value of the Gottfried Sum are discussed. It is shown that the Gottfried Sum is sensitive to the nuclear structure corrections, viz. themesonic exchanges and binding effects. A new estimation of the Gottfried Sum is given. The obtained result is close to the quark-parton prediction of 1/3. 11 refs.; 2 figs

  11. Extremal extensions for the sum of nonnegative selfadjoint relations

    NARCIS (Netherlands)

    Hassi, Seppo; Sandovici, Adrian; De Snoo, Henk; Winkler, Henrik

    2007-01-01

    The sum A + B of two nonnegative selfadjoint relations (multivalued operators) A and B is a nonnegative relation. The class of all extremal extensions of the sum A + B is characterized as products of relations via an auxiliary Hilbert space associated with A and B. The so-called form sum extension

  12. Moments of the weighted sum-of-digits function | Larcher ...

    African Journals Online (AJOL)

    The weighted sum-of-digits function is a slight generalization of the well known sum-of-digits function with the difference that here the digits are weighted by some weights. So for example in this concept also the alternated sum-of-digits function is included. In this paper we compute the first and the second moment of the ...

  13. 7 CFR 1726.205 - Multiparty lump sum quotations.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 11 2010-01-01 2010-01-01 false Multiparty lump sum quotations. 1726.205 Section 1726....205 Multiparty lump sum quotations. The borrower or its engineer must contact a sufficient number of... basis of written lump sum quotations, the borrower will select the supplier or contractor based on the...

  14. An Improved Isotropic Periodic Sum Method That Uses Linear Combinations of Basis Potentials

    KAUST Repository

    Takahashi, Kazuaki Z.

    2012-11-13

    Isotropic periodic sum (IPS) is a technique that calculates long-range interactions differently than conventional lattice sum methods. The difference between IPS and lattice sum methods lies in the shape and distribution of remote images for long-range interaction calculations. The images used in lattice sum calculations are identical to those generated from periodic boundary conditions and are discretely positioned at lattice points in space. The images for IPS calculations are "imaginary", which means they do not explicitly exist in a simulation system and are distributed isotropically and periodically around each particle. Two different versions of the original IPS method exist. The IPSn method is applied to calculations for point charges, whereas the IPSp method calculates polar molecules. However, both IPSn and IPSp have their advantages and disadvantages in simulating bulk water or water-vapor interfacial systems. In bulk water systems, the cutoff radius effect of IPSn strongly affects the configuration, whereas IPSp does not provide adequate estimations of water-vapor interfacial systems unless very long cutoff radii are used. To extend the applicability of the IPS technique, an improved IPS method, which has better accuracy in both homogeneous and heterogeneous systems has been developed and named the linear-combination-based isotropic periodic sum (LIPS) method. This improved IPS method uses linear combinations of basis potentials. We performed molecular dynamics (MD) simulations of bulk water and water-vapor interfacial systems to evaluate the accuracy of the LIPS method. For bulk water systems, the LIPS method has better accuracy than IPSn in estimating thermodynamic and configurational properties without the countercharge assumption, which is used for IPSp. For water-vapor interfacial systems, LIPS has better accuracy than IPSp and properly estimates thermodynamic and configurational properties. In conclusion, the LIPS method can successfully estimate

  15. An Improved Isotropic Periodic Sum Method That Uses Linear Combinations of Basis Potentials

    KAUST Repository

    Takahashi, Kazuaki Z.; Narumi, Tetsu; Suh, Donguk; Yasuoka, Kenji

    2012-01-01

    Isotropic periodic sum (IPS) is a technique that calculates long-range interactions differently than conventional lattice sum methods. The difference between IPS and lattice sum methods lies in the shape and distribution of remote images for long-range interaction calculations. The images used in lattice sum calculations are identical to those generated from periodic boundary conditions and are discretely positioned at lattice points in space. The images for IPS calculations are "imaginary", which means they do not explicitly exist in a simulation system and are distributed isotropically and periodically around each particle. Two different versions of the original IPS method exist. The IPSn method is applied to calculations for point charges, whereas the IPSp method calculates polar molecules. However, both IPSn and IPSp have their advantages and disadvantages in simulating bulk water or water-vapor interfacial systems. In bulk water systems, the cutoff radius effect of IPSn strongly affects the configuration, whereas IPSp does not provide adequate estimations of water-vapor interfacial systems unless very long cutoff radii are used. To extend the applicability of the IPS technique, an improved IPS method, which has better accuracy in both homogeneous and heterogeneous systems has been developed and named the linear-combination-based isotropic periodic sum (LIPS) method. This improved IPS method uses linear combinations of basis potentials. We performed molecular dynamics (MD) simulations of bulk water and water-vapor interfacial systems to evaluate the accuracy of the LIPS method. For bulk water systems, the LIPS method has better accuracy than IPSn in estimating thermodynamic and configurational properties without the countercharge assumption, which is used for IPSp. For water-vapor interfacial systems, LIPS has better accuracy than IPSp and properly estimates thermodynamic and configurational properties. In conclusion, the LIPS method can successfully estimate

  16. Explaining the effect of event valence on unrealistic optimism.

    Science.gov (United States)

    Gold, Ron S; Brown, Mark G

    2009-05-01

    People typically exhibit 'unrealistic optimism' (UO): they believe they have a lower chance of experiencing negative events and a higher chance of experiencing positive events than does the average person. UO has been found to be greater for negative than positive events. This 'valence effect' has been explained in terms of motivational processes. An alternative explanation is provided by the 'numerosity model', which views the valence effect simply as a by-product of a tendency for likelihood estimates pertaining to the average member of a group to increase with the size of the group. Predictions made by the numerosity model were tested in two studies. In each, UO for a single event was assessed. In Study 1 (n = 115 students), valence was manipulated by framing the event either negatively or positively, and participants estimated their own likelihood and that of the average student at their university. In Study 2 (n = 139 students), valence was again manipulated and participants again estimated their own likelihood; additionally, group size was manipulated by having participants estimate the likelihood of the average student in a small, medium-sized, or large group. In each study, the valence effect was found, but was due to an effect on estimates of own likelihood, not the average person's likelihood. In Study 2, valence did not interact with group size. The findings contradict the numerosity model, but are in accord with the motivational explanation. Implications for health education are discussed.

  17. Valence, arousal and cognitive control: A voluntary task switching study

    Directory of Open Access Journals (Sweden)

    Jelle eDemanet

    2011-11-01

    Full Text Available The present study focused on the interplay between arousal, valence and cognitive control. To this end, we investigated how arousal and valence associated with affective stimuli influenced cognitive flexibility when switching between tasks voluntarily. Three hypotheses were tested. First, a valence hypothesis that states that the positive valence of affective stimuli will facilitate both global and task-switching performance because of increased cognitive flexibility. Second, an arousal hypothesis that states that arousal, and not valence, will specifically impair task-switching performance by strengthening the previously executed task-set. Third, an attention hypothesis that states that both cognitive and emotional control ask for limited attentional resources, and predicts that arousal will impair both global and task-switching performance. The results showed that arousal affected task-switching but not global performance, possibly by phasic modulations of the noradrenergic system that reinforces the previously executed task. In addition, positive valence only affected global performance but not task-switching performance, possibly by phasic modulations of dopamine that stimulates the general ability to perform in a multitasking environment.

  18. Emotional valence and the free-energy principle.

    Science.gov (United States)

    Joffily, Mateus; Coricelli, Giorgio

    2013-01-01

    The free-energy principle has recently been proposed as a unified Bayesian account of perception, learning and action. Despite the inextricable link between emotion and cognition, emotion has not yet been formulated under this framework. A core concept that permeates many perspectives on emotion is valence, which broadly refers to the positive and negative character of emotion or some of its aspects. In the present paper, we propose a definition of emotional valence in terms of the negative rate of change of free-energy over time. If the second time-derivative of free-energy is taken into account, the dynamics of basic forms of emotion such as happiness, unhappiness, hope, fear, disappointment and relief can be explained. In this formulation, an important function of emotional valence turns out to regulate the learning rate of the causes of sensory inputs. When sensations increasingly violate the agent's expectations, valence is negative and increases the learning rate. Conversely, when sensations increasingly fulfil the agent's expectations, valence is positive and decreases the learning rate. This dynamic interaction between emotional valence and learning rate highlights the crucial role played by emotions in biological agents' adaptation to unexpected changes in their world.

  19. Emotional valence and the free-energy principle.

    Directory of Open Access Journals (Sweden)

    Mateus Joffily

    Full Text Available The free-energy principle has recently been proposed as a unified Bayesian account of perception, learning and action. Despite the inextricable link between emotion and cognition, emotion has not yet been formulated under this framework. A core concept that permeates many perspectives on emotion is valence, which broadly refers to the positive and negative character of emotion or some of its aspects. In the present paper, we propose a definition of emotional valence in terms of the negative rate of change of free-energy over time. If the second time-derivative of free-energy is taken into account, the dynamics of basic forms of emotion such as happiness, unhappiness, hope, fear, disappointment and relief can be explained. In this formulation, an important function of emotional valence turns out to regulate the learning rate of the causes of sensory inputs. When sensations increasingly violate the agent's expectations, valence is negative and increases the learning rate. Conversely, when sensations increasingly fulfil the agent's expectations, valence is positive and decreases the learning rate. This dynamic interaction between emotional valence and learning rate highlights the crucial role played by emotions in biological agents' adaptation to unexpected changes in their world.

  20. QCD sum rules in medium and the Okamoto-Nolen-Schiffer anomaly

    International Nuclear Information System (INIS)

    Hatsuda, T.; Hogaasen, H.; Prakash, M.

    1991-01-01

    The QCD sum-rule approach for a nuclear medium is developed. The medium dependence of the neutron-proton mass difference calculated from this approach gives effects in nuclei which have direct relevance for the resolution of the Okamoto-Nolen-Schiffer anomaly

  1. The Thomas-Reiche-Kuhn sum rule and the toroid moments

    International Nuclear Information System (INIS)

    Dubovik, V.M.

    1975-01-01

    By example of the Thomas-Reiche-Kuhn sum rule a procedure is given for calculating the retardation effects in any E-transition strengths via the toroid moments. The investigation has been performed at the Laboratory of Theoretical Physics, JINR

  2. Iso-vector form factors of the delta and nucleon in QCD sum rules

    International Nuclear Information System (INIS)

    Ozpineci, A.

    2012-01-01

    Form factors are important non-perturbative properties of hadrons. They give information about the internal structure of the hadrons. In this work, iso-vector axial-vector and iso-vector tensor form factors of the nucleon and the iso-vector axial-vector Δ→N transition form factor calculations in QCD Sum Rules are presented.

  3. The nucleon axial isoscalar coupling constant and the Bjorken sum rule

    International Nuclear Information System (INIS)

    Belyaev, V.M.; Ioffe, B.L.; Kogan, Ya.I.

    1984-01-01

    The nucleon coupling constant with the axial isoscalar current entering the Bjorken sum rule for the deep inelastic scattering of polarized electrons on a polarized target is calculated in nonperturbative QCD. The result, gsub(A)sup(s) approximately 0.5, is about a factor of two smaller as compared to that of the SU(6) symmetric quark model

  4. The influence of gluonic operators on QCD sum rules for baryons

    International Nuclear Information System (INIS)

    Schall, D.

    1982-01-01

    In this thesis the operator product expansion (OPE) is extended up to operators of dimension d=10. The coefficient functions are calculated only up to order αsub(s). Thereby the performation of the OPE by means of the Schwinger operator formalism is extensively described. In the final section the sum rules for nucleon and delta are discussed. (orig./HSI) [de

  5. Complex-energy approach to sum rules within nuclear density functional theory

    Science.gov (United States)

    Hinohara, Nobuo; Kortelainen, Markus; Nazarewicz, Witold; Olsen, Erik

    2015-04-01

    Background: The linear response of the nucleus to an external field contains unique information about the effective interaction, the correlations governing the behavior of the many-body system, and the properties of its excited states. To characterize the response, it is useful to use its energy-weighted moments, or sum rules. By comparing computed sum rules with experimental values, the information content of the response can be utilized in the optimization process of the nuclear Hamiltonian or the nuclear energy density functional (EDF). But the additional information comes at a price: compared to the ground state, computation of excited states is more demanding. Purpose: To establish an efficient framework to compute energy-weighted sum rules of the response that is adaptable to the optimization of the nuclear EDF and large-scale surveys of collective strength, we have developed a new technique within the complex-energy finite-amplitude method (FAM) based on the quasiparticle random-phase approximation (QRPA). Methods: To compute sum rules, we carry out contour integration of the response function in the complex-energy plane. We benchmark our results against the conventional matrix formulation of the QRPA theory, the Thouless theorem for the energy-weighted sum rule, and the dielectric theorem for the inverse-energy-weighted sum rule. Results: We derive the sum-rule expressions from the contour integration of the complex-energy FAM. We demonstrate that calculated sum-rule values agree with those obtained from the matrix formulation of the QRPA. We also discuss the applicability of both the Thouless theorem about the energy-weighted sum rule and the dielectric theorem for the inverse-energy-weighted sum rule to nuclear density functional theory in cases when the EDF is not based on a Hamiltonian. Conclusions: The proposed sum-rule technique based on the complex-energy FAM is a tool of choice when optimizing effective interactions or energy functionals. The method

  6. Potential energy surfaces for electron dynamics modeled by floating and breathing Gaussian wave packets with valence-bond spin-coupling: An analysis of high-harmonic generation spectrum

    Science.gov (United States)

    Ando, Koji

    2018-03-01

    A model of localized electron wave packets (EWPs), floating and breathing Gaussians with non-orthogonal valence-bond spin-coupling, is applied to compute the high-harmonic generation (HHG) spectrum from a LiH molecule induced by an intense laser pulse. The characteristic features of the spectrum, a plateau up to 50 harmonic-order and a cutoff, agreed well with those from the previous time-dependent complete active-space self-consistent-field calculation [T. Sato and K. L. Ishikawa, Phys. Rev. A 91, 023417 (2015)]. In contrast to the conventional molecular orbital picture in which the Li 2s and H 1s atomic orbitals are strongly mixed, the present calculation indicates that an incoherent sum of responses of single electrons reproduces the HHG spectrum, in which the contribution from the H 1s electron dominates the plateau and cutoff, whereas the Li 2s electron contributes to the lower frequency response. The results are comprehensive in terms of the shapes of single-electron potential energy curves constructed from the localized EWP model.

  7. Sum rules for charge transition density

    Energy Technology Data Exchange (ETDEWEB)

    Gul' karov, I S [Tashkentskij Politekhnicheskij Inst. (USSR)

    1979-01-01

    The form factors of the quadrupole and octupole oscillations of the /sup 12/C nucleus are compared with the predictions of the sum rules for the charge transition density (CTD). These rules allow one to obtain various CTDs which contain the components k: r/sup lambda + 2k-2/rho(r) and r/sup lambda + 2k-1)(drho(r)/dr) (k = 0, 1, 2...) and can be applied to analyze the inelastic scattering of high energy particles by nuclei. It is shown that the CTD under consideration have different radius dependence and describe the data essentially better (though ambiguously) than the Tassy and Steinwedel-Jensen models do. Recurrence formulas are derived for the ratios of the higher-order transition matrix elements and CTD. These formulas can be used to predict the CTD behavior for highly excited nuclear states.

  8. Neutron matter within QCD sum rules

    Science.gov (United States)

    Cai, Bao-Jun; Chen, Lie-Wen

    2018-05-01

    The equation of state (EOS) of pure neutron matter (PNM) is studied in QCD sum rules (QCDSRs ). It is found that the QCDSR results on the EOS of PNM are in good agreement with predictions by current advanced microscopic many-body theories. Moreover, the higher-order density terms in quark condensates are shown to be important to describe the empirical EOS of PNM in the density region around and above nuclear saturation density although they play a minor role at subsaturation densities. The chiral condensates in PNM are also studied, and our results indicate that the higher-order density terms in quark condensates, which are introduced to reasonably describe the empirical EOS of PNM at suprasaturation densities, tend to hinder the appearance of chiral symmetry restoration in PNM at high densities.

  9. Scattering and; Delay, Scale, and Sum Migration

    Energy Technology Data Exchange (ETDEWEB)

    Lehman, S K

    2011-07-06

    How do we see? What is the mechanism? Consider standing in an open field on a clear sunny day. In the field are a yellow dog and a blue ball. From a wave-based remote sensing point of view the sun is a source of radiation. It is a broadband electromagnetic source which, for the purposes of this introduction, only the visible spectrum is considered (approximately 390 to 750 nanometers or 400 to 769 TeraHertz). The source emits an incident field into the known background environment which, for this example, is free space. The incident field propagates until it strikes an object or target, either the yellow dog or the blue ball. The interaction of the incident field with an object results in a scattered field. The scattered field arises from a mis-match between the background refractive index, considered to be unity, and the scattering object refractive index ('yellow' for the case of the dog, and 'blue' for the ball). This is also known as an impedance mis-match. The scattering objects are referred to as secondary sources of radiation, that radiation being the scattered field which propagates until it is measured by the two receivers known as 'eyes'. The eyes focus the measured scattered field to form images which are processed by the 'wetware' of the brain for detection, identification, and localization. When time series representations of the measured scattered field are available, the image forming focusing process can be mathematically modeled by delayed, scaled, and summed migration. This concept of optical propagation, scattering, and focusing have one-to-one equivalents in the acoustic realm. This document is intended to present the basic concepts of scalar scattering and migration used in wide band wave-based remote sensing and imaging. The terms beamforming and (delayed, scaled, and summed) migration are used interchangeably but are to be distinguished from the narrow band (frequency domain) beamforming to determine

  10. On sum rules for charge transition density

    International Nuclear Information System (INIS)

    Gul'karov, I.S.

    1979-01-01

    The form factors of the quadrupole and octupole oscillations of the 12 C nucleus are compared with the predictions of the sum rules for the charge transition density (CTD). These rules allow to obtain various CTD which contain the components k: rsup(lambda+2k-2)rho(r) and rsup(lambda+2k-1)(drho(r)/dr) (k=0, 1, 2...) and can be applied to analyze the inelastic scattering of high energy particles by nuclei. It is shown that the CTD under consideration have different radius dependence and describe the data essentially better (though ambiguously) than the Tassy and Steinwedel-Jensen models do. The recurrent formulas are derived for the ratios of the higher order transition matrix elements and CTD. These formulas can be used to predict the CTD behaviour for highly excited nuclear states

  11. Total internal partition sums for molecular species in the 2000 edition of the HITRAN database

    International Nuclear Information System (INIS)

    Fischer, J.; Gamache, R.R.; Goldman, A.; Rothman, L.S.; Perrin, A.

    2003-01-01

    Total internal partition sums (TIPS) are calculated for all molecular species in the 2000 HITRAN database. In addition, the TIPS for 13 other isotopomers/isotopologues of ozone and carbon dioxide are presented. The calculations address the corrections suggested by Goldman et al. (JQSRT 66 (2000) 455). The calculations consider the temperature range 70-3000 K to be applicable to a variety of remote sensing needs. The method of calculation for each molecular species is stated and comparisons with data from the literature are discussed. A new method of recall for the partition sums, Lagrange 4-point interpolation, is developed. This method, unlike previous versions of the TIPS code, allows all molecular species to be considered

  12. Valence effects on adsorption: a preliminary assessment of the effects on valence state control on sorption measurements

    International Nuclear Information System (INIS)

    Meyer, R.E.; Arnold, W.D.; Case, F.; Shiao, S.Y.; Palmer, D.A.

    1983-01-01

    Electrochemical arguments are advanced to illustrate that what is usually measured in practice is a mixed potential determined by the kinetics of the electrode processes occurring at the indicator electrode. Valence states can be altered electrochemically or by use of added chemical reagents, including redox couples which can hold the potential to relatively specific potentials. The disadvantage of added chemical reagents is that they may alter the characteristics of the sorption reactions by interaction with the sorbent. Electrochemical methods are versatile and do not add reagents, but in some caes the nuclide can adsorb on the electrode itself. A description is given of the application of the electrochemical method of valence control to determination of sorption of Np(V) on alumina. Valence state control and analysis can be used to study possible redox reactions on materials which might be used as backfill materials. A description is given of survey experiments with a number of sulfides and iron-containing materials. Valence state analysis is used on the initial solutions and leachate from acid leaches of the sorbent after the sorption experiment to help determine whether valence state change is occurring. The preliminary results indicate that on the sulfides tested, sorption occurs both with and without valence state change

  13. Synthesis, Magnetism, and X-ray Molecular Structure of the Mixed-Valence Vanadium(IV/V)-Oxygen Cluster [VO(4) subset(V(18)O(45))](9-).

    Science.gov (United States)

    Suber, Lorenza; Bonamico, Mario; Fares, Vincenzo

    1997-05-07

    Within the transition metal oxide systems, vanadium presents a unique chemistry due to its capacity to form a great number of mixed-valence oxo clusters which often have the peculiarity to incorporate species that function, for size, shape, and charge, as templates. Prismatic, lustrous dark brown crystals of [(n-C(4)H(9))NH(3)](9)[V(19)O(49)].7H(2)O are obtained by reacting (n-C(4)H(9)NH(3))VO(3), VOSO(4), and (n-C(4)H(9))NH(2) in H(2)O. The X-ray crystal structure shows an ellipsoidal metal-oxo cluster formed by 15 VO(5) and 3 VO(4) polyhedra surrounding an almost regular VO(4) tetrahedron located on the 3-fold axis of a trigonal cell of dimensions a = 19.113(5) Å and c = 13.743(5) Å with space group P&thremacr; and Z = 2. Exponentially weighted bond valence sum calculations, manganometric titration of the V(IV) centers, and magnetic measurements are consistent with the presence of three localized and three delocalized electrons. Variable-temperature solid-state susceptibility studies indicate antiferromagnetic coupling between V(IV) centers. Cyclic voltammetry in acetonitrile shows a irreversible reduction at -1.24 V and a reversible oxidation at +0.17 V (vs Ag/AgCl). The title compound converts quantitatively to the metal oxide K(2)V(3)O(8) with an extended layered structure as soon as a potassium salt is added to a neutral aqueous solution of the polyoxoanion.

  14. The heat current density correlation function: sum rules and thermal conductivity

    International Nuclear Information System (INIS)

    Singh, Shaminder; Tankeshwar, K; Pathak, K N; Ranganathan, S

    2006-01-01

    Expressions for the second and fourth sum rules of the heat current density correlation function have been derived in an appropriate ensemble. The thermal conductivity of Lennard-Jones fluids has been calculated using these sum rules for the heat current density correlation function and the Gaussian form of the memory function. It is found that the results obtained for the thermal conductivity are in good agreement with the molecular dynamics simulation results over a wide range of densities and temperatures. Earlier results obtained using the energy current density correlation function are also discussed

  15. The heat current density correlation function: sum rules and thermal conductivity

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Shaminder [Department of Physics, Panjab University, Chandigarh-160 014 (India); Tankeshwar, K [Department of Physics, Panjab University, Chandigarh-160 014 (India); Pathak, K N [Department of Physics, Panjab University, Chandigarh-160 014 (India); Ranganathan, S [Department of Physics, Royal Military College, Kingston, ON, K7K 7B4 (Canada)

    2006-02-01

    Expressions for the second and fourth sum rules of the heat current density correlation function have been derived in an appropriate ensemble. The thermal conductivity of Lennard-Jones fluids has been calculated using these sum rules for the heat current density correlation function and the Gaussian form of the memory function. It is found that the results obtained for the thermal conductivity are in good agreement with the molecular dynamics simulation results over a wide range of densities and temperatures. Earlier results obtained using the energy current density correlation function are also discussed.

  16. Improved hadronic measurements and spectral sums on the lattice

    Energy Technology Data Exchange (ETDEWEB)

    Hagen, Christian

    2008-05-15

    In this thesis we address several topics of lattice QCD. As a first project we perform calculations of ground and excited states of light mesons. Especially the extraction of the excited states turns out be very difficult. Therefore we utilize the variational method, which requires the construction of a rich basis of different interpolating fields, i.e., lattice discretized operators which have the same quantum number as the desired states. To build such a basis we consider quarks with different spatial wavefunctions, including some that mimic orbital excitations. In the second project, we develop a new improvement scheme to compute estimates of all-to-all quark propagators, i.e., quark propagators which connect each point on the lattice to all others. For that purpose we decompose the lattice in two disjoint regions or domains which allows to significantly reduce the amount of random variables used in the estimation process. As a first major application of this improvement scheme, we compute the spectrum of heavy-light hadrons, i.e., hadrons containing one very heavy quark (bottom) and one or more light quarks (up, down, strange). To reduce the computational costs for the heavy quark, we describe it by means of the lowest order of heavy quark effective theory and thus treat it as infinitely heavy. From our calculations we are able to extract several ground and excited meson states and even a number of baryon ground states. In the last project, we study two very important features of QCD: Confinement and spontaneous breaking of chiral symmetry. Both of them are temperature dependent: As the temperature is increased above a critical value, the theory becomes deconfined and chiral symmetry is restored. The temperature, at which these phase transitions take place, is approximately the same at least for zero baryon density. To study a possible connection between these phenomena, we try to relate the order parameters of the phase transitions. In pure Yang-Mills theory

  17. Improved hadronic measurements and spectral sums on the lattice

    International Nuclear Information System (INIS)

    Hagen, Christian

    2008-05-01

    In this thesis we address several topics of lattice QCD. As a first project we perform calculations of ground and excited states of light mesons. Especially the extraction of the excited states turns out be very difficult. Therefore we utilize the variational method, which requires the construction of a rich basis of different interpolating fields, i.e., lattice discretized operators which have the same quantum number as the desired states. To build such a basis we consider quarks with different spatial wavefunctions, including some that mimic orbital excitations. In the second project, we develop a new improvement scheme to compute estimates of all-to-all quark propagators, i.e., quark propagators which connect each point on the lattice to all others. For that purpose we decompose the lattice in two disjoint regions or domains which allows to significantly reduce the amount of random variables used in the estimation process. As a first major application of this improvement scheme, we compute the spectrum of heavy-light hadrons, i.e., hadrons containing one very heavy quark (bottom) and one or more light quarks (up, down, strange). To reduce the computational costs for the heavy quark, we describe it by means of the lowest order of heavy quark effective theory and thus treat it as infinitely heavy. From our calculations we are able to extract several ground and excited meson states and even a number of baryon ground states. In the last project, we study two very important features of QCD: Confinement and spontaneous breaking of chiral symmetry. Both of them are temperature dependent: As the temperature is increased above a critical value, the theory becomes deconfined and chiral symmetry is restored. The temperature, at which these phase transitions take place, is approximately the same at least for zero baryon density. To study a possible connection between these phenomena, we try to relate the order parameters of the phase transitions. In pure Yang-Mills theory

  18. Valence electron structure of cast iron and graphltization behaviour criterion of elements

    Institute of Scientific and Technical Information of China (English)

    刘志林; 李志林; 孙振国; 杨晓平; 陈敏

    1995-01-01

    The valence electron structure of common alloy elements in phases of cast iron is calculated- The relationship between the electron structure of alloy elements and equilibrium, non-equilibrium solidification and graphitization is revealed by defining the bond energy of the strongest bond in a phase as structure formation factor S. A criterion of graphitization behaviour of elements is advanced with the critical value of the structure formation factor of graphite and the n of the strongest covalent bond in cementite. It is found that this theory conforms to practice very well when the criterion is applied to the common alloy elements.

  19. Valence electron structure analysis of refining mecha-nism of Sc and Ti additions on aluminum

    Institute of Scientific and Technical Information of China (English)

    LI PieJie; YE YiCong; HE LiangJu

    2009-01-01

    The mechanism of the difference of refining effect between Sc and Ti adding to aluminum can not be explained substantially with traditional theory. Valence electron structures of AI-Ti and Al-Sc alloys have been studied by using the empirical electron theory of solids and molecules (EET). The covalent bond electron numbers and interfacial electron density differences are calculated. The conclusion is that, in the two alloys, different covalent bond electron numbers of nucleation particles, and different electron densities on the interface between the second phase particles and the matrix, fundamentally lead to the difference of refining effect between Sc and Ti adding to aluminum.

  20. Multiplet effects in the electronic structure of intermediate-valence compounds

    DEFF Research Database (Denmark)

    Thunström, P.; Di Marco, I.; Grechnev, A.

    2009-01-01

    We present an implementation of the Hubbard-I approximation based on the exact solution of the atomic many-body problem incorporated in a full-potential linear muffin-tin orbital method of density-functional theory. Comparison between calculated and measured x-ray photoemission spectra reveal a g...... a good agreement for intermediate valence systems in open crystal structures such as YbInCu4, SmB6, and YbB12. Spectral features of the unoccupied states of SmB6 are predicted....

  1. Non-Fermi Liquid Behavior in the Single-Impurity Mixed Valence Problem

    Science.gov (United States)

    Zhang, Guang-Ming; Su, Zhao-Bin; Yu, Lu

    An effective Hamiltonian of the Anderson single-impurity model with finite-range Coulomb interactions is derived near a particular limit, which is analogous to the Toulouse limit of the ordinary Kondo problem, and the physical properties around the mixed valence quantum critical point are calculated. At this quantum critical point, the local moment is only partially quenched and X-ray edge singularities are exhibited. Around this point, a new type of non-Fermi liquid behavior is predicted with an extra specific heat Cimp ~ T1/4 + AT ln T and spin-susceptibility χimp ~T-3/4 + B ln T.

  2. Evaluation of the convolution sum involving the sum of divisors function for 22, 44 and 52

    Directory of Open Access Journals (Sweden)

    Ntienjem Ebénézer

    2017-04-01

    \\end{array} $ where αβ = 22, 44, 52, is evaluated for all natural numbers n. Modular forms are used to achieve these evaluations. Since the modular space of level 22 is contained in that of level 44, we almost completely use the basis elements of the modular space of level 44 to carry out the evaluation of the convolution sums for αβ = 22. We then use these convolution sums to determine formulae for the number of representations of a positive integer by the octonary quadratic forms a(x12+x22+x32+x42+b(x52+x62+x72+x82, $a\\,(x_{1}^{2}+x_{2}^{2}+x_{3}^{2}+x_{4}^{2}+b\\,(x_{5}^{2}+x_{6}^{2}+x_{7}^{2}+x_{8}^{2},$ where (a, b = (1, 11, (1, 13.

  3. Effects of valence and divided attention on cognitive reappraisal processes.

    Science.gov (United States)

    Morris, John A; Leclerc, Christina M; Kensinger, Elizabeth A

    2014-12-01

    Numerous studies have investigated the neural substrates supporting cognitive reappraisal, identifying the importance of cognitive control processes implemented by prefrontal cortex (PFC). This study examined how valence and attention affect the processes used for cognitive reappraisal by asking participants to passively view or to cognitively reappraise positive and negative images with full or divided attention. When participants simply viewed these images, results revealed few effects of valence or attention. However, when participants engaged in reappraisal, there was a robust effect of valence, with the reappraisal of negative relative to positive images associated with more widespread activation, including within regions of medial and lateral PFC. There also was an effect of attention, with more lateral PFC recruitment when regulating with full attention and more medial PFC recruitment when regulating with divided attention. Within two regions of medial PFC and one region of ventrolateral PFC, there was an interaction between valence and attention: in these regions, divided attention reduced activity during reappraisal of positive but not negative images. Critically, participants continued to report reappraisal success even during the Divided Attention condition. These results suggest multiple routes to successful cognitive reappraisal, depending upon image valence and the availability of attentional resources. © The Author (2014). Published by Oxford University Press. For Permissions, please email: journals.permissions@oup.com.

  4. The acoustic correlates of valence depend on emotion family.

    Science.gov (United States)

    Belyk, Michel; Brown, Steven

    2014-07-01

    The voice expresses a wide range of emotions through modulations of acoustic parameters such as frequency and amplitude. Although the acoustics of individual emotions are well understood, attempts to describe the acoustic correlates of broad emotional categories such as valence have yielded mixed results. In the present study, we analyzed the acoustics of emotional valence for different families of emotion. We divided emotional vocalizations into "motivational," "moral," and "aesthetic" families as defined by the OCC (Ortony, Clore, and Collins) model of emotion. Subjects viewed emotional scenarios and were cued to vocalize congruent exclamations in response to them, for example, "Yay!" and "Damn!". Positive valence was weakly associated with high-pitched and loud vocalizations. However, valence interacted with emotion family for both pitch and amplitude. A general acoustic code for valence does not hold across families of emotion, whereas family-specific codes provide a more accurate description of vocal emotions. These findings are consolidated into a set of "rules of expression" relating vocal dimensions to emotion dimensions. Copyright © 2014 The Voice Foundation. Published by Mosby, Inc. All rights reserved.

  5. Space-Valence Priming with Subliminal and Supraliminal Words

    Directory of Open Access Journals (Sweden)

    Ulrich eAnsorge

    2013-02-01

    Full Text Available To date it is unclear whether (1 awareness-independent non-evaluative semantic processes influence affective semantics and whether (2 awareness-independent affective semantics influence non-evaluative semantic processing. In the current study, we investigated these questions with the help of subliminal (masked primes and visible targets in a space-valence across-category congruence effect. In line with (1, we found that subliminal space prime words influenced valence classification of supraliminal target words (Experiment 1: Classifications were faster with a congruent prime (e.g., the prime ‘up’ before the target ‘happy’ than with an incongruent prime (e.g., the prime ‘up’ before the target ‘sad’. In contrast to (2, no influence of subliminal valence primes on the classification of supraliminal space targets into up- and down-words was found (Experiment 2. Control conditions showed that standard masked response-priming effects were found with both subliminal prime types, and that an across-category congruence effect was also found with supraliminal valence primes and spatial target words. The final Experiment 3 confirmed that the across-category congruence effect indeed reflected priming of target categorization of a relevant meaning category. Together, the data jointly confirmed prediction (1 that awareness-independent non-evaluative semantic priming influences valence judgments.

  6. Effects of valence and divided attention on cognitive reappraisal processes

    Science.gov (United States)

    Leclerc, Christina M.; Kensinger, Elizabeth A.

    2014-01-01

    Numerous studies have investigated the neural substrates supporting cognitive reappraisal, identifying the importance of cognitive control processes implemented by prefrontal cortex (PFC). This study examined how valence and attention affect the processes used for cognitive reappraisal by asking participants to passively view or to cognitively reappraise positive and negative images with full or divided attention. When participants simply viewed these images, results revealed few effects of valence or attention. However, when participants engaged in reappraisal, there was a robust effect of valence, with the reappraisal of negative relative to positive images associated with more widespread activation, including within regions of medial and lateral PFC. There also was an effect of attention, with more lateral PFC recruitment when regulating with full attention and more medial PFC recruitment when regulating with divided attention. Within two regions of medial PFC and one region of ventrolateral PFC, there was an interaction between valence and attention: in these regions, divided attention reduced activity during reappraisal of positive but not negative images. Critically, participants continued to report reappraisal success even during the Divided Attention condition. These results suggest multiple routes to successful cognitive reappraisal, depending upon image valence and the availability of attentional resources. PMID:24493837

  7. Social learning modulates the lateralization of emotional valence.

    Science.gov (United States)

    Shamay-Tsoory, Simone G; Lavidor, Michal; Aharon-Peretz, Judith

    2008-08-01

    Although neuropsychological studies of lateralization of emotion have emphasized valence (positive vs. negative) or type (basic vs. complex) dimensions, the interaction between the two dimensions has yet to be elucidated. The purpose of the current study was to test the hypothesis that recognition of basic emotions is processed preferentially by the right prefrontal cortex (PFC), whereas recognition of complex social emotions is processed preferentially by the left PFC. Experiment 1 assessed the ability of healthy controls and patients with right and left PFC lesions to recognize basic and complex emotions. Experiment 2 modeled the patient's data of Experiment 1 on healthy participants under lateralized displays of the emotional stimuli. Both experiments support the Type as well as the Valence Hypotheses. However, our findings indicate that the Valence Hypothesis holds for basic but less so for complex emotions. It is suggested that, since social learning overrules the basic preference of valence in the hemispheres, the processing of complex emotions in the hemispheres is less affected by valence.

  8. Spectroscopic calculation of the excited electronic states with spin orbit effect of the molecule NaCs

    International Nuclear Information System (INIS)

    Bleik, S.; Korek, M.; Allouche, A.R.

    2004-01-01

    Full text.The existence of new experimental data on the alkali dimers has stimulated theoretical approaches, necessary to provide predictions accurate enough to be useful for interpretation and evenly for guidance of experiments. With the aim of improving the accuracy of predictions we will perform a theoretical study of the electronic structure of the molecule NaCs using a method mainly in the way by which core-valence effects are taken into account. To investigate the electronic structure of NaCs we will use the package CIPSI (Configuration Interaction by Perturbation of a multiconfiguration wave function Selected Interactively) of the Laboratoire de Physique Quantique (Toulouse, France). The atoms Na and Cs will be treated through non-empirical effective one electron core potentials of Durand and Barthelat type. Molecular orbitals for NaCs will be derived from Self Consistent field Calculations (SCF) and full valence Configuration Interaction (IC) calculations. A core-core interaction more elaborated than the usual approximation 1/R will be taken into account as the sum of an exponential repulsive term plus a long range dispersion term approximated by the well known London formula. Potential energy calculations will be performed for different molecular states, for numerous values of the inter-nuclear distance R in a wide range. Spectroscopic constants have been derived for the bound states with regular shape. A ro vibrational study have been performed for the ground states with a calculation of the rotational and centrifugal distortion constants. A calculation for the transition dipole moment and matrix elements have been done for the bound states

  9. Methods for the analysis of complex fluorescence decays: sum of Becquerel functions versus sum of exponentials

    International Nuclear Information System (INIS)

    Menezes, Filipe; Fedorov, Alexander; Baleizão, Carlos; Berberan-Santos, Mário N; Valeur, Bernard

    2013-01-01

    Ensemble fluorescence decays are usually analyzed with a sum of exponentials. However, broad continuous distributions of lifetimes, either unimodal or multimodal, occur in many situations. A simple and flexible fitting function for these cases that encompasses the exponential is the Becquerel function. In this work, the applicability of the Becquerel function for the analysis of complex decays of several kinds is tested. For this purpose, decays of mixtures of four different fluorescence standards (binary, ternary and quaternary mixtures) are measured and analyzed. For binary and ternary mixtures, the expected sum of narrow distributions is well recovered from the Becquerel functions analysis, if the correct number of components is used. For ternary mixtures, however, satisfactory fits are also obtained with a number of Becquerel functions smaller than the true number of fluorophores in the mixture, at the expense of broadening the lifetime distributions of the fictitious components. The quaternary mixture studied is well fitted with both a sum of three exponentials and a sum of two Becquerel functions, showing the inevitable loss of information when the number of components is large. Decays of a fluorophore in a heterogeneous environment, known to be represented by unimodal and broad continuous distributions (as previously obtained by the maximum entropy method), are also measured and analyzed. It is concluded that these distributions can be recovered by the Becquerel function method with an accuracy similar to that of the much more complex maximum entropy method. It is also shown that the polar (or phasor) plot is not always helpful for ascertaining the degree (and kind) of complexity of a fluorescence decay. (paper)

  10. The Asymptotic Joint Distribution of Self-Normalized Censored Sums and Sums of Squares

    OpenAIRE

    Hahn, Marjorie G.; Kuelbs, Jim; Weiner, Daniel C.

    1990-01-01

    Empirical versions of appropriate centering and scale constants for random variables which can fail to have second or even first moments are obtainable in various ways via suitable modifications of the summands in the partial sum. This paper discusses a particular modification, called censoring (which is a kind of winsorization), where the (random) number of summands altered tends to infinity but the proportion altered tends to zero as the number of summands increases. Some analytic advantage...

  11. Sum rules and constraints on passive systems

    International Nuclear Information System (INIS)

    Bernland, A; Gustafsson, M; Luger, A

    2011-01-01

    A passive system is one that cannot produce energy, a property that naturally poses constraints on the system. A system in convolution form is fully described by its transfer function, and the class of Herglotz functions, holomorphic functions mapping the open upper half-plane to the closed upper half-plane, is closely related to the transfer functions of passive systems. Following a well-known representation theorem, Herglotz functions can be represented by means of positive measures on the real line. This fact is exploited in this paper in order to rigorously prove a set of integral identities for Herglotz functions that relate weighted integrals of the function to its asymptotic expansions at the origin and infinity. The integral identities are the core of a general approach introduced here to derive sum rules and physical limitations on various passive physical systems. Although similar approaches have previously been applied to a wide range of specific applications, this paper is the first to deliver a general procedure together with the necessary proofs. This procedure is described thoroughly and exemplified with examples from electromagnetic theory.

  12. Sum frequency generation for surface vibrational spectroscopy

    International Nuclear Information System (INIS)

    Hunt, J.H.; Guyot-Sionnest, P.; Shen, Y.R.

    1987-01-01

    Surface vibrational spectroscopy is one of the best means for characterizing molecular adsorbates. For this reason, many techniques have been developed in the past. However, most of them suffer from poor sensitivity, low spectral and temporal resolution, and applications limited to vacuum solid interfaces. Recently, the second harmonic generation (SHG) technique was proved repeatedly to be a simple but versatile surface probe. It is highly sensitive and surface specific; it is also capable of achieving high temporal, spatial, and spectral resolution. Being an optical technique, it can be applied to any interface accessible by light. The only serious drawback is its lack of molecular selectivity. An obvious remedy is the extension of the technique to IR-visible sum frequency generation (SFG). Surface vibrational spectroscopy with submonolayer sensitivity is then possible using SFG with the help of a tunable IR laser. The authors report here an SFG measurement of the C-H stretch vibration of monolayers of molecules at air-solid and air-liquid interfaces

  13. Momentum distributions and ionization potentials for the valence orbitals of hydrogen fluoride and hydrogen chloride

    International Nuclear Information System (INIS)

    Brion, C.E.; Hood, S.T.; Suzuki, I.H.; Weigold, E.

    1980-02-01

    The binding energy spectra and momentum distributions for the valence orbitals of HF and HCl have been obtained using (e,2e) spectroscopy with symmetric kinematics at 1200eV and 400eV. For HCl the strength of the innermost valence orbital (4sigma) is found to be significantly split among several ion states in the range 25eV to 41eV. The corresponding orbital in HF (2sigma) is however not significantly split among ion states. The measured momentum distributions are compared with the results of several calculatons of at least double zeta quality as well as with a one particle Green's function calculation of the generalized overlap amplitude. Agreement in shape is quite good for the innermost orbitals, but for the π and outer sigma orbitals of HF the momentum distributions calculated directly from the molecular orbitals are significantly more extended in momentum space than the measured distributions. The Green's function calculations give momentum distributions in good agreement with the data and pole strengths for transitions in qualitative agreement with the observed cross sections

  14. Finite energy sum rules in potential scattering

    International Nuclear Information System (INIS)

    Graham, N.; Jaffe, R.L.; Quandt, M.; Weige, H.

    2001-01-01

    We study scattering theory identities previously obtained as consistency conditions in the context of one-loop quantum field theory calculations. We prove the identities using Jost function techniques and study applications

  15. Appearance probability of certain precipitation quantities and temperature sums > 100S during the growing period

    International Nuclear Information System (INIS)

    Dimitrovska, Blaga; Dimitrovski, Zoran; Ristevski, Pece

    2004-01-01

    In this paper are given probabilities for determined precipitation amounts existence and temperature sums >10 o C (in percentages) for fifteen measure stations in the Republic of Macedonia for the vegetative period of the year (from 1 st of April until 31st of October) and for period 1951-2000. Using the precipitation amounts and sums of temperatures >10 o C for the vegetative period of the year we, calculated hydro thermic coefficient (HTC) by Seljaninov for each year of the period 1951-2000. From the HTC values we categorized the drought for each measure station using criteria by S.Otorepec. Calculating the probabilities for determined precipitation amounts existence and temperature summes > 10 o C occurrence is very important for water balance calculation, irrigation norms etc.(Author)

  16. Contribution to the study of higher valency states of americium

    International Nuclear Information System (INIS)

    Langlet, Jean.

    1976-01-01

    Study of the chemistry of the higher valencies of americium in aqueous solutions and especially the autoreduction phenomenon. First a purification method of americium solutions is studied by precipitation, solvent extraction and ion exchange chromatography. Studies of higher valency states chemical properties are disturbed by the autoreduction phenomenon changing Am VI and Am V in Am III more stable. Stabilization of higher valency states, characterized by a steady concentration of Am VI in solution, can be done by complexation of Am VI and Am V ions or by a protecting effect of foreign ions. The original medium used has a complexing effect by SO 4 2- ions and a protecting effect by the system S 2 O 8 2- -Ag + consuming H 2 O 2 main reducing agent produced by water radiolysis. These effects are shown by the study of Am VI in acid and basic solutions. A mechanism of the stabilization effect is given [fr

  17. Valence-to-core-detected X-ray absorption spectroscopy

    DEFF Research Database (Denmark)

    Hall, Eleanor R.; Pollock, Christopher J.; Bendix, Jesper

    2014-01-01

    X-ray absorption spectroscopy (XAS) can provide detailed insight into the electronic and geometric structures of transition-metal active sites in metalloproteins and chemical catalysts. However, standard XAS spectra inherently represent an average contribution from the entire coordination...... environment with limited ligand selectivity. To address this limitation, we have investigated the enhancement of XAS features using valence-to-core (VtC)-detected XAS, whereby XAS spectra are measured by monitoring fluorescence from valence-to-core X-ray emission (VtC XES) events. VtC emission corresponds...... to transitions from filled ligand orbitals to the metal 1s core hole, with distinct energetic shifts for ligands of differing ionization potentials. VtC-detected XAS data were obtained from multiple valence emission features for a series of well-characterized Mn model compounds; taken together, these data...

  18. Conduction Mechanism of Valence Change Resistive Switching Memory: A Survey

    Directory of Open Access Journals (Sweden)

    Ee Wah Lim

    2015-09-01

    Full Text Available Resistive switching effect in transition metal oxide (TMO based material is often associated with the valence change mechanism (VCM. Typical modeling of valence change resistive switching memory consists of three closely related phenomena, i.e., conductive filament (CF geometry evolution, conduction mechanism and temperature dynamic evolution. It is widely agreed that the electrochemical reduction-oxidation (redox process and oxygen vacancies migration plays an essential role in the CF forming and rupture process. However, the conduction mechanism of resistive switching memory varies considerably depending on the material used in the dielectric layer and selection of electrodes. Among the popular observations are the Poole-Frenkel emission, Schottky emission, space-charge-limited conduction (SCLC, trap-assisted tunneling (TAT and hopping conduction. In this article, we will conduct a survey on several published valence change resistive switching memories with a particular interest in the I-V characteristic and the corresponding conduction mechanism.

  19. RKKY interaction in mixed valence system and heavy fermion superconductivity

    International Nuclear Information System (INIS)

    Fusui Liu; Gao Lin; Lin Zonghan

    1985-11-01

    The 1-D RKKY interaction of mixed valence system is given by using the thermodynamic perturbation theory. The numerical comparisons of 1-D and 3-D RKKY interaction between systems with localized magnetic moments of mixed valence and non-mixed valence show that the former is much stronger than the latter. From some analyses we propose that the heavy Fermion superconductivity comes from the RKKY interaction between two local f electrons which hop off the impurity site to become two continuum electrons. The source of the two impurity electrons hopping is the Coulomb interaction. It is also emphasized that the RKKY interaction does not disappear for the Kondo lattice, when the temperature is less than the Kondo temperature. (author)

  20. Field-induced valence transition in rare-earth system

    International Nuclear Information System (INIS)

    Chattopadhaya, A.; Ghatak, S.K.

    2000-01-01

    The magnetic field-induced valence transition in rare-earth compound has been examined based on a pseudospin S=1 Ising model proposed earlier for valence transition. The model includes finite mixing between two pertinent ionic configurations (magnetic and non-magnetic) separated by an energy gap and with intersite interaction between rare-earth ions. Using the mean field approximation the magnetic behaviour and the critical field (H c ) for transition are obtained as a function of energy gap and temperature. The phase boundary defined in terms of reduced field H c /H co and reduced temperature T/T v (T v being valence transition temperature in absence of field) is nearly independent of energy gap. These results are in qualitative agreement with experimental observation in Yb- and Eu-compounds

  1. A facilitative effect of negative affective valence on working memory.

    Science.gov (United States)

    Gotoh, Fumiko; Kikuchi, Tadashi; Olofsson, Ulrich

    2010-06-01

    Previous studies have shown that negatively valenced information impaired working memory performance due to an attention-capturing effect. The present study examined whether negative valence could also facilitate working memory. Affective words (negative, neutral, positive) were used as retro-cues in a working memory task that required participants to remember colors at different spatial locations on a computer screen. Following the cue, a target detection task was used to either shift attention to a different location or keep attention at the same location as the retro-cue. Finally, participants were required to discriminate the cued color from a set of distractors. It was found that negative cues yielded shorter response times (RTs) in the attention-shift condition and longer RTs in the attention-stay condition, compared with neutral and positive cues. The results suggest that negative affective valence may enhance working memory performance (RTs), provided that attention can be disengaged.

  2. Light cone sum rules in nonabelian gauge field theory

    Energy Technology Data Exchange (ETDEWEB)

    Mallik, S [Bern Univ. (Switzerland). Inst. fuer Theoretische Physik

    1981-03-24

    The author examines, in the context of nonabelian gauge field theory, the derivation of the light cone sum rules which were obtained earlier on the assumption of dominance of canonical singularity in the current commutator on the light cone. The retarded scaling functions appearing in the sum rules are numbers known in terms of the charges of the quarks and the number of quarks and gluons in the theory. Possible applications of the sum rules are suggested.

  3. On the Laplace transform of the Weinberg type sum rules

    International Nuclear Information System (INIS)

    Narison, S.

    1981-09-01

    We consider the Laplace transform of various sum rules of the Weinberg type including the leading non-perturbative effects. We show from the third type Weinberg sum rules that 7.5 to 8.9 1 coupling to the W boson, while the second sum rule gives an upper bound on the A 1 mass (Msub(A 1 ) < or approx. 1.25 GeV). (author)

  4. On poisson-stopped-sums that are mixed poisson

    OpenAIRE

    Valero Baya, Jordi; Pérez Casany, Marta; Ginebra Molins, Josep

    2013-01-01

    Maceda (1948) characterized the mixed Poisson distributions that are Poisson-stopped-sum distributions based on the mixing distribution. In an alternative characterization of the same set of distributions here the Poisson-stopped-sum distributions that are mixed Poisson distributions is proved to be the set of Poisson-stopped-sums of either a mixture of zero-truncated Poisson distributions or a zero-modification of it. Peer Reviewed

  5. Singular f-sum rule for superfluid 4He

    International Nuclear Information System (INIS)

    Wong, V.K.

    1979-01-01

    The validity and applicability to inelastic neutron scattering of a singular f-sum rule for superfluid helium, proposed by Griffin to explain the rhosub(s) dependence in S(k, ω) as observed by Woods and Svensson, are examined in the light of similar sum rules rigorously derived for anharmonic crystals and Bose liquids. It is concluded that the singular f-sum rules are only of microscopic interest. (Auth,)

  6. Compound Poisson Approximations for Sums of Random Variables

    OpenAIRE

    Serfozo, Richard F.

    1986-01-01

    We show that a sum of dependent random variables is approximately compound Poisson when the variables are rarely nonzero and, given they are nonzero, their conditional distributions are nearly identical. We give several upper bounds on the total-variation distance between the distribution of such a sum and a compound Poisson distribution. Included is an example for Markovian occurrences of a rare event. Our bounds are consistent with those that are known for Poisson approximations for sums of...

  7. Coulomb sum rules in the relativistic Fermi gas model

    International Nuclear Information System (INIS)

    Do Dang, G.; L'Huillier, M.; Nguyen Giai, Van.

    1986-11-01

    Coulomb sum rules are studied in the framework of the Fermi gas model. A distinction is made between mathematical and observable sum rules. Differences between non-relativistic and relativistic Fermi gas predictions are stressed. A method to deduce a Coulomb response function from the longitudinal response is proposed and tested numerically. This method is applied to the 40 Ca data to obtain the experimental Coulomb sum rule as a function of momentum transfer

  8. Spin Dynamics and Magnetic Ordering in Mixed Valence Systems

    DEFF Research Database (Denmark)

    Shapiro, S. M.; Bjerrum Møller, Hans; Axe, J. D.

    1978-01-01

    . 0 meV at the transition to the alpha phase. The temperature independence of the susceptibility within the gamma phase cannot be simply reconciled with the temperature dependence of the valence within the gamma phase. TmSe is shown to order in a type I antiferromagnetic structure below T//N similar 3....... 2 K. The magnetic phase diagram is understood as a successive domain reorientation and a metamagnetic phase transition for T less than 3 K with increasing field. The mixed valence nature manifests itself in a reduced moment and a markedly altered crystal field. Another sample of TmSe with a lattice...

  9. An electrophysiological signature of summed similarity in visual working memory.

    Science.gov (United States)

    van Vugt, Marieke K; Sekuler, Robert; Wilson, Hugh R; Kahana, Michael J

    2013-05-01

    Summed-similarity models of short-term item recognition posit that participants base their judgments of an item's prior occurrence on that item's summed similarity to the ensemble of items on the remembered list. We examined the neural predictions of these models in 3 short-term recognition memory experiments using electrocorticographic/depth electrode recordings and scalp electroencephalography. On each experimental trial, participants judged whether a test face had been among a small set of recently studied faces. Consistent with summed-similarity theory, participants' tendency to endorse a test item increased as a function of its summed similarity to the items on the just-studied list. To characterize this behavioral effect of summed similarity, we successfully fit a summed-similarity model to individual participant data from each experiment. Using the parameters determined from fitting the summed-similarity model to the behavioral data, we examined the relation between summed similarity and brain activity. We found that 4-9 Hz theta activity in the medial temporal lobe and 2-4 Hz delta activity recorded from frontal and parietal cortices increased with summed similarity. These findings demonstrate direct neural correlates of the similarity computations that form the foundation of several major cognitive theories of human recognition memory. PsycINFO Database Record (c) 2013 APA, all rights reserved.

  10. Model dependence of energy-weighted sum rules

    International Nuclear Information System (INIS)

    Kirson, M.W.

    1977-01-01

    The contribution of the nucleon-nucleon interaction to energy-weighted sum rules for electromagnetic multipole transitions is investigated. It is found that only isoscalar electric transitions might have model-independent energy-weighted sum rules. For these transitions, explicit momentum and angular momentum dependence of the nuclear force give rise to corrections to the sum rule which are found to be negligibly small, thus confirming the model independence of these specific sum rules. These conclusions are unaffected by correlation effects. (author)

  11. Experimental study of isovector spin sum rules

    International Nuclear Information System (INIS)

    Deur, A.; Bosted, P.; Burkert, V.; Crabb, D.; Minehart, R.; Prok, Y.; Dharmawardane, V.; Dodge, G. E.; Kuhn, S. E.; Forest, T. A.; Griffioen, K. A.

    2008-01-01

    We present the Bjorken integral extracted from Jefferson Lab experiment EG1b for 0.05 2 2 . The integral is fit to extract the twist-4 element f 2 p-n which appears to be relatively large and negative. Systematic studies of this higher twist analysis establish its legitimacy at Q 2 around 1 GeV 2 . We also performed an isospin decomposition of the generalized forward spin polarizability γ 0 . Although its isovector part provides a reliable test of the calculation techniques of chiral perturbation theory, our data disagree with the calculations.

  12. Uses of dipole oscillator strength sum rules in second order perturbation theory

    International Nuclear Information System (INIS)

    Struensee, M.C.

    1984-01-01

    Certain moments of the dipole oscillator strength distribution of atoms and molecules can be calculated from theory (using sum rules) or deduced from experiment. The present work describes the use of these moments to construct effective distributions which lead to bounds and estimates of physical properties of interest. Asymptotic analysis is then used to obtain the high energy behavior of the oscillator strength density and a previously unknown sum rule for atoms and molecules. A new type of effective distribution, which incorporates the information concerning the asymptotic behavior and the new sum rule, is suggested. This new type of distribution is used to calculate the logarithmic mean excitation energies for the ground states of atomic hydrogen, atomic helium and the negative hydrogen ion. The calculations for atomic helium and the negative hydrogen ion require the evaluation of certain ground state expectation values. These have been calculated using high accuracy wavefunctions containing the nonconventional terms shown by Fock to be necessary for a correct analytic expansion when both electrons are near the nucleus

  13. Theoretical and experimental study of high-magnetic-field XMCD spectra at the L2,3 absorption edges of mixed-valence rare-earth compounds

    International Nuclear Information System (INIS)

    Kotani, Akio; Matsuda, Yasuhiro H; Nojiri, Hiroyuki

    2009-01-01

    X-ray magnetic circular dichroism(XMCD) spectra at the L 2,3 edges of mixed-valence rare-earth compounds in high magnetic fields are studied both theoretically and experimentally. The theoretical study is based on a new framework proposed recently by Kotani. The Zeeman splitting of 4f states, the mixed-valence character of 4f states, and the 4f-5d exchange interaction are incorporated into a single impurity Anderson model. New XMCD experiments in high magnetic fields up to 40 T are carried out for the mixed-valence compounds EuNi 2 (Si 0.18 Ge 0.82 ) 2 and YbInCu 4 by using a miniature pulsed magnet, which was developed recently by Matsuda et al. The XMCD data are taken at 5 K by transmission measurements for incident X-rays with ± helicities at BL39XU in SPring-8. After giving a survey on recent developments in the theory of XMCD spectra for mixed-valence Ce and Yb compounds, we calculate the XMCD spectra of YbInCu 4 at the field-induced valence transition around 32 T by applying the recent theoretical framework and by newly introducing at 32 T a discontinuous change in the Yb 4f level and that in the hybridization strength between the Yb 4f and conduction electrons. The calculated results are compared with the experimental ones.

  14. THREE-VALENCE-PARTICE NUCLEI IN THE 132Sn and 208 Pb REGIONS

    International Nuclear Information System (INIS)

    Benchikh, L.; Draoui, B.; Latfaoui, M.; Aissaoui, L.

    2011-01-01

    Full text: Among the nuclei of the nuclear charter, the nuclei around closed shells play a key role in understanding the effective interaction properties between nucleons far from the valley of stability; particulary, the nuclei of a few valence nucleons around doubly magic 208 28Pb126 and 132 50Sn82 nuclei. The interest of both regions 208Pb and 132Sn lies in the fact that there is a great similarity between their nuclear spectroscopic properties. The single energy gaps in both cases are comparable and the orbitals above and below these gaps are similarly ordered. Each single state in the region of 132Sn has its counterpart in that of 208Pb. An interesting predictive consequence, the interactions of the Sn region, difficult region to reach experimentally, can be estimated from their corresponding ones constructed to describe the nuclei of the Pb region. Because of the importance of the similarity existing between the spectroscopy of these two regions, we are interested in nuclei with three valence nucleons in the lead and Tin regions on the basis of experimental data (spin, parity and energy states). In this context, the theoretical study is conducted within the shell model using the MSDI interaction for the energy spectra calculations of the studied nuclei. The calculated results are in good agreement with the available experimental data and show evidence that a close resemblance between the spectroscopy of these two regions persists when moving away from the immediate neighbours of doubly magic 132Sn and 208Pb.

  15. Levels and transitions in /sup 204/Pb and the four valence neutron-hole configurations

    International Nuclear Information System (INIS)

    Hanly, J.M.; Hicks, S.E.; McEllistrem, M.T.; Yates, S.W.

    1988-01-01

    Levels of the nucleus /sup 204/Pb have been investigated using the (n,n'γ) reaction, and γ rays from low-spin excited levels have been observed. Forty-three low-spin levels connected by 78 γ rays are found below 2.9 MeV, whereas only about 28 levels had previously been known. The levels below 2 MeV excitation energy are expected to be dominated by the p/sub 1/2/, f/sub 5/2/, and p/sub 3/2/ valence neutron hole excitations, and 0 + levels at 0, 1730, and 2433.1 keV are associated primarily with these configurations. These states are at almost the same excitation energies as parent 0 + excitations in /sup 206/Pb. Approximately six unnatural-parity levels are identified; this is close to the number predicted in six orbit valence-space shell model calculations. The number of natural-parity levels found, however, is almost twice that calculated with the shell model. Levels and transitions below 2 MeV excitation energy are consistent with expectations basing /sup 204/Pb states on correlated two-hole excitations dominant in /sup 206/Pb

  16. Mn valence state and electrode performance of perovskite-type ...

    Indian Academy of Sciences (India)

    increase in the oxidation state of Mn ions was due to the formation of Mn4+ ions and oxygen vacancies. The addition of Cu ions to LSM systems could lead to enhanced electrode performance for oxygen reduction reactions originating from the change in valence of Mn ions. Keywords. Cu-doped LSM; electrical conductivity; ...

  17. Valence instabilities as a source of actinide system inconsistencies

    International Nuclear Information System (INIS)

    Sandenaw, T.A.

    1979-01-01

    Light actinide elements alone, and in some of their alloys, may exist as a static or dynamic mixture of two configurations. Such a state can explain both a resistivity maximum and lack of magnetic order observed in so many actinide materials, and still be compatible with the existence of f-electrons in narrow bands. Impurity elements may stabilize slightly different intermediate valence states in U, Np, and Pu, thus contributing to inconsistencies in published results. The physical property behavior of mixed-valence, rare-earth compounds is very much like that observed in development of antiphase (martensitic) structures. Martensitic transformations in U, Np, and Pu, from high-temperature b. c. c. to alpha phase, may be a way of ordering an alloy-like metal of mixed or intermediate valence. The relative stability of each phase structure may depend upon its electron-valence ratio. A Hubbard model for electron correlations in a narrow energy band has been invoked in most recent theories for explaining light actinide behavior. Such a model may also be applicable to crystal symmetry changes in martensitic transformations in actinides

  18. Emotional Valence and Arousal Effects on Memory and Hemispheric Asymmetries

    Science.gov (United States)

    Mneimne, Malek; Powers, Alice S.; Walton, Kate E.; Kosson, David S.; Fonda, Samantha; Simonetti, Jessica

    2010-01-01

    This study examined predictions based upon the right hemisphere (RH) model, the valence-arousal model, and a recently proposed integrated model (Killgore & Yurgelun-Todd, 2007) of emotion processing by testing immediate recall and recognition memory for positive, negative, and neutral verbal stimuli among 35 right-handed women. Building upon…

  19. Nuclear masses and the number of valence nucleons

    International Nuclear Information System (INIS)

    Mendoza-Temis, J.; Frank, A.; Hirsch, J.G.; Lopez Vieyra, J.C.; Morales, I.; Barea, J.; Van Isacker, P.; Velazquez, V.

    2008-01-01

    An improved version of the liquid drop model is presented. The addition of two terms, linear and quadratic in the total number of valence nucleons (particles or holes), improves the description of atomic masses, which can be fitted with an r.m.s. error of 1.2 MeV. Predictions are analysed an compared with those of established models

  20. Optical verification of the valence band structure of cadmium arsenide

    NARCIS (Netherlands)

    Gelten, M.J.; Es, van C.M.; Blom, F.A.P.; Jongeneelen, J.W.F.

    1980-01-01

    Optical absorption measurements were performed on thin single crystalline samples of Cd3As2 at temperatures of 300 K and 10 K. At low temperature the interband absorption coefficient shows clearly two steps due to direct transitions from the heavy hole and light hole valence bands to the conduction

  1. Vection Modulates Emotional Valence of Autobiographical Episodic Memories

    Science.gov (United States)

    Seno, Takeharu; Kawabe, Takahiro; Ito, Hiroyuki; Sunaga, Shoji

    2013-01-01

    We examined whether illusory self-motion perception ("vection") induced by viewing upward and downward grating motion stimuli can alter the emotional valence of recollected autobiographical episodic memories. We found that participants recollected positive episodes more often while perceiving upward vection. However, when we tested a small moving…

  2. Valence mixing in YbCuAl: a case study

    International Nuclear Information System (INIS)

    Mattens, W.

    1980-01-01

    Results are presented of a study of the valence state of Yb in the intermetallic compound YbCuAl. Both macroscopic physical properties (magnetic susceptibility, heat capacity, thermal expansion, electric resistivity) and microscopic physical properties (neutron inelastic scattering, nuclear magnetic resonance) are determined. The results are compared with a local Fermi liquid theory. (G.T.H.)

  3. Effective valence as the control parameter of the superconducting ...

    African Journals Online (AJOL)

    One approach to investigating the superconductivity in the ironbased materials is understanding the chemical and structural parameters that can be used to tune their remarkably high Tc. In this paper, we have demonstrated that the effective valence of iron can be used as the control parameter to tune the Tc of this family of ...

  4. Voice and Valency in San Luis Potosi Huasteco

    Science.gov (United States)

    Munoz Ledo Yanez, Veronica

    2014-01-01

    This thesis presents an analysis of the system of transitivity, voice and valency alternations in Huasteco of San Luis Potosi (Mayan) within a functional-typological framework. The study is based on spoken discourse and elicited data collected in the municipalities of Aquismon and Tancanhuitz de Santos in the state of San Luis Potosi, Mexico. The…

  5. verbal extensions: valency decreasing extensions in the basà ...

    African Journals Online (AJOL)

    Finance

    London: Hodder. Education. Imoh, P.M., 2013. Verbal extensions: Valency increasing operations in Basà verbal system. Paper presented at the West African Languages Congress (WALC) and 26th Annual. Conference of the Linguistic Association of Nigeria (26th CLAN), 29th July to 2nd August. 2013, University of Ibadan, ...

  6. Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Y.; Brion, C.E. [British Columbia Univ., Vancouver, BC (Canada). Dept. of Chemistry; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Chakravorty, S.J.; Davidson, E.R. [Indiana Univ., Bloomington, IN (United States). Dept. of Chemistry; Sgamellotti, A. [Univ di Perugia (Italy). Dipartimento di Chimica; von Niessen, W. [Technische Univ. Braunschweig (Germany). Inst fuer Physikalische

    1996-01-01

    The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green`s function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs.

  7. Magneto-optical studies of valence instability in europium and terbium phosphors

    Energy Technology Data Exchange (ETDEWEB)

    Rodrigues, Lucas C.V. [Department of Chemistry, University of Turku, FI-20014 Turku (Finland); Instituto de Química, Universidade de São Paulo, São Paulo, -SP (Brazil); Hölsä, Jorma [Department of Chemistry, University of Turku, FI-20014 Turku (Finland); Instituto de Química, Universidade de São Paulo, São Paulo, -SP (Brazil); Turku University Centre for Materials and Surfaces (MatSurf) (Finland); University of the Free State, Department of Physics, Bloemfontein (South Africa); Brito, Hermi F. [Instituto de Química, Universidade de São Paulo, São Paulo, -SP (Brazil); Maryško, Miroslav [Institute of Physics, The Academy of Sciences of the Czech Republic, Cukrovarnická 10, CZ-162 53 Praha 6 (Czech Republic); Matos, Jivaldo R. [Instituto de Química, Universidade de São Paulo, São Paulo, -SP (Brazil); Paturi, Petriina [Wihuri Physical Laboratory, Department of Physics and Astronomy, University of Turku, FI-20014 Turku (Finland); Rodrigues, Rodrigo V. [Instituto de Química, Universidade de São Paulo, São Paulo, -SP (Brazil); Lastusaari, Mika, E-mail: miklas@utu.fi [Department of Chemistry, University of Turku, FI-20014 Turku (Finland); Turku University Centre for Materials and Surfaces (MatSurf) (Finland)

    2016-02-15

    The impurities and dopants' inappropriate valences may deteriorate the performance of luminescent materials, cause waste of the precious rare earth (R) material and thus incur financial losses. The usual methods to detect the valence of rare earths; XPS, Mössbauer and XANES spectroscopies, are not sensitive enough for low concentrations and the EPR methods are not very suitable for powders. In this work, the comparison between the theoretical and experimental temperature-dependent paramagnetic susceptibilities was used to obtain quantitatively the concentrations of the impurity valence in Eu{sub 2}O{sub 2}S and Tb{sub 2}O{sub 2}SO{sub 4}, both containing nominally only R{sup 3+}. Minute (ppm level) Eu{sup 2+} impurities could be analyzed because of the huge difference in the paramagnetic susceptibility between Eu{sup 2+} and Eu{sup 3+} at low temperatures. However, temperatures below 50 K are then needed whilst the Tb{sup IV} impurity in a Tb{sup 3+} matrix can be observed already at higher temperatures. The latter method based on comparing the slopes of the Tb{sup 3+}/Tb{sup IV} paramagnetic susceptibility vs temperature curves for the Tb{sup 3+}/Tb{sup IV} couple is less sensitive than for the Eu{sup 2+}/Eu{sup 3+} one. Finally, the host independent temperature evolution of the paramagnetic susceptibility was calculated for Gd{sup 3+} (or Eu{sup 2+} or Tb{sup IV}) to yield a simple analytical expression to be used universally. - Highlights: • Wave functions for Eu{sup 3+}/Tb{sup 3+} with crystal field effect calculated for oxysulfide/sulfate. • Paramagnetic susceptibility between 4 and 300 K simulated for 4f{sup 6/7/8} configurations. • Amount of valence impurities (Eu{sup 2+} and Tb{sup IV}) evaluated from susceptibility data. • Waste of raw materials and loss of luminescence intensity of phosphors can be avoided.

  8. Direct and reverse inclusions for strongly multiple summing operators

    Indian Academy of Sciences (India)

    and strongly multiple summing operators under the assumption that the range has finite cotype. Keywords. .... multiple (q, p)-summing, if there exists a constant C ≥ 0 such that for every choice of systems (x j i j )1≤i j ≤m j ...... Ideals and their Applications in Theoretical Physics (1983) (Leipzig: Teubner-Texte) pp. 185–199.

  9. 29 CFR 4044.75 - Other lump sum benefits.

    Science.gov (United States)

    2010-07-01

    ... sum benefits. The value of a lump sum benefit which is not covered under § 4044.73 or § 4044.74 is equal to— (a) The value under the qualifying bid, if an insurer provides the benefit; or (b) The present value of the benefit as of the date of distribution, determined using reasonable actuarial assumptions...

  10. Luttinger and Hubbard sum rules: are they compatible?

    International Nuclear Information System (INIS)

    Matho, K.

    1992-01-01

    A so-called Hubbard sum rule determines the weight of a satellite in fermionic single-particle excitations with strong local repulsion (U→∞). Together with the Luttinger sum rule, this imposes two different energy scales on the remaining finite excitations. In the Hubbard chain, this has been identified microscopically as being due to a separation of spin and charge. (orig.)

  11. Chain hexagonal cacti with the extremal eccentric distance sum.

    Science.gov (United States)

    Qu, Hui; Yu, Guihai

    2014-01-01

    Eccentric distance sum (EDS), which can predict biological and physical properties, is a topological index based on the eccentricity of a graph. In this paper we characterize the chain hexagonal cactus with the minimal and the maximal eccentric distance sum among all chain hexagonal cacti of length n, respectively. Moreover, we present exact formulas for EDS of two types of hexagonal cacti.

  12. A sum rule description of giant resonances at finite temperature

    International Nuclear Information System (INIS)

    Meyer, J.; Quentin, P.; Brack, M.

    1983-01-01

    A generalization of the sum rule approach to collective motion at finite temperature is presented. The m 1 and msub(-1) sum rules for the isovector dipole and the isoscalar monopole electric modes have been evaluated with the modified SkM force for the 208 Pb nucleus. The variation of the resulting giant resonance energies with temperature is discussed. (orig.)

  13. Finding Sums for an Infinite Class of Alternating Series

    Science.gov (United States)

    Chen, Zhibo; Wei, Sheng; Xiao, Xuerong

    2012-01-01

    Calculus II students know that many alternating series are convergent by the Alternating Series Test. However, they know few alternating series (except geometric series and some trivial ones) for which they can find the sum. In this article, we present a method that enables the students to find sums for infinitely many alternating series in the…

  14. Partial sums of arithmetical functions with absolutely convergent ...

    Indian Academy of Sciences (India)

    Keywords. Ramanujan expansions; average order; error terms; sum-of-divisors functions; Jordan's totient functions. 2010 Mathematics Subject Classification. 11N37, 11A25, 11K65. 1. Introduction. The theory of Ramanujan sums and Ramanujan expansions has emerged from the seminal article [10] of Ramanujan. In 1918 ...

  15. On contribution of instantons to nucleon sum rules

    International Nuclear Information System (INIS)

    Dorokhov, A.E.; Kochelev, N.I.

    1989-01-01

    The contribution of instantons to nucleon QCD sum rules is obtained. It is shown that this contribution does provide stabilization of the sum rules and leads to formation of a nucleon as a bound state of quarks in the instanton field. 17 refs.; 3 figs

  16. Sum formula for SL2 over imaginary quadratic number fields

    NARCIS (Netherlands)

    Lokvenec-Guleska, H.

    2004-01-01

    The subject of this thesis is generalization of the classical sum formula of Bruggeman and Kuznetsov to the upper half-space H3. The derivation of the preliminary sum formula involves computation of the inner product of two specially chosen Poincar´e series in two different ways: the spectral

  17. An electrophysiological signature of summed similarity in visual working memory

    NARCIS (Netherlands)

    Van Vugt, Marieke K.; Sekuler, Robert; Wilson, Hugh R.; Kahana, Michael J.

    Summed-similarity models of short-term item recognition posit that participants base their judgments of an item's prior occurrence on that item's summed similarity to the ensemble of items on the remembered list. We examined the neural predictions of these models in 3 short-term recognition memory

  18. Faraday effect revisited: sum rules and convergence issues

    DEFF Research Database (Denmark)

    Cornean, Horia; Nenciu, Gheorghe

    2010-01-01

    This is the third paper of a series revisiting the Faraday effect. The question of the absolute convergence of the sums over the band indices entering the Verdet constant is considered. In general, sum rules and traces per unit volume play an important role in solid-state physics, and they give...

  19. Efficient yellow beam generation by intracavity sum frequency ...

    Indian Academy of Sciences (India)

    2014-02-06

    Feb 6, 2014 ... We present our studies on dual wavelength operation using a single Nd:YVO4 crystal and its intracavity sum frequency generation by considering the influence of the thermal lensing effect on the performance of the laser. A KTP crystal cut for type-II phase matching was used for intracavity sum frequency ...

  20. Volume sums of polar Blaschke–Minkowski homomorphisms

    Indian Academy of Sciences (India)

    In this article, we establish Minkowski and Aleksandrov–Fenchel type inequalities for the volume sum of polars of Blaschke–Minkowski homomorphisms. Keywords. Blaschke–Minkowski homomorphism; volume differences; volume sum; projection body operator. 2010 Mathematics Subject Classification. 52A40, 52A30. 1.

  1. Harmonic sums, polylogarithms, special numbers, and their generalizations

    International Nuclear Information System (INIS)

    Ablinger, Jakob

    2013-04-01

    In these introductory lectures we discuss classes of presently known nested sums, associated iterated integrals, and special constants which hierarchically appear in the evaluation of massless and massive Feynman diagrams at higher loops. These quantities are elements of stuffle and shuffle algebras implying algebraic relations being widely independent of the special quantities considered. They are supplemented by structural relations. The generalizations are given in terms of generalized harmonic sums, (generalized) cyclotomic sums, and sums containing in addition binomial and inverse-binomial weights. To all these quantities iterated integrals and special numbers are associated. We also discuss the analytic continuation of nested sums of different kind to complex values of the external summation bound N.

  2. Harmonic sums, polylogarithms, special numbers, and their generalizations

    Energy Technology Data Exchange (ETDEWEB)

    Ablinger, Jakob [Johannes Kepler Univ., Linz (Austria). Research Inst. for Symbolic Computation; Bluemlein, Johannes [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany)

    2013-04-15

    In these introductory lectures we discuss classes of presently known nested sums, associated iterated integrals, and special constants which hierarchically appear in the evaluation of massless and massive Feynman diagrams at higher loops. These quantities are elements of stuffle and shuffle algebras implying algebraic relations being widely independent of the special quantities considered. They are supplemented by structural relations. The generalizations are given in terms of generalized harmonic sums, (generalized) cyclotomic sums, and sums containing in addition binomial and inverse-binomial weights. To all these quantities iterated integrals and special numbers are associated. We also discuss the analytic continuation of nested sums of different kind to complex values of the external summation bound N.

  3. Sum-frequency generation echo and grating from interface

    International Nuclear Information System (INIS)

    Volkov, Victor

    2014-01-01

    The work addresses spectroscopy of fourth-order Sum Frequency Generation Echo and Grating responses as an experimental tool to study structure and dynamics at interfaces. First, it addresses experimental geometry to extract background-free fourth-order Echo and Grating responses. Further, the article provides the analytical expressions of the response functions for these nonlinearities. The derived expressions are used to model the χ (4) two-dimensional spectral responses of a hydrated methyl acetate, which resembles a hydrated carbonyl moiety at the polar outer side of a phospholipid membrane. Orientation, transition dipole moments, and Raman tensors are obtained from the results of classical and quantum calculations, respectively. The numerical studies for the nonlinear responses under different polarization schemes and timings suggest the possibility of securely factoring of spectral contributions of χ YYYZX and χ YYYZY macroscopic susceptibilities. As such, the nonlinearities provide an experimental perspective on orientation of a generic (low-symmetry) molecular system at interfaces. Besides, the spectral properties of the tensors may reflect correlations of the in-plane and out-of-plane field components specific to the interface. For the case of a phospholipid membrane, the experiment would address in-plane and out-of-plane anisotropy of hydrogen bonding and related dynamics

  4. Sum-frequency generation echo and grating from interface

    Energy Technology Data Exchange (ETDEWEB)

    Volkov, Victor [Bereozovaya 2A, Konstantinovo, Moscow Region 140207 (Russian Federation)

    2014-10-14

    The work addresses spectroscopy of fourth-order Sum Frequency Generation Echo and Grating responses as an experimental tool to study structure and dynamics at interfaces. First, it addresses experimental geometry to extract background-free fourth-order Echo and Grating responses. Further, the article provides the analytical expressions of the response functions for these nonlinearities. The derived expressions are used to model the χ{sup (4)} two-dimensional spectral responses of a hydrated methyl acetate, which resembles a hydrated carbonyl moiety at the polar outer side of a phospholipid membrane. Orientation, transition dipole moments, and Raman tensors are obtained from the results of classical and quantum calculations, respectively. The numerical studies for the nonlinear responses under different polarization schemes and timings suggest the possibility of securely factoring of spectral contributions of χ{sub YYYZX} and χ{sub YYYZY} macroscopic susceptibilities. As such, the nonlinearities provide an experimental perspective on orientation of a generic (low-symmetry) molecular system at interfaces. Besides, the spectral properties of the tensors may reflect correlations of the in-plane and out-of-plane field components specific to the interface. For the case of a phospholipid membrane, the experiment would address in-plane and out-of-plane anisotropy of hydrogen bonding and related dynamics.

  5. Infrared renormalons and the relations between the Gross-Llewellyn Smith and the Bjorken polarized and unpolarized sum rules

    International Nuclear Information System (INIS)

    Kataev, A.L.

    2005-01-01

    It is demonstrated that the infrared renormalon calculus indicates that the QCD theoretical expressions for the Gross-Llewellyn Smith sum rule and for the Bjorken polarized and unpolarized ones contain an identical negative twist-4 1/Q 2 correction. This observation is supported by the consideration of the results of calculations of the corresponding twist-4 matrix elements. Together with the indication of the similarity of perturbative QCD contributions to these three sum rules, this observation leads to simple new theoretical relations between the Gross-Llewellyn Smith and Bjorken polarized and unpolarized sum rules in the energy region Q 2 ≥ 1 GeV 2 . The validity of this relation is checked using concrete experimental data for the Gross-Llewellyn Smith and Bjorken polarized sum rules [ru

  6. Experimental study of isovector spin sum rules

    International Nuclear Information System (INIS)

    Alexandre Deur; Peter Bosted; Volker Burkert; Donald Crabb; Kahanawita Dharmawardane; Gail Dodge; Tony Forest; Keith Griffioen; Sebastian Kuhn; Ralph Minehart; Yelena Prok

    2008-01-01

    We present the Bjorken integral extracted from Jefferson Lab experiment EG1b for 0.05 2 . The integral is fit to extract the twist-4 element f 2 p-n which is large and negative. Systematic studies of this higher twist analysis establish its legitimacy at Q 2 around 1 GeV 2 . We also extracted the isovector part of the generalized forward spin polarizability γ 0 . Although this quantity provides a robust test of Chiral Perturbation Theory, our data disagree with the calculations

  7. Determination of baryon and baryonic resonance masses from QCD sum rules. Strange baryons

    International Nuclear Information System (INIS)

    Belyaev, V.M.; Ioffe, B.L.

    1982-01-01

    The mass differences in baryonic octet Jsup(P)=1/2sup(+), decuplet Jsup(P)=3/2sup(+) and in octet Jsup(P)=3/2sup(-) are calculated basing on the QCD sum rules. The mass differences are expressed through two QCD parameters: the strange current qUark mass and the value of the quark condensate. At the properly chosen values of these parameters all of the mass differences are in a good agreement with experiment

  8. Analytic continuation of the harmonic sums for the 3-loop anomalous dimensions

    International Nuclear Information System (INIS)

    Bluemlein, J.; Moch, S.O.

    2005-03-01

    We present for numerical use the analytic continuations to complex arguments of those basic Mellin transforms, which build the harmonic sums contributing to the 3-loop anomalous dimensions. Eight new basic functions contribute in addition to the analytic continuations for the 2-loop massless Wilson coefficients calculated previously. The representations derived have a relative accuracy of better than 10 -7 in the range x element of [10 -6 , 0.98]. (orig.)

  9. Incorporating X–ray summing into gamma–gamma signature quantification

    International Nuclear Information System (INIS)

    Britton, R.; Jackson, M.J.; Davies, A.V.

    2016-01-01

    A method for quantifying coincidence signatures has been extended to incorporate the effects of X–ray summing, and tested using a high–efficiency γ–γ system. An X–ray library has been created, allowing all possible γ, X–ray and conversion electron cascades to be generated. The equations for calculating efficiency and cascade summing corrected coincidence signature probabilities have also been extended from a two γ, two detector ‘special case’ to an arbitrarily large system. The coincidence library generated is fully searchable by energy, nuclide, coincidence pair, γ multiplicity, cascade probability and the half–life of the cascade, allowing the user to quickly identify coincidence signatures of interest. The method and software described is inherently flexible, as it only requires evaluated nuclear data, an X–ray library, and accurate efficiency characterisations to quickly and easily calculate coincidence signature probabilities for a variety of systems. Additional uses for the software include the fast identification of γ coincidence signals with required multiplicities and branching ratios, identification of the optimal coincidence signatures to measure for a particular system, and the calculation of cascade summing corrections for single detector systems. - Highlights: • Method for incorporating X-ray summing into coincidence measurements developed. • Calculation routines have been extended to an arbitrarily large detector system, and re-written to take advantage of multiple computing cores. • Data collected in list-mode with all events timestamped for offline coincidence analysis. • Coincidence analysis of environmental samples will dramatically improve the detection sensitivity achievable.

  10. Energy and Regge residues in quantum-mechanical ''QCD'' sum rules

    International Nuclear Information System (INIS)

    Durand, B.; Durand, L.

    1986-01-01

    It was shown recently by Fishbane, Kaus, and Gasiorowicz that the residues at the poles of quantum-mechanical two-point functions for arbitrary angular momenta l have an incorrect l dependence when calculated by the sum-rule method used for the analogous problem in QCD. Knowledge of the residues is of interest since they are directly related to particle couplings and decay widths. We develop reliable expressions for the energy and Regge residues using semiclassical methods

  11. On the twist-2 contributions to polarized structure functions and new sum rules

    International Nuclear Information System (INIS)

    Bluemlein, J.; Kochelev, N.

    1996-03-01

    The twist-2 contributions to the polarized structure functions in deep inelastic lepton-hadron scattering are calculated including the exchange of weak bosons and using both the operator product expansion and the covariant parton model. A new relation between two structure functions leading to a sequence of new sum rules is found. The light quark mass corrections to the structure functions are derived in lowest order QCD. (orig.)

  12. gsub(ωrhoπ) coupling constant from QCD sum rules

    International Nuclear Information System (INIS)

    Eletsky, V.L.; Ioffe, B.L.; Kogan, Ya.I.

    1982-01-01

    QCD sum rules for the vertex function of two vector and one axial vector currents are used to calculate the gsub(ωrhoπ) coupling constant (where gsub(ωrhoπ) is a transition coupling constant for ω → rhoπ process). The obtained value, gsub(ωrhoπ) approximately 17 GeV -1 is in a good agreement with experimental data

  13. Quantitative analysis of valence photoemission spectra and quasiparticle excitations at chromophore-semiconductor interfaces.

    Science.gov (United States)

    Patrick, Christopher E; Giustino, Feliciano

    2012-09-14

    Investigating quasiparticle excitations of molecules on surfaces through photoemission spectroscopy forms a major part of nanotechnology research. Resolving spectral features at these interfaces requires a comprehensive theory of electron removal and addition processes in molecules and solids which captures the complex interplay of image charges, thermal effects, and configurational disorder. Here, we develop such a theory and calculate the quasiparticle energy-level alignment and the valence photoemission spectrum for the prototype biomimetic solar cell interface between anatase TiO(2) and the N3 chromophore. By directly matching our calculated photoemission spectrum to experimental data, we clarify the atomistic origin of the chromophore peak at low binding energy. This case study sets a new standard in the interpretation of photoemission spectroscopy at complex chromophore-semiconductor interfaces.

  14. Ab initio study of isomerism in molecular ions Li2AB+ with 10 valence electrons

    International Nuclear Information System (INIS)

    Charkin, O.P.; Mak-Ki, M.L.; Shlojer, P.R.

    1997-01-01

    Ab initio calculations of surfaces of Li 2 AB + molecular ion potential energy with biatomic anions AB - with 10 valence electrons have been made in the framework of approximations MP2/6-31G 1 /HF/6-31G*+ZPE(HF/6-31G*) and MP4SDTQ/631G*//MP2/6-31G*+ZPE(MP2/6-31G*). Influence of electron correlation on the accuracy of calculations of their structural and vibrational characteristics is studied. The following most favourable structures have been found: linear for Li 2 BO + , Li 2 CN + , and bent one for Li 2 BS + , with cations coordinated at different anion atoms; onium one for AlOLi 2 + , AlSLi 2 + , SiNLi 2 + and SiPLi 2 + with both cations at electronegative atom of anion

  15. Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods

    Energy Technology Data Exchange (ETDEWEB)

    Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt; Ferreira da Silva, F.; Lange, E. [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica (Portugal); Duflot, D. [Univ. Lille, UMR 8523–Physique des Lasers Atomes et Molécules, F-59000 Lille (France); CNRS, UMR 8523, F-59000 Lille (France); Jones, N. C.; Hoffmann, S. V. [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark); Śmiałek, M. A. [Department of Control and Power Engineering, Faculty of Ocean Engineering and Ship Technology, Gdańsk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gdańsk (Poland); Department of Physical Sciences, The Open University, Walton Hall, MK7 6AA Milton Keynes (United Kingdom); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Brunger, M. J. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia)

    2016-07-21

    We present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double excitations level. These have been used in the assignment of valence and Rydberg transitions of the phenol molecule. The VUV spectrum reveals several new features not previously reported in the literature, with particular reference to the 6.401 eV transition, which is here assigned to the 3sσ/σ{sup ∗}(OH)←3π(3a″) transition. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of phenol in the earth’s atmosphere (0–50 km).

  16. The End of Academia?: From "Cogito Ergo Sum" to "Consumo Ergo Sum" Germany and Malaysia in Comparison

    Science.gov (United States)

    Lim, Kim-Hui,; Har, Wai-Mun

    2008-01-01

    The lack of academic and thinking culture is getting more worried and becomes a major challenge to our academia society this 21st century. Few directions that move academia from "cogito ergo sum" to "consumo ergo sum" are actually leading us to "the end of academia". Those directions are: (1) the death of dialectic;…

  17. Exact-exchange-based quasiparticle calculations

    International Nuclear Information System (INIS)

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

    2000-01-01

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

  18. Effective interactions for valence-hole nuclei with modern meson-exchange potential models

    International Nuclear Information System (INIS)

    Hjort-Jensen, M.; Osnes, E.; Kuo, E.

    1991-10-01

    Within the framework of the folded-diagram theory, the authors have studied the effective interaction appropriate for hole-hole nuclei in the mass regions of 16 O and 40 Ca, using the Bonn and Paris potential models. To sum up the folded diagrams the renormalization procedure of Lee and Suzuki has been employed, using a so-called Q-box in which were included all one-body and two-body irreducible valence-linked diagrams through third order in perturbation theory. Discrepancies for the mass dependence of the effective interaction for several JT configurations with respect to empirically deduced mass dependencies is reported. The role of core polarization processes through third order were found to be one of the mechanisms behind these discrepancies. Compared to the results obtained with the Paris potential, more attraction is introduced by the Bonn potential for all matrix elements of concerns, a result which agrees well with previous findings for the particle-particle interaction in the same mass regions. A qualitative agreements with experimental data is obtained. 31 refs., 6 figs., 8 tabs

  19. Approach and withdrawal tendencies during written word processing: effects of task, emotional valence and emotional arousal

    OpenAIRE

    Citron, Francesca Maria Marina; Abugaber, David; Herbert, Cornelia

    2016-01-01

    The affective dimensions of emotional valence and emotional arousal affect processing of verbal and pictorial stimuli. Traditional emotional theories assume a linear relationship between these dimensions, with valence determining the direction of a behaviour (approach vs. withdrawal) and arousal its intensity or strength. In contrast, according to the valence-arousal conflict theory, both dimensions are interactively related: positive valence and low arousal (PL) are associated with an implic...

  20. Valence states of cobalt and crystal structure peculiarities of solid solution YBa2Cu3-xCoxO6+σ

    International Nuclear Information System (INIS)

    Voronin, V.I.; Goshchinskij, B.N.; Mitberg, Eh.B.; Leonidov, I.A.; Kozhevnikov, V.L.

    2000-01-01

    Crystal structure of solid solution YBa 2 Cu 3-x Co x O 6+σ , where x = 0.2, 0.4, 0.6 and 0.8, is studied by the method of powder neutron diffraction. Charge states of the cation are calculated using the interatomic distances obtained. It is shown that cobalt in Cu1 position has valency 3 + and octahedral coordination at x = 0.2 and 0.4. Increase in doping degree involves both transition of a portion of cobalt ions in the positions mentioned to the state with valence 4 + and tetrahedral coordination and partial substitution of copper in Cu2 position [ru

  1. Zero-sum bias: perceived competition despite unlimited resources

    Directory of Open Access Journals (Sweden)

    Daniel V Meegan

    2010-11-01

    Full Text Available Zero-sum bias describes intuitively judging a situation to be zero-sum (i.e., resources gained by one party are matched by corresponding losses to another party when it is actually non-zero-sum. The experimental participants were students at a university where students’ grades are determined by how the quality of their work compares to a predetermined standard of quality rather than to the quality of the work produced by other students. This creates a non-zero-sum situation in which high grades are an unlimited resource. In three experiments, participants were shown the grade distribution after a majority of the students in a course had completed an assigned presentation, and asked to predict the grade of the next presenter. When many high grades had already been given, there was a corresponding increase in low grade predictions. This suggests a zero-sum bias, in which people perceive a competition for a limited resource despite unlimited resource availability. Interestingly, when many low grades had already been given, there was not a corresponding increase in high grade predictions. This suggests that a zero-sum heuristic is only applied in response to the allocation of desirable resources. A plausible explanation for the findings is that a zero-sum heuristic evolved as a cognitive adaptation to enable successful intra-group competition for limited resources. Implications for understanding inter-group interaction are also discussed.

  2. Zero-sum bias: perceived competition despite unlimited resources.

    Science.gov (United States)

    Meegan, Daniel V

    2010-01-01

    Zero-sum bias describes intuitively judging a situation to be zero-sum (i.e., resources gained by one party are matched by corresponding losses to another party) when it is actually non-zero-sum. The experimental participants were students at a university where students' grades are determined by how the quality of their work compares to a predetermined standard of quality rather than to the quality of the work produced by other students. This creates a non-zero-sum situation in which high grades are an unlimited resource. In three experiments, participants were shown the grade distribution after a majority of the students in a course had completed an assigned presentation, and asked to predict the grade of the next presenter. When many high grades had already been given, there was a corresponding increase in low grade predictions. This suggests a zero-sum bias, in which people perceive a competition for a limited resource despite unlimited resource availability. Interestingly, when many low grades had already been given, there was not a corresponding increase in high grade predictions. This suggests that a zero-sum heuristic is only applied in response to the allocation of desirable resources. A plausible explanation for the findings is that a zero-sum heuristic evolved as a cognitive adaptation to enable successful intra-group competition for limited resources. Implications for understanding inter-group interaction are also discussed.

  3. Identifying the most influential spreaders in complex networks by an Extended Local K-Shell Sum

    Science.gov (United States)

    Yang, Fan; Zhang, Ruisheng; Yang, Zhao; Hu, Rongjing; Li, Mengtian; Yuan, Yongna; Li, Keqin

    Identifying influential spreaders is crucial for developing strategies to control the spreading process on complex networks. Following the well-known K-Shell (KS) decomposition, several improved measures are proposed. However, these measures cannot identify the most influential spreaders accurately. In this paper, we define a Local K-Shell Sum (LKSS) by calculating the sum of the K-Shell indices of the neighbors within 2-hops of a given node. Based on the LKSS, we propose an Extended Local K-Shell Sum (ELKSS) centrality to rank spreaders. The ELKSS is defined as the sum of the LKSS of the nearest neighbors of a given node. By assuming that the spreading process on networks follows the Susceptible-Infectious-Recovered (SIR) model, we perform extensive simulations on a series of real networks to compare the performance between the ELKSS centrality and other six measures. The results show that the ELKSS centrality has a better performance than the six measures to distinguish the spreading ability of nodes and to identify the most influential spreaders accurately.

  4. Dichromatic State Sum Models for Four-Manifolds from Pivotal Functors

    Science.gov (United States)

    Bärenz, Manuel; Barrett, John

    2017-11-01

    A family of invariants of smooth, oriented four-dimensional manifolds is defined via handle decompositions and the Kirby calculus of framed link diagrams. The invariants are parametrised by a pivotal functor from a spherical fusion category into a ribbon fusion category. A state sum formula for the invariant is constructed via the chain-mail procedure, so a large class of topological state sum models can be expressed as link invariants. Most prominently, the Crane-Yetter state sum over an arbitrary ribbon fusion category is recovered, including the nonmodular case. It is shown that the Crane-Yetter invariant for nonmodular categories is stronger than signature and Euler invariant. A special case is the four-dimensional untwisted Dijkgraaf-Witten model. Derivations of state space dimensions of TQFTs arising from the state sum model agree with recent calculations of ground state degeneracies in Walker-Wang models. Relations to different approaches to quantum gravity such as Cartan geometry and teleparallel gravity are also discussed.

  5. Analysis of QCD sum rule based on the maximum entropy method

    International Nuclear Information System (INIS)

    Gubler, Philipp

    2012-01-01

    QCD sum rule was developed about thirty years ago and has been used up to the present to calculate various physical quantities like hadrons. It has been, however, needed to assume 'pole + continuum' for the spectral function in the conventional analyses. Application of this method therefore came across with difficulties when the above assumption is not satisfied. In order to avoid this difficulty, analysis to make use of the maximum entropy method (MEM) has been developed by the present author. It is reported here how far this new method can be successfully applied. In the first section, the general feature of the QCD sum rule is introduced. In section 2, it is discussed why the analysis by the QCD sum rule based on the MEM is so effective. In section 3, the MEM analysis process is described, and in the subsection 3.1 likelihood function and prior probability are considered then in subsection 3.2 numerical analyses are picked up. In section 4, some cases of applications are described starting with ρ mesons, then charmoniums in the finite temperature and finally recent developments. Some figures of the spectral functions are shown. In section 5, summing up of the present analysis method and future view are given. (S. Funahashi)

  6. Developmental Reversals in False Memory: Effects of Emotional Valence and Arousal

    Science.gov (United States)

    Brainerd, C. J.; Holliday, R. E.; Reyna, V. F.; Yang, Y.; Toglia, M. P.

    2010-01-01

    Do the emotional valence and arousal of events distort children's memories? Do valence and arousal modulate counterintuitive age increases in false memory? We investigated those questions in children, adolescents, and adults using the Cornell/Cortland Emotion Lists, a word list pool that induces false memories and in which valence and arousal can…

  7. Valence-Specific Laterality Effects in Vocal Emotion: Interactions with Stimulus Type, Blocking and Sex

    Science.gov (United States)

    Schepman, Astrid; Rodway, Paul; Geddes, Pauline

    2012-01-01

    Valence-specific laterality effects have been frequently obtained in facial emotion perception but not in vocal emotion perception. We report a dichotic listening study further examining whether valence-specific laterality effects generalise to vocal emotions. Based on previous literature, we tested whether valence-specific laterality effects were…

  8. Work Valence as a Predictor of Academic Achievement in the Family Context

    Science.gov (United States)

    Porfeli, Erik; Ferrari, Lea; Nota, Laura

    2013-01-01

    This study asserts a theoretical model of academic and work socialization within the family setting. The presumed associations between parents' work valences, children's work valences and valence perceptions, and children's academic interest and achievement are tested. The results suggest that children's perceptions of parents mediate the…

  9. Light cone sum rules for single-pion electroproduction

    International Nuclear Information System (INIS)

    Mallik, S.

    1978-01-01

    Light cone dispersion sum rules (of low energy and superconvergence types) are derived for nucleon matrix elements of the commutator involving electromagnetic and divergence of axial vector currents. The superconvergence type sum rules in the fixed mass limit are rewritten without requiring the knowledge of Regge subtractions. The retarded scaling functions occurring in these sum rules are evaluated within the framework of quark light cone algebra of currents. Besides a general consistency check of the framework underlying the derivation, the author infers, on the basis of crude evaluation of scaling functions, an upper limit of 100 MeV for the bare mass of nonstrange quarks. (Auth.)

  10. Parity of Θ+(1540) from QCD sum rules

    International Nuclear Information System (INIS)

    Lee, Su Houng; Kim, Hungchong; Kwon, Youngshin

    2005-01-01

    The QCD sum rule for the pentaquark Θ + , first analyzed by Sugiyama, Doi and Oka, is reanalyzed with a phenomenological side that explicitly includes the contribution from the two-particle reducible kaon-nucleon intermediate state. The magnitude for the overlap of the Θ + interpolating current with the kaon-nucleon state is obtained by using soft-kaon theorem and a separate sum rule for the ground state nucleon with the pentaquark nucleon interpolating current. It is found that the K-N intermediate state constitutes only 10% of the sum rule so that the original claim that the parity of Θ + is negative remains valid

  11. Neutrino mass sum rules and symmetries of the mass matrix

    Energy Technology Data Exchange (ETDEWEB)

    Gehrlein, Julia [Karlsruhe Institute of Technology, Institut fuer Theoretische Teilchenphysik, Karlsruhe (Germany); Universidad Autonoma de Madrid, Departamento de Fisica Teorica, Madrid (Spain); Instituto de Fisica Teorica UAM/CSIC, Madrid (Spain); Spinrath, Martin [Karlsruhe Institute of Technology, Institut fuer Theoretische Teilchenphysik, Karlsruhe (Germany); National Center for Theoretical Sciences, Physics Division, Hsinchu (China)

    2017-05-15

    Neutrino mass sum rules have recently gained again more attention as a powerful tool to discriminate and test various flavour models in the near future. A related question which has not yet been discussed fully satisfactorily was the origin of these sum rules and if they are related to any residual or accidental symmetry. We will address this open issue here systematically and find previous statements confirmed. Namely, the sum rules are not related to any enhanced symmetry of the Lagrangian after family symmetry breaking but they are simply the result of a reduction of free parameters due to skillful model building. (orig.)

  12. Moessbauer sum rules for use with synchrotron sources

    International Nuclear Information System (INIS)

    Lipkin, Harry J.

    1999-01-01

    The availability of tunable synchrotron radiation sources with millivolt resolution has opened new prospects for exploring dynamics of complex systems with Moessbauer spectroscopy. Early Moessbauer treatments and moment sum rules are extended to treat inelastic excitations measured in synchrotron experiments, with emphasis on the unique new conditions absent in neutron scattering and arising in resonance scattering: prompt absorption, delayed emission, recoil-free transitions and coherent forward scattering. The first moment sum rule normalizes the inelastic spectrum. New sum rules obtained for higher moments include the third moment proportional to the second derivative of the potential acting on the Moessbauer nucleus and independent of temperature in the the harmonic approximation

  13. Adler-Weisberger sum rule for WLWL→WLWL scattering

    International Nuclear Information System (INIS)

    Pham, T.N.

    1991-01-01

    We analyse the Adler-Weisberger sum rule for W L W L →W L W L scattering. We find that at some energy, the W L W L total cross section must be large to saturate the sum rule. Measurements at future colliders would be needed to check the sum rule and to obtain the decay rates Γ(H→W L W L , Z L Z L ) which would be modified by the existence of a P-wave vector meson resonance in the standard model with strongly interacting Higgs sector or in technicolour models. (orig.)

  14. Hard x-ray photoemission study of the temperature-induced valence transition system EuNi2(Si1-xGex) 2

    Science.gov (United States)

    Ichiki, Katsuya; Mimura, Kojiro; Anzai, Hiroaki; Uozumi, Takayuki; Sato, Hitoshi; Utsumi, Yuki; Ueda, Shigenori; Mitsuda, Akihiro; Wada, Hirofumi; Taguchi, Yukihiro; Shimada, Kenya; Namatame, Hirofumi; Taniguchi, Masaki

    2017-07-01

    We investigated the bulk-derived electronic structure of the temperature-induced valence transition system EuNi2(Si1 -xGex )2 (x =0.70 , 0.79, and 0.82) by means of hard x-ray photoemission spectroscopy (HAXPES). The HAXPES spectra clearly show distinct temperature dependencies in the spectral intensities of the Eu2 + and Eu3 +3 d components. For x =0.70 , the changes in the Eu2 + and Eu3 +3 d spectral components with temperature reflect a continuous valence transition, whereas the sudden changes for x =0.79 and 0.82 reflect first-order valence transitions. The Eu 3 d spectral shapes for all x and particularly the drastic changes in the Eu3 +3 d feature with temperature are validated by a theoretical calculation based on the single-impurity Anderson model (SIAM). SIAM analysis reveals that the valence transition for each x is controlled by the c -f hybridization strength and the charge-transfer energy. Furthermore, the c -f hybridization strength governs the valence transition of this system, which is either first order or continuous, consistent with Kondo volume collapse.

  15. Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach.

    Science.gov (United States)

    Bellucci, Michael A; Coker, David F

    2011-07-28

    We describe a new method for constructing empirical valence bond potential energy surfaces using a parallel multilevel genetic program (PMLGP). Genetic programs can be used to perform an efficient search through function space and parameter space to find the best functions and sets of parameters that fit energies obtained by ab initio electronic structure calculations. Building on the traditional genetic program approach, the PMLGP utilizes a hierarchy of genetic programming on two different levels. The lower level genetic programs are used to optimize coevolving populations in parallel while the higher level genetic program (HLGP) is used to optimize the genetic operator probabilities of the lower level genetic programs. The HLGP allows the algorithm to dynamically learn the mutation or combination of mutations that most effectively increase the fitness of the populations, causing a significant increase in the algorithm's accuracy and efficiency. The algorithm's accuracy and efficiency is tested against a standard parallel genetic program with a variety of one-dimensional test cases. Subsequently, the PMLGP is utilized to obtain an accurate empirical valence bond model for proton transfer in 3-hydroxy-gamma-pyrone in gas phase and protic solvent. © 2011 American Institute of Physics

  16. Theory of Valence Transitions in Ytterbium and Europium Intermetallics

    International Nuclear Information System (INIS)

    Zlatic, V.; Freericks, J.K.

    2001-01-01

    The exact solution of the multi-component Falicov-Kimball model in infinite-dimensions is presented and used to discuss a new fixed point of valence fluctuating intermetallics with Yb and Eu ions. In these compounds, temperature, external magnetic field, pressure, or chemical pressure induce a transition between a metallic state with the f-ions in a mixed-valent (non-magnetic) configuration and a semi-metallic state with the f-ions in an integral-valence (paramagnetic) configuration. The zero-field transition occurs at the temperature T V , while the zero-temperature transition sets in at the critical field H c . We present the thermodynamic and dynamic properties of the model for an arbitrary concentration of d- and f -electrons. For large U, we find a MI transition, triggered by the temperature or field- induced change in the f-occupancy. (author)

  17. The chemical bond in inorganic chemistry the bond valence model

    CERN Document Server

    Brown, I David

    2016-01-01

    The bond valence model is a version of the ionic model in which the chemical constraints are expressed in terms of localized chemical bonds formed by the valence charge of the atoms. Theorems derived from the properties of the electrostatic flux predict the rules obeyed by both ionic and covalent bonds. They make quantitative predictions of coordination number, crystal structure, bond lengths and bond angles. Bond stability depends on the matching of the bonding strengths of the atoms, while the conflicting requirements of chemistry and space lead to the structural instabilities responsible for the unusual physical properties displayed by some materials. The model has applications in many fields ranging from mineralogy to molecular biology.

  18. Valence control of cobalt oxide thin films by annealing atmosphere

    International Nuclear Information System (INIS)

    Wang Shijing; Zhang Boping; Zhao Cuihua; Li Songjie; Zhang Meixia; Yan Liping

    2011-01-01

    The cobalt oxide (CoO and Co 3 O 4 ) thin films were successfully prepared using a spin-coating technique by a chemical solution method with CH 3 OCH 2 CH 2 OH and Co(NO 3 ) 2 .6H 2 O as starting materials. The grayish cobalt oxide films had uniform crystalline grains with less than 50 nm in diameter. The phase structure is able to tailor by controlling the annealing atmosphere and temperature, in which Co 3 O 4 thin film was obtained by annealing in air at 300-600, and N 2 at 300, and transferred to CoO thin film by raising annealing temperature in N 2 . The fitted X-ray photoelectron spectroscopy (XPS) spectra of the Co2p electrons are distinguishable from different valence states of cobalt oxide especially for their satellite structure. The valence control of cobalt oxide thin films by annealing atmosphere contributes to the tailored optical absorption property.

  19. Spin dynamics and magnetic ordering in mixed valence systems

    International Nuclear Information System (INIS)

    Shapiro, S.M.; Moller, H.B.; Axe, J.D.; Birgeneau, R.J.; Bucher, E.

    1977-01-01

    Neutron scattering measurements are reported on the mixed valence compounds Ce/sub 1-x/Th/sub x/ and TmSe. The Chi''(Q,ω) as derived from the inelastic spectra of Ce 0 . 74 Th 0 . 26 shows a peak in the γ phase near 20.0 meV and shifts abruptly to greater than 70.0 meV at the transition to the α phase. The temperature independence of the susceptibility within the γ phase cannot be simply reconciled with the temperature dependence of the valence within the γ phase. TmSe is shown to order in a type I antiferromagnetic structure below T/sub N/ approx. 3.2 K. The magnetic phase diagram is understood as a successive domain reorientation and a metamagnetic phase transition for T 3+ orders in a type II structure but never achieves long range order

  20. The olfactory tubercle encodes odor valence in behaving mice.

    Science.gov (United States)

    Gadziola, Marie A; Tylicki, Kate A; Christian, Diana L; Wesson, Daniel W

    2015-03-18

    Sensory information acquires meaning to adaptively guide behaviors. Despite odors mediating a number of vital behaviors, the components of the olfactory system responsible for assigning meaning to odors remain unclear. The olfactory tubercle (OT), a ventral striatum structure that receives monosynaptic input from the olfactory bulb, is uniquely positioned to transform odor information into behaviorally relevant neural codes. No information is available, however, on the coding of odors among OT neurons in behaving animals. In recordings from mice engaged in an odor discrimination task, we report that the firing rate of OT neurons robustly and flexibly encodes the valence of conditioned odors over identity, with rewarded odors evoking greater firing rates. This coding of rewarded odors occurs before behavioral decisions and represents subsequent behavioral responses. We predict that the OT is an essential region whereby odor valence is encoded in the mammalian brain to guide goal-directed behaviors. Copyright © 2015 the authors 0270-6474/15/354515-13$15.00/0.

  1. Clustering of low-valence particles: structure and kinetics.

    Science.gov (United States)

    Markova, Olga; Alberts, Jonathan; Munro, Edwin; Lenne, Pierre-François

    2014-08-01

    We compute the structure and kinetics of two systems of low-valence particles with three or six freely oriented bonds in two dimensions. The structure of clusters formed by trivalent particles is complex with loops and holes, while hexavalent particles self-organize into regular and compact structures. We identify the elementary structures which compose the clusters of trivalent particles. At initial stages of clustering, the clusters of trivalent particles grow with a power-law time dependence. Yet at longer times fusion and fission of clusters equilibrates and clusters form a heterogeneous phase with polydispersed sizes. These results emphasize the role of valence in the kinetics and stability of finite-size clusters.

  2. Masses and decay constants of bound states containing fourth family quarks from QCD sum rules

    International Nuclear Information System (INIS)

    Bashiry, V.; Azizi, K.; Sultansoy, S.

    2011-01-01

    The heavy fourth generation of quarks that have sufficiently small mixing with the three known standard model families form hadrons. In the present work, we calculate the masses and decay constants of mesons containing either both quarks from the fourth generation or one from the fourth family and the other from known third family standard model quarks in the framework of the QCD sum rules. In the calculations, we take into account two-gluon condensate diagrams as nonperturbative contributions. The obtained results reduce to the known masses and decay constants of the bb and cc quarkonia when the fourth family quark is replaced by the bottom or charm quark.

  3. Exotic muon-to-positron conversion in nuclei: partial transition sum evaluation by using shell model

    International Nuclear Information System (INIS)

    Divari, P.C.; Vergados, J.D.; Kosmas, T.S.; Skouras, L.D.

    2001-01-01

    A comprehensive study of the exotic (μ - ,e + ) conversion in 27 Al, 27 Al(μ - ,e + ) 27 Na is presented. The relevant operators are deduced assuming one-pion and two-pion modes in the framework of intermediate neutrino mixing models, paying special attention to the light neutrino case. The total rate is calculated by summing over partial transition strengths for all kinematically accessible final states derived with s-d shell model calculations employing the well-known Wildenthal realistic interaction

  4. B-decay form factors from QCD sum rules

    International Nuclear Information System (INIS)

    Offen, Nils

    2008-01-01

    In the Standard Model of particle physics there is only one source of CP-violation. Namely, a single complex phase in the unitary 3 x 3 CKM-Matrix governing flavor transitions in the weak interaction. The unitarity is usually visualized by a triangle in the complex ρ - η-plane. Therefore testing this framework comes down to measuring weak decays, relating observables to sides and angles of this so called Unitarity Triangle(UT). Particular interest in this respect is payed to decays of mesons containing a heavy b-quark, giving the opportunity to alone determine all parameters of the UT. Doing this is far from easy. Besides tedious experimental measurements the theoretical calculations are plagued by hadronic quantities which cannot be determined by perturbation theory. In this work several of these quantities so called form factors are computed using the well known method of light cone sum rules(LCSR). Two different setups have been used. One, established in this work, utilizing a correlation function with an on-shell B-Meson and one following the traditional calculation by taking the light meson on-shell. Both using light cone expansion in the respective on-shell mesons distribution amplitudes. While the first approach allows to calculate a whole bunch of phenomenologically interesting quantities by just changing Dirac-structures of the relevant currents it has the drawback that it does not have access to the well developed twist expansion of the latter. To incorporate higher Fock-state contributions the first models for three-particle distribution amplitudes of the B-Meson have been derived. α s -corrections remain out of the scope of this work. Nevertheless does a comparison with more sophisticated methods show an encouraging numerical agreement. In the second setup all known corrections especially the never verified α s -corrections to Twist three terms have been recalculated and a competitive result for the CKM-matrixelement vertical stroke V ub vertical

  5. Effects of valence and divided attention on cognitive reappraisal processes

    OpenAIRE

    Morris, John A.; Leclerc, Christina M.; Kensinger, Elizabeth A.

    2014-01-01

    Numerous studies have investigated the neural substrates supporting cognitive reappraisal, identifying the importance of cognitive control processes implemented by prefrontal cortex (PFC). This study examined how valence and attention affect the processes used for cognitive reappraisal by asking participants to passively view or to cognitively reappraise positive and negative images with full or divided attention. When participants simply viewed these images, results revealed few effects of v...

  6. Magnetic excitations in intermediate valence semiconductors with singlet ground state

    International Nuclear Information System (INIS)

    Kikoin, K.A.; Mishchenko, A.S.

    1994-01-01

    The explanation of the origin inelastic peaks in magnetic neutron scattering spectra of the mixed-valent semiconductor SmB 6 is proposed. It is shown that the excitonic theory of intermediate valence state not only gives the value of the peak frequency but also explains the unusual angular dependence of intensity of inelastic magnetic scattering and describes the dispersion of magnetic excitations in good agreement with experiment

  7. Continuum-limit scaling of overlap fermions as valence quarks

    International Nuclear Information System (INIS)

    Cichy, Krzysztof; Herdoiza, Gregorio; Jansen, Karl

    2009-10-01

    We present the results of a mixed action approach, employing dynamical twisted mass fermions in the sea sector and overlap valence fermions, with the aim of testing the continuum limit scaling behaviour of physical quantities, taking the pion decay constant as an example. To render the computations practical, we impose for this purpose a fixed finite volume with lattice size L∼1.3 fm. We also briefly review the techniques we have used to deal with overlap fermions. (orig.)

  8. Feedback Valence Affects Auditory Perceptual Learning Independently of Feedback Probability

    Science.gov (United States)

    Amitay, Sygal; Moore, David R.; Molloy, Katharine; Halliday, Lorna F.

    2015-01-01

    Previous studies have suggested that negative feedback is more effective in driving learning than positive feedback. We investigated the effect on learning of providing varying amounts of negative and positive feedback while listeners attempted to discriminate between three identical tones; an impossible task that nevertheless produces robust learning. Four feedback conditions were compared during training: 90% positive feedback or 10% negative feedback informed the participants that they were doing equally well, while 10% positive or 90% negative feedback informed them they were doing equally badly. In all conditions the feedback was random in relation to the listeners’ responses (because the task was to discriminate three identical tones), yet both the valence (negative vs. positive) and the probability of feedback (10% vs. 90%) affected learning. Feedback that informed listeners they were doing badly resulted in better post-training performance than feedback that informed them they were doing well, independent of valence. In addition, positive feedback during training resulted in better post-training performance than negative feedback, but only positive feedback indicating listeners were doing badly on the task resulted in learning. As we have previously speculated, feedback that better reflected the difficulty of the task was more effective in driving learning than feedback that suggested performance was better than it should have been given perceived task difficulty. But contrary to expectations, positive feedback was more effective than negative feedback in driving learning. Feedback thus had two separable effects on learning: feedback valence affected motivation on a subjectively difficult task, and learning occurred only when feedback probability reflected the subjective difficulty. To optimize learning, training programs need to take into consideration both feedback valence and probability. PMID:25946173

  9. Human Amygdala Tracks a Feature-Based Valence Signal Embedded within the Facial Expression of Surprise.

    Science.gov (United States)

    Kim, M Justin; Mattek, Alison M; Bennett, Randi H; Solomon, Kimberly M; Shin, Jin; Whalen, Paul J

    2017-09-27

    Human amygdala function has been traditionally associated with processing the affective valence (negative vs positive) of an emotionally charged event, especially those that signal fear or threat. However, this account of human amygdala function can be explained by alternative views, which posit that the amygdala might be tuned to either (1) general emotional arousal (activation vs deactivation) or (2) specific emotion categories (fear vs happy). Delineating the pure effects of valence independent of arousal or emotion category is a challenging task, given that these variables naturally covary under many circumstances. To circumvent this issue and test the sensitivity of the human amygdala to valence values specifically, we measured the dimension of valence within the single facial expression category of surprise. Given the inherent valence ambiguity of this category, we show that surprised expression exemplars are attributed valence and arousal values that are uniquely and naturally uncorrelated. We then present fMRI data from both sexes, showing that the amygdala tracks these consensus valence values. Finally, we provide evidence that these valence values are linked to specific visual features of the mouth region, isolating the signal by which the amygdala detects this valence information. SIGNIFICANCE STATEMENT There is an open question as to whether human amygdala function tracks the valence value of cues in the environment, as opposed to either a more general emotional arousal value or a more specific emotion category distinction. Here, we demonstrate the utility of surprised facial expressions because exemplars within this emotion category take on valence values spanning the dimension of bipolar valence (positive to negative) at a consistent level of emotional arousal. Functional neuroimaging data showed that amygdala responses tracked the valence of surprised facial expressions, unconfounded by arousal. Furthermore, a machine learning classifier identified

  10. Identifying and ranking influential spreaders in complex networks by combining a local-degree sum and the clustering coefficient

    Science.gov (United States)

    Li, Mengtian; Zhang, Ruisheng; Hu, Rongjing; Yang, Fan; Yao, Yabing; Yuan, Yongna

    2018-03-01

    Identifying influential spreaders is a crucial problem that can help authorities to control the spreading process in complex networks. Based on the classical degree centrality (DC), several improved measures have been presented. However, these measures cannot rank spreaders accurately. In this paper, we first calculate the sum of the degrees of the nearest neighbors of a given node, and based on the calculated sum, a novel centrality named clustered local-degree (CLD) is proposed, which combines the sum and the clustering coefficients of nodes to rank spreaders. By assuming that the spreading process in networks follows the susceptible-infectious-recovered (SIR) model, we perform extensive simulations on a series of real networks to compare the performances between the CLD centrality and other six measures. The results show that the CLD centrality has a competitive performance in distinguishing the spreading ability of nodes, and exposes the best performance to identify influential spreaders accurately.

  11. Optoelectronic properties of valence-state-controlled amorphous niobium oxide

    Science.gov (United States)

    Onozato, Takaki; Katase, Takayoshi; Yamamoto, Akira; Katayama, Shota; Matsushima, Koichi; Itagaki, Naho; Yoshida, Hisao; Ohta, Hiromichi

    2016-06-01

    In order to understand the optoelectronic properties of amorphous niobium oxide (a-NbO x ), we have investigated the valence states, local structures, electrical resistivity, and optical absorption of a-NbO x thin films with various oxygen contents. It was found that the valence states of Nb ion in a-NbO x films can be controlled from 5+  to 4+  by reducing oxygen pressure during film deposition at room temperature, together with changing the oxide-ion arrangement around Nb ion from Nb2O5-like to NbO2-like local structure. As a result, a four orders of magnitude reduction in the electrical resistivity of a-NbO x films was observed with decreasing oxygen content, due to the carrier generation caused by the appearance and increase of an oxygen-vacancy-related subgap state working as an electron donor. The tunable optoelectronic properties of a-NbO x films by valence-state-control with oxygen-vacancy formation will be useful for potential flexible optoelectronic device applications.

  12. Basic features of the pion valence-quark distribution function

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Lei [CSSM, School of Chemistry and Physics, University of Adelaide, Adelaide, SA 5005 (Australia); Mezrag, Cédric; Moutarde, Hervé [Centre de Saclay, IRFU/Service de Physique Nucléaire, F-91191 Gif-sur-Yvette (France); Roberts, Craig D. [Physics Division, Argonne National Laboratory, Argonne, IL 60439 (United States); Rodríguez-Quintero, Jose [Departamento de Física Aplicada, Facultad de Ciencias Experimentales, Universidad de Huelva, Huelva E-21071 (Spain); Tandy, Peter C. [Center for Nuclear Research, Department of Physics, Kent State University, Kent, OH 44242 (United States)

    2014-10-07

    The impulse-approximation expression used hitherto to define the pion's valence-quark distribution function is flawed because it omits contributions from the gluons which bind quarks into the pion. A corrected leading-order expression produces the model-independent result that quarks dressed via the rainbow–ladder truncation, or any practical analogue, carry all the pion's light-front momentum at a characteristic hadronic scale. Corrections to the leading contribution may be divided into two classes, responsible for shifting dressed-quark momentum into glue and sea-quarks. Working with available empirical information, we use an algebraic model to express the principal impact of both classes of corrections. This enables a realistic comparison with experiment that allows us to highlight the basic features of the pion's measurable valence-quark distribution, q{sup π}(x); namely, at a characteristic hadronic scale, q{sup π}(x)∼(1−x){sup 2} for x≳0.85; and the valence-quarks carry approximately two-thirds of the pion's light-front momentum.

  13. Chromium valences in ureilite olivine and implications for ureilite petrogenesis

    Science.gov (United States)

    Goodrich, C. A.; Sutton, S. R.; Wirick, S.; Jercinovic, M. J.

    2013-12-01

    Ureilites are a group of ultramafic achondrites commonly thought to be residues of partial melting on a carbon-rich asteroid. They show a large variation in FeO content (olivine Fo values ranging from ∼74 to 95) that cannot be due to igneous fractionation and suggests instead variation in oxidation state. The presence of chromite in only a few of the most ferroan (Fo 75-76) samples appears to support such a model. MicroXANES analyses were used in this study to determine the valence states of Cr (previously unknown) in olivine cores of 11 main group ureilites. The goal of this work was to use a method that is independent of Fo to determine the oxidation conditions under which ureilites formed, in order to evaluate whether the ureilite FeO-variation is correlated with oxidation state, and whether it is nebular or planetary in origin. Two of the analyzed samples, LEW 88774 (Fo 74.2) and NWA 766 (Fo 76.7) contain primary chromite; two others, LAP 03587 (Fo 74.4) and CMS 04048 (Fo 76.2) contain sub-micrometer-sized exsolutions of chromite + Ca-rich pyroxene in olivine; and one, EET 96328 (Fo 85.2) contains an unusual chromite grain of uncertain origin. No chromite has been observed in the remaining six samples (Fo 77.4-92.3). Chromium in olivine in all eleven samples was found to be dominated by the divalent species, with valences ranging from 2.10 ± 0.02 (1σ) to 2.46 ± 0.04. The non-chromite-bearing ureilites have the most reduced Cr, with a weighted mean valence of 2.12 ± 0.01, i.e., Cr2+/Cr3+ = 7.33. All low-Fo chromite-bearing ureilites have more oxidized Cr, with valences ranging from 2.22 ± 0.03 to 2.46 ± 0.04. EET 96328, whose chromite grain we interpret as a late-crystallizing phase, yielded a reduced Cr valence of 2.15 ± 0.07, similar to the non-chromite-bearing samples. Based on the measured Cr valences, magmatic (1200-1300 °C) oxygen fugacities (fO2) of the non-chromite-bearing samples were estimated to be in the range IW-1.9 to IW-2.8 (assuming

  14. Measurement of valence band structure in arbitrary dielectric films

    International Nuclear Information System (INIS)

    Uhm, Han S.; Choi, Eun H.

    2012-01-01

    A new way of measuring the band structure of various dielectric materials using the secondary electron emission from Auger neutralization of ions is introduced. The first example of this measurement scheme is the magnesium oxide (MgO) films with respect to the application of the films in the display industries. The density of state in the valence bands of MgO film and MgO film with a functional layer (FL) deposited over a dielectric surface reveals that the density peak of film with a FL is considerably less than that of film, thereby indicating a better performance of MgO film with functional layer in display devices. The second example of the measurement is the boron-zinc oxide (BZO) films with respect to the application of the films to the development of solar cells. The measurement of density of state in BZO film suggests that a high concentration of boron impurity in BZO films may enhance the transition of electrons and holes through the band gap from the valence to the conduction band in zinc oxide crystals; thereby improving the conductivity of the film. Secondary electron emission by the Auger neutralization of ions is highly instrumental for the determination of the density of states in the valence band of dielectric materials.

  15. Compton scattering from nuclei and photo-absorption sum rules

    International Nuclear Information System (INIS)

    Gorchtein, Mikhail; Hobbs, Timothy; Londergan, J. Timothy; Szczepaniak, Adam P.

    2011-01-01

    We revisit the photo-absorption sum rule for real Compton scattering from the proton and from nuclear targets. In analogy with the Thomas-Reiche-Kuhn sum rule appropriate at low energies, we propose a new 'constituent quark model' sum rule that relates the integrated strength of hadronic resonances to the scattering amplitude on constituent quarks. We study the constituent quark model sum rule for several nuclear targets. In addition, we extract the α=0 pole contribution for both proton and nuclei. Using the modern high-energy proton data, we find that the α=0 pole contribution differs significantly from the Thomson term, in contrast with the original findings by Damashek and Gilman.

  16. Unidirectional ring-laser operation using sum-frequency mixing

    DEFF Research Database (Denmark)

    Tidemand-Lichtenberg, Peter; Cheng, Haynes Pak Hay; Pedersen, Christian

    2010-01-01

    A technique enforcing unidirectional operation of ring lasers is proposed and demonstrated. The approach relies on sum-frequency mixing between a single-pass laser and one of the two counterpropagating intracavity fields of the ring laser. Sum-frequency mixing introduces a parametric loss for the...... where lossless second-order nonlinear materials are available. Numerical modeling and experimental demonstration of parametric-induced unidirectional operation of a diode-pumped solid-state 1342 nm cw ring laser are presented.......A technique enforcing unidirectional operation of ring lasers is proposed and demonstrated. The approach relies on sum-frequency mixing between a single-pass laser and one of the two counterpropagating intracavity fields of the ring laser. Sum-frequency mixing introduces a parametric loss...

  17. A simple derivation of new sum rules of Bessel functions

    International Nuclear Information System (INIS)

    Ciocci, F.; Dattoli, G.; Dipace, A.

    1985-01-01

    In this note it is exploited a recently suggested technique to get simple expressions for a class of sum rules of Bessel functions appearing in plasma physics; their relevance to the numerical evaluation of the Turkin function is also discussed

  18. Asymptotic distribution of products of sums of independent random ...

    Indian Academy of Sciences (India)

    integrable random variables (r.v.) are asymptotically log-normal. This fact ... the product of the partial sums of i.i.d. positive random variables as follows. .... Now define ..... by Henan Province Foundation and Frontier Technology Research Plan.

  19. Effectiveness evaluation of contingency sum as a risk management ...

    African Journals Online (AJOL)

    Ethiopian Journal of Environmental Studies and Management ... manage risks prone projects have adopted several methods, one of which is contingency sum. ... initial project cost, cost overrun and percentage allowed for contingency.

  20. Power sums of fibonacci and Lucas numbers | Chu | Quaestiones ...

    African Journals Online (AJOL)

    Lucas numbers are established, which include, as special cases, four for-mulae for odd power sums of Melham type on Fibonacci and Lucas numbers, obtained recently by Ozeki and Prodinger (2009). Quaestiones Mathematicae 34(2011), 75- ...