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Sample records for energies polarizabilities multipole

  1. Relativistic many-body calculation of energies, transition rates, lifetimes, and multipole polarizabilities in Cs-like La iii

    Science.gov (United States)

    Safronova, U. I.; Safronova, M. S.

    2014-05-01

    Excitation energies of the [Xe]nd (n =5-9), [Xe]ns (n =6-10), [Xe]np (n =6-9), [Xe]nf (n =4-8), and [Xe]ng (n =5-8) states in La iii, where [Xe] = 1s22s22p63s23p63d104s24p64d105s25p6, are evaluated. Electric dipole matrix elements for the allowed transitions between the low-lying [Xe]nd, [Xe]ns, [Xe]np, [Xe]nf, and [Xe]ng states in the La iii ion are calculated using the high-precision relativistic all-order method where all single, double, and partial triple excitations of the Dirac-Fock wave functions are included to all orders of perturbation theory. Recommended values are provided for a large number of electric dipole matrix elements, oscillator strengths, transition rates, and lifetimes. Scalar and tensor polarizabilities of the states listed above are evaluated. The uncertainties of the recommended values are estimated. Electric quadrupole and magnetic dipole matrix elements are calculated to determine lifetimes of the 5d5/2 and 6s metastable levels. The ground-state E1, E2, and E3 static polarizabilities are calculated. This work provides recommended values critically evaluated for their accuracy for a number of La iii atomic properties for use in planning and analysis of various experiments as well as theoretical modeling.

  2. Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

    Science.gov (United States)

    Pande, Vijay S.; Head-Gordon, Teresa; Ponder, Jay W.

    2016-01-01

    A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. The protocol uses an automated procedure, ForceBalance, to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimentally obtained data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The new AMOEBA14 water model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures ranging from 249 K to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to a variety of experimental properties as a function of temperature, including the 2nd virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient and dielectric constant. The viscosity, self-diffusion constant and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2 to 20 water molecules, the AMOEBA14 model yields results similar to the AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model. PMID:25683601

  3. Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules.

    Science.gov (United States)

    Ren, Pengyu; Wu, Chuanjie; Ponder, Jay W

    2011-10-11

    An empirical potential based on permanent atomic multipoles and atomic induced dipoles is reported for alkanes, alcohols, amines, sulfides, aldehydes, carboxylic acids, amides, aromatics and other small organic molecules. Permanent atomic multipole moments through quadrupole moments have been derived from gas phase ab initio molecular orbital calculations. The van der Waals parameters are obtained by fitting to gas phase homodimer QM energies and structures, as well as experimental densities and heats of vaporization of neat liquids. As a validation, the hydrogen bonding energies and structures of gas phase heterodimers with water are evaluated using the resulting potential. For 32 homo- and heterodimers, the association energy agrees with ab initio results to within 0.4 kcal/mol. The RMS deviation of hydrogen bond distance from QM optimized geometry is less than 0.06 Å. In addition, liquid self-diffusion and static dielectric constants computed from molecular dynamics simulation are consistent with experimental values. The force field is also used to compute the solvation free energy of 27 compounds not included in the parameterization process, with a RMS error of 0.69 kcal/mol. The results obtained in this study suggest the AMOEBA force field performs well across different environments and phases. The key algorithms involved in the electrostatic model and a protocol for developing parameters are detailed to facilitate extension to additional molecular systems.

  4. Analytical transition-matrix treatment of electric multipole polarizabilities of hydrogen-like atoms

    International Nuclear Information System (INIS)

    Kharchenko, V.F.

    2015-01-01

    The direct transition-matrix approach to the description of the electric polarization of the quantum bound system of particles is used to determine the electric multipole polarizabilities of the hydrogen-like atoms. It is shown that in the case of the bound system formed by the Coulomb interaction the corresponding inhomogeneous integral equation determining an off-shell scattering function, which consistently describes virtual multiple scattering, can be solved exactly analytically for all electric multipole polarizabilities. Our method allows to reproduce the known Dalgarno–Lewis formula for electric multipole polarizabilities of the hydrogen atom in the ground state and can also be applied to determine the polarizability of the atom in excited bound states. - Highlights: • A new description for electric polarization of hydrogen-like atoms. • Expression for multipole polarizabilities in terms of off-shell scattering functions. • Derivation of integral equation determining the off-shell scattering function. • Rigorous analytic solving the integral equations both for ground and excited states. • Study of contributions of virtual multiple scattering to electric polarizabilities

  5. Hartree-Fock limit values of multipole moments, polarizabilities, and hyperpolarizabilities for atoms and diatomic molecules

    Science.gov (United States)

    Kobus, Jacek

    2015-02-01

    Recently it has been demonstrated that the finite difference Hartree-Fock method can be used to deliver highly accurate values of electric multipole moments together with polarizabilities αz z,Az ,z z , and hyperpolarizabilities βz z z, γz z z,Bz z ,z z , for the ground states of various atomic and diatomic systems. Since these results can be regarded as de facto Hartree-Fock limit values their quality is of the utmost importance. This paper reexamines the use of the finite field method to calculate these electric properties, discusses its accuracy, and presents an updated list of the properties for the following atoms and diatomic molecules: H-, He, Li, Li+,Li2 +,Li-,Be2 + , Be, B+,C2 + , Ne, Mg2 +, Mg, Al+,Si2 + , Ar, K+,Ca2 +,Rb+,Sr2 +,Zr4 +,He2 , Be2,N2,F2,O2 , HeNe, LiH2 +, LiCl, LiBr, BH, CO, FH, NaCl, and KF. The potential energy curves and the dependence of the electric properties on the internuclear distance is also studied for He2,LiH+,Be2 , and HeNe systems.

  6. Electronic Energy Transfer in Polarizable Heterogeneous Environments

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Kongsted, Jacob

    2015-01-01

    such couplings provide important insight into the strength of interaction between photo-active pigments in protein-pigment complexes. Recently, attention has been payed to how the environment modifies or even controls the electronic couplings. To enable such theoretical predictions, a fully polarizable embedding......-order multipole moments. We use this extended model to systematically examine three different ways of obtaining EET couplings in a heterogeneous medium ranging from use of the exact transition density to a point-dipole approximation. Several interesting observations are made including that explicit use...... of transition densities in the calculation of the electronic couplings - also when including the explicit environment contribution - can be replaced by a much simpler transition point charge description without comprising the quality of the model predictions....

  7. Self energy QED: Multipole spontaneous emission

    International Nuclear Information System (INIS)

    Salamin, Y.I.

    1990-08-01

    Within the context of Barut's self-field approach, we write the exact expression of the spontaneous atomic decay rate (Phys. Rev. A37, 2284 (1988)), in the long wavelength approximation, in terms of electric- and magnetic-like multipole contributions which are related to the matrix elements of the transition charge and current distributions of the relativistic electron. A number of features of these expressions are discussed and their generalization to interacting composite systems is also pointed out. (author). 8 refs

  8. Self-energy quantum electrodynamics: Multipole radiation

    International Nuclear Information System (INIS)

    Salamin, Y.I.

    1993-01-01

    Within the context of Barut's self-field approach to quantum electrodynamics, it is shown that the exact relativistic expression for the Einstein A-coefficient of atomic spontaneous emission reduces, in the long wavelength approximation, to a form containing electric- and magnetic-like multipole contributions related to the transition charge and current distributions of the relativistic electron. A number of interesting features of the expressions involved are discussed, and their generalization to interacting composite systems is also pointed out. 10 refs

  9. Multipole expansion of the retarded interatomic dispersion energy: derivation from quantum electrodynamics

    NARCIS (Netherlands)

    Michels, M.A.J.; Suttorp, L.G.

    1972-01-01

    The multipole expansion of the retarded dispersion energy of two atoms in nondegenerate ground states is derived. The result shows that multipoles of different order may give rise to dispersion energies varying in the same way for large interatomic separations.

  10. Multipole analyses and photo-decay couplings at intermediate energies

    International Nuclear Information System (INIS)

    Workman, R.L.; Arndt, R.A.; Zhujun Li

    1992-01-01

    The authors describe the results of several multipole analyses of pion-photoproduction data to 2 GeV in the lab photon energy. Comparisons are made with previous analyses. The photo-decay couplings for the delta are examined in detail. Problems in the representation of photoproduction data are discussed, with an emphasis on the recent LEGS data. 16 refs., 4 tabs

  11. Dipole polarizability of neutron rich nuclei and the symmetry energy

    Energy Technology Data Exchange (ETDEWEB)

    Horvat, Andrea; Johansen, Jacob; Miki, Kenjiro; Schindler, Fabia; Schrock, Philipp [IKP, TU Darmstadt (Germany); Aumann, Thomas [IKP, TU Darmstadt (Germany); GSI, Darmstadt (Germany); Boretzky, Konstanze [GSI, Darmstadt (Germany); Collaboration: R3B-Collaboration

    2015-07-01

    As a part of a systematic investigation of the dipole response of stable up to very neutron rich tin isotopes, nuclear and electromagnetic excitation of {sup 124}Sn-{sup 134}Sn has been investigated at relativistic energies in inverse kinematics induced by carbon and lead targets at the LAND-R3B setup at GSI in Darmstadt. The electric dipole response and the nuclear reaction cross section, total and charge-changing, are obtained from the kinematically complete determination of momenta of all particles on an event by event basis. The dipole polarizability is extracted from the Coulomb excitation interaction channel, in order to make use of relevant correlations of this observable with nuclear matter properties such as the symmetry energy at saturation density (J) and it's slope (L). The systematics of the low-lying ''pygmy'' dipole strength, the giant dipole resonance (GDR) and the neutron skin thickness are determined with respect to increasing isospin asymmetry. This talk also discusses the correlations and sensitivities of these variables and observables obtained within the framework of nuclear energy density functional theory.

  12. The Generalized Multipole Technique for the Simulation of Low-Loss Electron Energy Loss Spectroscopy

    DEFF Research Database (Denmark)

    Kiewidt, Lars; Karamehmedovic, Mirza

    2018-01-01

    In this study, we demonstrate the use of a Generalized Multipole Technique (GMT) to simulate low-loss Electron Energy Loss Spectroscopy (EELS) spectra of isolated spheriodal nanoparticles. The GMT provides certain properties, such as semi-analytical description of the electromagnetic fields...

  13. Vacuum energies due to delta-like currents: multipole interactions

    International Nuclear Information System (INIS)

    Barone, F.A.; Borges, K.; Flores-Hidalgo, G.

    2009-01-01

    Full text. This work is devoted to a study about the quantum description of multipoles distributions by the use of external static currents concentrated along specific regions of space. For this task we consider models of bosonic quantum fields (scalar and electromagnetic fields) interacting with external currents which simulate the presence of charges, dipoles and quadrupoles distributions along D-dimensional static branes. Along the work we consider models in d+D+1 dimensions described by a quantum field coupled with an external current composed by two parts: the first one concentrated along a D-brane and the other one concentrated at a given point of space. This last part represents a point-like test-charge which is used to investigate the force field produced by the former one. Specifically, we consider models for the scalar field, with and without mass, coupled to currents describing distributions of charges, dipoles and quadrupoles currents along D-branes. These currents are given, respectively, by a Dirac's delta function, a directional derivative of a Dirac's delta function and the second derivative of a Dirac's delta function (coupled with a second rank tensor). We also extend the previous results for the electromagnetic case in order to bring them to more realistic contexts. We show that, as expected, there is an overall minus sing in comparing the results obtained for the scalar and electromagnetic fields. (author)

  14. Free energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platform.

    Science.gov (United States)

    Peng, Xiangda; Zhang, Yuebin; Chu, Huiying; Li, Guohui

    2016-03-05

    The free energy calculation library PLUMED has been incorporated into the OpenMM simulation toolkit, with the purpose to perform enhanced sampling MD simulations using the AMOEBA polarizable force field on GPU platform. Two examples, (I) the free energy profile of water pair separation (II) alanine dipeptide dihedral angle free energy surface in explicit solvent, are provided here to demonstrate the accuracy and efficiency of our implementation. The converged free energy profiles could be obtained within an affordable MD simulation time when the AMOEBA polarizable force field is employed. Moreover, the free energy surfaces estimated using the AMOEBA polarizable force field are in agreement with those calculated from experimental data and ab initio methods. Hence, the implementation in this work is reliable and would be utilized to study more complicated biological phenomena in both an accurate and efficient way. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

  15. Polarizable atomistic calculation of site energy disorder in amorphous Alq3.

    Science.gov (United States)

    Nagata, Yuki

    2010-02-01

    A polarizable molecular dynamics simulation and calculation scheme for site energy disorder is presented in amorphous tris(8-hydroxyquinolinato)aluminum (Alq(3)) by means of the charge response kernel (CRK) method. The CRK fit to the electrostatic potential and the tight-binding approximation are introduced, which enables modeling of the polarizable electrostatic interaction for a large molecule systematically from an ab initio calculation. The site energy disorder for electron and hole transfers is calculated in amorphous Alq(3) and the effect of the polarization on the site energy disorder is discussed.

  16. A calculation of internal kinetic energy and polarizability of compressed argon from the statistical atom model

    NARCIS (Netherlands)

    Seldam, C.A. ten; Groot, S.R. de

    1952-01-01

    From Jensen's and Gombás' modification of the statistical Thomas-Fermi atom model, a theory for compressed atoms is developed by changing the boundary conditions. Internal kinetic energy and polarizability of argon are calculated as functions of pressure. At 1000 atm. an internal kinetic energy of

  17. Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Kaya, Savaş, E-mail: savaskaya@cumhuriyet.edu.tr [Department of Chemistry, Faculty of Science, Cumhuriyet University, Sivas 58140 (Turkey); Kaya, Cemal, E-mail: kaya@cumhuriyet.edu.tr [Department of Chemistry, Faculty of Science, Cumhuriyet University, Sivas 58140 (Turkey); Islam, Nazmul, E-mail: nazmul.islam786@gmail.com [Theoretical and Computational Chemistry Research Laboratory, Department of Basic Science and Humanities/Chemistry Techno Global-Balurghat, Balurghat, D. Dinajpur 733103 (India)

    2016-03-15

    The maximum hardness (MHP) and minimum polarizability (MPP) principles have been analyzed using the relationship among the lattice energies of ionic compounds with their electronegativities, chemical hardnesses and electrophilicities. Lattice energy, electronegativity, chemical hardness and electrophilicity values of ionic compounds considered in the present study have been calculated using new equations derived by some of the authors in recent years. For 4 simple reactions, the changes of the hardness (Δη), polarizability (Δα) and electrophilicity index (Δω) were calculated. It is shown that the maximum hardness principle is obeyed by all chemical reactions but minimum polarizability principles and minimum electrophilicity principle are not valid for all reactions. We also proposed simple methods to compute the percentage of ionic characters and inter nuclear distances of ionic compounds. Comparative studies with experimental sets of data reveal that the proposed methods of computation of the percentage of ionic characters and inter nuclear distances of ionic compounds are valid.

  18. Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds

    International Nuclear Information System (INIS)

    Kaya, Savaş; Kaya, Cemal; Islam, Nazmul

    2016-01-01

    The maximum hardness (MHP) and minimum polarizability (MPP) principles have been analyzed using the relationship among the lattice energies of ionic compounds with their electronegativities, chemical hardnesses and electrophilicities. Lattice energy, electronegativity, chemical hardness and electrophilicity values of ionic compounds considered in the present study have been calculated using new equations derived by some of the authors in recent years. For 4 simple reactions, the changes of the hardness (Δη), polarizability (Δα) and electrophilicity index (Δω) were calculated. It is shown that the maximum hardness principle is obeyed by all chemical reactions but minimum polarizability principles and minimum electrophilicity principle are not valid for all reactions. We also proposed simple methods to compute the percentage of ionic characters and inter nuclear distances of ionic compounds. Comparative studies with experimental sets of data reveal that the proposed methods of computation of the percentage of ionic characters and inter nuclear distances of ionic compounds are valid.

  19. Energy-independent multipole analysis of single-pion photoproduction from protons

    Energy Technology Data Exchange (ETDEWEB)

    Get' man, V.A.; Sanin, V.M.; Telegin, Y.N.; Shalatskii, S.V.

    1983-08-01

    For the first time photoproduction multipole amplitudes are evaluated unambiguously on the basis of new experimental data on pion photoproduction from protons and the latest ..pi..N scattering phase shifts. The multipole amplitudes obtained are compared with the results of previous multipole analyses and dispersion-relation predictions.

  20. Energy-independent multipole analysis of single-pion photoproduction from protons

    International Nuclear Information System (INIS)

    Get'man, V.A.; Sanin, V.M.; Telegin, Y.N.; Shalatskii, S.V.

    1983-01-01

    For the first time photoproduction multipole amplitudes are evaluated unambiguously on the basis of new experimental data on pion photoproduction from protons and the latest πN scattering phase shifts. The multipole amplitudes obtained are compared with the results of previous multipole analyses and dispersion-relation predictions

  1. Exchange splitting of the interaction energy and the multipole expansion of the wave function

    Energy Technology Data Exchange (ETDEWEB)

    Gniewek, Piotr, E-mail: pgniewek@tiger.chem.uw.edu.pl; Jeziorski, Bogumił, E-mail: jeziorsk@chem.uw.edu.pl [Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw (Poland)

    2015-10-21

    The exchange splitting J of the interaction energy of the hydrogen atom with a proton is calculated using the conventional surface-integral formula J{sub surf}[Φ], the volume-integral formula of the symmetry-adapted perturbation theory J{sub SAPT}[Φ], and a variational volume-integral formula J{sub var}[Φ]. The calculations are based on the multipole expansion of the wave function Φ, which is divergent for any internuclear distance R. Nevertheless, the resulting approximations to the leading coefficient j{sub 0} in the large-R asymptotic series J(R) = 2e{sup −R−1}R(j{sub 0} + j{sub 1}R{sup −1} + j{sub 2}R{sup −2} + ⋯) converge with the rate corresponding to the convergence radii equal to 4, 2, and 1 when the J{sub var}[Φ], J{sub surf}[Φ], and J{sub SAPT}[Φ] formulas are used, respectively. Additionally, we observe that also the higher j{sub k} coefficients are predicted correctly when the multipole expansion is used in the J{sub var}[Φ] and J{sub surf}[Φ] formulas. The symmetry adapted perturbation theory formula J{sub SAPT}[Φ] predicts correctly only the first two coefficients, j{sub 0} and j{sub 1}, gives a wrong value of j{sub 2}, and diverges for higher j{sub n}. Since the variational volume-integral formula can be easily generalized to many-electron systems and evaluated with standard basis-set techniques of quantum chemistry, it provides an alternative for the determination of the exchange splitting and the exchange contribution of the interaction potential in general.

  2. Rovibrational matrix elements of the multipole moments

    Indian Academy of Sciences (India)

    Rovibrational matrix elements of the multipole moments ℓ up to rank 10 and of the linear polarizability of the H2 molecule in the condensed phase have been computed taking into account the effect of the intermolecular potential. Comparison with gas phase matrix elements shows that the effect of solid state interactions is ...

  3. Lowest-order corrections to the RPA polarizability and GW self-energy of a semiconducting wire

    NARCIS (Netherlands)

    Groot, de H.J.; Ummels, R.T.M.; Bobbert, P.A.; van Haeringen, W.

    1996-01-01

    We present the results of the addition of lowest-order vertex and self-consistency corrections to the RPA polarizability and the GW self-energy for a semiconducting wire. It is found that, when starting from a local density approximation zeroth-order Green function and systematically including these

  4. Deuteron polarizability and S-wave π+d scattering at energies below 1 keV

    International Nuclear Information System (INIS)

    Pupyshev, V.V.

    1987-01-01

    The influence of deuteron polarizability on the S-wave π + d-scattering in a low-energy limit is explored in the framework of the variable phase method. It is shown that the nonoscillating part of the S-wave cross section of π + d-scattering has a deep and sharp minimum in the energy region ∼ 0.4 keV

  5. Relativistic coupled-cluster calculations of 20Ne, 40Ar, 84Kr, and 129Xe: Correlation energies and dipole polarizabilities

    International Nuclear Information System (INIS)

    Mani, B. K.; Angom, D.; Latha, K. V. P.

    2009-01-01

    We have carried out a detailed and systematic study of the correlation energies of inert gas atoms Ne, Ar, Kr, and Xe using relativistic many-body perturbation theory and relativistic coupled-cluster theory. In the relativistic coupled-cluster calculations, we implement perturbative triples and include these in the correlation energy calculations. We then calculate the dipole polarizability of the ground states using perturbed coupled-cluster theory.

  6. Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.

    Science.gov (United States)

    Bryce, Richard A

    2011-04-01

    The ability to accurately predict the interaction of a ligand with its receptor is a key limitation in computer-aided drug design approaches such as virtual screening and de novo design. In this article, we examine current strategies for a physics-based approach to scoring of protein-ligand affinity, as well as outlining recent developments in force fields and quantum chemical techniques. We also consider advances in the development and application of simulation-based free energy methods to study protein-ligand interactions. Fuelled by recent advances in computational algorithms and hardware, there is the opportunity for increased integration of physics-based scoring approaches at earlier stages in computationally guided drug discovery. Specifically, we envisage increased use of implicit solvent models and simulation-based scoring methods as tools for computing the affinities of large virtual ligand libraries. Approaches based on end point simulations and reference potentials allow the application of more advanced potential energy functions to prediction of protein-ligand binding affinities. Comprehensive evaluation of polarizable force fields and quantum mechanical (QM)/molecular mechanical and QM methods in scoring of protein-ligand interactions is required, particularly in their ability to address challenging targets such as metalloproteins and other proteins that make highly polar interactions. Finally, we anticipate increasingly quantitative free energy perturbation and thermodynamic integration methods that are practical for optimization of hits obtained from screened ligand libraries.

  7. Atomic polarizabilities

    International Nuclear Information System (INIS)

    Safronova, M. S.; Mitroy, J.; Clark, Charles W.; Kozlov, M. G.

    2015-01-01

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed

  8. Atomic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Safronova, M. S. [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Clark, Charles W. [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, Maryland 20899-8410 (United States); Kozlov, M. G. [Petersburg Nuclear Physics Institute, Gatchina 188300 (Russian Federation)

    2015-01-22

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed.

  9. Polarizability and binding energy of a shallow donor in spherical quantum dot-quantum well (QD-QW)

    Science.gov (United States)

    Rahmani, K.; Chrafih, Y.; M’Zred, S.; Janati, S.; Zorkani, I.; Jorio, A.; Mmadi, A.

    2018-03-01

    The polarizability and the binding energy is estimated for a shallow donor confined to move in inhomogeneous quantum dots (CdS/HgS/CdS). In this work, the Hass variational method within the effective mass approximation in used in the case of an infinitely deep well. The polarizability and the binding energy depend on the inner and the outer radius of the QDQW, also it depends strongly on the donor position. It’s found that the stark effect is more important when the impurity is located at the center of the (QDQW) and becomes less important when the donor moves toward the extremities of the spherical layer. When the electric field increases, the binding energy and the polarizability decreases. Its effects is more pronounced when the impurity is placed on the center of the spherical layer and decrease when the donor move toward extremities of this spherical layer. We have demonstrated the existence of a critical value {≤ft( {{{{R_1}} \\over {{R_2}}}} \\right)cri} which can be used to distinguish the tree dimension confinement from the spherical surface confinement and it’s may be important for the nanofabrication techniques.

  10. Magnetic polarizability of pion

    Energy Technology Data Exchange (ETDEWEB)

    Luschevskaya, E.V., E-mail: luschevskaya@itep.ru [Institute for Theoretical and Experimental Physics, Bolshaia Cheremushkinskaia 25, 117218 Moscow (Russian Federation); School of Biomedicine, Far Eastern Federal University, 690950 Vladivostok (Russian Federation); Solovjeva, O.E., E-mail: olga.solovjeva@itep.ru [Institute for Theoretical and Experimental Physics, Bolshaia Cheremushkinskaia 25, 117218 Moscow (Russian Federation); Teryaev, O.V., E-mail: teryaev@theor.jinr.ru [Joint Institute for Nuclear Research, Dubna, 141980 (Russian Federation); National Research Nuclear University “MEPhI” (Moscow Engineering Physics Institute), Kashirskoe highway, 31, 115409 Moscow (Russian Federation)

    2016-10-10

    We explore the energy dependence of π mesons off the background Abelian magnetic field on the base of quenched SU(3) lattice gauge theory and calculate the magnetic dipole polarizability of charged and neutral pions for various lattice volumes and lattice spacings. The contribution of the magnetic hyperpolarizability to the neutral pion energy has been also found.

  11. Rovibrational matrix elements of the multipole moments and of the ...

    Indian Academy of Sciences (India)

    The rovibrational matrix elements of the multipole moments and polarizability of molecules find applications in the study of infrared spectra, intermolecular potential and collision-induced absorption phenomena, especially in homonuclear molecules. Because of its simplicity and fundamental importance, the hydrogen ...

  12. Consistent force field modeling of matrix isolated molecules. V. Minimum energy path potential to the conformer conversion of 1,2-difluoroethane: Ar 364, ab initio calculation of electric multipole moments and electric polarization contribution to the conversion barrier

    Science.gov (United States)

    Gunde, R.; Ha, T.-K.; Günthard, H. H.

    1990-08-01

    In this paper results of consistent force field modeling (CFF) of the potential function to conversion of the gauche (g) to the trans (t) conformer of 1,2-difluoroethane (DFE) isolated in an argon matrix will be reported. Starting point are locally stable configurations gDFE:Ar 364 (defect GH1) and tDFE:Ar 364 (TH1) obtained in previous work from CFF modeling of a cube shaped Ar 364 fragment containing one DFE molecule in its center. Using the dihedral angle of DFE as an independent parameter the minimum energy path of the conversion process gDFE:Ar 364→tDFE:Ar 364 will be determined by CFF energy minimization. Determination of the minimum energy path is found to require large numbers of energy minimization steps and to lead to a rather complicated motion of the molecule with respect to the crystal fragment. Surprisingly the molecule-matrix interactions lead to a reduction of the g-t barrier by ≈500 cal/mol and to a stabilization of the trans species by ≈500 cal/mol. This finding is a consequence of a delicate interplay of matrix-molecule and matrix-matrix interactions. Calculation of the electric polarization energy (induced dipole-first-order polarization approximation) is based on extended ab initio calculations of dipole and quadrupole moments and a bond polarizability estimate of the first-order polarizability of DFE as a function of the internal rotation angle, on Fourier expansion of multipole components and use of symmetry for reduction of the order of the linear system defining the (self-consistent) induced dipole moments of all Ar atoms. Electric polarization is found to alter the potential function of the conversion process in a profound way: the g-t barrier and the t-g energy difference are increased to ≈3000 cal/mol and to ≈1500 cal/mol respectively (≈2500 and ≈530 cal/mol respectively for free DFE). Further applications of the technique developed in this work to related problems of matrix isolated molecules, e.g., vibrational matrix

  13. Computational Study of Geometry, Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of 2-Methylimidazole

    Directory of Open Access Journals (Sweden)

    Mohammad Firoz Khan

    2016-12-01

    Full Text Available Ab initio calculations were carried out to study the geometry, solvation free energy, dipole moment, molecular electrostatic potential (MESP, Mulliken and Natural charge distribution, polarizability, hyperpolarizability, Natural Bond Orbital (NBO energetic and different molecular properties like global reactivity descriptors (chemical hardness, softness, chemical potential, electronegativity, electrophilicity index of 2-methylimidazole. B3LYP/6-31G(d,p level of theory was used to optimize the structure both in the gas phase and in solution. The solvation free energy, dipole moment and molecular properties were calculated by applying the Solvation Model on Density (SMD in four solvent systems, namely water, dimethylsulfoxide (DMSO, n-octanol and chloroform. The computed bond distances, bond angles and dihedral angles of 2-methylimidazole agreed reasonably well with the experimental data except for C(2-N(1, C(4-C(5 and N(1-H(7 bond lengths and N(1-C(5-C(4 bond angle. The solvation free energy, dipole moment, polarizability, first order hyperpolarizability, chemical potential, electronegativity and electrophilicity index of 2-methylimidazole increased on going from non-polar to polar solvents. Chemical hardness also increased with increasing polarity of the solvent and the opposite relation was found in the case of softness. These results provide better understanding of the stability and reactivity of 2-methylimidazole in different solvent systems.

  14. Polarizable protein packing

    KAUST Repository

    Ng, Albert H.

    2011-01-24

    To incorporate protein polarization effects within a protein combinatorial optimization framework, we decompose the polarizable force field AMOEBA into low order terms. Including terms up to the third-order provides a fair approximation to the full energy while maintaining tractability. We represent the polarizable packing problem for protein G as a hypergraph and solve for optimal rotamers with the FASTER combinatorial optimization algorithm. These approximate energy models can be improved to high accuracy [root mean square deviation (rmsd) < 1 kJ mol -1] via ridge regression. The resulting trained approximations are used to efficiently identify new, low-energy solutions. The approach is general and should allow combinatorial optimization of other many-body problems. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011 Copyright © 2011 Wiley Periodicals, Inc.

  15. Electric Multipole Moments and (HyperPolarizability of X–C≡C–X, X = F, Cl, Br and I

    Directory of Open Access Journals (Sweden)

    Demetrios Xenides

    2003-04-01

    Full Text Available Abstract: We have calculated self-consistent field (SCF and second-order Møller-Plesset perturbation theory (MP2 for the dihaloethynes X–C≡C–X, X = F, Cl, Br and I. All calculations have been performed with carefully optimized, flexible basis sets of gaussiantype functions. Our best values for the quadrupole moment (Θ/ea02 are -0.6524 (FCCF, 3.6612 (ClCCCl, 5.8143 (BrCCBr and 8.3774 (ICCI. The dipole polarizability is strongly anisotropic. For the mean (α /e2a02Eh-1 and the anisotropy (Δα/e2a02Eh-1 we obtain 23.58 and 15.09 (FCCF, 51.75 and 48.30 (ClCCCl, 66.53 and 60.04 (BrCCBr, 93.79 and 78.91 (ICCI. The mean dipole hyperpolarizability (γ /e4a04Eh-3 increases rapidly as 2932 (FCCF, 9924 (ClCCCl, 17409 (BrCCBr and 35193 (ICCI. The transversal component of the hyperpolarizability is larger than the longitudinal one for FCCF, γxxxx > γzzzz but this is reversed for the other molecules in the series. Difluoroethyne is less (hyperpolarizable than ethyne.

  16. Workshop on hadron structure from photo-reactions at intermediate energies: Proceedings

    International Nuclear Information System (INIS)

    Nathan, A.M.; Sandorfi, A.M.

    1992-01-01

    This report contains papers on the following topics: The proton compton effect: Recent measurements of the electric and magnetic polorizabilities of the proton; experiments on the electric polarizability of the neutron; chiral symmetry and nucleon polarizabilities; chiral model predictions for electromagnetic polarizabilities of the nucleon, a consumer report; the polarizabilities of bound nucleons; nucleon polarizability in free space and in nuclear matter; mechanisms of photon scattering on nucleons at intermediate energies; pion polarizabilities in chiral perturbation theory; pion polarizabilities and the shielding of σ(700)-meson exchange in γγ→ππ processes; pion and kaon polarizabilities in the quark confinement model; radiative pion photoproduction and pion polarizabilities; pion and sigma polarizabilities and radiative transitions; the quadrupole amplitude in the γΝ-Δ transition; pion photoproduction and the γΝ-Δ amplitudes; effective- lagrangians, Watson's theorem, and the E2/M1 mixing ratio in the excitation of the delta resonance; new measurements of the p(rvec γ, π o ) reaction; multipole analyses and photo-decay couplings at intermediate energies; compton scattering off the proton; connections between compton scattering and pion photoproduction in the delta region; single-pion electroproduction and the transverse one-half and scalar helicity transition form factors; relativistic effects, QCD mixing angles, and Ν → Νγ and Δ → γΝ transition form factors; electroproduction studies of the Ν → Δ transition at bates and CEBAF

  17. Workshop on hadron structure from photo-reactions at intermediate energies: Proceedings

    Energy Technology Data Exchange (ETDEWEB)

    Nathan, A.M.; Sandorfi, A.M. [eds.

    1992-10-01

    This report contains papers on the following topics: The proton compton effect: Recent measurements of the electric and magnetic polorizabilities of the proton; experiments on the electric polarizability of the neutron; chiral symmetry and nucleon polarizabilities; chiral model predictions for electromagnetic polarizabilities of the nucleon, a consumer report; the polarizabilities of bound nucleons; nucleon polarizability in free space and in nuclear matter; mechanisms of photon scattering on nucleons at intermediate energies; pion polarizabilities in chiral perturbation theory; pion polarizabilities and the shielding of {sigma}(700)-meson exchange in {gamma}{gamma}{yields}{pi}{pi} processes; pion and kaon polarizabilities in the quark confinement model; radiative pion photoproduction and pion polarizabilities; pion and sigma polarizabilities and radiative transitions; the quadrupole amplitude in the {gamma}{Nu}-{Delta} transition; pion photoproduction and the {gamma}{Nu}-{Delta} amplitudes; effective- lagrangians, Watson`s theorem, and the E2/M1 mixing ratio in the excitation of the delta resonance; new measurements of the p({rvec {gamma}}, {pi}{sup o}) reaction; multipole analyses and photo-decay couplings at intermediate energies; compton scattering off the proton; connections between compton scattering and pion photoproduction in the delta region; single-pion electroproduction and the transverse one-half and scalar helicity transition form factors; relativistic effects, QCD mixing angles, and {Nu} {yields} {Nu}{gamma} and {Delta} {yields} {gamma}{Nu} transition form factors; electroproduction studies of the {Nu} {yields} {Delta} transition at bates and CEBAF.

  18. On the combination of a low energy hydrogen atom beam with a cold multipole ion trap

    Energy Technology Data Exchange (ETDEWEB)

    Borodi, Gheorghe

    2008-12-09

    The first part of the activities of this thesis was to develop a sophisticated ion storage apparatus dedicated to study chemical processes with atomic hydrogen. The integration of a differentially pumped radical beam source into an existing temperature variable 22- pole trapping machine has required major modifications. Since astrophysical questions have been in the center of our interest, the introduction first gives a short overview of astrophysics and -chemistry. The basics of ion trapping in temperature variable rf traps is well-documented in the literature; therefore, the description of the basic instrument (Chapter 2) is kept rather short. Much effort has been put into the development of an intense and stable source for hydrogen atoms the kinetic energy of which can be changed. Chapter 3 describes this module in detail with emphasis on the integration of magnetic hexapoles for guiding the atoms and special treatments of the surfaces for reducing H-H recombination. Due to the unique sensitivity of the rf ion trapping technique, this instrument allows one to study a variety of reactions of astrochemical and fundamental interest. The results of this work are summarized in Chapter 4. Reactions of CO{sub 2}{sup +} with hydrogen atoms and molecules have been established as calibration standard for in situ determination of H and H{sub 2} densities over the full temperature range of the apparatus (10 K-300 K). For the first time, reactions of H- and D-atoms with the ionic hydrocarbons CH{sup +}, CH{sub 2}{sup +}, and CH{sub 4}{sup +} have been studied at temperatures of interstellar space. A very interesting, not yet fully understood collision system is the interaction of protonated methane with H. The outlook presents some ideas, how to improve the new instrument and a few reaction systems are mentioned which may be studied next. (orig.)

  19. On the combination of a low energy hydrogen atom beam with a cold multipole ion trap

    International Nuclear Information System (INIS)

    Borodi, Gheorghe

    2008-01-01

    The first part of the activities of this thesis was to develop a sophisticated ion storage apparatus dedicated to study chemical processes with atomic hydrogen. The integration of a differentially pumped radical beam source into an existing temperature variable 22- pole trapping machine has required major modifications. Since astrophysical questions have been in the center of our interest, the introduction first gives a short overview of astrophysics and -chemistry. The basics of ion trapping in temperature variable rf traps is well-documented in the literature; therefore, the description of the basic instrument (Chapter 2) is kept rather short. Much effort has been put into the development of an intense and stable source for hydrogen atoms the kinetic energy of which can be changed. Chapter 3 describes this module in detail with emphasis on the integration of magnetic hexapoles for guiding the atoms and special treatments of the surfaces for reducing H-H recombination. Due to the unique sensitivity of the rf ion trapping technique, this instrument allows one to study a variety of reactions of astrochemical and fundamental interest. The results of this work are summarized in Chapter 4. Reactions of CO 2 + with hydrogen atoms and molecules have been established as calibration standard for in situ determination of H and H 2 densities over the full temperature range of the apparatus (10 K-300 K). For the first time, reactions of H- and D-atoms with the ionic hydrocarbons CH + , CH 2 + , and CH 4 + have been studied at temperatures of interstellar space. A very interesting, not yet fully understood collision system is the interaction of protonated methane with H. The outlook presents some ideas, how to improve the new instrument and a few reaction systems are mentioned which may be studied next. (orig.)

  20. Simultaneous effects of hydrostatic pressure and electric field on impurity binding energy and polarizability in coupled InAs/GaAs quantum wires

    International Nuclear Information System (INIS)

    Tangarife, E.; Duque, C.A.

    2011-01-01

    This work is concerned with the theoretical study of the combined effects of applied electric field and hydrostatic pressure on the binding energy and impurity polarizability of a donor impurity in laterally coupled double InAs/GaAs quantum-well wires. Calculations have been made in the effective mass and parabolic band approximations and using a variational method. The results are reported for different configurations of wire and barriers widths, impurity position, and electric field and hydrostatic pressure strengths. Our results show that for symmetrical structures the binding energy is an even function of the impurity position along the growth direction of the structure. Also, we found that for hydrostatic pressure strength up to 38 kbar, the binding energy increases linearly with hydrostatic pressure, while for larger values of hydrostatic pressure the binding energy has a non-linear behavior. Finally, we found that the hydrostatic pressure can increase the coupling between the two parallel quantum-well wires. -- Research highlights: → Binding energy for donor impurity in coupled wires strongly depends on the confinement potential. → Polarizability for donor impurity in coupled wires strongly depends on the confinement potential. → Binding energy strongly depends on the direction of the applied electric field. → Polarizability strongly depends on the direction of the applied electric field. → The coupling between the two parallel wires increases with the hydrostatic pressure.

  1. Relativistic coupled-cluster-theory analysis of energies, hyperfine-structure constants, and dipole polarizabilities of Cd+

    Science.gov (United States)

    Li, Cheng-Bin; Yu, Yan-Mei; Sahoo, B. K.

    2018-02-01

    Roles of electron correlation effects in the determination of attachment energies, magnetic-dipole hyperfine-structure constants, and electric-dipole (E 1 ) matrix elements of the low-lying states in the singly charged cadmium ion (Cd+) have been analyzed. We employ the singles and doubles approximated relativistic coupled-cluster (RCC) method to calculate these properties. Intermediate results from the Dirac-Hartree-Fock approximation,the second-order many-body perturbation theory, and considering only the linear terms of the RCC method are given to demonstrate propagation of electron correlation effects in this ion. Contributions from important RCC terms are also given to highlight the importance of various correlation effects in the evaluation of these properties. At the end, we also determine E 1 polarizabilities (αE 1) of the ground and 5 p 2P1 /2 ;3 /2 states of Cd+ in the ab initio approach. We estimate them again by replacing some of the E 1 matrix elements and energies from the measurements to reduce their uncertainties so that they can be used in the high-precision experiments of this ion.

  2. The polarizability of diatomic helium. Ph.D. Thesis

    Science.gov (United States)

    Fortune, P. J.

    1974-01-01

    The calculation of the electric dipole polarizability tensor of the He 2 dimer is described, and the results are used in the computation of several dielectric and optical properties of helium gas, at both high (322 K) and low (4 K) temperatures. The properties considered are the second dielectric virial coefficient, the second Kerr virial coefficient, and the depolarization ratio of the integrated intensities for the Raman scattering experiments. The thesis consists of five parts: the polarizability and various properties are defined; the calculation of the polarizability in the long-range region in terms of a quantum mechanical multipole expansion is described; the calculation of the He2 polarizability in the overlap region via coupled Hartree-Fock perturbation theory is described; the calculation of the quantum pair distribution function for both the He-3 and He-4 isotopes at 4 K is discussed; and the calculated values of the properties of helium gas are given.

  3. Correlation and relativistic effects for the 4f-nl and 5p-nl multipole transitions in Er-like tungsten

    International Nuclear Information System (INIS)

    Safronova, U. I.; Safronova, A. S.

    2011-01-01

    Wavelengths, transition rates, and line strengths are calculated for the multipole (E1, M1, E2, M2, E3, and M3) transitions between the excited [Cd]4f 13 5p 6 nl, [Cd]4f 14 5p 5 nl configurations and the ground [Cd]4f 14 5p 6 state in Er-like W 6+ ion ([Cd]=[Kr]4d 10 5s 2 ). In particular, the relativistic many-body perturbation theory (RMBPT), including the Breit interaction, is used to evaluate energies and transition rates for multipole transitions in this hole-particle system. This method is based on the relativistic many-body perturbation theory that agrees with multiconfiguration Dirac-Fock (MCDF) calculations in lowest order, and includes all second-order correlation corrections and corrections from negative-energy states. The calculations start from a [Cd]4f 14 5p 6 Dirac-Fock (DF) potential. First-order perturbation theory is used to obtain intermediate-coupling coefficients, and second-order RMBPT is used to determine the multipole matrix elements needed for calculations of other atomic properties such as line strengths and transition rates. In addition, core multipole polarizability is evaluated in random-phase and DF approximations. The comparison with available data is demonstrated.

  4. An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

    Science.gov (United States)

    Huang, Jing; Mei, Ye; König, Gerhard; Simmonett, Andrew C; Pickard, Frank C; Wu, Qin; Wang, Lee-Ping; MacKerell, Alexander D; Brooks, Bernard R; Shao, Yihan

    2017-02-14

    In this work, we report two polarizable molecular mechanics (polMM) force field models for estimating the polarization energy in hybrid quantum mechanical molecular mechanical (QM/MM) calculations. These two models, named the potential of atomic charges (PAC) and potential of atomic dipoles (PAD), are formulated from the ab initio quantum mechanical (QM) response kernels for the prediction of the QM density response to an external molecular mechanical (MM) environment (as described by external point charges). The PAC model is similar to fluctuating charge (FQ) models because the energy depends on external electrostatic potential values at QM atomic sites; the PAD energy depends on external electrostatic field values at QM atomic sites, resembling induced dipole (ID) models. To demonstrate their uses, we apply the PAC and PAD models to 12 small molecules, which are solvated by TIP3P water. The PAC model reproduces the QM/MM polarization energy with a R 2 value of 0.71 for aniline (in 10,000 TIP3P water configurations) and 0.87 or higher for other 11 solute molecules, while the PAD model has a much better performance with R 2 values of 0.98 or higher. The PAC model reproduces reference QM/MM hydration free energies for 12 solute molecules with a RMSD of 0.59 kcal/mol. The PAD model is even more accurate, with a much smaller RMSD of 0.12 kcal/mol, with respect to the reference. This suggests that polarization effects, including both local charge distortion and intramolecular charge transfer, can be well captured by induced dipole type models with proper parametrization.

  5. Airfoil-based electromagnetic energy harvester containing parallel array motion between moving coil and multi-pole magnets towards enhanced power density.

    Science.gov (United States)

    Leung, Chung Ming; Wang, Ya; Chen, Wusi

    2016-11-01

    In this letter, the airfoil-based electromagnetic energy harvester containing parallel array motion between moving coil and trajectory matching multi-pole magnets was investigated. The magnets were aligned in an alternatively magnetized formation of 6 magnets to explore enhanced power density. In particular, the magnet array was positioned in parallel to the trajectory of the tip coil within its tip deflection span. The finite element simulations of the magnetic flux density and induced voltages at an open circuit condition were studied to find the maximum number of alternatively magnetized magnets that was required for the proposed energy harvester. Experimental results showed that the energy harvester with a pair of 6 alternatively magnetized linear magnet arrays was able to generate an induced voltage (V o ) of 20 V, with an open circuit condition, and 475 mW, under a 30 Ω optimal resistance load operating with the wind speed (U) at 7 m/s and a natural bending frequency of 3.54 Hz. Compared to the traditional electromagnetic energy harvester with a single magnet moving through a coil, the proposed energy harvester, containing multi-pole magnets and parallel array motion, enables the moving coil to accumulate a stronger magnetic flux in each period of the swinging motion. In addition to the comparison made with the airfoil-based piezoelectric energy harvester of the same size, our proposed electromagnetic energy harvester generates 11 times more power output, which is more suitable for high-power-density energy harvesting applications at regions with low environmental frequency.

  6. On the multipole moments of charge distributions

    International Nuclear Information System (INIS)

    Khare, P.L.

    1977-01-01

    There are two different standard methods for showing the equivalence of a charge distribution in a small volume tau surrounding a point O, to the superposition of a monopole, a dipole, a quadrupole and poles of higher moments at the point O: (a) to show that the electrostatic potential due to the charge distribution at an outside point is the same as due to these superposed multipoles (including a monopole). (b) to show that the energy of interaction of an external field with the charge distribution is the same as with the superposed equivalent monopole and multipoles. Neither of these methods gives a physical picture of the equivalence of a charge distribution to the superposition of different multipoles. An attempt is made to interpret in physical terms the emergence of the multipoles of different order, that are equivalent to a charge distribution and to show that the magnitudes of the moments of these multipoles are in agreement with the results of both the approaches (a) and (b). This physical interpretation also helps to understand, in a simple manner, some of the wellknown properties of the multipole moments of atoms and nuclei. (K.B.)

  7. Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)–Tuned Range-Separated Density Functional Approach

    KAUST Repository

    Sun, Haitao

    2016-05-16

    We propose a new methodology for the first-principles description of the electronic properties relevant for charge transport in organic molecular crystals. This methodology, which is based on the combination of a non-empirical, optimally tuned range-separated hybrid functional with the polarizable continuum model, is applied to a series of eight representative molecular semiconductor crystals. We show that it provides ionization energies, electron affinities, and transport gaps in very good agreement with experimental values as well as with the results of many-body perturbation theory within the GW approximation at a fraction of the computational costs. Hence, this approach represents an easily applicable and computationally efficient tool to estimate the gas-to-crystal-phase shifts of the frontier-orbital quasiparticle energies in organic electronic materials.

  8. Ab initio potential energy surface, electric-dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of {sup 14}NH{sub 3}{sup +}

    Energy Technology Data Exchange (ETDEWEB)

    Yurchenko, Sergei N. [Technische Universitaet Dresden, Institut fuer Physikalische Chemie und Elektrochemie, D-01062 Dresden (Germany); Thiel, Walter [Max-Planck-Institut fuer Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Muelheim an der Ruhr (Germany); Carvajal, Miguel [Departamento de Fisica Aplicada, Facultad de Ciencias Experimentales, Avenida de las Fuerzas Armadas s/n, Universidad de Huelva, E-21071 Huelva (Spain); Jensen, Per [Theoretische Chemie, Bergische Universitaet, D-42097 Wuppertal (Germany)], E-mail: jensen@uni-wuppertal.de

    2008-05-04

    We report the calculation of a six-dimensional CCSD(T)/aug-cc-pVQZ potential energy surface for the electronic ground state of NH{sub 3}{sup +} together with the corresponding CCSD(T)/aug-cc-pVTZ dipole moment and polarizability surface of {sup 14}NH{sub 3}{sup +}. These electronic properties have been computed on a large grid of molecular geometries. A number of newly calculated band centers are presented along with the associated electric-dipole transition moments. We further report the first calculation of vibrational matrix elements of the polarizability tensor components for {sup 14}NH{sub 3}{sup +}; these matrix elements determine the intensities of Raman transitions. In addition, the rovibrational absorption spectra of the {nu}{sub 2}, {nu}{sub 3}, {nu}{sub 4}, 2{nu}{sub 2}-{nu}{sub 2}, and {nu}{sub 2}+{nu}{sub 3}-{nu}{sub 2} bands have been simulated.

  9. Energy density of a dissipative polarizable solid by a Lagrangean formalism

    International Nuclear Information System (INIS)

    Englman, R.; Yahalom, A.

    2003-01-01

    A Lagrangean for the dynamics of an electromagnetic field in a dispersive and dissipative material is constructed (adapting some ideas by Bekenstein and Hannay) and an expression for the energy density that is positive is obtained from it. The expression contains extra (sink) degrees of freedom that represent dissipating modes. In simplified cases the sink modes can be eliminated to yield an energy density expression in terms of the electromagnetic fields, the polarization and the magnetization only, but which contains parameters associated with the sink modes. The method of adding extra modes can be used to set up a Lagrangean formalism for dissipative systems in general, such that will reinstate time-translation invariance and will yield a unique energy density

  10. Electromagnetic polarizabilities of hadrons

    International Nuclear Information System (INIS)

    Friar, J.L.

    1988-01-01

    Electromagnetic polarizabilities of hadrons are reviewed, after a discussion of classical analogues. Differences between relativistic and non-relativistic approaches can lead to conflicts with conventional nuclear physics sum rules and calculational techniques. The nucleon polarizabilities are discussed in the context of the non-relativistic valence quark model, which provides a good qualitative description. The recently measured pion polarizabilities are discussed in the context of chiral symmetry and quark-loop models. 58 refs., 5 figs

  11. Static dipole polarizabilities of Scn (n ≤ 15) clusters

    International Nuclear Information System (INIS)

    Xi-Bo, Li; Jiang-Shan, Luo; Wei-Dong, Wu; Yong-Jian, Tang; Hong-Yan, Wang; Yun-Dong, Guo

    2009-01-01

    The static dipole polarizabilities of scandium clusters with up to 15 atoms are determined by using the numerically finite field method in the framework of density functional theory. The electronic effects on the polarizabilities are investigated for the scandium clusters. We examine a large highest occupied molecular orbital — the lowest occupied molecular orbital (HOMO–LUMO) gap of a scandium cluster usually corresponds to a large dipole moment. The static polarizability per atom decreases slowly and exhibits local minimum with increasing cluster size. The polarizability anisotropy and the ratio of mean static polarizability to the HOMO–LUMO gap can also reflect the cluster stability. The polarizability of the scandium cluster is partially related to the HOMO–LUMO gap and is also dependent on geometrical characteristics. A strong correlation between the polarizability and ionization energy is observed. (atomic and molecular physics)

  12. The structure of molten CuCl: Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model

    International Nuclear Information System (INIS)

    Alcaraz, Olga; Trullàs, Joaquim; Tahara, Shuta; Kawakita, Yukinobu; Takeda, Shin’ichi

    2016-01-01

    The results of the structural properties of molten copper chloride are reported from high-energy X-ray diffraction measurements, reverse Monte Carlo modeling method, and molecular dynamics simulations using a polarizable ion model. The simulated X-ray structure factor reproduces all trends observed experimentally, in particular the shoulder at around 1 Å −1 related to intermediate range ordering, as well as the partial copper-copper correlations from the reverse Monte Carlo modeling, which cannot be reproduced by using a simple rigid ion model. It is shown that the shoulder comes from intermediate range copper-copper correlations caused by the polarized chlorides.

  13. The structure of molten CuCl: Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model

    Energy Technology Data Exchange (ETDEWEB)

    Alcaraz, Olga; Trullàs, Joaquim, E-mail: quim.trullas@upc.edu [Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord UPC B4-B5, 08034 Barcelona (Spain); Tahara, Shuta [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, Okinawa 903-0213 (Japan); Kawakita, Yukinobu [J-PARC Center, Japan Atomic Energy Agency (JAEA), Ibaraki 319-1195 (Japan); Takeda, Shin’ichi [Department of Physics, Faculty of Sciences, Kyushu University, Fukuoka 819-0395 (Japan)

    2016-09-07

    The results of the structural properties of molten copper chloride are reported from high-energy X-ray diffraction measurements, reverse Monte Carlo modeling method, and molecular dynamics simulations using a polarizable ion model. The simulated X-ray structure factor reproduces all trends observed experimentally, in particular the shoulder at around 1 Å{sup −1} related to intermediate range ordering, as well as the partial copper-copper correlations from the reverse Monte Carlo modeling, which cannot be reproduced by using a simple rigid ion model. It is shown that the shoulder comes from intermediate range copper-copper correlations caused by the polarized chlorides.

  14. Combined effects of hydrostatic pressure and electric field on the donor binding energy and polarizability in laterally coupled double InAs/GaAs quantum-well wires

    International Nuclear Information System (INIS)

    Tangarife, E.; Duque, C.A.

    2010-01-01

    This work is concerned with the theoretical study of the combined effects of applied electric field and hydrostatic pressure on the binding energy and impurity polarizability of a donor impurity in laterally coupled double InAs/GaAs quantum-well wires. calculations have been made in the effective mass and parabolic band approximations and using a variational method. The results are reported for different configurations of wire and barriers widths, impurity position, and electric field and hydrostatic pressure strengths. Our results show that for symmetrical structures the binding energy is an even function of the impurity position along the growth direction of the structure. Also, we found that for hydrostatic pressure strength up to 38 kbar, the binding energy increases linearly with hydrostatic pressure, while for larger values of hydrostatic pressure the binding energy has a nonlinear behavior. Finally, we found that the hydrostatic pressure can increase the coupling between the two parallel quantum well wires.

  15. Electric dipole polarizability from first principles calculations

    International Nuclear Information System (INIS)

    Miorelli, M.; University of British Columbia, Vancouver, BC; Bacca, S.; University of Manitoba; Barnea, N.

    2016-01-01

    The electric dipole polarizability quantifies the low-energy behavior of the dipole strength and is related to critical observables such as the radii of the proton and neutron distributions. Its computation is challenging because most of the dipole strength lies in the scattering continuum. In our paper we combine integral transforms with the coupled-cluster method and compute the dipole polarizability using bound-state techniques. Furthermore, employing different interactions from chiral effective field theory, we confirm the strong correlation between the dipole polarizability and the charge radius, and study its dependence on three-nucleon forces. Finally, we find good agreement with data for the 4 He, 40 Ca, and 16 O nuclei, and predict the dipole polarizability for the rare nucleus 22 O.

  16. AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.

    Science.gov (United States)

    Wu, Xiaojing; Clavaguera, Carine; Lagardère, Louis; Piquemal, Jean-Philip; de la Lande, Aurélien

    2018-04-16

    We report the first parameters of the heme redox cofactors for the polarizable AMOEBA force field in both the ferric and ferrous forms. We consider two types of complexes, one with two histidine side chains as axial ligands and one with a histidine and a methionine side chain as ligands. We have derived permanent multipoles from second-order Møller-Plesset perturbation theory (MP2). The sets of parameters have been validated in a first step by comparison of AMOEBA interaction energies of heme and a collection of biologically relevant molecules with MP2 and Density Functional Theory (DFT) calculations. In a second validation step, we consider interaction energies with large aggregates comprising around 80 H 2 O molecules. These calculations are repeated for 30 structures extracted from semiempirical PM7 DM simulations. Very encouraging agreement is found between DFT and the AMOEBA force field, which results from an accurate treatment of electrostatic interactions. We finally report long (10 ns) MD simulations of cytochromes in two redox states with AMOEBA testing both the 2003 and 2014 AMOEBA water models. These simulations have been carried out with the TINKER-HP (High Performance) program. In conclusion, owing to their ubiquity in biology, we think the present work opens a wide array of applications of the polarizable AMOEBA force field on hemeproteins.

  17. Polarizable protein packing

    KAUST Repository

    Ng, Albert H.; Snow, Christopher D.

    2011-01-01

    To incorporate protein polarization effects within a protein combinatorial optimization framework, we decompose the polarizable force field AMOEBA into low order terms. Including terms up to the third-order provides a fair approximation to the full

  18. Hadron polarizability data analysis: GoAT

    Energy Technology Data Exchange (ETDEWEB)

    Stegen, H., E-mail: hkstegen@mta.ca; Hornidge, D. [Mount Allison University, Sackville (Canada); Collicott, C. [Dalhousie University, Halifax (Canada); Martel, P. [Mount Allison University, Sackville (Canada); Johannes Gutenberg University, Mainz (Germany); Ott, P. [Johannes Gutenberg University, Mainz (Germany)

    2015-12-31

    The A2 Collaboration at the Institute for Nuclear Physics in Mainz, Germany, is working towards determining the polarizabilities of hadrons from nonperturbative quantum chromodynamics through Compton scattering experiments at low energies. The asymmetry observables are directly related to the scalar and spin polarizabilities of the hadrons. Online analysis software, which will give real-time feedback on asymmetries, efficiencies, energies, and angle distributions, has been developed. The new software is a big improvement over the existing online code and will greatly develop the quality of the acquired data.

  19. Hadron polarizability data analysis: GoAT

    Science.gov (United States)

    Stegen, H.; Collicott, C.; Hornidge, D.; Martel, P.; Ott, P.

    2015-12-01

    The A2 Collaboration at the Institute for Nuclear Physics in Mainz, Germany, is working towards determining the polarizabilities of hadrons from nonperturbative quantum chromodynamics through Compton scattering experiments at low energies. The asymmetry observables are directly related to the scalar and spin polarizabilities of the hadrons. Online analysis software, which will give real-time feedback on asymmetries, efficiencies, energies, and angle distributions, has been developed. The new software is a big improvement over the existing online code and will greatly develop the quality of the acquired data.

  20. Study of the giant multipole resonances, especially the isoscalar giant E2 resonance in 208Pb by inelastic electron scattering with medium and high energy resolution

    International Nuclear Information System (INIS)

    Kuehner, E.G.F.

    1982-01-01

    In the nucleus 208 Pb giant multipole resonances were looked for by inelastic electron scattering up to excitation energies of Esub(x) = 35 MeV. Twelve spectra were taken up at incident energies of Esub(o) = 45-65 MeV under scattering angles from upsilon = 93 0 to 165 0 . The cross sections extracted from this were analyzed by means of DWBA calculations using RPA amplitudes from a model with separable residual interaction. Basing on this analysis for the first time it could be shown that the maximum in the electron scattering cross section at Esub(x) approx.= 14 MeV can be consistently described as a superposition of the Jsup(π) = 1 - , ΔT = 1 with a Jsup(π) = 0 + , ΔT = 0 giant resonance. Furthermore the spectra under backward scattering angles indicate the existence of a magnetic excitation at Esub(x) approx.= 15 MeV which is interpreted as Jsup(π) = 3 + giant resonance. Besides under forwards angles a further weak excitation appears at Esub(x) approx.= 14.6 MeV which is very well compatible with Jsup(π) = 2 + . At Esub(x) = 17.5 MeV a Jsup(π) = 3 - resonance was found which recently is also observed in (α,α') scattering experiments and therefore gets a ΔT = 0 assignment. A further resonance at Esub(x) approx.= 21 MeV has also Jsup(π) = 3 - character but has partly to be assigned to a Jsup(π) = 1 - , ΔT = 0 excitation. At Esub(x) = 23.8 MeV a Jsup(π) = 2 + excitation was found which gels because of model predictions a ΔT = 1 assignment. (orig./HSI) [de

  1. Study of the giant multipole resonances especially of the isoscalar giant E2 resonance in 208Pb by medium and high energy resolution inelastic electron scattering

    International Nuclear Information System (INIS)

    Kuehner, G.

    1982-01-01

    In the nucleus 208 Pb giant multipole resonances up to excitation energies of Esub(x) = 35 MeV were looked for by medium resolution inelastic electron scattering. Twelve spectra were taken up at incident energies of E 0 = 45-65 MeV under scattering angles from upsilon = 93 0 to 165 0 . The cross sections extracted from this were analyzed by means of DWBA calculations using RPA amplitudes from a model with separable residual interaction. On the base of this analysis for the first time it could be shown that the maximum in the electron scattering cross section at Esub(x) approx.= 14 MeV can be consistently described as superposition of the Jsup(π) = 1 - , ΔT = 1 with a Jsup(π) = 0 + , ΔT = 0 giant resonance. Furthermore the spectra under backward scattering angles indicate the existence of a magnetic excitation at Esub(x) approx.= 15 MeV which is interpreted as Jsup(π) = 3 + giant resonance. Besides under forward angles a further weak excitation at Esub(x) approx.= 14.6 MeV appears which is very well compatible with Jsup(π) = 2 + . At Esub(x) = 17.5 MeV a Jsup(π) = 3 - resonance was found which recently is observed also in (α, α') experiments and therefore gets a ΔT = 0 assignment. A further resonance at Esub(x) approx.= 21 MeV has also a Jsup(π) = 3 - character but has to be partly assigned to a Jsup(π) = 1 - , ΔT = 0 excitation. At Esub(x) = 23.8 MeV a Jsup(π) = 2 + excitation was found which gets because of model predictions a ΔT = 1 assignment. (orig./HSI) [de

  2. Polarizable Density Embedding

    DEFF Research Database (Denmark)

    Olsen, Jógvan Magnus Haugaard; Steinmann, Casper; Ruud, Kenneth

    2015-01-01

    We present a new QM/QM/MM-based model for calculating molecular properties and excited states of solute-solvent systems. We denote this new approach the polarizable density embedding (PDE) model and it represents an extension of our previously developed polarizable embedding (PE) strategy. The PDE...... model is a focused computational approach in which a core region of the system studied is represented by a quantum-chemical method, whereas the environment is divided into two other regions: an inner and an outer region. Molecules belonging to the inner region are described by their exact densities...

  3. Dynamical polarizability of atoms

    International Nuclear Information System (INIS)

    Mukhopadhyay, G.; Lundqvist, S.

    1980-07-01

    The frequency-dependent polarizability of a closed-shell atom is considered in an RPA type approximation. This is usually done using many-body perturbation theory but can also be recast into the form of equations for the density oscillations as previously shown by the authors. The latter approach is known to lead to a non-hermitian problem because of the structure of the interaction kernel. This note shows that this is also true if using the reaction matrix method. The main result is to derive the expression for the polarizability function taking into account the non-hermitian nature of the problem. (author)

  4. Polarizable Density Embedding

    DEFF Research Database (Denmark)

    Reinholdt, Peter; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard

    2017-01-01

    We analyze the performance of the polarizable density embedding (PDE) model-a new multiscale computational approach designed for prediction and rationalization of general molecular properties of large and complex systems. We showcase how the PDE model very effectively handles the use of large...

  5. Spin polarizability of hyperons

    Indian Academy of Sciences (India)

    K B VIJAYA KUMAR. Department of Physics, Mangalore University, Mangalagangothri 574 199, India. E-mail: kbvijayakumar@yahoo.com. DOI: 10.1007/s12043-014-0869-4; ePublication: 4 November 2014. Abstract. We review the recent progress of the theoretical understanding of spin polarizabilities of the hyperon in the ...

  6. The axial polarizability of nucleons and nuclei

    International Nuclear Information System (INIS)

    Ericson, M.; Figureau, A.

    1981-02-01

    The part of the static nuclear axial polarizability arising from the nucleonic excitations is derived from the low energy expansion of the πN amplitude. It is shown that the contribution of the Δ intermediate state, though dominant, does not saturate the nucleonic response. A similar effect, though more pronounced, is known to occur for the magnetic susceptibility

  7. Isotopic dependence of giant multipole resonances

    International Nuclear Information System (INIS)

    Bar Touv, J.; Moalem, A.; Shlomo, S.

    1980-01-01

    A procedure is presented which allows the application of linear response theory and the random phase approximation to an open shell. The procedure is applied to Ca isotopes. The general features of giant multipole resonances are found to vary smoothly with the mass. The resonances exhibit more structure in the open lfsub(7/2) shell nuclei. While the energy-weighted dipole sum is practically constant in all isotopes, the isoscalar quadrupole and octupole energy weighted sums increase continuously by approx. 30% from 40 Ca to 48 Ca. (orig.)

  8. 15 cm mercury multipole thruster

    Science.gov (United States)

    Longhurst, G. R.; Wilbur, P. J.

    1978-01-01

    A 15 cm multipole ion thruster was adapted for use with mercury propellant. During the optimization process three separable functions of magnetic fields within the discharge chamber were identified: (1) they define the region where the bulk of ionization takes place, (2) they influence the magnitudes and gradients in plasma properties in this region, and (3) they control impedance between the cathode and main discharge plasmas in hollow cathode thrusters. The mechanisms for these functions are discussed. Data from SERT II and cusped magnetic field thrusters are compared with those measured in the multipole thruster. The performance of this thruster is shown to be similar to that of the other two thrusters. Means of achieving further improvement in the performance of the multipole thruster are suggested.

  9. Multipole structure and coordinate systems

    International Nuclear Information System (INIS)

    Burko, Lior M

    2007-01-01

    Multipole expansions depend on the coordinate system, so that coefficients of multipole moments can be set equal to zero by an appropriate choice of coordinates. Therefore, it is meaningless to say that a physical system has a nonvanishing quadrupole moment, say, without specifying which coordinate system is used. (Except if this moment is the lowest non-vanishing one.) This result is demonstrated for the case of two equal like electric charges. Specifically, an adapted coordinate system in which the potential is given by a monopole term only is explicitly found, the coefficients of all higher multipoles vanish identically. It is suggested that this result can be generalized to other potential problems, by making equal coordinate surfaces adapt to the potential problem's equipotential surfaces

  10. Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.

    Czech Academy of Sciences Publication Activity Database

    Gresh, N.; Šponer, Judit E.; Devereux, M.; Gkionis, Konstantinos; de Courcy, B.; Piquemal, J.P.; Šponer, Jiří

    2015-01-01

    Roč. 119, č. 30 (2015), s. 9477-9495 ISSN 1520-6106 R&D Projects: GA ČR(CZ) GAP208/11/1822 Institutional support: RVO:68081707 Keywords : DENSITY-FUNCTIONAL THEORY * DISTRIBUTED MULTIPOLE ANALYSIS * PERTURBATION-THEORY APPROACH Subject RIV: BO - Biophysics Impact factor: 3.187, year: 2015

  11. 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.)

  12. Macroscopic description of isoscalar giant multipole resonances

    International Nuclear Information System (INIS)

    Nix, J.R.; Sierk, A.J.

    1980-01-01

    On the basis of a simple macroscopic model, we calculate the isoscalar giant-resonance energy as a function of mass number and multipole degree. The restoring force is determined from the distortion of the Fermi surface, and the inertia is determined for the incompressible, irrotational flow of nucleons with unit effective mass. With no adjustable parameters, the resulting closed expression reproduces correctly the available experimental data, namely the magnitude and dependence upon mass number of the giant quadrupole energy and the magnitude of the giant octupole energy for 208 Pb. We also calculate the isoscalar giant-resonance width as a function of mass number and multipole degree for various macroscopic damping mechanisms, including two-body viscosity, one-body dissipation, and modified one-body dissipation. None of these damping mechanisms reproduces correctly all features of the available experimental data, namely the magnitude and dependence upon mass number of the giant quadrupole width and the magnitude of the giant octupole width for 208 Pb

  13. Atomic polarizability in negative-ion photodetachment

    International Nuclear Information System (INIS)

    Watanabe, S.; Greene, C.H.

    1980-01-01

    The influence of a strong atomic polarizability on photodetachment processes is isolated. In a model study of K - photodetachment near the 4p/sub 1/2/, 4p/sub 3/2/ levels of K, the polarizability (α/sub 4p/ approx. = 600a 3 0 ) is shown to cause a striking energy dependence of the parameters which determine the cross section. This study extends the effective range theory of O'Malley, Spruch, and Rosenberg to a broader energy range and to multichannel systems. An appendix provides a derivation of the polarization potential (and correction terms) starting from the electron-atom close-coupling equations, showing some new features

  14. The generalized multipole technique for light scattering recent developments

    CERN Document Server

    Eremin, Yuri

    2018-01-01

    This book presents the Generalized Multipole Technique as a fast and powerful theoretical and computation tool to simulate light scattering by nonspherical particles. It also demonstrates the considerable potential of the method. In recent years, the concept has been applied in new fields, such as simulation of electron energy loss spectroscopy and has been used to extend other methods, like the null-field method, making it more widely applicable. The authors discuss particular implementations of the GMT methods, such as the Discrete Sources Method (DSM), Multiple Multipole Program (MMP), the Method of Auxiliary Sources (MAS), the Filamentary Current Method (FCM), the Method of Fictitious Sources (MFS) and the Null-Field Method with Discrete Sources (NFM-DS). The Generalized Multipole Technique is a surface-based method to find the solution of a boundary-value problem for a given differential equation by expanding the fields in terms of fundamental or other singular solutions of this equation. The amplitudes ...

  15. Electrode redox reactions with polarizable molecules

    Science.gov (United States)

    Matyushov, Dmitry V.

    2018-04-01

    A theory of redox reactions involving electron transfer between a metal electrode and a polarizable molecule in solution is formulated. Both the existence of molecular polarizability and its ability to change due to electron transfer distinguish this problem from classical theories of interfacial electrochemistry. When the polarizability is different between the oxidized and reduced states, the statistics of thermal fluctuations driving the reactant over the activation barrier becomes non-Gaussian. The problem of electron transfer is formulated as crossing of two non-parabolic free energy surfaces. An analytical solution for these free energy surfaces is provided and the activation barrier of electrode electron transfer is given in terms of two reorganization energies corresponding to the oxidized and reduced states of the molecule in solution. The new non-Gaussian theory is, therefore, based on two theory parameters in contrast to one-parameter Marcus formulation for electrode reactions. The theory, which is consistent with the Nernst equation, predicts asymmetry between the cathodic and anodic branches of the electrode current. They show different slopes at small electrode overpotentials and become curved at larger overpotentials. However, the curvature of the Tafel plot is reduced compared to the Marcus-Hush model and approaches the empirical Butler-Volmer form with different transfer coefficients for the anodic and cathodic currents.

  16. Polarizabilities and hyperpolarizabilities of the alkali metal atoms

    Energy Technology Data Exchange (ETDEWEB)

    Fuentealba, P. (Chile Univ., Santiago (Chile). Departamento de Fisica and Centro de Mecanica Cuantica Aplicada (CMCA)); Reyes, O. (Chile Univ., Santiago (Chile). Dept. de Fisica)

    1993-08-14

    The electric static dipole polarizability [alpha], quadrupole polarizability C, dipole-quadrupole polarizability B, and the second dipole hyperpolarizability [gamma] have been calculated for the alkali metal atoms in the ground state. The results are based on a pseudopotential which is able to incorporate the very important core-valence correlation effect through a core polarization potential, and, in an empirical way, the main relativistic effects. The calculated properties compare very well with more elaborated calculations for the Li atom, excepting the second hyperpolarizability [gamma]. For the other atoms, there is neither theoretical nor experimental information about most of the higher polarizabilities. Hence, the results of this paper should be seen as a first attempt to give a complete account of the series expansion of the interaction energy of an alkali metal atom and a static electric field. (author).

  17. Polarizabilities and hyperpolarizabilities of the alkali metal atoms

    International Nuclear Information System (INIS)

    Fuentealba, P.; Reyes, O.

    1993-01-01

    The electric static dipole polarizability α, quadrupole polarizability C, dipole-quadrupole polarizability B, and the second dipole hyperpolarizability γ have been calculated for the alkali metal atoms in the ground state. The results are based on a pseudopotential which is able to incorporate the very important core-valence correlation effect through a core polarization potential, and, in an empirical way, the main relativistic effects. The calculated properties compare very well with more elaborated calculations for the Li atom, excepting the second hyperpolarizability γ. For the other atoms, there is neither theoretical nor experimental information about most of the higher polarizabilities. Hence, the results of this paper should be seen as a first attempt to give a complete account of the series expansion of the interaction energy of an alkali metal atom and a static electric field. (author)

  18. Static polarizabilities of dielectric nanoclusters

    International Nuclear Information System (INIS)

    Kim, Hye-Young; Sofo, Jorge O.; Cole, Milton W.; Velegol, Darrell; Mukhopadhyay, Gautam

    2005-01-01

    A cluster consisting of many atoms or molecules may be considered, in some circumstances, to be a single large molecule with a well-defined polarizability. Once the polarizability of such a cluster is known, one can evaluate certain properties--e.g. the cluster's van der Waals interactions, using expressions derived for atoms or molecules. In the present work, we evaluate the static polarizability of a cluster using a microscopic method that is exact within the linear and dipolar approximations. Numerical examples are presented for various shapes and sizes of clusters composed of identical atoms, where the term 'atom' actually refers to a generic constituent, which could be any polarizable entity. The results for the clusters' polarizabilities are compared with those obtained by assuming simple additivity of the constituents' atomic polarizabilities; in many cases, the difference is large, demonstrating the inadequacy of the additivity approximation. Comparison is made (for symmetrical geometries) with results obtained from continuum models of the polarizability. Also, the surface effects due to the nonuniform local field near a surface or edge are shown to be significant

  19. Molecular multipole moments of water molecules in ice Ih

    International Nuclear Information System (INIS)

    Batista, E.R.; Xantheas, S.S.; Jonsson, H.

    1998-01-01

    We have used an induction model including dipole, dipole endash quadrupole, quadrupole endash quadrupole polarizability and first hyperpolarizability as well as fixed octopole and hexadecapole moments to study the electric field in ice. The self-consistent induction calculations gave an average total dipole moment of 3.09 D, a 67% increase over the dipole moment of an isolated water molecule. A previous, more approximate induction model study by Coulson and Eisenberg [Proc. R. Soc. Lond. A 291, 445 (1966)] suggested a significantly smaller average value of 2.6 D. This value has been used extensively in recent years as a reference point in the development of various polarizable interaction potentials for water as well as for assessment of the convergence of water cluster properties to those of bulk. The reason for this difference is not due to approximations made in the computational scheme of Coulson and Eisenberg but rather due to the use of less accurate values for the molecular multipoles in these earlier calculations. copyright 1998 American Institute of Physics

  20. Parity nonconservation and nuclear polarizabilities

    International Nuclear Information System (INIS)

    Haxton, W.

    1990-01-01

    The hadronic weak interaction contributes to parity nonconserving observables in semileptonic interactions. Weak nuclear polarizabilities are frequently important in such interactions. Some of the interesting physics is illustrated by 18 F, a nucleus that provides an important constraint on the neutral weak hadronic current. One observable where the nuclear polarizability is expected to dominate is the nuclear anapole moment. The long-range pion contribution to this weak radiative correction is explored for both nucleons and nuclei. Similar polarizabilities that arise for time-reversal-odd hadronic interactions that conserve or violate parity are discussed in connection with atomic electric dipole moments. 20 refs., 4 figs

  1. Pion electromagnetic polarizabilities and quarks

    International Nuclear Information System (INIS)

    Llanta, E.; Tarrach, R.

    1980-01-01

    The electric and magnetic polarizabilities of the neutral and charged pion are calculated in a coloured quark field theory at the one-loop level. The theory has as free parameter the quark mass but our results do not depend on it. We have found that the electric polarizabilities are αsub(π+-) = -0.04 α/m 3 sub(π), αsub(π 0 ) = -0.4 α/m 3 sub(π). These values are compared with calculations in other models and some comments are made about the polarizability sum rules. (orig.)

  2. Phase coexistence properties of polarizable Stockmayer fluids

    International Nuclear Information System (INIS)

    Kiyohara, K.; Gubbins, K.E.; Panagiotopoulos, A.Z.

    1997-01-01

    We report the phase coexistence properties of polarizable Stockmayer fluids of reduced permanent dipoles |m 0 * |= 1.0 and 2.0 and reduced polarizabilities α * = 0.00, 0.03, and 0.06, calculated by a series of grand canonical Monte Carlo simulations with the histogram reweighting method. In the histogram reweighting method, the distributions of density and energy calculated in Grand Canonical Monte Carlo simulations are stored in histograms and analyzed to construct the grand canonical partition function of the system. All thermodynamic properties are calculated from the grand partition function. The results are compared with Wertheim close-quote s renormalization perturbation theory. Deviations between theory and simulation results for the coexistence envelope are near 2% for the lower dipole moment and 10% for the higher dipole moment we studied. copyright 1997 American Institute of Physics

  3. Pion polarizabilities measurement at COMPASS

    CERN Document Server

    Guskov, Alexey

    2008-01-01

    The electromagnetic structure of pions is probed in $\\pi^{−}+(A,Z) \\rightarrow\\pi^{−}+(A,Z)+\\gamma$ Compton scattering in inverse kinematics (Primakoff reaction) and described by the electric ($\\bar{\\alpha_{\\pi}}$) and the magnetic ($\\bar{\\beta_{\\pi}}$) polarizabilities that depend on the rigidity of pion’s internal structure as a composite particle. Values for pion polarizabilities can be extracted from the comparison of the differential cross section for scattering of pointlike pions with the measured cross section. The pion polarizability measurement was performed with a $\\pi^{-}$ beam of 190 GeV. The high beam intensity, the good spectrometer resolution, the high rate capability, the high acceptance and the possibility to use pion and muon beams, unique to the COMPASS experiment, provide the tools to measure precisely the pion polarizabilities in the Primakoff reaction.

  4. Molecular Properties through Polarizable Embedding

    DEFF Research Database (Denmark)

    Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

    2011-01-01

    We review the theory related to the calculation of electric and magnetic molecular properties through polarizable embedding. In particular, we derive the expressions for the response functions up to the level of cubic response within the density functional theory-based polarizable embedding (PE......-DFT) formalism. In addition, we discuss some illustrative applications related to the calculation of nuclear magnetic resonance parameters, nonlinear optical properties, and electronic excited states in solution....

  5. Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.

    Science.gov (United States)

    Narth, Christophe; Lagardère, Louis; Polack, Étienne; Gresh, Nohad; Wang, Qiantao; Bell, David R; Rackers, Joshua A; Ponder, Jay W; Ren, Pengyu Y; Piquemal, Jean-Philip

    2016-02-15

    We propose a general coupling of the Smooth Particle Mesh Ewald SPME approach for distributed multipoles to a short-range charge penetration correction modifying the charge-charge, charge-dipole and charge-quadrupole energies. Such an approach significantly improves electrostatics when compared to ab initio values and has been calibrated on Symmetry-Adapted Perturbation Theory reference data. Various neutral molecular dimers have been tested and results on the complexes of mono- and divalent cations with a water ligand are also provided. Transferability of the correction is adressed in the context of the implementation of the AMOEBA and SIBFA polarizable force fields in the TINKER-HP software. As the choices of the multipolar distribution are discussed, conclusions are drawn for the future penetration-corrected polarizable force fields highlighting the mandatory need of non-spurious procedures for the obtention of well balanced and physically meaningful distributed moments. Finally, scalability and parallelism of the short-range corrected SPME approach are addressed, demonstrating that the damping function is computationally affordable and accurate for molecular dynamics simulations of complex bio- or bioinorganic systems in periodic boundary conditions. Copyright © 2016 Wiley Periodicals, Inc.

  6. Dielectric constant of polarizable, nonpolar fluids and suspensions

    International Nuclear Information System (INIS)

    Cichocki, B.; Felderhof, B.U.

    1988-01-01

    We study the dielectric constant of a polarizable, nonpolar fluid or suspension of spherical particles by use of a renormalized cluster expansion.The particles may have induced multipole moments of any order. We show that the Clausius-Mossotti formula results from a virtual overlap contribution. The corrections to the Clausius-Mossotti formula are expressed with the aid of a cluster expansion. The integrands of the cluster integrals are expressed in terms of two-body nodal connectors which incorporate all reflections between a pair of particles. We study the two- and three-body cluster integrals in some detail and show how these are related to the dielectric virial expansion and to the first term of the Kirkwood-Yvon expansion

  7. Compton scattering, meson exchange, and the polarizabilities of bound nucleons

    International Nuclear Information System (INIS)

    Feldman, G.; Mellendorf, K.E.; Eisenstein, R.A.; Federspiel, F.J.; Garino, G.; Igarashi, R.; Kolb, N.R.; Lucas, M.A.; MacGibbon, B.E.; Mize, W.K.; Nathan, A.M.; Pywell, R.E.; Wells, D.P.

    1996-01-01

    Elastic photon scattering cross sections on 16 O have been measured in the energy range 27 endash 108 MeV. These data are inconsistent with a conventional interpretation in which the electric and magnetic polarizabilities of the bound nucleon are unchanged from the free values and the meson-exchange seagull amplitude is taken in the zero-energy limit. Agreement with the data can be achieved by invoking either strongly modified polarizabilities or a substantial energy dependence to the meson-exchange seagull amplitude. It is argued that these seemingly different explanations are experimentally indistinguishable and probably physically equivalent. copyright 1996 The American Physical Society

  8. Pion polarizabilities measurement at COMPASS

    CERN Document Server

    Guskov, Alexey

    2008-01-01

    The electromagnetic structure of pions is probed in $\\pi^{−} + (A,Z)\\rightarrow\\pi^{−} + (A,Z) +\\gamma$ Compton scattering in inverse kinematics (Primakoff reaction) and described by the electric $(\\bar{\\alpha_{\\pi}})$ and the magnetic $(\\bar{\\beta_{\\pi}})$ polarizabilities that depend on the rigidity of pion’s internal structure as a composite particle. Values for pion polarizabilities can be extracted from the comparison of the differential cross section for scattering of pointlike pions with the measured cross section. The pion polarizability measurement was performed with $a \\pi^{−}$ beam of 190 GeV. The high beam intensity, the good spectrometer resolution, the high rate capability, the high acceptance and the possibility to use pion and muon beams, unique to the COMPASS experiment, provide the tools to measure precisely the pion polarizabilities in the Primakoff reaction. The preliminary result for pion polarizabilities under the assumption of $\\bar{\\alpha_{\\pi}} + \\bar{\\beta_{\\pi}} =$ 0 is $\\ba...

  9. Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

    International Nuclear Information System (INIS)

    Bereau, Tristan; Lilienfeld, O. Anatole von

    2014-01-01

    We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R 6 correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol

  10. Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

    Energy Technology Data Exchange (ETDEWEB)

    Bereau, Tristan, E-mail: bereau@mpip-mainz.mpg.de [Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany and Department of Chemistry, University of Basel, 4056 Basel (Switzerland); Lilienfeld, O. Anatole von [Department of Chemistry, Institute of Physical Chemistry, University of Basel, 4056 Basel, Switzerland and Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

    2014-07-21

    We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R{sup 6} correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.

  11. Giant multipole resonances: perspectives after ten years

    International Nuclear Information System (INIS)

    Bertrand, F.E.

    1980-01-01

    Nearly ten years ago evidence was published for the first of the so-called giant multipole resonances, the giant quadrupole resonance. During the ensuing years research in this field has spread to many nuclear physics laboratories throughout the world. The present status of electric giant multipole resonances is reviewed. 24 figures, 1 table

  12. Double-polarizating scanning radiometer

    International Nuclear Information System (INIS)

    Mishev, D.N.; Nazyrski, T.G.

    1986-01-01

    The double-polarizating single-channel scanning radiometer comprises the following serial connected parts: a scanning double-polarizating aerial, a block for polarization separation, a radiometer receiver, an analog-to-digit converter and an information flow forming block. The low frequency input of the radiometer receiver is connected with a control block, which is also connected with a first bus of a microprocessor, the second bus of which is connected with the A-D converter. The control input of the scanning double-polarizating aerial is connected with the first microprocessor bus. The control inputs of the block for polarization separation are linked by an electronic switch with the output of the forming block, the input of which is connected to the first input of the control block. The control inputs of the block for polarization separation are connected with the second and the third input of the information flow forming block. 2 cls

  13. Near-threshold deuteron photodisintegration: An indirect determination of the Gerasimov-Drell-Hearn sum rule and forward spin polarizability (γ0) for the deuteron at low energies

    International Nuclear Information System (INIS)

    Ahmed, M. W.; Blackston, M. A.; Perdue, B. A.; Tornow, W.; Weller, H. R.; Norum, B.; Sawatzky, B.; Prior, R. M.; Spraker, M. C.

    2008-01-01

    It is shown that a measurement of the analyzing power obtained with linearly polarized γ-rays and an unpolarized target can provide an indirect determination of two physical quantities. These are the Gerasimov-Drell-Hearn (GDH) sum rule integrand for the deuteron and the sum rule integrand for the forward spin polarizability (γ 0 ) near photodisintegration threshold. An analysis of data for the d(γ-vector,n)p reaction and other experiments is presented. A fit to the world data analyzed in this manner gives a GDH integral value of -603±43μb between the photodisintegration threshold and 6 MeV. This result is the first confirmation of the large contribution of the 1 S 0 (M1) transition predicted for the deuteron near photodisintegration threshold. In addition, a sum rule value of 3.75±0.18 fm 4 for γ 0 is obtained between photodisintegration threshold and 6 MeV. This is a first indirect confirmation of the leading-order effective field theory prediction for the forward spin-polarizability of the deuteron

  14. Gravitational polarizability of black holes

    International Nuclear Information System (INIS)

    Damour, Thibault; Lecian, Orchidea Maria

    2009-01-01

    The gravitational polarizability properties of black holes are compared and contrasted with their electromagnetic polarizability properties. The 'shape' or 'height' multipolar Love numbers h l of a black hole are defined and computed. They are then compared to their electromagnetic analogs h l EM . The Love numbers h l give the height of the lth multipolar 'tidal bulge' raised on the horizon of a black hole by faraway masses. We also discuss the shape of the tidal bulge raised by a test-mass m, in the limit where m gets very close to the horizon.

  15. Electroexcitation of giant multipole resonances in 208Pb

    International Nuclear Information System (INIS)

    Sasao, M.; Torizuka, Y.

    1977-01-01

    Electroexcitation of the nuclear continuum for 208 Pb at excitation energies up to 100 MeV has been measured at momentum transfers in the range from 0.45 to 1.2 fm -1 . Unfolding of the radiation tail was performed using a tail function which takes into account the multiple-photon emission effect. The spectra at these momentum transfers deviate significantly from the prediction of the Fermi-gas model but are consistent with the sum of the multipole strengths of the random-phase approximation; the excess cross section on the low excitation energy side indicates the excitation of multipole resonances. A series of 208 Pb spectra at low momentum transfers was expanded into E1, E2 (E0), E3, and higher multipole components using the q dependence of the Tassie model for isoscalar modes and the Goldhaber-Teller or Steinwedel-Jensen model for isovector modes. The giant dipole resonance thus obtained is consistent with that from photoreactions. Isoscalar and isovector giant quadrupole resonances are seen, respectively, at 11 and 22.5 MeV and an octupole resonance at 16 MeV. A monopole resonance is suggested at 13.5 MeV. The reduced 2 > 2 , B (E1), B (E2), and B (E3) consume most of the corresponding energy weighted sum rule if the q dependences of the Tassie and Goldhaber-Teller models are assumed. The results with these models are consistent with the random-phase approximation

  16. Measurement of the charged-pion polarizability.

    Science.gov (United States)

    Adolph, C; Akhunzyanov, R; Alexeev, M G; Alexeev, G D; Amoroso, A; Andrieux, V; Anosov, V; Austregesilo, A; Badełek, B; Balestra, F; Barth, J; Baum, G; Beck, R; Bedfer, Y; Berlin, A; Bernhard, J; Bicker, K; Bieling, J; Birsa, R; Bisplinghoff, J; Bodlak, M; Boer, M; Bordalo, P; Bradamante, F; Braun, C; Bressan, A; Büchele, M; Burtin, E; Capozza, L; Chiosso, M; Chung, S U; Cicuttin, A; Colantoni, M; Crespo, M L; Curiel, Q; Dalla Torre, S; Dasgupta, S S; Dasgupta, S; Denisov, O Yu; Dinkelbach, A M; Donskov, S V; Doshita, N; Duic, V; Dünnweber, W; Dziewiecki, M; Efremov, A; Elia, C; Eversheim, P D; Eyrich, W; Faessler, M; Ferrero, A; Filin, A; Finger, M; Finger, M; Fischer, H; Franco, C; du Fresne von Hohenesche, N; Friedrich, J M; Frolov, V; Gautheron, F; Gavrichtchouk, O P; Gerassimov, S; Geyer, R; Gnesi, I; Gobbo, B; Goertz, S; Gorzellik, M; Grabmüller, S; Grasso, A; Grube, B; Grussenmeyer, T; Guskov, A; Guthörl, T; Haas, F; von Harrach, D; Hahne, D; Hashimoto, R; Heinsius, F H; Herrmann, F; Hinterberger, F; Höppner, Ch; Horikawa, N; d'Hose, N; Huber, S; Ishimoto, S; Ivanov, A; Ivanshin, Yu; Iwata, T; Jahn, R; Jary, V; Jasinski, P; Jörg, P; Joosten, R; Kabuss, E; Ketzer, B; Khaustov, G V; Khokhlov, Yu A; Kisselev, Yu; Klein, F; Klimaszewski, K; Koivuniemi, J H; Kolosov, V N; Kondo, K; Königsmann, K; Konorov, I; Konstantinov, V F; Kotzinian, A M; Kouznetsov, O; Krämer, M; Kroumchtein, Z V; Kuchinski, N; Kuhn, R; Kunne, F; Kurek, K; Kurjata, R P; Lednev, A A; Lehmann, A; Levillain, M; Levorato, S; Lichtenstadt, J; Maggiora, A; Magnon, A; Makke, N; Mallot, G K; Marchand, C; Martin, A; Marzec, J; Matousek, J; Matsuda, H; Matsuda, T; Meshcheryakov, G; Meyer, W; Michigami, T; Mikhailov, Yu V; Miyachi, Y; Moinester, M A; Nagaytsev, A; Nagel, T; Nerling, F; Neubert, S; Neyret, D; Nikolaenko, V I; Novy, J; Nowak, W-D; Nunes, A S; Olshevsky, A G; Orlov, I; Ostrick, M; Panknin, R; Panzieri, D; Parsamyan, B; Paul, S; Peshekhonov, D; Platchkov, S; Pochodzalla, J; Polyakov, V A; Pretz, J; Quaresma, M; Quintans, C; Ramos, S; Regali, C; Reicherz, G; Rocco, E; Rossiyskaya, N S; Ryabchikov, D I; Rychter, A; Samoylenko, V D; Sandacz, A; Sarkar, S; Savin, I A; Sbrizzai, G; Schiavon, P; Schill, C; Schlüter, T; Schmidt, K; Schmieden, H; Schönning, K; Schopferer, S; Schott, M; Shevchenko, O Yu; Silva, L; Sinha, L; Sirtl, S; Slunecka, M; Sosio, S; Sozzi, F; Srnka, A; Steiger, L; Stolarski, M; Sulc, M; Sulej, R; Suzuki, H; Szabelski, A; Szameitat, T; Sznajder, P; Takekawa, S; ter Wolbeek, J; Tessaro, S; Tessarotto, F; Thibaud, F; Uhl, S; Uman, I; Virius, M; Wang, L; Weisrock, T; Wilfert, M; Windmolders, R; Wollny, H; Zaremba, K; Zavertyaev, M; Zemlyanichkina, E; Ziembicki, M; Zink, A

    2015-02-13

    The COMPASS collaboration at CERN has investigated pion Compton scattering, π(-)γ→π(-)γ, at center-of-mass energy below 3.5 pion masses. The process is embedded in the reaction π(-)Ni→π(-)γNi, which is initiated by 190 GeV pions impinging on a nickel target. The exchange of quasireal photons is selected by isolating the sharp Coulomb peak observed at smallest momentum transfers, Q(2)<0.0015  (GeV/c)(2). From a sample of 63,000 events, the pion electric polarizability is determined to be α(π)=(2.0±0.6(stat)±0.7(syst))×10(-4)  fm(3) under the assumption α(π)=-β(π), which relates the electric and magnetic dipole polarizabilities. It is the most precise measurement of this fundamental low-energy parameter of strong interaction that has been addressed since long by various methods with conflicting outcomes. While this result is in tension with previous dedicated measurements, it is found in agreement with the expectation from chiral perturbation theory. An additional measurement replacing pions by muons, for which the cross-section behavior is unambiguously known, was performed for an independent estimate of the systematic uncertainty.

  17. New Distributed Multipole Methods for Accurate Electrostatics for Large-Scale Biomolecular Simultations

    Science.gov (United States)

    Sagui, Celeste

    2006-03-01

    An accurate and numerically efficient treatment of electrostatics is essential for biomolecular simulations, as this stabilizes much of the delicate 3-d structure associated with biomolecules. Currently, force fields such as AMBER and CHARMM assign ``partial charges'' to every atom in a simulation in order to model the interatomic electrostatic forces, so that the calculation of the electrostatics rapidly becomes the computational bottleneck in large-scale simulations. There are two main issues associated with the current treatment of classical electrostatics: (i) how does one eliminate the artifacts associated with the point-charges (e.g., the underdetermined nature of the current RESP fitting procedure for large, flexible molecules) used in the force fields in a physically meaningful way? (ii) how does one efficiently simulate the very costly long-range electrostatic interactions? Recently, we have dealt with both of these challenges as follows. In order to improve the description of the molecular electrostatic potentials (MEPs), a new distributed multipole analysis based on localized functions -- Wannier, Boys, and Edminston-Ruedenberg -- was introduced, which allows for a first principles calculation of the partial charges and multipoles. Through a suitable generalization of the particle mesh Ewald (PME) and multigrid method, one can treat electrostatic multipoles all the way to hexadecapoles all without prohibitive extra costs. The importance of these methods for large-scale simulations will be discussed, and examplified by simulations from polarizable DNA models.

  18. Multipole moments of water molecules in clusters and ice Ih from first principles calculations

    International Nuclear Information System (INIS)

    Batista, E.R.; Xantheas, S.S.; Jonsson, H.

    1999-01-01

    We have calculated molecular multipole moments for water molecules in clusters and in ice Ih by partitioning the charge density obtained from first principles calculations. Various schemes for dividing the electronic charge density among the water molecules were used. They include Bader close-quote s zero flux surfaces and Voronoi partitioning schemes. A comparison was also made with an induction model including dipole, dipole-quadrupole, quadrupole-quadrupole polarizability and first hyperpolarizability as well as fixed octopole and hexadecapole moments. We have found that the different density partitioning schemes lead to widely different values for the molecular multipoles, illustrating how poorly defined molecular multipoles are in clusters and condensed environments. For instance, the magnitude of the molecular dipole moment in ice Ih ranges between 2.3 D and 3.1 D depending on the partitioning scheme used. Within each scheme, though, the value for the molecular dipole moment in ice is larger than in the hexamer. The magnitude of the molecular dipole moment in the clusters shows a monotonic increase from the gas phase value to the one in ice Ih, with the molecular dipole moment in the water ring hexamer being smaller than the one in ice Ih for all the partitioning schemes used. copyright 1999 American Institute of Physics

  19. Communication: A simplified coupled-cluster Lagrangian for polarizable embedding.

    Science.gov (United States)

    Krause, Katharina; Klopper, Wim

    2016-01-28

    A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian.

  20. Communication: A simplified coupled-cluster Lagrangian for polarizable embedding

    International Nuclear Information System (INIS)

    Krause, Katharina; Klopper, Wim

    2016-01-01

    A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian

  1. Prediction of conformationally dependent atomic multipole moments in carbohydrates.

    Science.gov (United States)

    Cardamone, Salvatore; Popelier, Paul L A

    2015-12-15

    The conformational flexibility of carbohydrates is challenging within the field of computational chemistry. This flexibility causes the electron density to change, which leads to fluctuating atomic multipole moments. Quantum Chemical Topology (QCT) allows for the partitioning of an "atom in a molecule," thus localizing electron density to finite atomic domains, which permits the unambiguous evaluation of atomic multipole moments. By selecting an ensemble of physically realistic conformers of a chemical system, one evaluates the various multipole moments at defined points in configuration space. The subsequent implementation of the machine learning method kriging delivers the evaluation of an analytical function, which smoothly interpolates between these points. This allows for the prediction of atomic multipole moments at new points in conformational space, not trained for but within prediction range. In this work, we demonstrate that the carbohydrates erythrose and threose are amenable to the above methodology. We investigate how kriging models respond when the training ensemble incorporating multiple energy minima and their environment in conformational space. Additionally, we evaluate the gains in predictive capacity of our models as the size of the training ensemble increases. We believe this approach to be entirely novel within the field of carbohydrates. For a modest training set size of 600, more than 90% of the external test configurations have an error in the total (predicted) electrostatic energy (relative to ab initio) of maximum 1 kJ mol(-1) for open chains and just over 90% an error of maximum 4 kJ mol(-1) for rings. © 2015 Wiley Periodicals, Inc.

  2. Maxwell's Multipole Vectors and the CMB

    OpenAIRE

    Weeks, Jeffrey R.

    2004-01-01

    The recently re-discovered multipole vector approach to understanding the harmonic decomposition of the cosmic microwave background traces its roots to Maxwell's Treatise on Electricity and Magnetism. Taking Maxwell's directional derivative approach as a starting point, the present article develops a fast algorithm for computing multipole vectors, with an exposition that is both simpler and better motivated than in the author's previous work. Tests show the resulting algorithm, coded up as a ...

  3. Higher magnetic field multipoles generated by superconductor magnetization within a set of nested superconducting correction coils

    International Nuclear Information System (INIS)

    Green, M.A.

    1990-01-01

    Correction elements in colliding beam accelerators such as the Superconducting Super Collider (SSC) can be the source of undesirable higher magnetic field multipoles due to magnetization of the superconductor within the corrector. Quadrupole and sextupole correctors located within the main dipole will produce sextupole and decapole due to magnetization of the superconductor within the correction coils. Lumped nested correction coils can produce a large number of skew and normal magnetization multipoles which may have an adverse effect on a stored beam at injection into a high energy colliding beam machine such as the SSC. Multipole magnetization field components have been measured within the HERA storage ring dipole magnets. Calculations of these components using the SCMAG04 code, which agree substantially with the measured multipoles, are presented in the report. As a result, in the proposed continuous correction winding for the SSC, dipoles have been replaced with lumped correction elements every six dipole magnets (about 120 meters apart). Nested lumped correction elements will also produce undesirable higher magnetization multipoles. This report shows a method by which the higher multipole generated by nested correction elements can be identified. (author)

  4. Theoretical studies of the global minima and polarizabilities of small lithium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Hanshi; Zhao, Ya-Fan; Hammond, Jeffrey R.; Bylaska, Eric J.; Apra, Edoardo; van Dam, Hubertus JJ; Li, Jun; Govind, Niranjan; Kowalski, Karol

    2016-01-16

    Lithium clusters Lin (n=1-20) have been investigated with density functional theory (DFT) and coupled—cluster (CC) methods. The global-minimum structures are located via an improved basin---hopping algorithm and the lowest energy Lin isomers are confirmed with DFT geometry optimizations, CCSD(T) energy calculations, and by comparing simulated and experimental polarizabilities. The tetrahedral Li4 structure is found to be the basic building block of lithium clusters Lin (n=6-20). Simulated polarizabilities, including thermal effects at room temperature, are in good agreement with measured isotropic polarizabilities.

  5. Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations

    DEFF Research Database (Denmark)

    Schwabe, Tobias; Olsen, Magnus; Sneskov, Kristian

    2011-01-01

    The polarizable embedding (PE) approach, which combines quantum mechanics (QM) and molecular mechanics (MM), is applied to predict solvatochromic effects on excitation energies of several representative molecules in aqueous, methanol, acetonitrile, and carbon tetrachloride solutions. Good agreement...

  6. Tensor spherical harmonics and tensor multipoles. II. Minkowski space

    International Nuclear Information System (INIS)

    Daumens, M.; Minnaert, P.

    1976-01-01

    The bases of tensor spherical harmonics and of tensor multipoles discussed in the preceding paper are generalized in the Hilbert space of Minkowski tensor fields. The transformation properties of the tensor multipoles under Lorentz transformation lead to the notion of irreducible tensor multipoles. We show that the usual 4-vector multipoles are themselves irreducible, and we build the irreducible tensor multipoles of the second order. We also give their relations with the symmetric tensor multipoles defined by Zerilli for application to the gravitational radiation

  7. Accelerating GW calculations with optimal polarizability basis

    Energy Technology Data Exchange (ETDEWEB)

    Umari, P.; Stenuit, G. [CNR-IOM DEMOCRITOS Theory Elettra Group, Basovizza (Trieste) (Italy); Qian, X.; Marzari, N. [Department of Materials Science and Engineering, MIT, Cambridge, MA (United States); Giacomazzi, L.; Baroni, S. [CNR-IOM DEMOCRITOS Theory Elettra Group, Basovizza (Trieste) (Italy); SISSA - Scuola Internazionale Superiore di Studi Avanzati, Trieste (Italy)

    2011-03-15

    We present a method for accelerating GW quasi-particle (QP) calculations. This is achieved through the introduction of optimal basis sets for representing polarizability matrices. First the real-space products of Wannier like orbitals are constructed and then optimal basis sets are obtained through singular value decomposition. Our method is validated by calculating the vertical ionization energies of the benzene molecule and the band structure of crystalline silicon. Its potentialities are illustrated by calculating the QP spectrum of a model structure of vitreous silica. Finally, we apply our method for studying the electronic structure properties of a model of quasi-stoichiometric amorphous silicon nitride and of its point defects. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  8. Computational analysis of electronic polarizabilities in Thomas ...

    African Journals Online (AJOL)

    The electric polarizability,α, of a molecule is a measure of its ability to respond to an electric field and acquire an electric dipole moment, μ. The electric polarizability, α has been calculated for several ions and atoms by obtaining the perturbation of wave functions by an external field from a numerical solution of differential ...

  9. Microscopic evaluation of the nuclear dipole polarizability

    Energy Technology Data Exchange (ETDEWEB)

    Lipparini, E; Orlandini, G; Stringari, S; Traini, M [Trento Univ. (Italy). Dept. di Matematica e Fisica

    1977-12-01

    The dipole polarizability sum rule has been evaluated by means of a restricted Hartree-Fock approach. The method leads to a simple and analytical expression for the dipole polarizability. Explicit calculations have been performed in /sup 16/O and /sup 40/Ca with different types of interaction.

  10. Excited States in Solution through Polarizable Embedding

    DEFF Research Database (Denmark)

    Olsen, Jógvan Magnus; Aidas, Kestutis; Kongsted, Jacob

    2010-01-01

    mechanical calculation. The polarizable embedding potential is described by an atomistic representation including terms up to localized octupoles and anisotropic polarizabilities. It is generally applicable to any quantum chemical description but is here implemented for the case of Kohn−Sham density...

  11. Electromagnetic multipole fields of neutron stars

    International Nuclear Information System (INIS)

    Roberts, W.J.

    1979-01-01

    There is now indisputable evidence that some pulsars possess space velocities so high that internal asymmetries in the dynamics of their formation are strongly implied. We develop in this paper a complete formalism for the calculation of the only such mechanism that has yet been subjected to quantitative analysis: electromagnetic recoil radiation. To make the general problem tractable without doing violence to the physics, we have made the following simplifying assumptions: (1) the magnetic induction B in athin shell enclosing the surface can be satisfactorily approximated by a sum of vacuum multipole fields; (2) the star is spherical, and all parts are in good electrical contact; (3) vertical-bar Ω X r vertical-barvery-much-less-thanc everywhere within the star; and (4) the star is surrounded by a vacuum. Our qualitative conclusions hold even if these assumptions are violated, but corrections to our quantitative results required by a relaxation of our assumptions are not easily computed.Given this simple electrodynamic model of a neutron star, we solve the following problems: (1) What electric multipoles are induced by each magnetic multipole. (2) What is the general formula for the recoil produced by the projection on the rotational axis of a net linear momentum flux produced by the rotation of any two magnetic multipoles. (3) What is the set of centered multipoles that represents the field of an arbitrary off-centered multipole. We use these general results go perform a detailed analysis of the linear momentum radiated by an off-centered dipole. We find a force larger by a factor 6 than that obtained for the special case treated in the best previous calculation. In spite of this considerable increase in the computed strengrh of the effect, we still believe it to be too weak to produce the large space velocities observed for pulsars. For the mechanism to be effective, the pulsar must be born rotating near the breakup velocity

  12. Permanent multipole magnets with adjustable strength

    International Nuclear Information System (INIS)

    Halbach, K.

    1983-01-01

    Preceded by a short discussion of the motives for using permanent magnets in accelerators, a new type of permanent magnet for use in accelerators is presented. The basic design and most important properties of a quadrople will be described that uses both steel and permanent magnet material. The field gradient produced by this magnet can be adjusted without changing any other aspect of the field produced by this quadrupole. The generalization of this concept to produce other multipole fields, or combination of multipole fields, will also be presented

  13. Giant multipole resonances: an experimental review

    International Nuclear Information System (INIS)

    Bertrand, F.E.

    1979-01-01

    During the past several years experimental evidence has been published for the existance of nondipole giant resonances. These giant multipole resonances, the so-called new giant resonances were first observed through inelastic hadron and electron scattering and such measurements have continued to provide most of the information in this field. A summary is provided of the experimental evidence for these new resonances. The discussion deals only with results from inelastic scattering and only with the electric multipoles. Emphasis is placed on the recent observations of the giant monopole resonance. Results from recent heavy-ion and pion inelastic scattering are discussed. 38 references

  14. Permanent multipole magnets with adjustable strength

    International Nuclear Information System (INIS)

    Halbach, K.

    1983-03-01

    Preceded by a short discussion of the motives for using permanent magnets in accelerators, a new type of permanent magnet for use in accelerators is presented. The basic design and most important properties of a quadrupole will be described that uses both steel and permanent magnet material. The field gradient produced by this magnet can be adjusted without changing any other aspect of the field produced by this quadrupole. The generalization of this concept to produce other multipole fields, or combination of multipole fields, will also be presented

  15. Stream lines for a pure multipole current distribution

    International Nuclear Information System (INIS)

    Gongora-T, A.

    1990-01-01

    We give an equation describing the electric current stream-lines on the surface of a sphere that generates a magnetic field which contains a single multipole component. The equation shows how to wind a coil in order to produce a pure multipole field and helps to give an intuitive grasp of how well existing traps approximate multipoles. (Author)

  16. Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method

    Science.gov (United States)

    Krishtal, A.; Van Alsenoy, C.; Geerlings, P.

    2014-05-01

    We present the finalized Buckingham-Hirshfeld method (BHD-DFT) for the evaluation of interaction energies of non-bonded dimers with Density Functional Theory (DFT). In the method, dispersion energies are evaluated from static multipole polarizabilities, obtained on-the-fly from Coupled Perturbed Kohn-Sham calculations and partitioned into diatomic contributions using the iterative Hirshfeld partitioning method. The dispersion energy expression is distributed over four atoms and has therefore a higher delocalized character compared to the standard pairwise expressions. Additionally, full multipolar polarizability tensors are used as opposed to effective polarizabilities, allowing to retain the anisotropic character at no additional computational cost. A density dependent damping function for the BLYP, PBE, BP86, B3LYP, and PBE0 functionals has been implemented, containing two global parameters which were fitted to interaction energies and geometries of a selected number of dimers using a bi-variate RMS fit. The method is benchmarked against the S22 and S66 data sets for equilibrium geometries and the S22x5 and S66x8 data sets for interaction energies around the equilibrium geometry. Best results are achieved using the B3LYP functional with mean average deviation values of 0.30 and 0.24 kcal/mol for the S22 and S66 data sets, respectively. This situates the BHD-DFT method among the best performing dispersion inclusive DFT methods. Effect of counterpoise correction on DFT energies is discussed.

  17. On multipole moments in general relativity

    International Nuclear Information System (INIS)

    Hoenselaers, C.

    1986-01-01

    In general situations, involving gravitational waves the question of multiple moments in general relativity restricts the author to stationary axisymmetric situations. Here it has been shown that multipole moments, a set of numbers defined at spatial infinity as far away from the source as possible, determine a solution of Einstein's equations uniquely. With the rather powerful methods for generating solutions one might hope to get solutions with predefined multipole moments. Before doing so, however, one needs an efficient algorithm for calculating the moments of a given solution. Chapter 2 deals with a conjecture pertaining to such a calculational procedure and shows it to be not true. There is another context in which multipole moments are important. Consider a system composed of several objects. To separate, if possible, the various parts of their interaction, one needs a definition for multipole moments of individual members of a many body system. In spite of the fact that there is no definition for individual moments, with the exception of mass and angular momentum, Chapter 3 shows what can be done for the double Kerr solution. The authors can identify various terms in he interaction of two aligned Kerr objects and show that gravitational spin-spin interaction is indeed proportional to the product of the angular momenta

  18. Vibrational polarizabilities of hydrogen-bonded water

    International Nuclear Information System (INIS)

    Torii, Hajime

    2013-01-01

    Highlights: ► Vibrational polarizabilities of hydrogen-bonded water are analyzed theoretically. ► Total vibrational polarizability is (at least) comparable to the electronic one. ► Molecular translations contribute to the vibrational polarizability below 300 cm −1 . ► Intermolecular charge fluxes along H bonds are induced by molecular translations. ► The results are discussed in relation to the observed dielectric properties. - Abstract: The vibrational polarizabilities and the related molecular properties of hydrogen-bonded water are analyzed theoretically, taking the case of (water) 30 clusters as an example case. It is shown that some off-diagonal dipole derivatives are large for the translations of incompletely hydrogen-bonded molecules, and this is reasonably explained by the scheme of intermolecular charge fluxes induced along hydrogen bonds. In total, because of these intermolecular charge fluxes, molecular translations give rise to the vibrational polarizability of 2.8–3.3 a 0 3 per molecule, which is as large as about 40% of the electronic polarizability, mainly in the frequency region below 300 cm −1 . Adding the contributions of the molecular rotations (librations) and the translation–rotation cross term, the total polarizability (electronic + vibrational) at ∼100 cm −1 is slightly larger than the double of that at >4000 cm −1 . The relation of these results to some observed time- and frequency-dependent dielectric properties of liquid water is briefly discussed

  19. Shining light on polarizable dark particles

    Energy Technology Data Exchange (ETDEWEB)

    Fichet, Sylvain [ICTP South American Institute for Fundamental Research, Instituto de Fisica Teorica, Sao Paulo State University,Rua Dr. Bento Teobaldo Ferraz 271, Bloco 2, Barra Funda (Brazil)

    2017-04-14

    We investigate the possibilities of searching for a self-conjugate polarizable particle in the self-interactions of light. We first observe that polarizability can arise either from the exchange of mediator states or as a consequence of the inner structure of the particle. To exemplify this second possibility we calculate the polarizability of a neutral bosonic open string, and find it is described only by dimension-8 operators. Focussing on the spin-0 case, we calculate the light-by-light scattering amplitudes induced by the dimension-6 and 8 polarizability operators. Performing a simulation of exclusive diphoton production with proton tagging at the LHC, we find that the imprint of the polarizable dark particle can be potentially detected at 5σ significance for mass and cutoff reaching values above the TeV scale, for √s=13 TeV and 300 fb{sup −1} of integrated luminosity. If the polarizable dark particle is stable, it can be a dark matter candidate, in which case we argue this exclusive diphoton search may complement the existing LHC searches for polarizable dark matter.

  20. Tunable multipole resonances in plasmonic crystals made by four-beam holographic lithography

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Y.; Li, X.; Zhang, X.; Prybolsky, S.; Shepard, G. D.; Strauf, S., E-mail: Strauf@stevens.edu [Department of Physics and Engineering Physics, Stevens Institute of Technology, Castle Point on the Hudson, Hoboken, New Jersey 07030 (United States)

    2016-02-01

    Plasmonic nanostructures confine light to sub-wavelength scales, resulting in drastically enhanced light-matter interactions. Recent interest has focused on controlled symmetry breaking to create higher-order multipole plasmonic modes that store electromagnetic energy more efficiently than dipole modes. Here we demonstrate that four-beam holographic lithography enables fabrication of large-area plasmonic crystals with near-field coupled plasmons as well as deliberately broken symmetry to sustain multipole modes and Fano-resonances. Compared with the spectrally broad dipole modes we demonstrate an order of magnitude improved Q-factors (Q = 21) when the quadrupole mode is activated. We further demonstrate continuous tuning of the Fano-resonances using the polarization state of the incident light beam. The demonstrated technique opens possibilities to extend the rich physics of multipole plasmonic modes to wafer-scale applications that demand low-cost and high-throughput.

  1. High magnetic field multipoles generated by superconductor magnetization within a set of nested superconducting correction coils

    International Nuclear Information System (INIS)

    Green, M.A.

    1990-04-01

    Correction elements in colliding beam accelerators such as the SSC can be the source of undesirable higher magnetic field multipoles due to magnetization of the superconductor within the corrector. Quadrupole and sextupole correctors located within the main dipole will produce sextupole and decapole due to magnetization of the superconductor within the correction coils. Lumped nested correction coils can produce a large number of skew and normal magnetization multipoles which may have an adverse effect on a stored beam at injection into a high energy colliding beam machine such as the SSC. 6 refs., 2 figs., 2 tabs

  2. Effects of Crab Cavities' Multipole Content in an Electron-Ion Collider

    International Nuclear Information System (INIS)

    Satogata, Todd J.; Morozov, Vasiliy; Delayen, Jean R.; Castillo, Alejandro

    2015-09-01

    The impact on the beam dynamics of the Medium Energy Electron-Ion Colider (MEIC) due to the multipole content of the 750 MHz crab cavity was studied using thin multipole elements for 6D phase space particle tracking in ELEGANT. Target values of the sextupole component for the cavity's field expansion were used to perform preliminary studies on the proton beam stability when compared to the case of pure dipole content of the rf kicks. Finally, important effects on the beam sizes due to non-linear components of the crab cavities' fields were identified, and some criteria for their future study were proposed.

  3. Effects of Crab Cavities' Multipole Content in an Electron-Ion Collider

    Energy Technology Data Exchange (ETDEWEB)

    Satogata, Todd J. [Jefferson Lab., Newport News, VA (United States); Morozov, Vasiliy [Jefferson Lab., Newport News, VA (United States); Delayen, Jean R. [Old Dominion Univ., Norfolk, VA (United States); Jefferson Lab., Newport News, VA (United States); Castillo, Alejandro [Old Dominion Univ., Norfolk, VA (United States)

    2015-09-01

    The impact on the beam dynamics of the Medium Energy Electron-Ion Colider (MEIC) due to the multipole content of the 750 MHz crab cavity was studied using thin multipole elements for 6D phase space particle tracking in ELEGANT. Target values of the sextupole component for the cavity’s field expansion were used to perform preliminary studies on the proton beam stability when compared to the case of pure dipole content of the rf kicks. Finally, important effects on the beam sizes due to non-linear components of the crab cavities’ fields were identified, and some criteria for their future study were proposed.

  4. Multipole Analysis of Circular Cylindircal Magnetic Systems

    Energy Technology Data Exchange (ETDEWEB)

    Selvaggi, Jerry P. [Rensselaer Polytechnic Inst., Troy, NY (United States)

    2005-12-01

    This thesis deals with an alternate method for computing the external magnetic field from a circular cylindrical magnetic source. The primary objective is to characterize the magnetic source in terms of its equivalent multipole distribution. This multipole distribution must be valid at points close to the cylindrical source and a spherical multipole expansion is ill-equipped to handle this problem; therefore a new method must be introduced. This method, based upon the free-space Green's function in cylindrical coordinates, is developed as an alternative to the more familiar spherical harmonic expansion. A family of special functions, called the toroidal functions or Q-functions, are found to exhibit the necessary properties for analyzing circular cylindrical geometries. In particular, the toroidal function of zeroth order, which comes from the integral formulation of the free-space Green's function in cylindrical coordinates, is employed to handle magnetic sources which exhibit circular cylindrical symmetry. The toroidal functions, also called Q-functions, are the weighting coefficients in a ''Fourier series-like'' expansion which represents the free-space Green's function. It is also called a toroidal expansion. This expansion can be directly employed in electrostatic, magnetostatic, and electrodynamic problems which exhibit cylindrical symmetry. Also, it is shown that they can be used as an alternative to the Elliptic integral formulation. In fact, anywhere that an Elliptic integral appears, one can replace it with its corresponding Q-function representation. A number of problems, using the toroidal expansion formulation, are analyzed and compared to existing known methods in order to validate the results. Also, the equivalent multipole distribution is found for most of the solved problems along with its corresponding physical interpretation. The main application is to characterize the external magnetic field due to a six

  5. Electric field enhanced hydrogen storage on polarizable materials substrates

    Science.gov (United States)

    Zhou, J.; Wang, Q.; Sun, Q.; Jena, P.; Chen, X. S.

    2010-01-01

    Using density functional theory, we show that an applied electric field can substantially improve the hydrogen storage properties of polarizable substrates. This new concept is demonstrated by adsorbing a layer of hydrogen molecules on a number of nanomaterials. When one layer of H2 molecules is adsorbed on a BN sheet, the binding energy per H2 molecule increases from 0.03 eV/H2 in the field-free case to 0.14 eV/H2 in the presence of an electric field of 0.045 a.u. The corresponding gravimetric density of 7.5 wt% is consistent with the 6 wt% system target set by Department of Energy for 2010. The strength of the electric field can be reduced if the substrate is more polarizable. For example, a hydrogen adsorption energy of 0.14 eV/H2 can be achieved by applying an electric field of 0.03 a.u. on an AlN substrate, 0.006 a.u. on a silsesquioxane molecule, and 0.007 a.u. on a silsesquioxane sheet. Thus, application of an electric field to a polarizable substrate provides a novel way to store hydrogen; once the applied electric field is removed, the stored H2 molecules can be easily released, thus making storage reversible with fast kinetics. In addition, we show that materials with rich low-coordinated nonmetal anions are highly polarizable and can serve as a guide in the design of new hydrogen storage materials. PMID:20133647

  6. Real-space quadrature: A convenient, efficient representation for multipole expansions

    International Nuclear Information System (INIS)

    Rogers, David M.

    2015-01-01

    Multipoles are central to the theory and modeling of polarizable and nonpolarizable molecular electrostatics. This has made a representation in terms of point charges a highly sought after goal, since rotation of multipoles is a bottleneck in molecular dynamics implementations. All known point charge representations are orders of magnitude less efficient than spherical harmonics due to either using too many fixed charge locations or due to nonlinear fitting of fewer charge locations. We present the first complete solution to this problem—completely replacing spherical harmonic basis functions by a dramatically simpler set of weights associated to fixed, discrete points on a sphere. This representation is shown to be space optimal. It reduces the spherical harmonic decomposition of Poisson’s operator to pairwise summations over the point set. As a corollary, we also shows exact quadrature-based formulas for contraction over trace-free supersymmetric 3D tensors. Moreover, multiplication of spherical harmonic basis functions translates to a direct product in this representation

  7. Dynamic polarizability of a complex atom in strong laser fields

    International Nuclear Information System (INIS)

    Rapoport, L.P.; Klinskikh, A.F.; Mordvinov, V.V.

    1997-01-01

    An asymptotic expansion of the dynamic polarizability of a complex atom in a strong circularly polarized light field is found for the case of high frequencies. The self-consistent approximation of the Hartree-Fock type for the ''atom+field'' system is developed, within the framework of which a numerical calculation of the dynamic polarizability of Ne, Kr, and Ar atoms in a strong radiation field is performed. The strong field effect is shown to manifest itself not only in a change of the energy spectrum and the character of behavior of the wave functions of atomic electrons, but also in a modification of the one-electron self-consistent potential for the atom in the field

  8. On the Fly Doppler Broadening Using Multipole Representation

    International Nuclear Information System (INIS)

    Khassenov, Azamat; Choi, Sooyoung; Lee, Deokjung

    2015-01-01

    On the Fly Doppler broadening is the technique to avoid pre-generation of the microscopic cross section, in other words, reduce the amount of storage. Currently, there are different types of formalisms used by NJOY code to generate reaction cross section and accomplish its Doppler broadening. Single-Level Breit-Wigner (SLBW) formalism is limited to well-separated resonances, in other words, it does not consider interference between energy levels. Multi-Level Breit- Wigner formalism (MLBW) was tested as the candidate for the cross section generation in the Monte Carlo code, which is under development in UNIST. According to the results, MLBW method requires huge amount of computational time to produce cross section at certain energy point. Reich-Moore (RM) technique can generate only 0K cross section, which means that it cannot produce broaden cross section directly from resonance parameters. The first step was to convert resonance parameters given in nuclear data file into multipoles. MPR shows very high potential to be used as the formalism in the on-the-fly Doppler broadening module of MCS. One of the main reasons is that comparison of the time cost shown in Table IV supports application of multipole representation

  9. Enhanced polarizability of aromatic molecules placed in the vicinity of silver clusters

    International Nuclear Information System (INIS)

    Mayer, A; Schatz, G C

    2009-01-01

    We use a charge-dipole interaction model to study the polarizability of aromatic molecules that are placed between two silver clusters. In particular we examine the enhancement in polarizability induced by the clusters at plasmon-like resonant frequencies of the cluster-molecule-cluster system. The model used for these simulations relies on representation of the atoms by both a net electric charge and a dipole. By relating the time variation of the atomic charges to the currents that flow through the bonds of the structures considered, a least-action principle can be formulated that enables the atomic charges and dipoles to be determined. We consider benzene, naphthalene and anthracene for this study, comparing the polarizability of these aromatic molecules when placed in the middle between two Ag 120 clusters, with their polarizability as isolated molecules. We find that the polarizability of these molecules is enhanced by the clusters, and this increases the electromagnetic coupling between the two clusters. This results in significant red-shifting (by up to 0.8 eV) of the lowest energy optical transition in the cluster-molecule-cluster system compared to plasmon-like excitation in the cluster-cluster system. The resulting resonant polarizability enhancement leads to an electromagnetic enhancement in surface-enhanced Raman scattering of over 10 6 .

  10. Magnetic X-ray measurements using the elliptical multipole wiggler

    International Nuclear Information System (INIS)

    Montano, P. A.; Li, Y.; Beno, M. A.; Jennings, G.; Kimball, C. W.

    1999-01-01

    The EMW at the BESSRC beam lines at the APS provides high photon flux at high energies with the capability of producing circular polarization on axis. The authors observe a high degree of circularly polarized x-rays at such energies. The polarization and frequency tunability of the elliptical multipole wiggler (EMW) is an ideal source for many magnetic measurements from X-ray Magnetic Circular Dichroism (XMCD) to Compton scattering experiments. They performed Compton scattering measurements to determine the polarization and photon flux at the sample as a function of the deflection parameters K y and K x . They used for their measurements a Si (220) Laue monochromator providing simultaneous photon energies at 50 keV, 100 keV and 150 keV. Magnetic Compton Profiles were determined by either switching the magnet polarity or the photon helicity. The results obtained using Fe(110) single crystals were very similar

  11. Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model

    International Nuclear Information System (INIS)

    Ayala, Regla; Martinez, Jose M.; Pappalardo, Rafael R.; Sanchez Marcos, Enrique

    2004-01-01

    The aim of this work is to compute the stabilization energy E stab (n) of [X(H 2 O) n ] - (X≡F, Br, and I for n=1-60) clusters from Monte Carlo simulations using first-principles ab initio potentials. Stabilization energy of [X(H 2 O) n ] - clusters is defined as the difference between the vertical photodeachment energy of the cluster and the electron affinity of the isolated halide. On one hand, a study about the relation between cluster structure and the E stab (n) value, as well as the dependence of the latter with temperature is performed, on the other hand, a test on the reliability of our recently developed first-principles halide ion-water interaction potentials is carried out. Two different approximations were applied: (1) the Koopmans' theorem and (2) calculation of the difference between the interaction energy of [X(H 2 O) n ] - and [X(H 2 O) n ] clusters using the same ab initio interaction potentials. The developed methodology allows for using the same interaction potentials in the case of the ionic and neutral clusters with the proviso that the charge of the halide anion was switched off in the latter. That is, no specific parametrization of the interaction potentials to fit the magnitude under study was done. The good agreement between our predicted E stab (n) and experimental data allows us to validate the first-principles interaction potentials developed elsewhere and used in this study, and supports the fact that this magnitude is mainly determined by electrostatic factors, which can be described by our interaction potentials. No relation between the value of E stab (n) and the structure of clusters has been found. The diversity of E stab (n) values found for different clusters with similar interaction energy indicates the need for statistical information to properly estimate the stabilization energy of the halide anions. The effect of temperature in the prediction of the E stab (n) is not significant as long as it was high enough to avoid

  12. Time reversal violating nuclear polarizability and atomic electric dipole moment

    International Nuclear Information System (INIS)

    Ginges, J.S.M.; Flambaum, V.V.; Mititelu, G.

    2000-01-01

    Full text: We propose a nuclear mechanism which can induce an atomic electric dipole moment (EDM). The interaction of external electric E and magnetic H fields with nuclear electric and magnetic dipole moments, d and ,u, gives rise to an energy shift, U= -β ik E i H k , where β ik is the nuclear polarizability. Parity and time invariance violating (P,T-odd) nuclear forces generate a mixed P,T-odd nuclear polarizability, whereψ 0 and ψ n are P,T-odd perturbed ground and excited nuclear states, respectively. In the case of a heavy spherical nucleus with a single unpaired nucleon, the perturbed wavefunctions are U = -β ik E i H k , where ξis a constant proportional to the strength of the nuclear P,T-odd interaction, σ is the nuclear spin operator, and ψ n is an unperturbed wavefunction. There are both scalar and tensor contributions to the nuclear P,T-odd polarizability. An atomic EDM is induced by the interaction of the fields of an unpaired electron in an atom with the P,T-odd perturbed atomic nucleus. An estimate for the value of this EDM has been made. The measurements of atomic EDMs can provide information about P,T-odd nuclear forces and test models of CP-violation

  13. Comparison of Multipole Stimulus Configurations With Respect to Loudness and Spread of Excitation.

    Science.gov (United States)

    Vellinga, Dirk; Briaire, Jeroen Johannes; van Meenen, David Michael Paul; Frijns, Johannes Hubertus Maria

    Current spread is a substantial limitation of speech coding strategies in cochlear implants. Multipoles have the potential to reduce current spread and thus generate more discriminable pitch percepts. The difficulty with multipoles is reaching sufficient loudness. The primary goal was to compare the loudness characteristics and spread of excitation (SOE) of three types of phased array stimulation, a novel multipole, with three more conventional configurations. Fifteen postlingually deafened cochlear implant users performed psychophysical experiments addressing SOE, loudness scaling, loudness threshold, loudness balancing, and loudness discrimination. Partial tripolar stimulation (pTP, σ = 0.75), TP, phased array with 16 (PA16) electrodes, and restricted phased array with five (PA5) and three (PA3) electrodes was compared with a reference monopolar stimulus. Despite a similar loudness growth function, there were considerable differences in current expenditure. The most energy efficient multipole was the pTP, followed by PA16 and PA5/PA3. TP clearly stood out as the least efficient one. Although the electric dynamic range was larger with multipolar configurations, the number of discriminable steps in loudness was not significantly increased. The SOE experiment could not demonstrate any difference between the stimulation strategies. The loudness characteristics all five multipolar configurations tested are similar. Because of their higher energy efficiency, pTP and PA16 are the most favorable candidates for future testing in clinical speech coding strategies.

  14. Giant resonance of electrical multipole from droplet model

    International Nuclear Information System (INIS)

    Tauhata, L.

    1984-01-01

    The formalism of the electrical multipole resonance developed from the Droplet nuclear model is presented. It combines the approaches of Goldhaber-Teller (GT) and Steinwedel-Jensen (SJ) and it shows the relative contribution of Coulomb, superficial and neutron excess energies. It also discusses the calculation of half-width. The model evaluates correctly the resonance energies as a function of nuclear mass and allows, through the Mixture Index, the prediction of the complementary participation of modes SJ and GT in the giant nuclear resonance. Values of the mixture index, for each multipolarity, reproduce well the form factors obtained from experiments of charged particle inelastic scattering. The formalism presented for the calculation of the half-width gives a macroscopic description of the friction mechanism. The establishment of the macroscopic structure of the Dissipation Function is used as a reference in the comparison of microscopic calculations. (Author) [pt

  15. Charged pions polarizability measurement at COMPASS

    CERN Document Server

    Guskov, A

    2010-01-01

    The pion electromagnetic structure can be probed in $\\pi^{−}+(A,Z)\\rightarrow\\pi^{-}+(A,Z)+\\gamma$ Compton scattering in inverse kinematics (Primakoff reaction) and described by the electric $(\\alpha_{\\pi})$ and the magnetic $(\\beta_{\\pi})$ polarizabilities that depend on the rigidity of pion’s internal structure as a composite particle. Values for pion polarizabilities can be extracted from the comparison of the differential cross section for scattering of point-like pions with the measured cross section. The opportunity to measure pion polarizability via the Primakoff reaction at the COMPASS experiment was studied with $a$ $\\pi^{-}$ beam of 190 GeV during pilot run 2004. The obtained results were used for preparation of the new data taking which was performed in 2009.

  16. 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)

  17. Planar permanent magnet multipoles: Measurements and configurations

    International Nuclear Information System (INIS)

    Cremer, T.; Tatchyn, R.

    1995-05-01

    Biplanar arrays of N rectangular permanent magnet (PM) blocks can be used to generate high quality N-pole fields in close proximity to the array axis. In applications featuring small-diameter charged particle beams, N-poles of adequate quality can be realized at relatively low cost using small volumes of PM material. In this paper we report on recent measurements performed on planar PM multipoles, and discuss techniques for improving the field quality of such devices at distances appreciably far away from the axis. Applications to hybrid/PM insertion device designs for linac-driven Free Electron Laser (FEL) operation in the x-ray range are described

  18. Quantum mechanical determination of atomic polarizabilities of ionic liquids.

    Science.gov (United States)

    Heid, Esther; Szabadi, András; Schröder, Christian

    2018-04-25

    The distribution of a molecule's polarizability to individual atomic sites is inevitable to develop accurate polarizable force fields. We present the direct quantum mechanical calculation of atomic polarizabilities of 27 common ionic liquids. The method is superior to previously published distribution routines based on large databases of the molecular polarizability, and enables the correct description of any ionic liquid and its peculiarities within the quantum mechanical framework.

  19. Multipole giant resonances of 12C nucleus electro excitation in intermediate coupling model

    International Nuclear Information System (INIS)

    Goncharova, N.G.; Zhivopistsev, F.A.

    1977-01-01

    Multipole giant resonances in 12 C electroexcitation are considered using the shell model with coupling. Cross sections are calculated for the states of 1 - , 2 - , 3 - , 4 - , at T=1. The distributions of the transverse form factor at transferred momenta equal to q approximately 0.75, 1.04, 1.22 and 1.56 Fm -1 and the longitudinal form factor for q = 0.75, 1.04, 1.56 Fm -1 are presented. For the excitation energies in the range from 18 to 28 MeV positive-parity states have a small contribution in the cross section. The distribution of the total form factor in the excitation energies is given. It is concluded that the multipole giant resonances of anomalous parity levels calculated within the interatomic-coupling shell model show a satisfactorily close agreement with the behavior of experimental form factors in the excitation energy range from 18 to 28 MeV

  20. Multipole stack for the 4 rings of the PS Booster

    CERN Multimedia

    CERN PhotoLab

    1976-01-01

    The PS Booster (originally 800 MeV, now 1.4 GeV) saw first beam in 1972, routine operation began in 1973. The strive for ever higher intensities required the addition of multipoles. Manufacture of 8 stacks of multipoles was launched in 1974, for installation in 1976. For details, see 7511120X.

  1. On the polarizability dyadics of electrically small, convex objects

    Science.gov (United States)

    Lakhtakia, Akhlesh

    1993-11-01

    This communication on the polarizability dyadics of electrically small objects of convex shapes has been prompted by a recent paper published by Sihvola and Lindell on the polarizability dyadic of an electrically gyrotropic sphere. A mini-review of recent work on polarizability dyadics is appended.

  2. Multipole Stack for the 800 MeV PS Booster

    CERN Multimedia

    1975-01-01

    The 800 MeV PS Booster had seen first beam in its 4 superposed rings in 1972, routine operation began in 1973. In the strive for ever higher beam intensities, the need for additional multipole lenses became evident. After detailed studies, the manufacture of 8 stacks of multipoles was launched in 1974. Each stack consists of 4 superposed multipoles and each multipole has 4 concentric shells. From the innermost to the outermost shell, Type A contains octupole, skew-octupole, sextupole, skew-sextupole. Type B contains skew-octupole, skew-sextupole, vertical dipole, horizontal dipole. Completion of installation in 1976 opened the way to higher beam intensities. M. Battiaz is seen here with a multipole stack and its many electrical connections.

  3. A multipole acceptability criterion for electronic structure theory

    International Nuclear Information System (INIS)

    Schwegler, E.; Challacombe, M.; Head-Gordon, M.

    1998-01-01

    Accurate and computationally inexpensive estimates of multipole expansion errors are crucial to the success of several fast electronic structure methods. In this paper, a new nonempirical multipole acceptability criterion is described that is directly applicable to expansions of high order moments. Several model calculations typical of electronic structure theory are presented to demonstrate its performance. For cases involving small translation distances, accuracies are increased by up to five orders of magnitude over an empirical criterion. The new multipole acceptance criterion is on average within an order of magnitude of the exact expansion error. Use of the multipole acceptance criterion in hierarchical multipole based methods as well as in traditional electronic structure methods is discussed. copyright 1998 American Institute of Physics

  4. Tracer dispersion in planar multipole flows

    International Nuclear Information System (INIS)

    Koplik, J.; Redner, S.; Hinch, E.J.

    1994-01-01

    We study the motion of passive Brownian tracer particles in steady two-dimensional potential flows between sources and sinks. Our primary focus is understanding the long-time properties of the transit time probability distribution for the tracer to reach the sink p(t) and the influence of the flow geometry on this probability. A variety of illustrative case studies is considered. For radial potential flow in an annular region, competition between convection and diffusion leads to nonuniversal decay of the transit time probability. Dipolar and higher multipole flows are found to exhibit generic features, such as a power-law decay in p(t) with an exponent determined by the multipole moment, an exponential cutoff related to stagnation points, and a ''shoulder'' in p(t) that is related to reflection from the system boundaries. For spatially extended sinks, it is also shown that the spatial distribution of the collected tracer is independent of the overall magnitude of the flow field and that p(t) decays as a power law with a geometry-dependent exponent. Our results may offer the possibility of using tracer measurements to characterize the flow geometry of porous media

  5. Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.

    Science.gov (United States)

    Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F; Harger, Matthew; Torabifard, Hedieh; Cisneros, G Andrés; Schnieders, Michael J; Gresh, Nohad; Maday, Yvon; Ren, Pengyu Y; Ponder, Jay W; Piquemal, Jean-Philip

    2018-01-28

    We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics. Tinker-HP is an evolution of the popular Tinker package code that conserves its simplicity of use and its reference double precision implementation for CPUs. Grounded on interdisciplinary efforts with applied mathematics, Tinker-HP allows for long polarizable MD simulations on large systems up to millions of atoms. We detail in the paper the newly developed extension of massively parallel 3D spatial decomposition to point dipole polarizable models as well as their coupling to efficient Krylov iterative and non-iterative polarization solvers. The design of the code allows the use of various computer systems ranging from laboratory workstations to modern petascale supercomputers with thousands of cores. Tinker-HP proposes therefore the first high-performance scalable CPU computing environment for the development of next generation point dipole PFFs and for production simulations. Strategies linking Tinker-HP to Quantum Mechanics (QM) in the framework of multiscale polarizable self-consistent QM/MD simulations are also provided. The possibilities, performances and scalability of the software are demonstrated via benchmarks calculations using the polarizable AMOEBA force field on systems ranging from large water boxes of increasing size and ionic liquids to (very) large biosystems encompassing several proteins as well as the complete satellite tobacco mosaic virus and ribosome structures. For small systems, Tinker-HP appears to be competitive with the Tinker-OpenMM GPU implementation of Tinker. As the system size grows, Tinker-HP remains operational thanks to its access to distributed memory and takes advantage of its new algorithmic enabling for stable long timescale polarizable simulations. Overall, a several thousand-fold acceleration over

  6. Pion polarizability in a chiral quark model

    International Nuclear Information System (INIS)

    Ebert, D.; Volkov, M.K.

    1981-01-01

    The pion polarizability is calculated in a chiral meson-quark model at the one-loop level. The results are in complete agreement with earlier ones obtained within a chiral meson-baryon theory. A critical discussion of a recent paper by Llanta and Tarrach is given. (orig.)

  7. Pion polarizability in a chiral quark model

    International Nuclear Information System (INIS)

    Volkov, M.K.; Ehbert, D.

    1980-01-01

    The pion polarizability is calculated in a chiral meson-quark model at the one-loop level. The results are in complete agreement with earlier ones obtained within a chiral meson-baryon theory. A critical discussion of a recent paper by Lanta and Tarrach is given. The results of the paper give evidence to the nonlinear chiral Lagrangian favour

  8. Pion polarizability in a chiral quark model

    International Nuclear Information System (INIS)

    Volkov, M.K.; Ehbert, D.

    1981-01-01

    The pion polarizability is calculated in a chiral meson- quark model at the one-loop level. The results are in complete agreement with earlier ones obtained within a chiral meson-baryon theory. A critical discussion of a recent paper by Llanta and Tarrach is given [ru

  9. Pion polarizability in a chiral quark model

    International Nuclear Information System (INIS)

    Volkov, M.K.; Ebert, D.

    1981-01-01

    It is shown that the pion polarizability calculated in a chiral model with quark loops agrees exactly with the analogous quantity found in a chiral meson-baryon model. The results of a paper by Llanta and Tarrach are discussed critically

  10. The polarizable embedding coupled cluster method

    DEFF Research Database (Denmark)

    Sneskov, Kristian; Schwabe, Tobias; Kongsted, Jacob

    2011-01-01

    We formulate a new combined quantum mechanics/molecular mechanics (QM/MM) method based on a self-consistent polarizable embedding (PE) scheme. For the description of the QM region, we apply the popular coupled cluster (CC) method detailing the inclusion of electrostatic and polarization effects...

  11. Hadron electric polarizability from lattice QCD

    Science.gov (United States)

    Alexandru, Andrei

    2017-09-01

    Electromagnetic polarizabilities are important parameters for hadron structure, describing the response of the charge and current distributions inside the hadron to an external electromagnetic field. For most hadrons these quantities are poorly constrained experimentally since they can only be measured indirectly. Lattice QCD can be used to compute these quantities directly in terms of quark and gluons degrees of freedom, using the background field method. We present results for the neutron electric polarizability for two different quark masses, light enough to connect to chiral perturbation theory. These are currently the lightest quark masses used in polarizability studies. For each pion mass we compute the polarizability at four different volumes and perform an infinite volume extrapolation. We also discuss the effect of turning on the coupling between the background field and the sea quarks. A.A. is supported in part by the National Science Foundation CAREER Grant PHY-1151648 and by U.S. DOE Grant No. DE-FG02-95ER40907.

  12. Polarizable Density Embedding Coupled Cluster Method

    DEFF Research Database (Denmark)

    Hršak, Dalibor; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

    2018-01-01

    by an embedding potential consisting of a set of fragment densities obtained from calculations on isolated fragments with a quantum-chemistry method such as Hartree-Fock (HF) or Kohn-Sham density functional theory (KS-DFT) and dressed with a set of atom-centered anisotropic dipole-dipole polarizabilities...

  13. K$_{-}$ and K$_{-}$ polarizability from kaonic atoms

    CERN Document Server

    Backenstoss, Gerhard; Bergström, I; Bunaciu, T; Egger, J; Hagelberg, R; Hultberg, S; Koch, H; Lynen, Y; Ritter, H G; Schwitter, A; Tauscher, L

    1973-01-01

    The K/sup -/ mass was determined from kaonic atomic X-rays from Au and Ba to be 493.691+or-0.040 MeV. An upper limit for the polarizability of the K/sup -/ was found to be 0.020 fm/sup 3/ at 90% confidence. (18 refs).

  14. Polarizability tensor and Kramers-Heisenberg induction

    NARCIS (Netherlands)

    Wijers, Christianus M.J.

    2004-01-01

    A general expression for the semiclassical, nonrelativistic linear polarizability of an arbitrary volume element V has been derived in the long wavelength approximation. The derivation starts from the expectation value of the dipole strength, as in the original Kramers-Heisenberg paper about optical

  15. Investigation of Compton effect on π-meson and charged pion polarizability

    International Nuclear Information System (INIS)

    Antipov, Yu.M.; Batarin, V.A.; Bezzubov, V.A.

    1986-01-01

    The results of an experiment aimed at the study of the 40 GeV/c pion radiative scattering on nuclei at small momentum transfers are presented. Compton effect on the pion was investigated and the charged pion polarizability was measured. The pion Compton-effect cross section dependence on the incident photon energy ω' 1 (rest pion frame) was measured in the 100 - 600 MeV range. The polarizability of charged pion from the analysis of Compton-effect events has been found to be β π =-α π =(-6.9 ± 1.4 stat. ± 1.2 syst. )x10 -43 cm 3 and the sun of pion electrical α π and magnetic β π polarizability has been estimated to be in agreement with theoretical predictions: α π +β π ≅ 0

  16. Polarizabilities of Ba and Ba2: Comparison of molecular beam experiments with relativistic quantum chemistry

    International Nuclear Information System (INIS)

    Schaefer, Sascha; Mehring, Max; Schaefer, Rolf; Schwerdtfeger, Peter

    2007-01-01

    The dielectric response to an inhomogeneous electric field has been investigated for Ba and Ba 2 within a molecular beam experiment. The ratio of the polarizabilities per atom of Ba 2 and Ba is determined to be 1.30±0.13. The experimental result is compared to a high level ab initio quantum chemical coupled cluster calculation with an energy-consistent scalar relativistic small-core pseudopotential for Ba. For the barium atom a polarizability of 40.82 A 3 is obtained and the isotropic value of the polarizability calculated for Ba 2 is 97.88 A 3 , which is in good agreement with the experimental results, demonstrating that a quantitative understanding of the interaction between two closed-shell heavy element metal atoms has been achieved

  17. Comparison of self-consistent calculations of the static polarizability of atoms and molecules

    International Nuclear Information System (INIS)

    Moullet, I.; Martins, J.L.

    1990-01-01

    The static dipole polarizabilities and other ground-state properties of H, H 2 , He, Na, and Na 2 are calculated using five different self-consistent schemes: Hartree--Fock, local spin density approximation, Hartree--Fock plus local density correlation, self-interaction-corrected local spin density approximation, and Hartree--Fock plus self-interaction-corrected local density correlation. The inclusion of the self-interaction corrected local spin density approximation in the Hartree--Fock method improves dramatically the calculated dissociation energies of molecules but has a small effect on the calculated polarizabilities. Correcting the local spin density calculations for self-interaction effects improves the calculated polarizability in the cases where the local spin density results are mediocre, and has only a small effect in the cases where the local spin density values are in reasonable agreement with experiment

  18. Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model

    DEFF Research Database (Denmark)

    Hrsak, Dalibor; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

    2017-01-01

    Embedding techniques in combination with response theory represent a successful approach to calculate molecular properties and excited states in large molecular systems such as solutions and proteins. Recently, the polarizable embedding model has been extended by introducing explicit electronic...... densities of the molecules in the nearest environment, resulting in the polarizable density embedding (PDE) model. This improvement provides a better description of the intermolecular interactions at short distances. However, the electronic densities of the environment molecules are calculated in isolation...... interaction energies calculated on the basis of full quantum-mechanical calculations. The obtained optimal factors are used in PDE calculations of various ground- and excited-state properties of molecules embedded in solvents described as polarizable environments. © 2017 Wiley Periodicals, Inc....

  19. Effect of substituents on polarizability and hyperpolarizability values of benzimidazole metal complexes

    Energy Technology Data Exchange (ETDEWEB)

    Praveen, P. A.; Babu, R. Ramesh, E-mail: rampap2k@yahoo.co.in [Crystal Growth and Thin films Laboratory, Department of Physics, Bharathidasan University, Tiruchirappalli - 620 024, Tamilnadu (India)

    2016-05-23

    In this report, the polarizability and first and second order hyperpolarizability values of bis benzimidazole Zn(II)-2R and bis benzimidazole Cd(II)-2R complexes, with different electron donating moieties R (R= Cl, Br, I, Acetate) were calculated using time dependent Hartree-Fock (TDHF) formalism embedded in MOPAC2012 package. Further the role of substituents on polarizability and hyperpolarizability values is investigated for the first time by analyzing the frontier molecular orbitals of the complexes with respect to the electronegativity of the substituents. It is found that the increase in electronegativity of the substituents correspondingly increases the energy gap of the molecules, which in turn reduces the polarizability values of both Zn and Cd benzimidazole complexes. Similarly, increase in electronegativity reduces the electric quadrupole moments of both the metal complexes, which in turn reduces the hyperpolarizability values.

  20. Dinamical polarizability of highly excited hydrogen-like states

    International Nuclear Information System (INIS)

    Delone, N.B.; Krajnov, V.P.

    1982-01-01

    Analytic expressions are derived for the dynamic polarizability of highly excited hydrogen-like atomic states. It is shown that in the composite matrix element which determines the dynamic polarizability there is a strong compensation of the terms as a result of which the resulting magnitude of the dynamic polarizability is quasiclasically small compared to the individual terms of the composite matrix. It is concluded that the resonance behaviour of the dynamic polarizability of highly excited states differs significantly from the resonance behaviour of the polarizability for the ground and low-lying atomic states. The static limit and high-frequency limit of on electromagnetic field are considered

  1. Collision-induced polarizabilities of inert gas atoms

    International Nuclear Information System (INIS)

    Clarke, K.L.; Madden, P.A.; Buckingham, A.D.

    1978-01-01

    The use of polarizability densities to calculate collision-induced polarizabilities is investigated. One method for computing polarizabilities of inert gas diatoms employs atomic polarizability densities from finite-field Hartree-Fock calculations, together with classical equations for the polarization of dielectrics. It is shown that this model gives inaccurate values for both the local fields and the local response to non-uniform fields. An alternative method incorporating the same physical effects is used to compute the pair polarizabilities to first order in the interatomic interaction. To first order the pair contribution to the trace of the polarizability is negative at short range. The calculated anisotropy does not differ significantly from the DID value, whereas the polarizability density calculation gives a substantial reduction in the anisotropy. (author)

  2. Poloidal ohmic heating in a multipole

    International Nuclear Information System (INIS)

    Holly, D.J.; Prager, S.C.; Sprott, J.C.

    1982-07-01

    The feasibility of using poloidal currents to heat plasmas confined by a multipole field has been examined experimentally in Tokapole II, operating the machine as a toroidal octupole. The plasma resistivity ranges from Spitzer to about 1500 times Spitzer resistivity, as predicted by mirror-enhanced resistivity theory. This allows large powers (approx. 2 MW) to be coupled to the plasma at modest current levels. However, the confinement time is reduced by the heating, apparently due to a combination of the input power location (near the walls of the vacuum tank) and fluctuation-enhanced transport. Current-driven drift instabilities and resistive MHD instabilities appear to be the most likely causes for the fluctuations

  3. Dipole-sheet multipole magnets for accelerators

    International Nuclear Information System (INIS)

    Walstrom, P.L.

    1993-01-01

    The dipole-sheet formalism can be used to describe both cylindrical current-sheet multipole magnets and cylindrical-bore magnets made up of permanent magnet blocks. For current sheets, the formalism provides a natural way of finding a finite set of turns that approximate a continuous distribution. The formalism is especially useful In accelerator applications where large-bore, short, high-field-quality magnets that are dominated by fringe fields are needed. A further advantage of the approach is that in systems with either open or cylindrically symmetric magnetic boundaries, analytical expressions for the three-dimensional fields that are suitable for rapid numerical evaluation can be derived. This development is described in some detail. Also, recent developments in higher-order particle-beam optics codes based on the formalism are described briefly

  4. Multipole superconducting electric motors for ship propulsion

    International Nuclear Information System (INIS)

    Thullen, P.; Keim, T.A.; Minervini, J.V.

    1975-01-01

    While a great deal of attention has been paid to two-pole superconducting synchronous machines, very little analysis of low speed, multipole superconducting synchronous machines has been done. Such machines may prove desirable as drive motors in ship drive systems. Results are presented of an analysis which assumes a motor of sufficient size that the airgap may be considered to be flat. A power output expression is given which shows the effects of machine geometry and superconductor characteristics on machine size. Based on this expression, a 40,000 hp 120 rpm motor is sized, and the resulting machine is compared with a conventional ship drive motor. The comparison illustrates possible size reductions through the application of superconductivity

  5. Multipole analysis in the radiation field for linearized f (R ) gravity with irreducible Cartesian tensors

    Science.gov (United States)

    Wu, Bofeng; Huang, Chao-Guang

    2018-04-01

    The 1 /r expansion in the distance to the source is applied to the linearized f (R ) gravity, and its multipole expansion in the radiation field with irreducible Cartesian tensors is presented. Then, the energy, momentum, and angular momentum in the gravitational waves are provided for linearized f (R ) gravity. All of these results have two parts, which are associated with the tensor part and the scalar part in the multipole expansion of linearized f (R ) gravity, respectively. The former is the same as that in General Relativity, and the latter, as the correction to the result in General Relativity, is caused by the massive scalar degree of freedom and plays an important role in distinguishing General Relativity and f (R ) gravity.

  6. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

    Energy Technology Data Exchange (ETDEWEB)

    Zope, Rajendra R., E-mail: rzope@utep.edu; Baruah, Tunna [Department of Physics, The University of Texas at El Paso, El Paso, Texas 79958 (United States); Computational Science Program, The University of Texas at El Paso, El Paso, Texas 79958 (United States); Bhusal, Shusil; Basurto, Luis [Department of Physics, The University of Texas at El Paso, El Paso, Texas 79958 (United States); Jackson, Koblar [Physics Department and Science of Advanced Materials Ph.D. Program, Central Michigan University, Mt. Pleasant, Michigan 48859 (United States)

    2015-08-28

    We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encapsulated clusters and behave like Faraday cages. The polarizability of endohedral fullerenes is slightly smaller than the polarizability of the corresponding bare carbon fullerenes. The application of the site specific polarizabilities to C{sub 60}@C{sub 240} and C{sub 60}@C{sub 180} onions shows that, compared to the polarizability of isolated C{sub 60} fullerene, the encapsulation of the C{sub 60} in C{sub 240} and C{sub 180} fullerenes reduces its polarizability by 75% and 83%, respectively. The differences in the polarizability of C{sub 60} in the two onions is a result of differences in the bonding (intershell electron transfer), fullerene shell relaxations, and intershell separations. The site specific analysis further shows that the outer atoms in a fullerene shell contribute most to the fullerene polarizability.

  7. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

    International Nuclear Information System (INIS)

    Zope, Rajendra R.; Baruah, Tunna; Bhusal, Shusil; Basurto, Luis; Jackson, Koblar

    2015-01-01

    We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encapsulated clusters and behave like Faraday cages. The polarizability of endohedral fullerenes is slightly smaller than the polarizability of the corresponding bare carbon fullerenes. The application of the site specific polarizabilities to C 60 @C 240 and C 60 @C 180 onions shows that, compared to the polarizability of isolated C 60 fullerene, the encapsulation of the C 60 in C 240 and C 180 fullerenes reduces its polarizability by 75% and 83%, respectively. The differences in the polarizability of C 60 in the two onions is a result of differences in the bonding (intershell electron transfer), fullerene shell relaxations, and intershell separations. The site specific analysis further shows that the outer atoms in a fullerene shell contribute most to the fullerene polarizability

  8. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

    Science.gov (United States)

    Zope, Rajendra R.; Bhusal, Shusil; Basurto, Luis; Baruah, Tunna; Jackson, Koblar

    2015-08-01

    We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encapsulated clusters and behave like Faraday cages. The polarizability of endohedral fullerenes is slightly smaller than the polarizability of the corresponding bare carbon fullerenes. The application of the site specific polarizabilities to C60@C240 and C60@C180 onions shows that, compared to the polarizability of isolated C60 fullerene, the encapsulation of the C60 in C240 and C180 fullerenes reduces its polarizability by 75% and 83%, respectively. The differences in the polarizability of C60 in the two onions is a result of differences in the bonding (intershell electron transfer), fullerene shell relaxations, and intershell separations. The site specific analysis further shows that the outer atoms in a fullerene shell contribute most to the fullerene polarizability.

  9. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

    International Nuclear Information System (INIS)

    Pyzer-Knapp, Edward O.; Thompson, Hugh P. G.; Day, Graeme M.

    2016-01-01

    An empirically parameterized intermolecular force field is developed for crystal structure modelling and prediction. The model is optimized for use with an atomic multipole description of electrostatic interactions. We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%

  10. Polarizabilities of the beryllium clock transition

    International Nuclear Information System (INIS)

    Mitroy, J.

    2010-01-01

    The polarizabilities of the three lowest states of the beryllium atom are determined from a large basis configuration interaction calculation. The polarizabilities of the 2s 2 1 S e ground state (37.73a 0 3 ) and the 2s2p 3 P 0 o metastable state (39.04a 0 3 ) are found to be very similar in size and magnitude. This leads to an anomalously small blackbody radiation shift at 300 K of -0.018(4) Hz for the 2s 2 1 S e -2s2p 3 P 0 o clock transition. Magic wavelengths for simultaneous trapping of the ground and metastable states are also computed.

  11. Polarizability of a crystal with impurities

    International Nuclear Information System (INIS)

    Goettig, S.

    1985-09-01

    The expression for the complex frequency- and wavevector-dependent longitudinal electronic polarizability due to the presence of a weak static disorder (e.g. impurities) in a crystal with an arbitrary band structure is derived. The quantum kinetic equation in the self-consistent-field approximation is solved, expanding the one-particle density operator in powers of the screened static imperfection field and a weak perturbing electric field. The polarizability is determined by the induced electronic charge density quadratic in the imperfection field and linear in the perturbing field, averaged over the statistical distribution of imperfections. The obtained expression, which accounts properly for the collective effects in the electronic plasma, takes also into account the polar coupling of the plasma with longitudinal optical phonons. The conductivity in the optical limit (q-vector→O) is calculated, and the correspondence with one-band effective-mass approximation is established. (author)

  12. On the dynamic polarizability of atoms

    International Nuclear Information System (INIS)

    Nuroh, K.; Zaremba, E.

    1989-04-01

    The positive frequency dependent polarizability of atoms is discussed in terms of the particle-hole polarization propagator. It is considered in the simplest approximation defined by the Bethe-Salpeter equation which includes a subset of particle-hole interactions to all orders in the Coulomb potential. Its solution is used to show the relationship between different formulations of atomic photoabsorption via the effective dipole matrix element (Fermi's 'golden rule'), the TDLDA and the reaction matrix. (author). 21 refs, 7 figs

  13. A task parallel implementation of fast multipole methods

    KAUST Repository

    Taura, Kenjiro; Nakashima, Jun; Yokota, Rio; Maruyama, Naoya

    2012-01-01

    This paper describes a task parallel implementation of ExaFMM, an open source implementation of fast multipole methods (FMM), using a lightweight task parallel library MassiveThreads. Although there have been many attempts on parallelizing FMM

  14. Electron density distribution in Si and Ge using multipole, maximum ...

    Indian Academy of Sciences (India)

    Si and Ge has been studied using multipole, maximum entropy method (MEM) and ... and electron density distribution using the currently available versatile ..... data should be subjected to maximum possible utility for the characterization of.

  15. Optical basicity and electronic polarizability of zinc borotellurite glass doped La3+ ions

    Directory of Open Access Journals (Sweden)

    M.K. Halimah

    Full Text Available Zinc borotellurite glasses doped with lanthanum oxide were successfully prepared through melt-quenching technique. The amorphous nature of the glass system was validated by the presence of a broad hump in the XRD result. The refractive index of the prepared glass samples was calculated by using the equation proposed by Dimitrov and Sakka. The theoretical value of molar refraction, electronic polarizability, oxide ion polarizability and metallization criterion were calculated by using Lorentz-Lorenz equation. Meanwhile, expression proposed by Duffy and Ingram for the theoretical value of optical basicity of multi-component glasses were applied to obtain energy band gap based optical basicity and refractive index based optical basicity. The optical basicity of prepared glasses decreased with the increasing concentration of lanthanum oxide. Metallization criterion on the basis of refractive index showed an increasing trend while energy band gap based metallization criterion showed a decreasing trend. The small metallization criterion values of the glass samples represent that the width of the conduction band becomes larger which increase the tendency for metallization of the glasses. The results obtained indicates that the fabricated glasses have high potential to be applied on optical limiting devices in photonic field. Keywords: Borotellurite glasses, Refractive index, Electronic polarizability, Oxide ion polarizability, Optical basicity, Metallization criterion

  16. Electron inelastic scattering by compound nuclei and giant multipole resonances

    International Nuclear Information System (INIS)

    Dzhavadov, A.V.; Mukhtarov, A.I.; Mirabutalybov, M.M.

    1980-01-01

    Multipole giant resonances in heavy nuclei have been investigated with the application of the Danos-Greiner dynamic collective theory to the Tassi model. The monopole giant resonance has been studied in 158 Gd, 166 Er, 184 W, 232 Th and 238 V nuclei at the incident electron energy E=200 MeV. Dependences of the form factor square of electron scattering by a 166 Er nucleus on the scattering angle obtained in the distorted-wave high-energy approximation (DWHEA) are presented. Giant dipole and quadrupole resonances in 60 Ni and 90 Zr nuclei have been studied. A comparison has been made of theoretical results obtained in the DWHEA for the dependence of the form factor square on the effective momentum transfer with the experimental data. The analysis of the obtained results led to the following conclusions. To draw a conclusion about the validity of one or another nuclear model and methods for calculating form factors, it is necessary to investigate, both theoretically and experimentally, electron scattering at great angles (THETA>=70 deg). To obtain a good agreement it is necessary to take account of the actual proton and neutron distributions in the ground state and their dynamic properties in an excited state [ru

  17. Design of High Field Multipole Wiggler at PLS

    International Nuclear Information System (INIS)

    Kim, D. E.; Park, K. H.; Lee, H. G.; Suh, H. S.; Han, H. S.; Jung, Y. G.; Chung, C. W.

    2007-01-01

    Pohang Accelerator Laboratory (PAL) is developing a high field multipole wiggler for new EXAFS beamline. The beamline is planning to utilize very high photon energy (∼40keV) synchrotron radiation at Pohang Light Source (PLS). To achieve higher critical photon energy, the wiggler field need to be maximized. A magnetic structure with wedged pole and blocks with additional side blocks which are similar to asymmetric wiggler of ESRF are designed to achieve higher flux density. The end structures were designed to be asymmetric along the beam direction to ensure systematic zero 1st field integral. The thickness of the last magnets were adjusted to minimize the transition sequence to the fully developed periodic field. This approach is more convenient to control than adjusting the strength of the end magnets. The final design features 140mm period, 2.5 Tesla peak flux density at 12mm pole gap, 1205mm magnetic structure length with 16 full field poles. In this article, all the design, engineering efforts for the HFMSII wiggler will be described

  18. Measurement of molecular polarizability on Rayleigh light scattering

    International Nuclear Information System (INIS)

    Nerushev, O.A.; Novopashin, S.A.

    1994-01-01

    The installation for measuring the polarizability of atoms and molecules on Rayleigh light scattering is described. The measurements in gases with the known polarizability are used for a calibration. Test measurements are carried out on nitrogen, argon, carbon dioxide, vapours of water and acetone. The results of measurements are compared with the table data. The technique is used for measuring the polarizability of fullerene molecules. 6 refs., 2 figs

  19. Dielectric constant of atomic fluids with variable polarizability

    OpenAIRE

    Alder, B. J.; Beers, J. C.; Strauss, H. L.; Weis, J. J.

    1980-01-01

    The Clausius-Mossotti function for the dielectric constant is expanded in terms of single atom and pair polarizabilities, leading to contributions that depend on both the trace and the anisotropy of the pair-polarizability tensor. The short-range contribution of the anisotropic part to the pair polarizabilities has previously been obtained empirically from light scattering experiments, whereas the trace contribution is now empirically determined by comparison to dielectric experiments. For he...

  20. Magnetic polarizabilities of light mesons in SU(3 lattice gauge theory

    Directory of Open Access Journals (Sweden)

    E.V. Luschevskaya

    2015-09-01

    Full Text Available We investigate the ground state energies of neutral pseudoscalar and vector meson in SU(3 lattice gauge theory in the strong abelian magnetic field. The energy of ρ0 meson with zero spin projection sz=0 on the axis of the external magnetic field decreases, while the energies with non-zero spins sz=−1 and +1 increase with the field. The energy of π0 meson decreases as a function of the magnetic field. We calculate the magnetic polarizabilities of pseudoscalar and vector mesons for lattice volume 184. For ρ0 with spin |sz|=1 and π0 meson the polarizabilities in the continuum limit have been evaluated. We do not observe any evidence in favour of tachyonic mode existence.

  1. Scalable fast multipole accelerated vortex methods

    KAUST Repository

    Hu, Qi

    2014-05-01

    The fast multipole method (FMM) is often used to accelerate the calculation of particle interactions in particle-based methods to simulate incompressible flows. To evaluate the most time-consuming kernels - the Biot-Savart equation and stretching term of the vorticity equation, we mathematically reformulated it so that only two Laplace scalar potentials are used instead of six. This automatically ensuring divergence-free far-field computation. Based on this formulation, we developed a new FMM-based vortex method on heterogeneous architectures, which distributed the work between multicore CPUs and GPUs to best utilize the hardware resources and achieve excellent scalability. The algorithm uses new data structures which can dynamically manage inter-node communication and load balance efficiently, with only a small parallel construction overhead. This algorithm can scale to large-sized clusters showing both strong and weak scalability. Careful error and timing trade-off analysis are also performed for the cutoff functions induced by the vortex particle method. Our implementation can perform one time step of the velocity+stretching calculation for one billion particles on 32 nodes in 55.9 seconds, which yields 49.12 Tflop/s.

  2. Model Hamiltonian Calculations of the Nonlinear Polarizabilities of Conjugated Molecules.

    Science.gov (United States)

    Risser, Steven Michael

    This dissertation advances the theoretical knowledge of the nonlinear polarizabilities of conjugated molecules. The unifying feature of these molecules is an extended delocalized pi electron structure. The pi electrons dominate the electronic properties of the molecules, allowing prediction of molecular properties based on the treatment of just the pi electrons. Two separate pi electron Hamiltonians are used in the research. The principal Hamiltonian used is the non-interacting single-particle Huckel Hamiltonian, which replaces the Coulomb interaction among the pi electrons with a mean field interaction. The simplification allows for exact solution of the Hamiltonian for large molecules. The second Hamiltonian used for this research is the interacting multi-particle Pariser-Parr-Pople (PPP) Hamiltonian, which retains explicit Coulomb interactions. This limits exact solutions to molecules containing at most eight electrons. The molecular properties being investigated are the linear polarizability, and the second and third order hyperpolarizabilities. The hyperpolarizabilities determine the nonlinear optical response of materials. These molecular parameters are determined by two independent approaches. The results from the Huckel Hamiltonian are obtained through first, second and third order perturbation theory. The results from the PPP Hamiltonian are obtained by including the applied field directly in the Hamiltonian and determining the ground state energy at a series of field strengths. By fitting the energy to a polynomial in field strength, the polarizability and hyperpolarizabilities are determined. The Huckel Hamiltonian is used to calculate the third order hyperpolarizability of polyenes. These calculations were the first to show the average hyperpolarizability of the polyenes to be positive, and also to show the saturation of the hyperpolarizability. Comparison of these Huckel results to those from the PPP Hamiltonian shows the lack of explicit Coulomb

  3. Polarizational radiation or 'atomic' bremsstrahlung

    International Nuclear Information System (INIS)

    Ya Amusia, M.

    1992-01-01

    It is demonstrated that a new kind of continuum spectrum radiation exists, where the mechanism of formation is quite different from that of ordinary bremsstrahlung. The latter originates due to slowing down of the charged projectile in the target field, while the former, called polarization radiation or 'atomic' bremsstrahlung, is a result of radiation either of the target or the projectile particles dipolarly polarized during the collision process. Not only general formulae, but also results of concrete calculations are presented. These demonstrate, that for electron-atom collisions the atomic contribution to the total bremsstrahlung spectrum becomes dominant for photon energies near and above the atomic ionization potential. As to atom-atom or ion-atom collisions, the bremsstrahlung spectrum is completely determined by the atomic contribution. The specific features of the case when the incoming particles are relativistic are discussed at length. A number of examples of colliding pairs are considered, for which the atomic bremsstrahlung process is quite essential: A bare nucleus and an atom, pair of atoms, at least one of which is excited, electron, or atom interacting with a molecule. The same mechanism is essential also in formation of radiation in nuclear and elementary particle collisions. (orig.)

  4. Dynamic polarizabilities and Rydberg states of the argon isoelectronic sequence

    International Nuclear Information System (INIS)

    Ghosh, T.K.; Das, A.K.; Castro, M.; Canuto, S.; Mukherjee, P.K.

    1993-01-01

    Dynamic dipole polarizabilities α d (ω) have been calculated within and beyond the normal-dispersion region for the isoelectronic members of argon up to Mn 7+ using time-dependent coupled Hartree-Fock theory. Excitation energies, oscillator strengths, and quantum-defect values have been estimated for the dipole-allowed transitions 3p 6 1 Se→3p 5 ( 2 P)ns 1 Po (n=4,...,7) and 3p 6 1 Se→3p 5 ( 2 P)nd 1 Po (n=3,...,7). Analytic representations of the singly excited Rydberg orbitals have been obtained. The results compare favorably with the existing theoretical and experimental data. The oscillator strengths show an interesting trend of variation along the isoelectronic sequence

  5. Plasma Heating and Losses in Toroidal Multipole Fields

    International Nuclear Information System (INIS)

    Armentrout, C. J.; Barter, J. D.; Breun, R. A.; Cavallo, A. J.; Drake, J. R.; Etzweiler,; Greenwood, J. R.

    1974-01-01

    The heating and loss of plasmas have been studied in three pulsed, toroidal multipole devices: a large levitated octupole, a small supported octupole and a very small supported quadrupole. Plasmas are produced by gun injection and heated by electron and ion cyclotron resonance heating and ohmic heating. Electron cyclotron heating rates have been measured over a wide range of parameters, and the results are in quantitative agreement with stochastic heating theory. Electron cyclotron resonance heating produces ions with energies larger than predicted by theory. With the addition of a toroidal field, ohmic heating gives densities as high as 10 13 cm -3 in the toroidal quadrupole and 10 12 cm -3 in the small octupole. Plasma losses for n=5 x 10 9 cm -3 plasmas are inferred from Langmuir probe and Fabry-Perot interferometer measurements, and measured with special striped collectors on the wall and rings. The loss to a levitated ring is measured using a modulated light beam telemeter. The confinement is better than Bohm but considerably worse than classical. Low frequency convective cells which are fixed in space are observed. These cells around the ring are diminished when a weak toroidal field is added, and loss collectors show a vastly reduced flux to the rings. Analysis of the spatial density profile shows features of B-independent diffusion. The confinement is sensitive to some kinds of dc field errors, but surprisingly insensitive to perturbations of the ac confining field

  6. Pion polarizability in nonlocal quark model

    International Nuclear Information System (INIS)

    Efimov, G.V.; Okhlopkova, V.A.

    1978-01-01

    The γγ→ππ amplitude was calculated in nonlocal quark model in the fourth order on the perturbation theory. The coefficients of electric[a) and magnetic polarizability (β) determined are equal in magnitude and opposite in sign αsub(π+-)=βsub(π+-)=+0.014α/msub(π)sup(3), αsub(πsup(0))=-βsub(πsup(0))=-0.07α/msub(π)sup(3). The results have been compared with calculations in other models

  7. Exploring the Dipole Polarizability of $^{11}$Li at REX-ISOLDE

    CERN Multimedia

    2002-01-01

    Dipole polarizability refers to the effect of the excitation to negative parity states through the electric dipole interaction. In nuclear physics dipole polarizability has not yet played a major role. For nuclei close to the drip lines where the separation energies of neutrons (or protons) are small, a substantial part of the dipole strength function occurs at low excitation energies. We here propose to investigate this effect by measuring elastic scattering at energies close to the Coulomb barrier. REX-ISOLDE together with the new improved yields of $^{11}$Li provides the ideal setting for this experiment. We ask for a total of 24 shifts with proton beam plus 3 shifts of stable beam from a Ta-foil target.

  8. Cardiac magnetic source imaging based on current multipole model

    International Nuclear Information System (INIS)

    Tang Fa-Kuan; Wang Qian; Hua Ning; Lu Hong; Tang Xue-Zheng; Ma Ping

    2011-01-01

    It is widely accepted that the heart current source can be reduced into a current multipole. By adopting three linear inverse methods, the cardiac magnetic imaging is achieved in this article based on the current multipole model expanded to the first order terms. This magnetic imaging is realized in a reconstruction plane in the centre of human heart, where the current dipole array is employed to represent realistic cardiac current distribution. The current multipole as testing source generates magnetic fields in the measuring plane, serving as inputs of cardiac magnetic inverse problem. In the heart-torso model constructed by boundary element method, the current multipole magnetic field distribution is compared with that in the homogeneous infinite space, and also with the single current dipole magnetic field distribution. Then the minimum-norm least-squares (MNLS) method, the optimal weighted pseudoinverse method (OWPIM), and the optimal constrained linear inverse method (OCLIM) are selected as the algorithms for inverse computation based on current multipole model innovatively, and the imaging effects of these three inverse methods are compared. Besides, two reconstructing parameters, residual and mean residual, are also discussed, and their trends under MNLS, OWPIM and OCLIM each as a function of SNR are obtained and compared. (general)

  9. Polarizability properties of bianisotropic spheres with noncomplete magnetoelectric dyadics

    Science.gov (United States)

    Sihvola, A. H.

    1994-02-01

    The polarizability expressions for bianisotropic scatterers are often complicated expressions of the material parameters. The communication treats the question how the dyadic inversion operations needed in the expressions can be carried out in a well-behaving way. Also, the particular polarizabilities of biaxial chiral spheres are studied in detail.

  10. Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide

    DEFF Research Database (Denmark)

    Kjær, Hanna; Nielsen, Monia R.; Pagola, Gabriel I.

    2012-01-01

    In this paper we present the so far most extended investigation of the calculation of the coupling constant polarizability of a molecule. The components of the coupling constant polarizability are derivatives of the NMR indirect nuclear spin-spin coupling constant with respect to an external elec...

  11. An averaged polarizable potential for multiscale modeling in phospholipid membranes

    DEFF Research Database (Denmark)

    Witzke, Sarah; List, Nanna Holmgaard; Olsen, Jógvan Magnus Haugaard

    2017-01-01

    A set of average atom-centered charges and polarizabilities has been developed for three types of phospholipids for use in polarizable embedding calculations. The lipids investigated are 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, and 1-palmitoyl...

  12. Size-scaling behaviour of the electronic polarizability of one-dimensional interacting systems

    Science.gov (United States)

    Chiappe, G.; Louis, E.; Vergés, J. A.

    2018-05-01

    Electronic polarizability of finite chains is accurately calculated from the total energy variation of the system produced by small but finite static electric fields applied along the chain direction. Normalized polarizability, that is, polarizability divided by chain length, diverges as the second power of length for metallic systems but approaches a constant value for insulating systems. This behaviour provides a very convenient way to characterize the wave-function malleability of finite systems as it avoids the need of attaching infinite contacts to the chain ends. Hubbard model calculations at half filling show that the method works for a small U  =  1 interaction value that corresponds to a really small spectral gap of 0.005 (hopping t  =  ‑1 is assumed). Once successfully checked, the method has been applied to the long-range hopping model of Gebhard and Ruckenstein showing 1/r hopping decay (Gebhard and Ruckenstein 1992 Phys. Rev. Lett. 68 244; Gebhard et al 1994 Phys. Rev. B 49 10926). Metallicity for U values below the reported metal-insulator transition is obtained but the surprise comes for U values larger than the critical one (when a gap appears in the spectral density of states) because a steady increase of the normalized polarizability with size is obtained. This critical size-scaling behaviour can be understood as corresponding to a molecule which polarizability is unbounded. We have checked that a real transfer of charge from one chain end to the opposite occurs as a response to very small electric fields in spite of the existence of a large gap of the order of U for one-particle excitations. Finally, ab initio quantum chemistry calculations of realistic poly-acetylene chains prove that the occurrence of such critical behaviour in real systems is unlikely.

  13. Model-independent effects of Δ excitation in nucleon polarizabilities

    International Nuclear Information System (INIS)

    Pascalutsa, Vladimir; Phillips, Daniel R.

    2003-01-01

    Model-independent effects of Δ(1232) excitation on nucleon polarizabilities are computed in a Lorentz-invariant fashion. We find a large effect of relative order (M Δ -M)/M in some of the spin polarizabilities, with the backward spin polarizability receiving the largest contribution. Similar subleading effects are found to be important in the fourth-order spin-independent polarizabilities α Eν , α E2 , β Mν , and β M2 . Combining our results with those for the model-independent effects of pion loops we obtain predictions for spin and fourth-order polarizabilities which compare favorably with the results of a recent dispersion-relation analysis of data

  14. Molecular Polarizability of Sc and C (Fullerene and Graphite Clusters

    Directory of Open Access Journals (Sweden)

    Francisco Torrens

    2001-05-01

    Full Text Available A method (POLAR for the calculation of the molecular polarizability is presented. It uses the interacting induced dipoles polarization model. As an example, the method is applied to Scn and Cn (fullerene and one-shell graphite model clusters. On varying the number of atoms, the clusters show numbers indicative of particularly polarizable structures. The are compared with reference calculations (PAPID. In general, the Scn calculated (POLAR and Cn computed (POLAR and PAPID are less polarizable than what is inferred from the bulk. However, the Scn calculated (PAPID are more polarizable than what is inferred. Moreover, previous theoretical work yielded the same trend for Sin, Gen and GanAsm small clusters. The high polarizability of the Scn clusters (PAPID is attributed to arise from dangling bonds at the surface of the cluster.

  15. Hyperfine-mediated static polarizabilities of monovalent atoms and ions

    International Nuclear Information System (INIS)

    Dzuba, V. A.; Flambaum, V. V.; Beloy, K.; Derevianko, A.

    2010-01-01

    We apply relativistic many-body methods to compute static differential polarizabilities for transitions inside the ground-state hyperfine manifolds of monovalent atoms and ions. Knowledge of this transition polarizability is required in a number of high-precision experiments, such as microwave atomic clocks and searches for CP-violating permanent electric dipole moments. While the traditional polarizability arises in the second order of interaction with the externally applied electric field, the differential polarizability involves an additional contribution from the hyperfine interaction of atomic electrons with nuclear moments. We derive formulas for the scalar and tensor polarizabilities including contributions from magnetic dipole and electric quadrupole hyperfine interactions. Numerical results are presented for Al, Rb, Cs, Yb + , Hg + , and Fr.

  16. Atom-partitioned multipole expansions for electrostatic potential boundary conditions

    Energy Technology Data Exchange (ETDEWEB)

    Lee, M., E-mail: michael.s.lee131.civ@mail.mil [Simulation Sciences Branch, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005 (United States); Leiter, K. [Simulation Sciences Branch, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005 (United States); Eisner, C. [Secure Mission Solutions, a Parsons Company (United States); Simulation Sciences Branch, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005 (United States); Knap, J. [Simulation Sciences Branch, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005 (United States)

    2017-01-01

    Applications such as grid-based real-space density functional theory (DFT) use the Poisson equation to compute electrostatics. However, the expected long tail of the electrostatic potential requires either the use of a large and costly outer domain or Dirichlet boundary conditions estimated via multipole expansion. We find that the oft-used single-center spherical multipole expansion is only appropriate for isotropic mesh domains such as spheres and cubes. In this work, we introduce a method suitable for high aspect ratio meshes whereby the charge density is partitioned into atomic domains and multipoles are computed for each domain. While this approach is moderately more expensive than a single-center expansion, it is numerically stable and still a small fraction of the overall cost of a DFT calculation. The net result is that when high aspect ratio systems are being studied, form-fitted meshes can now be used in lieu of cubic meshes to gain computational speedup.

  17. Advanced multipoles for accelerator magnets theoretical analysis and their measurement

    CERN Document Server

    Schnizer, Pierre

    2017-01-01

    This monograph presents research on the transversal beam dynamics of accelerators and evaluates and describes the respective magnetic field homogeneity.  The widely used cylindrical circular multipoles have disadvantages for elliptical apertures or curved trajectories, and the book also introduces new types of advanced multipole magnets, detailing their application, as well as the numerical data and measurements obtained. The research presented here provides more precise descriptions of the field and better estimates of the beam dynamics. Moreover, the effects of field inhomogeneity can be estimated with higher precision than before. These findings are further elaborated to demonstrate their usefulness for real magnets and accelerator set ups, showing their advantages over cylindrical circular multipoles. The research findings are complemented with data obtained from the new superconducting beam guiding magnet models (SIS100) for the FAIR (Facility for Antiproton and Ion Research) project.  Lastly, the book...

  18. Performance Benchmarking of Fast Multipole Methods

    KAUST Repository

    Al-Harthi, Noha A.

    2013-06-01

    The current trends in computer architecture are shifting towards smaller byte/flop ratios, while available parallelism is increasing at all levels of granularity – vector length, core count, and MPI process. Intel’s Xeon Phi coprocessor, NVIDIA’s Kepler GPU, and IBM’s BlueGene/Q all have a Byte/flop ratio close to 0.2, which makes it very difficult for most algorithms to extract a high percentage of the theoretical peak flop/s from these architectures. Popular algorithms in scientific computing such as FFT are continuously evolving to keep up with this trend in hardware. In the meantime it is also necessary to invest in novel algorithms that are more suitable for computer architectures of the future. The fast multipole method (FMM) was originally developed as a fast algorithm for ap- proximating the N-body interactions that appear in astrophysics, molecular dynamics, and vortex based fluid dynamics simulations. The FMM possesses have a unique combination of being an efficient O(N) algorithm, while having an operational intensity that is higher than a matrix-matrix multiplication. In fact, the FMM can reduce the requirement of Byte/flop to around 0.01, which means that it will remain compute bound until 2020 even if the cur- rent trend in microprocessors continues. Despite these advantages, there have not been any benchmarks of FMM codes on modern architectures such as Xeon Phi, Kepler, and Blue- Gene/Q. This study aims to provide a comprehensive benchmark of a state of the art FMM code “exaFMM” on the latest architectures, in hopes of providing a useful reference for deciding when the FMM will become useful as the computational engine in a given application code. It may also serve as a warning to certain problem size domains areas where the FMM will exhibit insignificant performance improvements. Such issues depend strongly on the asymptotic constants rather than the asymptotics themselves, and therefore are strongly implementation and hardware

  19. Chiral NNLOsat descriptions of nuclear multipole resonances within the random-phase approximation

    Science.gov (United States)

    Wu, Q.; Hu, B. S.; Xu, F. R.; Ma, Y. Z.; Dai, S. J.; Sun, Z. H.; Jansen, G. R.

    2018-05-01

    We study nuclear multipole resonances in the framework of the random-phase approximation by using the chiral potential NNLOsat. This potential includes two- and three-body terms that have been simultaneously optimized to low-energy nucleon-nucleon scattering data and selected nuclear structure data. Our main focuses have been the isoscalar monopole, isovector dipole, and isoscalar quadrupole resonances of the closed-shell nuclei, 4He, O 16 ,22 ,24 , and Ca,4840. These resonance modes have been widely observed in experiment. In addition, we use a renormalized chiral potential Vlow-k, based on the N3LO two-body potential by Entem and Machleidt [Phys. Rev. C 68, 041001 (2011), 10.1103/PhysRevC.68.041001]. This introduces a dependency on the cutoff parameter used in the normalization procedure as reported in previous works by other groups. While NNLOsat can reasonably reproduce observed multipole resonances, it is not possible to find a single cutoff parameter for the Vlow-k potential that simultaneously describes the different types of resonance modes. The sensitivity to the cutoff parameter can be explained by missing induced three-body forces in the calculations. Our results for neutron-rich O,2422 show a mixing nature of isoscalar and isovector resonances in the dipole channel at low energies. We predict that 22O and 24O have low-energy isoscalar quadrupole resonances at energies lower than 5 MeV.

  20. Density and polarizability of liquid 4He

    International Nuclear Information System (INIS)

    Kempin'ski, V.; Zhuk, T.; Stankovski, Ya.; Sitarzh, S.

    1988-01-01

    The temperature changes in the density of liquid helium are measured in the temperature range of 1.63 to 4.2 K.; Unlike the conventional pycnometric technique, the changes in the hydrostatic displacement of the liquid were determined. The cirrectness of the method chosen and the appropriate equipment for its realization are substantiated. The results obtained are in good agreement with those of other authors. On the basis of temperature measurements of the dependence of density ρ and permittivity ε, the dependence of polarizability A of liquid 4 He on temperature and density was calculated. The results obtained show an alternating character of the dependences A(T) and A(ρ). These dependences are found to correlate

  1. Dielectric constant of atomic fluids with variable polarizability.

    Science.gov (United States)

    Alder, B J; Beers, J C; Strauss, H L; Weis, J J

    1980-06-01

    The Clausius-Mossotti function for the dielectric constant is expanded in terms of single atom and pair polarizabilities, leading to contributions that depend on both the trace and the anisotropy of the pair-polarizability tensor. The short-range contribution of the anisotropic part to the pair polarizabilities has previously been obtained empirically from light scattering experiments, whereas the trace contribution is now empirically determined by comparison to dielectric experiments. For helium, the short-range trace part agrees well with electronic structure calculations, whereas for argon qualitative agreement is achieved.

  2. On multipole expansions in the theory of electromagnetic radiation

    NARCIS (Netherlands)

    Bouwkamp, C.J.; Casimir, H.B.G.

    1954-01-01

    A new method is developed for expanding the electromagnetic field of radiating charges and currents in multipole components. Outside a sphere enclosing all sources, the field is represented in terms of Debye potentials which are shown to be closely related to the radial components of the electric

  3. Scalable force directed graph layout algorithms using fast multipole methods

    KAUST Repository

    Yunis, Enas Abdulrahman; Yokota, Rio; Ahmadia, Aron

    2012-01-01

    We present an extension to ExaFMM, a Fast Multipole Method library, as a generalized approach for fast and scalable execution of the Force-Directed Graph Layout algorithm. The Force-Directed Graph Layout algorithm is a physics-based approach

  4. Fast Multipole-Based Elliptic PDE Solver and Preconditioner

    KAUST Repository

    Ibeid, Huda

    2016-01-01

    extrapolated scalability. Fast multipole methods (FMM) were originally developed for accelerating N-body problems for particle-based methods in astrophysics and molecular dynamics. FMM is more than an N-body solver, however. Recent efforts to view the FMM

  5. Multipole interactions of charged particles with the electromagnetic field

    International Nuclear Information System (INIS)

    Burzynski, A.

    1982-01-01

    The full multipole expansion for the lagrangian and hamiltonian of a system of point charges interacting with the electromagnetic field is studied in detail. Both classical and quantum theory are described for external and dynamical fields separately. One improvement with respect to the known Fiutak's paper is made. (author)

  6. Strain and stress of the ASDEX multipole magnetic coils

    International Nuclear Information System (INIS)

    Jandl, O.; Pillsticker, M.

    1978-01-01

    A brief description of the technical concept of the multipole magnetic field coils for the ASDEX tokamak is given. The various loads of the coils are explained in quality. To compute displacement and stress of the coils FEM computer programs are used. The computing models applied to this problem are founded and the results and the conclusions are reported. (orig.) [de

  7. Multipole expansion of vertex functions in an arbitrary frame

    International Nuclear Information System (INIS)

    Daumens, Michel

    1977-01-01

    Vertex functions are expanded on the bases of tensor spherical harmonics and tensor multipoles. The coefficients of the expansions are rotational invariant form factors. The relations with those defined in particular frames by Durand, De Celles and Marr, and by De Rafael are exhibited. Finally multipolar form factors are built which are irreducible under pure Lorentz transformations [fr

  8. The Multipole Plasma Trap-PIC Modeling Results

    Science.gov (United States)

    Hicks, Nathaniel; Bowman, Amanda; Godden, Katarina

    2017-10-01

    A radio-frequency (RF) multipole structure is studied via particle-in-cell computer modeling, to assess the response of quasi-neutral plasma to the imposed RF fields. Several regimes, such as pair plasma, antimatter plasma, and conventional (ion-electron) plasma are considered. In the case of equal charge-to-mass ratio of plasma species, the effects of the multipole field are symmetric between positive and negative particles. In the case of a charge-to-mass disparity, the multipole RF parameters (frequency, voltage, structure size) may be chosen such that the light species (e.g. electrons) is strongly confined, while the heavy species (e.g. positive ions) does not respond to the RF field. In this case, the trapped negative space charge creates a potential well that then traps the positive species. 2D and 3D particle-in-cell simulations of this concept are presented, to assess plasma response and trapping dependences on multipole order, consequences of the formation of an RF plasma sheath, and the effects of an axial magnetic field. The scalings of trapped plasma parameters are explored in each of the mentioned regimes, to guide the design of prospective experiments investigating each. Supported by U.S. NSF/DOE Partnership in Basic Plasma Science and Engineering Grant PHY-1619615.

  9. Improved Multilevel Fast Multipole Method for Higher-Order discretizations

    DEFF Research Database (Denmark)

    Borries, Oscar Peter; Meincke, Peter; Jorgensen, Erik

    2014-01-01

    The Multilevel Fast Multipole Method (MLFMM) allows for a reduced computational complexity when solving electromagnetic scattering problems. Combining this with the reduced number of unknowns provided by Higher-Order discretizations has proven to be a difficult task, with the general conclusion b...

  10. New experimental method for investigation of the nucleon polarizabilities

    International Nuclear Information System (INIS)

    Yevetska, O.; Watzlawik, S.; Ahrens, J.; Alkhazov, G.D.; Chizhov, V.P.; Maev, E.M.; Neumann-Cosel, P. von; Orischin, E.M.; Petrov, G.E.; Porte, J.-M.; Richter, A.; Sarantsev, V.V.; Schrieder, G.; Smirenin, Yu.V.

    2010-01-01

    At the continuous wave (cw) Superconducting Darmstadt Electron Linear Accelerator S-DALINAC, a new method has been developed for the determination of the electric (α-bar) and magnetic (β-bar) polarizabilities of the proton and the deuteron. For that purpose the energy and angular dependence of the differential cross-section for elastic γp and γd scattering of bremsstrahlung photons in the energy range between 20 and 100 MeV is measured by detecting the recoiling proton (deuteron) in coincidence with the scattered bremsstrahlung photon. α-bar and β-bar are then found by means of a best fit to a theoretical description of the scattering cross-section with these quantities as open parameters. The experimental setup consists of a bremsstrahlung photon facility, two specially designed high pressure hydrogen (deuterium) ionization chambers which serve as targets and detectors of the recoil proton (deuteron), NaI gamma spectrometers and several additional detectors for beam diagnostics and normalization. The whole setup was tested using bremsstrahlung photon beams with endpoint energies of 60 and 79.3 MeV. The results of the test experiments show that future high-statistics measurements are feasible.

  11. Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments

    DEFF Research Database (Denmark)

    List, Nanna Holmgaard; Coriani, Sonia; Kongsted, Jacob

    2014-01-01

    are specifically motivated by a twofold aim: (i) computation of core excitations in realistic surroundings and (ii) examination of the effect of the differential response of the environment upon excitation solely related to the CC multipliers (herein denoted the J matrix) in computations of excitation energies......We present an extension of a previously reported implementation of a Lanczos-driven coupled-cluster (CC) damped linear response approach to molecules in condensed phases, where the effects of a surrounding environment are incorporated by means of the polarizable embedding formalism. We...... and transition moments of polarizable-embedded molecules. Numerical calculations demonstrate that the differential polarization of the environment due to the first-order CC multipliers provides only minor contributions to the solvatochromic shift for all transitions considered. We thus complement previous works...

  12. Polarizability of Kr6+ from high-L Kr5+ fine-structure measurements

    International Nuclear Information System (INIS)

    Lundeen, S. R.; Fehrenbach, C. W.

    2007-01-01

    The transition between n=55 and n=109 Rydberg levels of Kr 5+ has been studied at high resolution using the resonant excitation stark ionization spectroscopy method. Resolved excitation of L=6, 7, 8, and 9 levels in n=55 lead to a determination of the fine-structure energies of these levels. Interpreted with the long-range polarization model, this leads to a measurement of the dipole polarizabilities of Zn-like Kr 6+ , α d =2.69(4)a 0 3 . Obtaining a value of the quadrupole polarizability from the data will require additional theoretical input. Factors contributing to the signal and noise levels in measurements of this type are discussed

  13. Natural Fe3O4 nanoparticles embedded zinc–tellurite glasses: Polarizability and optical properties

    International Nuclear Information System (INIS)

    Widanarto, W.; Sahar, M.R.; Ghoshal, S.K.; Arifin, R.; Rohani, M.S.; Hamzah, K.; Jandra, M.

    2013-01-01

    Modifying the optical behavior of zinc–tellurite glass by embedding magnetic nanoparticles has implication in nanophotonics. A series of zinc–tellurite glasses containing natural Fe 3 O 4 nanoparticles with composition (80 − x)TeO 2 ·xFe 3 O 4 ·20ZnO (0 ≤ x ≤ 2) in mol% are synthesized by melt quenching method and their optical properties are investigated using FTIR and UV–vis–NIR spectroscopies. Lorentz–Lorenz relations are exploited to determine the refractive index, molar refraction and electronic polarizability. The sharp absorption peaks of FTIR spectra show a shift from 667 cm −1 to 671 cm −1 in the presence of nanoparticles that increase the non-bridging oxygen, confirmed by the intensity change of the TeO 3 peak at 752 cm −1 . A new peak around 461 cm −1 is also observed which is attributed to the band characteristic of covalent Fe–O linkages. A decrease in the Urbach energy as much as 0.122 eV and the optical energy band gap with the increase of Fe 3 O 4 concentration (0.5–1.0 mol%) is evidenced. Electronic polarizability of the glasses increases with increasing Fe 3 O 4 nanoparticles concentration up to 1 mol%. Interestingly, the polarizability tends to decrease with the further increase of Fe 3 O 4 concentration at 2 mol%. The role of magnetic nanoparticles in influencing the structural and optical behavior are examined and understood. - Highlights: ► Incorporation of natural Fe 3 O 4 nanoparticles into the zinc–tellurite glass. ► Influence of magnetic nanoparticles in modifying structure and optical properties. ► Enhancement of refraction index and change in electronic polarizability

  14. High-resolution crystal structures of protein helices reconciled with three-centered hydrogen bonds and multipole electrostatics.

    Science.gov (United States)

    Kuster, Daniel J; Liu, Chengyu; Fang, Zheng; Ponder, Jay W; Marshall, Garland R

    2015-01-01

    Theoretical and experimental evidence for non-linear hydrogen bonds in protein helices is ubiquitous. In particular, amide three-centered hydrogen bonds are common features of helices in high-resolution crystal structures of proteins. These high-resolution structures (1.0 to 1.5 Å nominal crystallographic resolution) position backbone atoms without significant bias from modeling constraints and identify Φ = -62°, ψ = -43 as the consensus backbone torsional angles of protein helices. These torsional angles preserve the atomic positions of α-β carbons of the classic Pauling α-helix while allowing the amide carbonyls to form bifurcated hydrogen bonds as first suggested by Némethy et al. in 1967. Molecular dynamics simulations of a capped 12-residue oligoalanine in water with AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications), a second-generation force field that includes multipole electrostatics and polarizability, reproduces the experimentally observed high-resolution helical conformation and correctly reorients the amide-bond carbonyls into bifurcated hydrogen bonds. This simple modification of backbone torsional angles reconciles experimental and theoretical views to provide a unified view of amide three-centered hydrogen bonds as crucial components of protein helices. The reason why they have been overlooked by structural biologists depends on the small crankshaft-like changes in orientation of the amide bond that allows maintenance of the overall helical parameters (helix pitch (p) and residues per turn (n)). The Pauling 3.6(13) α-helix fits the high-resolution experimental data with the minor exception of the amide-carbonyl electron density, but the previously associated backbone torsional angles (Φ, Ψ) needed slight modification to be reconciled with three-atom centered H-bonds and multipole electrostatics. Thus, a new standard helix, the 3.6(13/10)-, Némethy- or N-helix, is proposed. Due to the use of constraints from

  15. The Analytical Evaluation Of Three-Center Magnetic Multipole Moment Integrals By Using Slater Type Orbitals

    International Nuclear Information System (INIS)

    Oztekin, E.

    2010-01-01

    In this study, magnetic multipole moment integrals are calculated by using Slater type orbitals (STOs), Fourier transform and translation formulas. Firstly, multipole moment operators which appear in the three-center magnetic multipole moment integrals are translated to b-center from 0-center. So, three-center magnetic multipole moment integrals have been reduced to the two-center. Then, the obtained analytical expressions have been written in terms of overlap integrals. When the magnetic multipole moment integrals calculated, matrix representations for x-, y- and z-components of multipole moments was composed and every component was separately calculated to analytically. Consequently, magnetic multipole moment integrals are also given in terms of the same and different screening parameters.

  16. Contributions of polarizabilities to four basis polarizations of electromagnetic media

    International Nuclear Information System (INIS)

    Bukina, E.N.; Dubovik, V.M.

    1999-01-01

    All contributions to four basis polarizations of an arbitrary electromagnetic medium at the expense of mixed polarizabilities up to fourth rank tensors are presented. Some concrete examples are considered

  17. Dynamic polarizabilities for the low lying states of Ca+

    International Nuclear Information System (INIS)

    Tang, Yong-Bo; Shi, Ting-Yun; Qiao, Hao-Xue; Mitroy, J

    2014-01-01

    The dynamic polarizabilities of the 4s, 3d and 4p states of Ca + are calculated using a relativistic structure model. The wavelengths at which the Stark shifts between different pairs of transitions are zero are calculated. Experimental determination of the magic wavelengths could prove useful in developing better atomic structure models and in particular lead to improved values of the polarizabilities for the Ca + (3d) states

  18. Black-Body Radiation Correction to the Polarizability of Helium

    OpenAIRE

    Puchalski, M.; Jentschura, U. D.; Mohr, P. J.

    2011-01-01

    The correction to the polarizability of helium due to black-body radiation is calculated near room temperature. A precise theoretical determination of the black-body radiation correction to the polarizability of helium is essential for dielectric gas thermometry and for the determination of the Boltzmann constant. We find that the correction, for not too high temperature, is roughly proportional to a modified hyperpolarizability (two-color hyperpolarizability), which is different from the ord...

  19. Effect of core polarizability on photoionization cross-section calculations.

    Science.gov (United States)

    Kirkpatrick, R. C.

    1972-01-01

    Demonstration of the importance of core polarizability in a case where cancellation is only moderate, with suggestion of an improvement to the scaled Thomas-Fermi (STF) wave functions of Stewart and Rotenberg (1965). The inclusion of dipole polarizability of the core for argon is shown to substantially improve the agreement between the theoretical and experimental photoionization cross sections for the ground-state configuration.

  20. Electric dipole polarizability: from few- to many-body systems

    Directory of Open Access Journals (Sweden)

    Miorelli Mirko

    2016-01-01

    Full Text Available We review the Lorentz integral transform coupled-cluster method for the calculation of the electric dipole polarizability. We benchmark our results with exact hyperspherical harmonics calculations for 4He and then we move to a heavier nucleus studying 16O. We observe that the implemented chiral nucleon-nucleon interaction at next-to-next-to-next-to-leading order underestimates the electric dipole polarizability.

  1. Density Functional Studies of Molecular Polarizabilities. 7. Anthracene and Phenanthrene

    Directory of Open Access Journals (Sweden)

    Humberto J. Soscun Machado

    2000-03-01

    Full Text Available We report accurate Ab Initio studies of the static dipole polarizabilities of anthracene and phenanthrene. Geometries were optimized at the HF/6-311G(3d,2p level of theory. Dipole polarizabilities were calculated at the HF/6-311++G(3d,2p and BLYP/6-311++G(3d,2p levels of theory, using HF/6-311G(3d,2p geometries. The calculated dipole polarizabilities for anthracene are compared with experiment. Inclusion of electron correlation using the BLYP procedure increases the L and M components of the dipole polarizability, but not the perpendicular (N component. Examination of corresponding BLYP results for the polyacene series benzene, naphthalene and anthracene shows that the normal component of the dipole polarizability scales linearly with the number of benzene ring units, with an increment of 20.8 au. The medium component also scales linearly with an increment of 42.8 atomic units. The long component does not scale linearly. Semi-emiprical AM1 calculations are also given for comparison; the normal component of the dipole polarizability tensor is poorly represented by such calculations.

  2. Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets

    Science.gov (United States)

    Monten, Ruben; Hajgató, Balázs; Deleuze, Michael S.

    2011-10-01

    The static dipole polarizabilities of Ne, CO, N2, F2, HF, H2O, HCN, and C2H2 (acetylene) have been determined close to the Full-CI limit along with an asymptotically complete basis set (CBS), according to the principles of a Focal Point Analysis. For this purpose the results of Finite Field calculations up to the level of Coupled Cluster theory including Single, Double, Triple, Quadruple and perturbative Pentuple excitations [CCSDTQ(P)] were used, in conjunction with suited extrapolations of energies obtained using augmented and doubly-augmented Dunning's correlation consistent polarized valence basis sets of improving quality. The polarizability characteristics of C2H4 (ethylene) and C2H6 (ethane) have been determined on the same grounds at the CCSDTQ level in the CBS limit. Comparison is made with results obtained using lower levels in electronic correlation, or taking into account the relaxation of the molecular structure due to an adiabatic polarization process. Vibrational corrections to electronic polarizabilities have been empirically estimated according to Born-Oppenheimer Molecular Dynamical simulations employing Density Functional Theory. Confrontation with experiment ultimately indicates relative accuracies of the order of 1 to 2%.

  3. Electroabsorption spectra of carotenoid isomers: Conformational modulation of polarizability vs. induced dipole moments

    International Nuclear Information System (INIS)

    Krawczyk, Stanislaw; Jazurek, Beata; Luchowski, Rafal; Wiacek, Dariusz

    2006-01-01

    Electroabsorption spectra of all-trans, 13-cis and 15-cis isomers of carotenoids violaxanthin and β-carotene frozen in organic solvents were analysed in terms of changes in permanent dipole moment, Δμ, and in the linear polarizability, Δα, on electronic excitation. The spectral range investigated covered the two carotenoid absorption bands in the VIS and UV, known to originate from differently oriented transition dipole moments. In contrast with the collinearity of the apparent Δμ with Δα in the lowest-energy allowed (VIS) transition 1A g - ->1B u + , the axis of the largest polarizability change in the UV transition 1A g - ->1A g + (''cis band'') was found to make a large angle with the transition moment, while the direction of Δμ appears to be much closer to it. These data support the view that Δμ's inferred from electrochromic spectra of carotenoids are apparent and are not induced by the local matrix field in the solvent cavity, but merely result from conformational modulation of molecular polarizability

  4. Quasi-free Compton scattering and the polarizabilities of the neutron

    International Nuclear Information System (INIS)

    Kossert, K.; Camen, M.; Wissmann, F.; Schumacher, M.; Seitz, B.; Ahrens, J.; Arends, H.J.; Beck, R.; Caselotti, G.; Jahn, O.; Jennewein, P.; Olmos de Leon, V.; Annand, J.R.M.; McGeorge, J.C.; Rosner, G.; Grabmayr, P.; Natter, A.; Levchuk, M.I.; L'vov, A.I.; Petrun'kin, V.A.; Smend, F.; Thomas, A.; Weihofen, W.; Zapadtka, F.

    2003-01-01

    Differential cross-sections for quasi-free Compton scattering from the proton and neutron bound in the deuteron have been measured using the Glasgow/Mainz photon tagging spectrometer at the Mainz MAMI accelerator together with the Mainz 48cm diameter x 64cm NaI(Tl) photon detector and the Goettingen SENECA recoil detector. The data cover photon energies ranging from 200MeV to 400MeV at θ LAB γ =136.2 . Liquid deuterium and hydrogen targets allowed direct comparison of free and quasi-free scattering from the proton. The neutron detection efficiency of the SENECA detector was measured via the reaction p(γ,π + n). The ''free'' proton Compton scattering cross-sections extracted from the bound proton data are in reasonable agreement with those for the free proton which gives confidence in the method to extract the differential cross-section for free scattering from quasi-free data. Differential cross-sections on the free neutron have been extracted and the difference of the electromagnetic polarizabilities of the neutron has been determined to be α n -β n =9.8±3.6(stat) +2.1 -1.1 (syst)±2.2(model) in units of 10 -4 fm 3 . In combination with the polarizability sum α n +β n =15.2±0.5 deduced from photoabsorption data, the neutron electric and magnetic polarizabilities, α n =12.5±1.8(stat) + 1 .1 -0.6 (syst)±1.1(model) and β n =2.7±1.8(stat) +0.6 -1.1 (syst)±1.1(model) are obtained. The backward spin polarizability of the neutron was determined to be γ (n) π =(58.6±4.0) x 10 -4 fm 4 . (orig.)

  5. Multipole giant resonances in highly excited nuclei

    International Nuclear Information System (INIS)

    Xia Keding; Cai Yanhuang

    1989-01-01

    The isoscalar giant surface resonance and giant dipole resonance in highly excited nuclei are discussed. Excitation energies of the giant modes in 208 Pb are calculated in a simplified model, using the concept of energy wieghted sum rule (EWSR), and the extended Thomas-Fermi approximation at the finite temperature is employed to describe the finite temperature is employed to describe the finite temperature equilibrium state. It is shown that EWSR and the energy of the resonance depend only weakly on temperature in the system. This weak dependence is analysed

  6. Electronic Polarizability and the Effective Pair Potentials of Water

    Science.gov (United States)

    Leontyev, I. V.; Stuchebrukhov, A. A.

    2014-01-01

    Employing the continuum dielectric model for electronic polarizability, we have developed a new consistent procedure for parameterization of the effective nonpolarizable potential of liquid water. The model explains the striking difference between the value of water dipole moment μ~3D reported in recent ab initio and experimental studies with the value μeff~2.3D typically used in the empirical potentials, such as TIP3P or SPC/E. It is shown that the consistency of the parameterization scheme can be achieved if the magnitude of the effective dipole of water is understood as a scaled value μeff=μ∕εel, where εel =1.78 is the electronic (high-frequency) dielectric constant of water, and a new electronic polarization energy term, missing in the previous theories, is included. The new term is evaluated by using Kirkwood - Onsager theory. The new scheme is fully consistent with experimental data on enthalpy of vaporization, density, diffusion coefficient, and static dielectric constant. The new theoretical framework provides important insights into the nature of the effective parameters, which is crucial when the computational models of liquid water are used for simulations in different environments, such as proteins, or for interaction with solutes. PMID:25383062

  7. A multipole-expanded effective field theory for vortex ring-sound interactions

    Science.gov (United States)

    Garcia-Saenz, Sebastian; Mitsou, Ermis; Nicolis, Alberto

    2018-02-01

    The low-energy dynamics of a zero temperature superfluid or of the compressional modes of an ordinary fluid can be described by a simple effective theory for a scalar field — the superfluid `phase'. However, when vortex lines are present, to describe all interactions in a local fashion one has to switch to a magnetic-type dual two-form description, which comes with six degrees of freedom (in place of one) and an associated gauge redundancy, and is thus considerably more complicated. Here we show that, in the case of vortex rings and for bulk modes that are much longer than the typical ring size, one can perform a systematic multipole expansion of the effective action and recast it into the simpler scalar field language. In a sense, in the presence of vortex rings the non-single valuedness of the scalar can be hidden inside the rings, and thus out of the reach of the multipole expansion. As an application of our techniques, we compute by standard effective field theory methods the sound emitted by an oscillating vortex ring.

  8. Form factors and radiation widths of the giant multipole resonances

    International Nuclear Information System (INIS)

    Denisov, V.Yu.

    1990-01-01

    Simple analytic relations for the form factors of inelastic electron scattering in the Born approximation and radiation widths of the isovector and isoscalar giant multipole resonances are derived. The dynamic relationship between the volume and surface density vibrations were taken into account in this calculation. The form factors in the Born approximation were found to be in satisfactory agreement with experimental data in the region of small transferred momenta. The radiation widths of isoscalar multipole resonances increase when the number of nucleons increase as A 1/3 , and for isovector resonances this dependence has the form f(A)A 1/3 , where f(A) is a slowly increasing function of A. Radiation widths well fit the experimental data

  9. Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions.

    Science.gov (United States)

    Dos Santos, Alexandre P; Girotto, Matheus; Levin, Yan

    2017-11-14

    We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of the Poisson equation using periodic Green functions. It is shown that the electrostatic energy arising from the surface polarization can be decoupled from the energy due to the direct Coulomb interaction between the ions. This allows us to combine an efficient Ewald summation method, or any other fast method for summing over the replicas, with the polarization contribution calculated using Green function techniques. We apply the method to calculate density profiles of ions confined between the charged dielectric and metal surfaces.

  10. Role of polarizability in the 3H(d,n)4He reaction

    International Nuclear Information System (INIS)

    Belyaev, V.B.; Kuzmichev, V.E.; Peresypkin, V.V.; Zepalova, M.L.

    1987-01-01

    The influence is investigated of the deuteron electric dipole polarizability on the cross section, astrophysical S-factor, and the yield of helium nuclei in the 3 H(d,n) 4 He reaction in the region of extremely low energies. Prediction is made of the existence of narrow maximum in the cross section at energies of an incident triton lower that 10 keV produced by the action of an attractive polarization potential in the d 3 H system. The growth of the cross section of d 3 H reaction increases the yield of 4 He nuclei at temperatures lower than keV

  11. Sensitivity of the electric dipole polarizability to the neutron skin thickness in {sup 208}Pb

    Energy Technology Data Exchange (ETDEWEB)

    Roca-Maza, X.; Agrawal, B. K.; Colo, G.; Nazarewicz, W.; Paar, N.; Piekarewicz, J.; Reinhard, P.-G.; Vretenar, D. [INFN, sezione di Milano, via Celoria 16, I-20133 Milano (Italy); Saha Institute of Nuclear Physics, Kolkata 700064 (India); Dipartimento di Fisica, Universita degli Studi di Milano and INFN, Sezione di Milano, 20133 Milano (Italy); Department of Physics and Astronomy, University of Tennessee, Knoxville, Tennessee 37996 (United States) and Institute of Theoretical Physics, University of Warsaw, Hoza 69, PL-00-681 Warsaw (Poland); Physics Department, Faculty of Science, University of Zagreb, Zagreb (Croatia); Department of Physics, Florida State University, Tallahassee, FL 32306 (United States); Institut fuer Theoretische Physik II, Universitaet Erlangen-Nuernberg, Staudtstrasse 7, D-91058 Erlangen (Germany); Physics Department, Faculty of Science, University of Zagreb, Zagreb (Croatia)

    2012-10-20

    The static dipole polarizability, {alpha}{sub D}, in {sup 208}Pb has been recently measured with highresolution via proton inelastic scattering at the Research Center for Nuclear Physics (RCNP) [1]. This observable is thought to be intimately connected with the neutron skin thickness, r{sub skin}, of the same nucleus and, more fundamentally, it is believed to be associated with the density dependence of the nuclear symmetry energy. The impact of r{sub skin} on {alpha}{sub D} in {sup 208}Pb is investigated and discussed on the basis of a large and representative set of relativistic and non-relativistic nuclear energy density functionals (EDF) [2].

  12. Discussions on performance of two types of permanent multipole magnets

    International Nuclear Information System (INIS)

    Xu Jianming; Xu Qing; Yin Zhaosheng

    1987-01-01

    The field distributions of MMD type and MW type multipole permanent magnets are calculated by means of programme POISCR and the results are summarized and discussed in this paper. The resutls show that, considering the nonlinearity of the real demagnetization curve of permanent magnet material, the field distributions of both types of permanent magnets with the same aperature are about the same but the field strength of MW type magnet with soft iron shield is higher than that of MMD type magnet

  13. The multipole resonance probe: characterization of a prototype

    Energy Technology Data Exchange (ETDEWEB)

    Lapke, Martin; Oberrath, Jens; Brinkmann, Ralf Peter; Mussenbrock, Thomas [Lehrstuhl fuer Theoretische Elektrotechnik, Ruhr-Universitaet Bochum, D-44780 Bochum (Germany); Schulz, Christian; Rolfes, Ilona [Lehrstuhl fuer Hochfrequenzsysteme, Ruhr-Universitaet Bochum, D-44780 Bochum (Germany); Storch, Robert; Musch, Thomas [Lehrstuhl fuer Elektronische Schaltungstechnik, Ruhr-Universitaet Bochum, D-44780 Bochum (Germany); Styrnoll, Tim; Awakowicz, Peter [Lehrstuhl fuer Allgemeine Elektrotechnik und Plasmatechnik, Ruhr Universitaet Bochum, D-44780 Bochum (Germany); Zietz, Christian [Institut fuer Hochfrequenztechnik und Funksysteme, Leibniz Universitaet Hannover, D-30167 Hannover (Germany)

    2011-08-15

    The multipole resonance probe (MRP) was recently proposed as an economical and industry compatible plasma diagnostic device (Lapke et al 2008 Appl. Phys. Lett. 93 051502). This communication reports the experimental characterization of a first MRP prototype in an inductively coupled argon/nitrogen plasma at 10 Pa. The behavior of the device follows the predictions of both an analytical model and a numerical simulation. The obtained electron densities are in excellent agreement with the results of Langmuir probe measurements. (brief communication)

  14. Spiraling solitons and multipole localized modes in nonlocal nonlinear media

    International Nuclear Information System (INIS)

    Buccoliero, Daniel; Lopez-Aguayo, Servando; Skupin, Stefan; Desyatnikov, Anton S.; Bang, Ole; Krolikowski, Wieslaw; Kivshar, Yuri S.

    2007-01-01

    We analyze the propagation of rotating multi-soliton localized structures in optical media with spatially nonlocal nonlinearity. We demonstrate that nonlocality stabilizes the azimuthal breakup of rotating dipole as well as multipole localized soliton modes. We compare the results for two different models of nonlocal nonlinearity and suggest that the stabilization mechanism is a generic property of a spatial nonlocal nonlinear response independent of its particular functional form

  15. Extension of the Multipole Approach to Random Metamaterials

    Directory of Open Access Journals (Sweden)

    A. Chipouline

    2012-01-01

    Full Text Available Influence of the short-range lateral disorder in the meta-atoms positioning on the effective parameters of the metamaterials is investigated theoretically using the multipole approach. Random variation of the near field quasi-static interaction between metaatoms in form of double wires is shown to be the reason for the effective permittivity and permeability changes. The obtained analytical results are compared with the known experimental ones.

  16. Proof of a multipole conjecture due to Geroch

    International Nuclear Information System (INIS)

    Beig, R.; Simon, W.

    1980-01-01

    A result, first conjectured by Geroch, is proved to the extent, that the multipole moments of a static space-time characterize this space-time uniquely. As an offshoot of the proof one obtains an essentially coordinate-free algorithm for explicitly writing down a geometry in terms of it's moments in a purely algebraic manner. This algorithm seems suited for symbolic manipulation on a computer. (orig.)

  17. Closed expressions for the magnetic field of toroidal multipole configurations

    International Nuclear Information System (INIS)

    Sheffield, G.V.

    1983-04-01

    Closed analytic expressions for the vector potential and the magnetic field for the lower order toroidal multipoles are presented. These expressions can be applied in the study of tokamak plasma cross section shaping. An example of such an application is included. These expressions also allow the vacuum fields required for plasma equilibrium to be specified in a general form independent of a particular coil configuration

  18. Determination of gross plasma equilibrium from magnetic multipoles

    Energy Technology Data Exchange (ETDEWEB)

    Kessel, C.E.

    1986-05-01

    A new approximate technique to determine the gross plasma equilibrium parameters, major radius, minor radius, elongation and triangularity for an up-down symmetric plasma is developed. It is based on a multipole representation of the externally applied poloidal magnetic field, relating specific terms to the equilibrium parameters. The technique shows reasonable agreement with free boundary MHD equilibrium results. The method is useful in dynamic simulation and control studies.

  19. Determination of gross plasma equilibrium from magnetic multipoles

    International Nuclear Information System (INIS)

    Kessel, C.E.

    1986-05-01

    A new approximate technique to determine the gross plasma equilibrium parameters, major radius, minor radius, elongation and triangularity for an up-down symmetric plasma is developed. It is based on a multipole representation of the externally applied poloidal magnetic field, relating specific terms to the equilibrium parameters. The technique shows reasonable agreement with free boundary MHD equilibrium results. The method is useful in dynamic simulation and control studies

  20. Direct vs statistical decay of nuclear giant multipole resonances

    International Nuclear Information System (INIS)

    Hussein, M.S.

    1986-07-01

    A theoretical framework for the description of the decay of giant multipole resonances is developed. Besides the direct decay, both the pre-equilibrium and statistical (compound) decays are taken into account in a consistent way. It is shown that the statistical decay of the GR is not necessarily correctly described by the Hauser-Feshbach theory owing to the presence of a mixing parameter, which measures the degree of fragmentation. Applications are made to several cases. (Author) [pt

  1. Direct vs statistical decay of nuclear giant multipole resonances

    International Nuclear Information System (INIS)

    Dias, H.; Hussein, M.S.; Carlson, B.V.; Merchant, A.C.; Adhikari, S.K.

    1986-01-01

    A theoretical framework for the description of the decay of giant multipole resonances id developed. Besides the direct decay, both the pre-equilibrium and statistical (compound) decays are taken into account in a consistent way. It is shown that the statistical decay of the giant resonance is not necessarily described by the Hauser-Feshbach theory owing to the presence of a mixing parameter, which measures the degree of fragmentation. Applications are made to several cases. (Author) [pt

  2. Spiralling solitons and multipole localized modes in nonlocal nonlinear media

    DEFF Research Database (Denmark)

    Buccoliero, Daniel; Lopez-Aguayo, Servando; Skupin, Stefan

    2007-01-01

    We analyze the propagation of rotating multi-soliton localized structures in optical media with spatially nonlocal nonlinearity. We demonstrate that nonlocality stabilizes the azimuthal breakup of rotating dipole as well as multipole localized soliton modes. We compare the results for two differe...... models of nonlocal nonlinearity and suggest that the stabilization mechanism is a generic property of a spatial nonlocal nonlinear response independent of its particular functional form....

  3. Asynchronous Execution of the Fast Multipole Method Using Charm++

    OpenAIRE

    AbdulJabbar, Mustafa; Yokota, Rio; Keyes, David

    2014-01-01

    Fast multipole methods (FMM) on distributed mem- ory have traditionally used a bulk-synchronous model of com- municating the local essential tree (LET) and overlapping it with computation of the local data. This could be perceived as an extreme case of data aggregation, where the whole LET is communicated at once. Charm++ allows a much finer control over the granularity of communication, and has a asynchronous execution model that fits well with the structure of our FMM code. Unlike previous ...

  4. Development of a multi-pole magnetorheological brake

    International Nuclear Information System (INIS)

    Shiao, Yaojung; Nguyen, Quang-Anh

    2013-01-01

    This paper presents a new approach in the design and optimization of a novel multi-pole magnetorheological (MR) brake that employs magnetic flux more effectively on the surface of the rotor. MR brakes with conventional single ring-type electromagnetic poles have reached the limits of torque enhancement. One major reason is the limitation of the magnetic field strength within the active area of the MR fluid due to the geometric constraints of the coil. The multi-pole MR brake design features multiple electromagnetic poles surrounded by several coils. As a result, the active chaining areas for the MR fluid are greatly increased, and significant brake torque improvement is achieved. The coil structure, as a part of the stator, becomes flexible and customizable in terms of space usage for the winding and bobbin design. In addition, this brake offers extra options in its dimensions for torque enhancement because either the radial or the axial dimensions of the rotor can be increased. Magnetic circuit analysis was conducted to analyze the effects of the design parameters on the field torque. After that, simulations were done to find the optimal design under all major geometric constraints with a given power supply. The results show that the multi-pole MR brake provides a considerable braking torque increase while maintaining a compact and solid design. This is confirmation of its feasibility in actual braking applications. (paper)

  5. Windowed multipole sensitivity to target accuracy of the optimization procedure

    International Nuclear Information System (INIS)

    Josey, Colin; Forget, Benoit; Smith, Kord

    2015-01-01

    This paper compares the accuracy of the windowed multipole direct Doppler broadening method to that of the ENDF-B/VII.1 libraries that come with MCNP6. Various windowed multipole libraries were generated with different maximum allowed relative errors. Then, the libraries were compared to the MCNP6 data via resonance integral and through single assembly Monte Carlo analysis. Since the windowed multipole uses resonance parameters, resonance integrals are only affected by the number of resonances included in the library and not by the order of the background fitting function. The relative performance of each library with varying maximum allowed error was evaluated. It was found that setting a maximum target relative error of 0.1% in the library provided highly accurate data that closely matches the MCNP6 data for all temperatures of interest, while still having suitable computational performance. Additionally, a library with a maximum relative error of 1% also provided reasonable accuracy on eigenvalue and reaction rates with a noticeable improvement on performance, but with a few statistically significant differences with the MCNP6 data. (author)

  6. Multipole traps for non-neutral plasmas

    International Nuclear Information System (INIS)

    Tiouririne, T.N.; Turner, L.; Lau, A.W.C.

    1994-01-01

    A multipolar generalization of the Penning trap is presented. The case of l=1 is that of standard Penning trap. For the case of a quadrupolar magnetic field, analytic solutions are presented for cold, confined, one-species plasmas with spheroidal or spherical boundaries; for higher l values analytic solutions are given only for spherically bounded plasmas. By virtue of the sheared flow present for solutions with l>1, the classical Brillouin ratio (stored rest energy of particles/stored magnetic energy) of unity is exceeded and attains a global limit of 2 at infinitely high l

  7. Cluster-Based Multipolling Sequencing Algorithm for Collecting RFID Data in Wireless LANs

    Science.gov (United States)

    Choi, Woo-Yong; Chatterjee, Mainak

    2015-03-01

    With the growing use of RFID (Radio Frequency Identification), it is becoming important to devise ways to read RFID tags in real time. Access points (APs) of IEEE 802.11-based wireless Local Area Networks (LANs) are being integrated with RFID networks that can efficiently collect real-time RFID data. Several schemes, such as multipolling methods based on the dynamic search algorithm and random sequencing, have been proposed. However, as the number of RFID readers associated with an AP increases, it becomes difficult for the dynamic search algorithm to derive the multipolling sequence in real time. Though multipolling methods can eliminate the polling overhead, we still need to enhance the performance of the multipolling methods based on random sequencing. To that extent, we propose a real-time cluster-based multipolling sequencing algorithm that drastically eliminates more than 90% of the polling overhead, particularly so when the dynamic search algorithm fails to derive the multipolling sequence in real time.

  8. Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions

    Energy Technology Data Exchange (ETDEWEB)

    Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul, E-mail: tavan@physik.uni-muenchen.de [Lehrstuhl für BioMolekulare Optik, Ludig–Maximilians Universität München, Oettingenstr. 67, 80538 München (Germany)

    2015-11-14

    Hamiltonian Dielectric Solvent (HADES) is a recent method [S. Bauer et al., J. Chem. Phys. 140, 104103 (2014)] which enables atomistic Hamiltonian molecular dynamics (MD) simulations of peptides and proteins in dielectric solvent continua. Such simulations become rapidly impractical for large proteins, because the computational effort of HADES scales quadratically with the number N of atoms. If one tries to achieve linear scaling by applying a fast multipole method (FMM) to the computation of the HADES electrostatics, the Hamiltonian character (conservation of total energy, linear, and angular momenta) may get lost. Here, we show that the Hamiltonian character of HADES can be almost completely preserved, if the structure-adapted fast multipole method (SAMM) as recently redesigned by Lorenzen et al. [J. Chem. Theory Comput. 10, 3244-3259 (2014)] is suitably extended and is chosen as the FMM module. By this extension, the HADES/SAMM forces become exact gradients of the HADES/SAMM energy. Their translational and rotational invariance then guarantees (within the limits of numerical accuracy) the exact conservation of the linear and angular momenta. Also, the total energy is essentially conserved—up to residual algorithmic noise, which is caused by the periodically repeated SAMM interaction list updates. These updates entail very small temporal discontinuities of the force description, because the employed SAMM approximations represent deliberately balanced compromises between accuracy and efficiency. The energy-gradient corrected version of SAMM can also be applied, of course, to MD simulations of all-atom solvent-solute systems enclosed by periodic boundary conditions. However, as we demonstrate in passing, this choice does not offer any serious advantages.

  9. Multipole components of 235U photofission

    International Nuclear Information System (INIS)

    Carvalheiro, Z.

    1985-01-01

    The absolute electrofission cross section for 235 U has been experimentally obtained in the energy range 5.8 - 18.0 MeV, using the electron beam of the Linear Accelerator of Institute of Physics of the University of Sao Paulo. From a combined analysis of this cross section and a previously measured photofission cross section, using virtual photon spectra calculated in the Distorted Wave Born Approximation (DWBA), the '' non electric dipole photofission'' cross section σ NDE γ,f (ω) has been obtained, which contains all multipolarities allowed by the reaction Kinematics, except El. This cross section presents a resonant shape, probably associated with the Giant Quadrupole Resonance (GQR). Once the fission channel exhausts a great amount of the Energy Weighted Sum Rule (EWSR), it is therefore the major decay mode of the GQR. All these aspects agree with the ones verified for the other Uranium isotopes previously analysed in this Laboratory. (author) [pt

  10. Microscopic Description of Electric and Magnetic Toroidal Multipoles in Hybrid Orbitals

    Science.gov (United States)

    Hayami, Satoru; Kusunose, Hiroaki

    2018-03-01

    We derive the quantum-mechanical operator expressions of multipoles under the space-time inversion group. We elucidate that electric and magnetic toroidal multipoles, in addition to ordinary non-toroidal ones, are fundamental pieces to express arbitrary electronic degrees of freedom. We show that electric (magnetic) toroidal multipoles higher than the dipole (monopole) can become active in a hybridized-orbital system. We also demonstrate emergent cross-correlated couplings between the electric, magnetic, and elastic degrees of freedom, such as magneto-electric and magneto(electro)-elastic coupling, under toroidal multipole orders.

  11. Multipole Theory in Electromagnetism: Classical, Quantum and Symmetry Aspects, with Applications

    Energy Technology Data Exchange (ETDEWEB)

    Sihvola, Ari [Helsinki University of Technology (Finland)

    2005-03-11

    everything seems to work well with the 'old' multipole theory. But then the focus is shifted to observables associated with the reflection of waves from a surface. And there the classical analysis fails. This gives the motivation for the following chapters where the transformed multipole theory is represented. As expected, the correct multipole balance restores the physicality of the results in the reflection problem. One of the healthy reminders for an electrical engineer-scientist reading the book is the fact that E and B are the primary electric and magnetic fields. The other two field quantities, D and H, are the response fields (which, by the way, are also shown to be origin-dependent and poorly defined in the framework of classical multipole theory). In defence, however, for these poor latter quantities one can mention the many advantages of the engineering-type constitutive relations where D and B are expressed as responses to E and H. An example is the beautiful symmetry and complete analogy between the electric and magnetic quantities (voltage becomes current and vice versa in the duality transformation) which helps us write down solutions to electromagnetic problems from other known cases. From a pragmatic point of view we would also favour the use of quantities like Poynting vector and energy density (which require the H field). Another discussion-provoking question to the authors of the book might be whether their new multipole balance could be broken in the analysis of artificial materials. New nanotechnological discoveries and devices make it look like engineers can do anything. Perhaps in the design of complex media and metamaterials, a hot topic in today?s materials science, such macroscopic responses can be tailored where a certain high-order multipole contribution dominates over other, more basic ones. Multiple Theory in Electromagnetism is suitable for a broad spectrum of readers: solid-state physicists, molecular chemists, theoretical and

  12. BOOK REVIEW: Multipole Theory in Electromagnetism: Classical, Quantum and Symmetry Aspects, with Applications

    Science.gov (United States)

    Sihvola, Ari

    2005-03-01

    ' multipole theory. But then the focus is shifted to observables associated with the reflection of waves from a surface. And there the classical analysis fails. This gives the motivation for the following chapters where the transformed multipole theory is represented. As expected, the correct multipole balance restores the physicality of the results in the reflection problem. One of the healthy reminders for an electrical engineer-scientist reading the book is the fact that E and B are the primary electric and magnetic fields. The other two field quantities, D and H, are the response fields (which, by the way, are also shown to be origin-dependent and poorly\\endcolumn defined in the framework of classical multipole theory). In defence, however, for these poor latter quantities one can mention the many advantages of the engineering-type constitutive relations where D and B are expressed as responses to E and H. An example is the beautiful symmetry and complete analogy between the electric and magnetic quantities (voltage becomes current and vice versa in the duality transformation) which helps us write down solutions to electromagnetic problems from other known cases. From a pragmatic point of view we would also favour the use of quantities like Poynting vector and energy density (which require the H field). Another discussion-provoking question to the authors of the book might be whether their new multipole balance could be broken in the analysis of artificial materials. New nanotechnological discoveries and devices make it look like engineers can do anything. Perhaps in the design of complex media and metamaterials, a hot topic in todayÂ's materials science, such macroscopic responses can be tailored where a certain high-order multipole contribution dominates over other, more basic ones. Multiple Theory in Electromagnetism is suitable for a broad spectrum of readers: solid-state physicists, molecular chemists, theoretical and experimental optics scientists, radiophysics

  13. Multipole Theory in Electromagnetism: Classical, Quantum and Symmetry Aspects, with Applications

    International Nuclear Information System (INIS)

    Sihvola, Ari

    2005-01-01

    ' multipole theory. But then the focus is shifted to observables associated with the reflection of waves from a surface. And there the classical analysis fails. This gives the motivation for the following chapters where the transformed multipole theory is represented. As expected, the correct multipole balance restores the physicality of the results in the reflection problem. One of the healthy reminders for an electrical engineer-scientist reading the book is the fact that E and B are the primary electric and magnetic fields. The other two field quantities, D and H, are the response fields (which, by the way, are also shown to be origin-dependent and poorly defined in the framework of classical multipole theory). In defence, however, for these poor latter quantities one can mention the many advantages of the engineering-type constitutive relations where D and B are expressed as responses to E and H. An example is the beautiful symmetry and complete analogy between the electric and magnetic quantities (voltage becomes current and vice versa in the duality transformation) which helps us write down solutions to electromagnetic problems from other known cases. From a pragmatic point of view we would also favour the use of quantities like Poynting vector and energy density (which require the H field). Another discussion-provoking question to the authors of the book might be whether their new multipole balance could be broken in the analysis of artificial materials. New nanotechnological discoveries and devices make it look like engineers can do anything. Perhaps in the design of complex media and metamaterials, a hot topic in today?s materials science, such macroscopic responses can be tailored where a certain high-order multipole contribution dominates over other, more basic ones. Multiple Theory in Electromagnetism is suitable for a broad spectrum of readers: solid-state physicists, molecular chemists, theoretical and experimental optics scientists, radiophysics experts

  14. Analytic behavior of the QED polarizability function at finite temperature

    International Nuclear Information System (INIS)

    Bernal, A.; Perez, A.

    2012-01-01

    We revisit the analytical properties of the static quasi-photon polarizability function for an electron gas at finite temperature, in connection with the existence of Friedel oscillations in the potential created by an impurity. In contrast with the zero temperature case, where the polarizability is an analytical function, except for the two branch cuts which are responsible for Friedel oscillations, at finite temperature the corresponding function is non analytical, in spite of becoming continuous everywhere on the complex plane. This effect produces, as a result, the survival of the oscillatory behavior of the potential. We calculate the potential at large distances, and relate the calculation to the non-analytical properties of the polarizability.

  15. Polarizability tensor invariants of H2, HD, and D2

    Science.gov (United States)

    Raj, Ankit; Hamaguchi, Hiro-o.; Witek, Henryk A.

    2018-03-01

    We report an exhaustive compilation of wavelength-dependent matrix elements over the mean polarizability (α ¯ ) and polarizability anisotropy (γ) operators for the rovibrational states of the H2, HD, and D2 molecules together with an accompanying computer program for their evaluation. The matrix elements can be readily evaluated using the provided codes for rovibrational states with J = 0-15 and v = 0-4 and for any laser wavelengths in the interval 182.25-1320.6 nm corresponding to popular, commercially available lasers. The presented results substantially extend the scope of the data available in the literature, both in respect of the rovibrational transitions analyzed and the range of covered laser frequencies. The presented detailed tabulation of accurate polarizability tensor invariants is essential for successful realization of our main long-term goal: developing a universal standard for determining absolute Raman cross sections and absolute Raman intensities in experimental Rayleigh and Raman scattering studies of molecules.

  16. The possibility for a pion polarizability measurement at COMPASS

    CERN Document Server

    Guskov, A

    2010-01-01

    The pion electromagnetic structure can be probed in $\\pi^{−}+(A,Z)\\rightarrow\\pi^{-}+(A,Z) + \\gamma$ Compton scattering in inverse kinematics (Primakoff reaction) and described by the electric $(\\alpha_{\\pi})$ and the magnetic $(\\beta_{\\pi})$ polarizabilities that depend on the rigidity of pion’s internal structure as a composite particle. Values for pion polarizabilities can be extracted from the comparison of the differential cross section for scattering of point-like pions with the measured cross section. The opportunity to measure pion polarizability via the Primakoff reaction at the COMPASS experiment was studied with a $\\pi^{−}$ beam of 190 GeV. The obtained results are used for preparation of the new measurement.

  17. Polarizability of Fluid Droplets and the Kerr Effect on Microemulsions

    CERN Document Server

    Lisy, V

    2001-01-01

    Spheroidal fluid droplets immersed in another fluid and thermally fluctuating in the shape are considered. The polarizability of the droplet is evaluated up to the second order in the fluctuation amplitudes. The correlation functions of the polarizability tensor components are found and used to describe the polarized and depolarized scattering of light, and the Kerr effect on microemulsions. By comparison of the theoretical results with the Kerr constant measurements from the literature, we estimate the bending rigidity of the surfactant monolayer that separates the oil and water phases in droplet microemulsions.

  18. Open-ended response theory with polarizable embedding

    DEFF Research Database (Denmark)

    Steindal, Arnfinn Hykkerud; Beerepoot, Maarten T P; Ringholm, Magnus

    2016-01-01

    We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree-Fock and Kohn-Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedding (PE) model. With this new state......-of-the-art multiscale functionality, electric response properties to any order can be calculated for molecules embedded in polarizable atomistic molecular environments ranging from solvents to complex heterogeneous macromolecules such as proteins. In addition, environmental effects on multiphoton absorption (MPA...

  19. Blackbody-radiation correction to the polarizability of helium

    International Nuclear Information System (INIS)

    Puchalski, M.; Jentschura, U. D.; Mohr, P. J.

    2011-01-01

    The correction to the polarizability of helium due to blackbody radiation is calculated near room temperature. A precise theoretical determination of the blackbody radiation correction to the polarizability of helium is essential for dielectric gas thermometry and for the determination of the Boltzmann constant. We find that the correction, for not too high temperature, is roughly proportional to a modified hyperpolarizability (two-color hyperpolarizability), which is different from the ordinary hyperpolarizability of helium. Our explicit calculations provide a definite numerical result for the effect and indicate that the effect of blackbody radiation can be excluded as a limiting factor for dielectric gas thermometry using helium or argon.

  20. Dynamical polarizability of graphene irradiated by circularly polarized ac electric fields

    DEFF Research Database (Denmark)

    Busl, Maria; Platero, Gloria; Jauho, Antti-Pekka

    2012-01-01

    We examine the low-energy physics of graphene in the presence of a circularly polarized electric field in the terahertz regime. Specifically, we derive a general expression for the dynamical polarizability of graphene irradiated by an ac electric field. Several approximations are developed...... that allow one to develop a semianalytical theory for the weak-field regime. The ac field changes qualitatively the single- and many-electron excitations of graphene: Undoped samples may exhibit collective excitations (in contrast to the equilibrium situation), and the properties of the excitations in doped...

  1. Multipole mixtures for (2γ+-2g+) transitions in nonspherical nuclei with N = 90-110

    International Nuclear Information System (INIS)

    Demidov, A.M.; Govor, L.I.; Kurkin, V.A.; Mikhajlov, I.V.

    1999-01-01

    The multipole mixture σ-sings for (2 γ + -2 g + ) transitions of nuclei with neutron number N = 90-110 are considered. It is found that the correlations of the σ-sings (σ γ + -2 g + ) and (4 γ + -4 g + ) transitions and also the anti-correlations of the σ-sings for (2 γ + -2 g + ) and (2 β + -2 g + ) transitions are observed in majority of cases. There are exclusions from these rules due to inter-cation between β- and γ-vibrational excitations, when they approach each other in energy, and as well due to the contribution given by the two-proton configuration of proton Nilsson orbits in the 2 γ + -level [ru

  2. Periodic boundary conditions and the error-controlled fast multipole method

    Energy Technology Data Exchange (ETDEWEB)

    Kabadshow, Ivo

    2012-08-22

    The simulation of pairwise interactions in huge particle ensembles is a vital issue in scientific research. Especially the calculation of long-range interactions poses limitations to the system size, since these interactions scale quadratically with the number of particles. Fast summation techniques like the Fast Multipole Method (FMM) can help to reduce the complexity to O(N). This work extends the possible range of applications of the FMM to periodic systems in one, two and three dimensions with one unique approach. Together with a tight error control, this contribution enables the simulation of periodic particle systems for different applications without the need to know and tune the FMM specific parameters. The implemented error control scheme automatically optimizes the parameters to obtain an approximation for the minimal runtime for a given energy error bound.

  3. Electric dipole strength and dipole polarizability in 48Ca within a fully self-consistent second random–phase approximation

    Directory of Open Access Journals (Sweden)

    D. Gambacurta

    2018-02-01

    Full Text Available The second random–phase–approximation model corrected by a subtraction procedure designed to cure double counting, instabilities, and ultraviolet divergences, is employed for the first time to analyze the dipole strength and polarizability in 48Ca. All the terms of the residual interaction are included, leading to a fully self-consistent scheme. Results are illustrated with two Skyrme parametrizations, SGII and SLy4. Those obtained with the SGII interaction are particularly satisfactory. In this case, the low-lying strength below the neutron threshold is well reproduced and the giant dipole resonance is described in a very satisfactory way especially in its spreading and fragmentation. Spreading and fragmentation are produced in a natural way within such a theoretical model by the coupling of 1 particle-1 hole and 2 particle-2 hole configurations. Owing to this feature, we may provide for the electric polarizability as a function of the excitation energy a curve with a similar slope around the centroid energy of the giant resonance compared to the corresponding experimental results. This represents a considerable improvement with respect to previous theoretical predictions obtained with the random–phase approximation or with several ab-initio models. In such cases, the spreading width of the excitation cannot be reproduced and the polarizability as a function of the excitation energy displays a stiff increase around the predicted centroid energy of the giant resonance.

  4. Electric dipole strength and dipole polarizability in 48Ca within a fully self-consistent second random-phase approximation

    Science.gov (United States)

    Gambacurta, D.; Grasso, M.; Vasseur, O.

    2018-02-01

    The second random-phase-approximation model corrected by a subtraction procedure designed to cure double counting, instabilities, and ultraviolet divergences, is employed for the first time to analyze the dipole strength and polarizability in 48Ca. All the terms of the residual interaction are included, leading to a fully self-consistent scheme. Results are illustrated with two Skyrme parametrizations, SGII and SLy4. Those obtained with the SGII interaction are particularly satisfactory. In this case, the low-lying strength below the neutron threshold is well reproduced and the giant dipole resonance is described in a very satisfactory way especially in its spreading and fragmentation. Spreading and fragmentation are produced in a natural way within such a theoretical model by the coupling of 1 particle-1 hole and 2 particle-2 hole configurations. Owing to this feature, we may provide for the electric polarizability as a function of the excitation energy a curve with a similar slope around the centroid energy of the giant resonance compared to the corresponding experimental results. This represents a considerable improvement with respect to previous theoretical predictions obtained with the random-phase approximation or with several ab-initio models. In such cases, the spreading width of the excitation cannot be reproduced and the polarizability as a function of the excitation energy displays a stiff increase around the predicted centroid energy of the giant resonance.

  5. One-Photon Absorption Properties from a Hybrid Polarizable Density Embedding/Complex Polarization Propagator Approach for Polarizable Solutions

    DEFF Research Database (Denmark)

    Hršak, Dalibor; Nørby, Morten Steen; Coriani, Sonia

    2018-01-01

    We present a formulation of the polarizable density embedding (PDE) method in combination with the complex polarization propagator (CPP) method for the calculation of absorption spectra of molecules in solutions. The method is particularly useful for the calculation of near-edge X-ray absorption...... fine structure (NEXAFS) spectra. We compare the performance of PDE-CPP with the previously formulated polarizable embedding (PE)-CPP model for the calculation of the NEXAFS spectra of adenine, formamide, glycine, and adenosine triphosphate (ATP) in water at the carbon and nitrogen K-edges, as well...

  6. Excitation and photon decay of giant multipole resonances

    International Nuclear Information System (INIS)

    Bertrand, F.E.; Beene, J.R.

    1990-01-01

    A brief review of the excitation of giant multipole resonances via Coulomb excitation is given which emphasizes the very large cross sections that can be realized through this reaction for both isoscalar and isovector resonances. Discussion and results where available, are provide for the measurement of the photon decay of one and two phonon giant resonances. It is pointed out throughout the presentation that the use of E1 photons as a ''tag'' provides a means to observe weakly excited resonances that cannot be observed in the singles spectra. 14 refs., 12 figs., 1 tab

  7. Tests of planar permanent magnet multipole focusing elements

    International Nuclear Information System (INIS)

    Cobb, J.; Tatchyn, R.

    1993-08-01

    In recent work, planar configurations of permanent magnets were proposed as substitutes for conventional current-driven iron quadrupoles in applications limited by small aperture sizes and featuring small beam occupation diameters. Important examples include the configuring of focusing lattices in small-gap insertion devices, and the implementation of compact mini-beta sections on linear or circular machines. In subsequent analysis, this approach was extended to sextupoles and higher-order multipoles. In this paper we report on initial measurements conducted at the Stanford Linear Accelerator Center on recently fabricated planar permanent magnet quadrupoles and sextupoles configured out of SmCo and NdFe/B

  8. Higher order multipoles and splines in plasma simulations

    International Nuclear Information System (INIS)

    Okuda, H.; Cheng, C.Z.

    1978-01-01

    The reduction of spatial grid effects in plasma simulations has been studied numerically using higher order multipole expansions and the spline method in one dimension. It is found that, while keeping the higher order moments such as quadrupole and octopole moments substantially reduces the grid effects, quadratic and cubic splines in general have better stability properties for numerical plasma simulations when the Debye length is much smaller than the grid size. In particular the spline method may be useful in three-dimensional simulations for plasma confinement where the grid size in the axial direction is much greater than the Debye length. (Auth.)

  9. Higher-order multipoles and splines in plasma simulations

    International Nuclear Information System (INIS)

    Okuda, H.; Cheng, C.Z.

    1977-12-01

    Reduction of spatial grid effects in plasma simulations has been studied numerically using higher order multipole expansions and spline method in one dimension. It is found that, while keeping the higher order moments such as quadrupole and octopole moments substantially reduces the grid effects, quadratic and cubic splines in general have better stability properties for numerical plasma simulations when the Debye length is much smaller than the grid size. In particular, spline method may be useful in three dimensional simulations for plasma confinement where the grid size in the axial direction is much greater than the Debye length

  10. Multilevel Fast Multipole Method for Higher Order Discretizations

    DEFF Research Database (Denmark)

    Borries, Oscar Peter; Meincke, Peter; Jorgensen, Erik

    2014-01-01

    The multi-level fast multipole method (MLFMM) for a higher order (HO) discretization is demonstrated on high-frequency (HF) problems, illustrating for the first time how an efficient MLFMM for HO can be achieved even for very large groups. Applying several novel ideas, beneficial to both lower...... order and higher order discretizations, results from a low-memory, high-speed MLFMM implementation of a HO hierarchical discretization are shown. These results challenge the general view that the benefits of HO and HF-MLFMM cannot be combined....

  11. Multipole electromagnetic moments of neutrino in dispersive medium

    International Nuclear Information System (INIS)

    Semikov, V.B.; Smorodinskij, Ya.A.; Gosudarstvennyj Komitet po Ispol'zovaniyu Atomnoj Ehnergii SSSR, Moscow

    1989-01-01

    Four multipole moments for a Dirac and Majorana neutrino in a dispersive medium are calculated viz., the electric monopole (charge), electric dipole, magnetic dipole and anapole dipole moment. For comparison the same quantities are presented in the case of vacuum. The neutrino does not possess an (induced) anapole moment in an isotropic medium; however, in a ferromagnetic such a moment exists and for the Majorana neutrino it is the only electromagnetic cjaracteristic. As an example the cross section for elastic scattering of a Majorana neutrino by nuclei in an isotropic plasma is calculated

  12. Nucleon polarizabilities from deuteron Compton scattering within a Green's function hybrid approach

    Energy Technology Data Exchange (ETDEWEB)

    Hildebrandt, R.P.; Hemmert, T.R. [Technische Universitaet Muenchen, Institut fuer Theoretische Physik (T39), Physik-Department, Garching (Germany); Griesshammer, H.W. [Technische Universitaet Muenchen, Institut fuer Theoretische Physik (T39), Physik-Department, Garching (Germany); Universitaet Erlangen-Nuernberg, Institut fuer Theoretische Physik III, Naturwissenschaftliche Fakultaet I, Erlangen (Germany); The George Washington University, Center for Nuclear Studies, Department of Physics, Washington DC (United States)

    2010-10-15

    We examine elastic Compton scattering from the deuteron for photon energies ranging from zero to 100MeV, using state-of-the-art deuteron wave functions and NN potentials. Nucleon-nucleon rescattering between emission and absorption of the two photons is treated by Green's functions in order to ensure gauge invariance and the correct Thomson limit. With this Green's function hybrid approach, we fulfill the low-energy theorem of deuteron Compton scattering and there is no significant dependence on the deuteron wave function used. Concerning the nucleon structure, we use the chiral effective field theory with explicit {delta} (1232) degrees of freedom within the small-scale expansion up to leading-one-loop order. Agreement with available data is good at all energies. Our 2-parameter fit to all elastic {gamma} d data leads to values for the static isoscalar dipole polarizabilities which are in excellent agreement with the isoscalar Baldin sum rule. Taking this value as additional input, we find {alpha}{sub E}{sup s} = (11.3{+-}0.7(stat){+-}0.6(Baldin){+-}1(theory)){sup .}10{sup -4} fm{sup 3} and {beta}{sub M}{sup s} = (3.2{+-}0.7(stat){+-}0.6(Baldin){+-}1(theory)){sup .}10{sup -4} fm{sup 3} and conclude by comparison to the proton numbers that neutron and proton polarizabilities are the same within rather small errors. (orig.)

  13. Yukawa multipole electrostatics and nontrivial coupling between electrostatic and dispersion interactions in electrolytes

    International Nuclear Information System (INIS)

    Kjellander, Roland; Ramirez, Rosa

    2008-01-01

    An exact treatment of screened electrostatics in electrolyte solutions is presented. In electrolytes the anisotropy of the exponentially decaying electrostatic potential from a molecule extends to the far field region. The full directional dependence of the electrostatic potential from a charged or uncharged molecule remains in the longest range tail (i.e. from all multipole moments). In particular, the range of the potential from an ion and that from an electroneutral polar particle is generally exactly the same. This is in contrast to the case in vacuum or pure polar liquids, where the potential from a single charge is longer ranged than that from a dipole, which is, itself, longer ranged than the one from a quadrupole etc. The orientational dependence of the exponentially screened electrostatic interaction between two molecules in electrolytes is therefore rather complex even at long distances. These facts are formalized in Yukawa multipole expansions of the electrostatic potential and the pair interaction free energy based on the Yukawa function family exp(-κr)/r m , where r is the distance, κ is a decay parameter and m is a positive integer. The expansion is formally exact for electrolytes with molecular solvent and in the primitive model, provided the non-Coulombic interactions between the particles are sufficiently short ranged. The results can also be applied in the Poisson-Boltzmann approximation. Differences and similarities to the ordinary multipole expansion of electrostatics are pointed out. On the other hand, when the non-Coulombic interactions between the constituent particles of the electrolyte solution contain a dispersion 1/r 6 potential, the electrostatic potential from a molecule decays like a power law for long distances rather than as a Yukawa function. This is due to nontrivial coupling between the electrostatic and dispersion interactions. There remains an exponentially decaying component in the electrostatic potential, but it becomes

  14. Partial Molar Volume of Methanol in Water: Effect of Polarizability

    Czech Academy of Sciences Publication Activity Database

    Moučka, F.; Nezbeda, Ivo

    2009-01-01

    Roč. 74, č. 4 (2009), s. 559-563 ISSN 0010-0765 R&D Projects: GA AV ČR IAA400720802 Institutional research plan: CEZ:AV0Z40720504 Keywords : water–methanol mixtures * partial molar volume * polarizability Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.856, year: 2009

  15. Theory and applications of atomic and ionic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Mitroy, J [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Safronova, M S [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Clark, Charles W, E-mail: jxm107@rsphysse.anu.edu.a, E-mail: msafrono@udel.ed, E-mail: charles.clark@nist.go [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, MD 20899-8410 (United States)

    2010-10-28

    Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability. When it comes to microscopic phenomena, the existence of alkaline-earth anions and the recently discovered ability of positrons to bind to many atoms are predominantly due to the polarization interaction. An imperfect knowledge of atomic polarizabilities is presently looming as the largest source of uncertainty in the new generation of optical frequency standards. Accurate polarizabilities for the group I and II atoms and ions of the periodic table have recently become available by a variety of techniques. These include refined many-body perturbation theory and coupled-cluster calculations sometimes combined with precise experimental data for selected transitions, microwave spectroscopy of Rydberg atoms and ions, refractive index measurements in microwave cavities, ab initio calculations of atomic structures using explicitly correlated wavefunctions, interferometry with atom beams and velocity changes of laser cooled atoms induced by an electric field. This review examines existing theoretical methods of determining atomic and ionic polarizabilities, and discusses their relevance to various applications with particular emphasis on cold-atom physics and the metrology of atomic frequency standards. (topical review)

  16. Hyperon polarizabilities in the bound-state soliton model

    International Nuclear Information System (INIS)

    Gobbi, C.; Scoccola, N.N.

    1996-01-01

    A detailed calculation of electric and magnetic static polarizabilities of octet hyperons is presented in the framework of the bound-state soliton model. Both seagull and dispersive contributions are considered, and the results are compared with different model predictions. (orig.)

  17. Molecular polarizabilities and susceptibilities from Frost-model wavefunctions

    International Nuclear Information System (INIS)

    Amos, A.T.; Yoffe, J.A.

    1975-01-01

    Average polarizabilities and susceptibilities of a number of molecules are computed from Frost-model wavefunctions using a form of symmetry-adapted double perturbation theory. The anisotropy of α and chi is found for a few molecules using the elliptical Gaussian form of the Frost model. The results obtained are in reasonable agreement with experiment and other calculated values

  18. Theory and applications of atomic and ionic polarizabilities

    International Nuclear Information System (INIS)

    Mitroy, J; Safronova, M S; Clark, Charles W

    2010-01-01

    Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability. When it comes to microscopic phenomena, the existence of alkaline-earth anions and the recently discovered ability of positrons to bind to many atoms are predominantly due to the polarization interaction. An imperfect knowledge of atomic polarizabilities is presently looming as the largest source of uncertainty in the new generation of optical frequency standards. Accurate polarizabilities for the group I and II atoms and ions of the periodic table have recently become available by a variety of techniques. These include refined many-body perturbation theory and coupled-cluster calculations sometimes combined with precise experimental data for selected transitions, microwave spectroscopy of Rydberg atoms and ions, refractive index measurements in microwave cavities, ab initio calculations of atomic structures using explicitly correlated wavefunctions, interferometry with atom beams and velocity changes of laser cooled atoms induced by an electric field. This review examines existing theoretical methods of determining atomic and ionic polarizabilities, and discusses their relevance to various applications with particular emphasis on cold-atom physics and the metrology of atomic frequency standards. (topical review)

  19. Polarizability and Aqueous Solvation of the Sulfate Dianion

    Czech Academy of Sciences Publication Activity Database

    Jungwirth, Pavel; Curtis, J. E.; Tobias, D. J.

    2003-01-01

    Roč. 367, - (2003), s. 704-710 ISSN 0009-2614 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : polarizability * aqueous solvation * dianion Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.438, year: 2003

  20. Polarizability effects on the structure and dynamics of ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Cavalcante, Ary de Oliveira, E-mail: arycavalcante@ufam.edu.br [Institute of Chemistry, University of Campinas – UNICAMP, Cx. P. 6154, Campinas, SP 13084-862 (Brazil); Departamento de Química, Universidade Federal do Amazonas, Av. Rodrigo Octávio, 6200, Coroado, Manaus, AM (Brazil); Ribeiro, Mauro C. C. [Laboratório de Espectroscopia Molecular, Instituto de Química, Universidade de São Paulo, São Paulo, SP C.P. 26077, 05513 970 São Paulo, SP (Brazil); Skaf, Munir S. [Institute of Chemistry, University of Campinas – UNICAMP, Cx. P. 6154, Campinas, SP 13084-862 (Brazil)

    2014-04-14

    Polarization effects on the structure and dynamics of ionic liquids are investigated using molecular dynamics simulations. Four different ionic liquids were simulated, formed by the anions Cl{sup −} and PF{sub 6}{sup −}, treated as single fixed charge sites, and the 1-n-alkyl-3-methylimidazolium cations (1-ethyl and 1-butyl-), which are polarizable. The partial charge fluctuation of the cations is provided by the electronegativity equalization model (EEM) and a complete parameter set for the cations electronegativity (χ) and hardness (J) is presented. Results obtained from a non-polarizable model for the cations are also reported for comparison. Relative to the fixed charged model, the equilibrium structure of the first solvation shell around the imidazolium cations shows that inclusion of EEM polarization forces brings cations closer to each other and that anions are preferentially distributed above and below the plane of the imidazolium ring. The polarizable model yields faster translational and reorientational dynamics than the fixed charges model in the rotational-diffusion regime. In this sense, the polarizable model dynamics is in better agreement with the experimental data.

  1. Electro-optical parameters of bond polarizability model for aluminosilicates.

    Science.gov (United States)

    Smirnov, Konstantin S; Bougeard, Daniel; Tandon, Poonam

    2006-04-06

    Electro-optical parameters (EOPs) of bond polarizability model (BPM) for aluminosilicate structures were derived from quantum-chemical DFT calculations of molecular models. The tensor of molecular polarizability and the derivatives of the tensor with respect to the bond length are well reproduced with the BPM, and the EOPs obtained are in a fair agreement with available experimental data. The parameters derived were found to be transferable to larger molecules. This finding suggests that the procedure used can be applied to systems with partially ionic chemical bonds. The transferability of the parameters to periodic systems was tested in molecular dynamics simulation of the polarized Raman spectra of alpha-quartz. It appeared that the molecular Si-O bond EOPs failed to reproduce the intensity of peaks in the spectra. This limitation is due to large values of the longitudinal components of the bond polarizability and its derivative found in the molecular calculations as compared to those obtained from periodic DFT calculations of crystalline silica polymorphs by Umari et al. (Phys. Rev. B 2001, 63, 094305). It is supposed that the electric field of the solid is responsible for the difference of the parameters. Nevertheless, the EOPs obtained can be used as an initial set of parameters for calculations of polarizability related characteristics of relevant systems in the framework of BPM.

  2. Substituent effects of the alkyl groups: Polarity vs. polarizability

    Czech Academy of Sciences Publication Activity Database

    Exner, Otto; Böhm, S.

    -, č. 17 (2007), s. 2870-2876 ISSN 1434-193X Institutional research plan: CEZ:AV0Z40550506 Keywords : density functional calculations * hyperconjugation * inductive effect * polarizability Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.914, year: 2007

  3. A coarse-grained polarizable force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate

    Science.gov (United States)

    Zeman, Johannes; Uhlig, Frank; Smiatek, Jens; Holm, Christian

    2017-12-01

    We present a coarse-grained polarizable molecular dynamics force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIm][PF6]). For the treatment of electronic polarizability, we employ the Drude model. Our results show that the new explicitly polarizable force field reproduces important static and dynamic properties such as mass density, enthalpy of vaporization, diffusion coefficients, or electrical conductivity in the relevant temperature range. In situations where an explicit treatment of electronic polarizability might be crucial, we expect the force field to be an improvement over non-polarizable models, while still profiting from the reduction of computational cost due to the coarse-grained representation.

  4. Multipole resonance in the interaction of a spherical Ag nanoparticle with an emitting dipole

    International Nuclear Information System (INIS)

    Liu Jia-Dong; Song Feng; Zhang Jun; Wang Feng-Xiao; Wang Li-Chao; Liu Shu-Jing

    2014-01-01

    The effect of multipole resonance in the interaction between a spherical metallic nanoparticle (MNP) and an emitting dipole is studied with the Mie theory. The results show that the absorption peak of the MNP with respect to the field of the emitting dipole is blue-shifted with the decrease of the spacing between MNP and emitting dipole due to the enhanced multipole resonance. At a short distance, the enhanced multipole terms of scattering are not obvious compared with the dipole term. For the decay rate of the emitting dipole, multipole resonance brings about the enhancement of it largely at short spacing. For the radiative decay rate, the behavior is quite different. The dipole term is dominant at a short spacing, and the multipole term is dominant at a larger spacing. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

  5. Acoustic scattering by multiple elliptical cylinders using collocation multipole method

    International Nuclear Information System (INIS)

    Lee, Wei-Ming

    2012-01-01

    This paper presents the collocation multipole method for the acoustic scattering induced by multiple elliptical cylinders subjected to an incident plane sound wave. To satisfy the Helmholtz equation in the elliptical coordinate system, the scattered acoustic field is formulated in terms of angular and radial Mathieu functions which also satisfy the radiation condition at infinity. The sound-soft or sound-hard boundary condition is satisfied by uniformly collocating points on the boundaries. For the sound-hard or Neumann conditions, the normal derivative of the acoustic pressure is determined by using the appropriate directional derivative without requiring the addition theorem of Mathieu functions. By truncating the multipole expansion, a finite linear algebraic system is derived and the scattered field can then be determined according to the given incident acoustic wave. Once the total field is calculated as the sum of the incident field and the scattered field, the near field acoustic pressure along the scatterers and the far field scattering pattern can be determined. For the acoustic scattering of one elliptical cylinder, the proposed results match well with the analytical solutions. The proposed scattered fields induced by two and three elliptical–cylindrical scatterers are critically compared with those provided by the boundary element method to validate the present method. Finally, the effects of the convexity of an elliptical scatterer, the separation between scatterers and the incident wave number and angle on the acoustic scattering are investigated.

  6. Scalable force directed graph layout algorithms using fast multipole methods

    KAUST Repository

    Yunis, Enas Abdulrahman

    2012-06-01

    We present an extension to ExaFMM, a Fast Multipole Method library, as a generalized approach for fast and scalable execution of the Force-Directed Graph Layout algorithm. The Force-Directed Graph Layout algorithm is a physics-based approach to graph layout that treats the vertices V as repelling charged particles with the edges E connecting them acting as springs. Traditionally, the amount of work required in applying the Force-Directed Graph Layout algorithm is O(|V|2 + |E|) using direct calculations and O(|V| log |V| + |E|) using truncation, filtering, and/or multi-level techniques. Correct application of the Fast Multipole Method allows us to maintain a lower complexity of O(|V| + |E|) while regaining most of the precision lost in other techniques. Solving layout problems for truly large graphs with millions of vertices still requires a scalable algorithm and implementation. We have been able to leverage the scalability and architectural adaptability of the ExaFMM library to create a Force-Directed Graph Layout implementation that runs efficiently on distributed multicore and multi-GPU architectures. © 2012 IEEE.

  7. Multipole decomposition analysis of the 27Al, 90Zr, 208Pb(p, n) reactions at 295 MeV

    International Nuclear Information System (INIS)

    Wakasa, T.; Greenfield, M.B.; Koori, N.; Okihana, A.; Hatanaka, K.

    1996-01-01

    Differential cross sections at θ lab between 0 and 15 and the polarization transfer D NN at zero degrees for the 27 Al, 90 Zr, 208 Pb(p,n) reactions are measured at a bombarding energy of 295 MeV. A multipole decomposition (MD) technique is applied to extract L=0, L=1, and L≥2 contributions to the cross sections. The summed Gamow-Teller strength B(GT) is compared with shell-model calculations for the 27 Al(p,n) and 90 Zr(p,n) reactions. The usefulness of the polarization transfer observable in the MD analysis is discussed. (orig.)

  8. Polarizabilities and hyperpolarizabilities for the atoms Al, Si, P, S, Cl, and Ar: Coupled cluster calculations.

    Science.gov (United States)

    Lupinetti, Concetta; Thakkar, Ajit J

    2005-01-22

    Accurate static dipole polarizabilities and hyperpolarizabilities are calculated for the ground states of the Al, Si, P, S, Cl, and Ar atoms. The finite-field computations use energies obtained with various ab initio methods including Moller-Plesset perturbation theory and the coupled cluster approach. Excellent agreement with experiment is found for argon. The experimental alpha for Al is likely to be in error. Only limited comparisons are possible for the other atoms because hyperpolarizabilities have not been reported previously for most of these atoms. Our recommended values of the mean dipole polarizability (in the order Al-Ar) are alpha/e(2)a(0) (2)E(h) (-1)=57.74, 37.17, 24.93, 19.37, 14.57, and 11.085 with an error estimate of +/-0.5%. The recommended values of the mean second dipole hyperpolarizability (in the order Al-Ar) are gamma/e(4)a(0) (4)E(h) (-3)=2.02 x 10(5), 4.31 x 10(4), 1.14 x 10(4), 6.51 x 10(3), 2.73 x 10(3), and 1.18 x 10(3) with an error estimate of +/-2%. Our recommended polarizability anisotropy values are Deltaalpha/e(2)a(0) (2)E(h) (-1)=-25.60, 8.41, -3.63, and 1.71 for Al, Si, S, and Cl respectively, with an error estimate of +/-1%. The recommended hyperpolarizability anisotropies are Deltagamma/e(4)a(0) (4)E(h) (-3)=-3.88 x 10(5), 4.16 x 10(4), -7.00 x 10(3), and 1.65 x 10(3) for Al, Si, S, and Cl, respectively, with an error estimate of +/-4%. (c) 2005 American Institute of Physics.

  9. Pion photoproduction in nucleons at low energies

    International Nuclear Information System (INIS)

    Carvalho, F.A.B.R. de.

    1983-01-01

    A new semiphenomenological analysis of the multipoles for pion photoproduction from nucleons, in the region of the first π-N resonance is presented. Through an energy dependent model, multipoles with isospin 1/2 and 3/2 and total angular momentum J [pt

  10. 4fn-15d centroid shift in lanthanides and relation with anion polarizability, covalency, and cation electronegativity

    International Nuclear Information System (INIS)

    Dorenbos, P.; Andriessen, J.; Eijk, C.W.E. van

    2003-01-01

    Data collected on the centroid shift of the 5d-configuration of Ce 3+ in oxide and fluoride compounds were recently analyzed with a model involving the correlated motion between 5d-electron and ligand electrons. The correlation effects are proportional to the polarizability of the anion ligands and it leads, like covalency, to lowering of the 5d-orbital energies. By means of ab initio Hartree-Fock-LCAO calculations including configuration interaction the contribution from covalency and correlated motion to the centroid shift are determined separately for Ce 3+ in various compounds. It will be shown that in fluoride compounds, covalency provides an insignificant contribution. In oxides, polarizability appears to be of comparable importance as covalency

  11. High Precision Measurement of the Neutron Polarizabilities via Compton Scattering on Deuterium at HI γS

    Science.gov (United States)

    Sikora, Mark

    2016-09-01

    The electric (αn) and magnetic (βn) polarizabilities of the neutron are fundamental properties arising from its internal structure which describe the nucleon's response to applied electromagnetic fields. Precise measurements of the polarizabilities provide crucial constraints on models of Quantum Chromodynamics (QCD) in the low energy regime such as Chiral Effective Field Theories as well as emerging ab initio calculations from lattice-QCD. These values also contribute the most uncertainty to theoretical determinations of the proton-neutron mass difference. Historically, the experimental challenges to measuring αn and βn have been due to the difficulty in obtaining suitable targets and sufficiently intense beams, leading to significant statistical uncertainties. To address these issues, a program of Compton scattering experiments on the deuteron is underway at the High Intensity Gamma Source (HI γS) at Duke University with the aim of providing the world's most precise measurement of αn and βn. We report measurements of the Compton scattering differential cross section obtained at incident photon energies of 65 and 85 MeV and discuss the sensitivity of these data to the polarizabilities.

  12. High Precision Measurement of the Neutron Polarizabilities via Compton Scattering on Deuterium at Eγ=65 MeV

    Science.gov (United States)

    Sikora, Mark; Compton@HIGS Team

    2017-01-01

    The electric (αn) and magnetic (βn) polarizabilities of the neutron are fundamental properties arising from its internal structure which describe the nucleon's response to applied electromagnetic fields. Precise measurements of the polarizabilities provide crucial constraints on models of Quantum Chromodynamics (QCD) in the low energy regime such as Chiral Effective Field Theories as well as emerging ab initio calculations from lattice-QCD. These values also contribute the most uncertainty to theoretical determinations of the proton-neutron mass difference. Historically, the experimental challenges to measuring αn and βn have been due to the difficulty in obtaining suitable targets and sufficiently intense beams, leading to significant statistical uncertainties. To address these issues, a program of Compton scattering experiments on the deuteron is underway at the High Intensity Gamma Source (HI γS) at Duke University with the aim of providing the world's most precise measurement of αn and βn. We report measurements of the Compton scattering differential cross section obtained at an incident photon energy of 65 MeV and discuss the sensitivity of these data to the polarizabilities.

  13. Band gap and polarizability of boro-tellurite glass: Influence of erbium ions

    Science.gov (United States)

    Said Mahraz, Zahra Ashur; Sahar, M. R.; Ghoshal, S. K.

    2014-08-01

    Understanding the influence of rare earth ions in improving the structural and optical properties of inorganic glasses are the key issues. Er3+-doped zinc boro-tellurite glasses with composition 30B2O3-10ZnO-(60-x) TeO2-xEr2O3 are prepared (x = 0, 0.5, 1, 1.5 and 2 mol%) using melt quenching technique. The physical and optical characterizations are measured by density and UV-Vis-IR absorption spectroscopy. The color of the glass changed from light yellow to deep pink due to the introduction of Er3+ ions. The maximum density is found to be ∼4.73 g cm-3 for 1 mol% of Er3+ doping. The variations in the polarizability (6.7-6.8 cm3) and the molar volume (27.987-28.827 cm3 mol-1) with dopant concentration are ascribed to the formation of non-bridging oxygen. This observation is consistent with the alteration of number of bonds per unit volume. The direct and indirect optical band gaps are increased while the phonon cut-off wavelength and Urbach energy decreased with the increase of erbium content. A high density and wide transparency range in VIS-IR area are achieved. Our results on high refractive index (∼2.416) and polarizability suggest that these glasses are potential for photonics, solid state lasers and communications devices.

  14. Exact-exchange time-dependent density-functional theory for static and dynamic polarizabilities

    International Nuclear Information System (INIS)

    Hirata, So; Ivanov, Stanislav; Bartlett, Rodney J.; Grabowski, Ireneusz

    2005-01-01

    Time-dependent density-functional theory (TDDFT) employing the exact-exchange functional has been formulated on the basis of the optimized-effective-potential (OEP) method of Talman and Shadwick for second-order molecular properties and implemented into a Gaussian-basis-set, trial-vector algorithm. The only approximation involved, apart from the lack of correlation effects and the use of Gaussian-type basis functions, was the consistent use of the adiabatic approximation in the exchange kernel and in the linear response function. The static and dynamic polarizabilities and their anisotropy predicted by the TDDFT with exact exchange (TDOEP) agree accurately with the corresponding values from time-dependent Hartree-Fock theory, the exact-exchange counterpart in the wave function theory. The TDOEP is free from the nonphysical asymptotic decay of the exchange potential of most conventional density functionals or from any other manifestations of the incomplete cancellation of the self-interaction energy. The systematic overestimation of the absolute values and dispersion of polarizabilities that plagues most conventional TDDFT cannot be seen in the TDOEP

  15. Fast Multipole-Based Preconditioner for Sparse Iterative Solvers

    KAUST Repository

    Ibeid, Huda; Yokota, Rio; Keyes, David E.

    2014-01-01

    Among optimal hierarchical algorithms for the computational solution of elliptic problems, the Fast Multipole Method (FMM) stands out for its adaptability to emerging architectures, having high arithmetic intensity, tunable accuracy, and relaxed global synchronization requirements. We demonstrate that, beyond its traditional use as a solver in problems for which explicit free-space kernel representations are available, the FMM has applicability as a preconditioner in finite domain elliptic boundary value problems, by equipping it with boundary integral capability for finite boundaries and by wrapping it in a Krylov method for extensibility to more general operators. Compared with multilevel methods, it is capable of comparable algebraic convergence rates down to the truncation error of the discretized PDE, and it has superior multicore and distributed memory scalability properties on commodity architecture supercomputers.

  16. The low-lying collective multipole response of atomic nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Spieker, Mark; Derya, Vera; Hennig, Andreas; Pickstone, Simon G.; Prill, Sarah; Vielmetter, Vera; Weinert, Michael; Wilhelmy, Julius; Zilges, Andreas [Institute for Nuclear Physics, University of Cologne, Cologne (Germany); Petkov, Pavel [Institute for Nuclear Physics, University of Cologne, Cologne (Germany); INRNE, Bulgarian Academy of Sciences, Sofia (Bulgaria); National Institute for Physics and Nuclear Engineering, Bucharest (Romania)

    2016-07-01

    We present experimental results on the low-lying multipole response, which were obtained with the recently established DSA-method in Cologne. Nuclear level lifetimes in the sub-ps regime are extracted by means of centroid-shifts utilizing the (p,p{sup '}γ) reaction at the 10 MV FN-Tandem accelerator in Cologne. The scattered protons are coincidently detected with the deexciting γ rays using the SONIC rate at HORUS detector array, which allows for a precise determination of the reaction kinematics. In addition to the pioneering results on octupole and hexadecapole mixed-symmetry states of {sup 96}Ru, this contribution will feature new results on low-lying quadrupole-octupole coupled states and on the low-lying E2 strength of {sup 112,114}Sn, which was recently discussed to be generated due to a quadrupole-type oscillation of the neutron skin against the isospin-saturated core.

  17. Point sources and multipoles in inverse scattering theory

    CERN Document Server

    Potthast, Roland

    2001-01-01

    Over the last twenty years, the growing availability of computing power has had an enormous impact on the classical fields of direct and inverse scattering. The study of inverse scattering, in particular, has developed rapidly with the ability to perform computational simulations of scattering processes and led to remarkable advances in a range of applications, from medical imaging and radar to remote sensing and seismic exploration. Point Sources and Multipoles in Inverse Scattering Theory provides a survey of recent developments in inverse acoustic and electromagnetic scattering theory. Focusing on methods developed over the last six years by Colton, Kirsch, and the author, this treatment uses point sources combined with several far-reaching techniques to obtain qualitative reconstruction methods. The author addresses questions of uniqueness, stability, and reconstructions for both two-and three-dimensional problems.With interest in extracting information about an object through scattered waves at an all-ti...

  18. Distorted black holes in terms of multipole moments

    International Nuclear Information System (INIS)

    Suen, W.

    1986-01-01

    In terms of a multipole-moment formalism previously developed for non-asymptotically-flat systems in general relativity, the metric of a Schwarzschild black hole in an external quadrupolar gravitational field is studied. Among other results, we find that the black hole develops an induced quadrupole moment, which in turn generates a tidal field opposing the applied field. This effect, plus the fact that the horizon cannot expand when a quasistatic tidal force is applied, can be described in terms of effective 2-dimensional elastic moduli for the black-hole horizon. The bulk modulus is kappa = ∞, and the shear modulus is mu = -63/(20πM), where M is the hole's mass

  19. Dynamical Aperture Control in Accelerator Lattices With Multipole Potentials

    CERN Document Server

    Morozov, I

    2017-01-01

    We develop tools for symbolic representation of a non-linear accelerator model and analytical methods for description of non-linear dynamics. Information relevant to the dynamic aperture (DA) is then obtained from this model and can be used for indirect DA control or as a complement to direct numerical optimization. We apply two analytical methods and use multipole magnets to satisfy derived analytical constraints. The accelerator model is represented as a product of unperturbed and perturbed exponential operators with the exponent of the perturbed operator given as a power series in the perturbation parameter. Normal forms can be applied to this representation and the lattice parameters are used to control the normal form Hamiltonian and normal form transformation. Hamiltonian control is used to compute a control term or controlled operator. Lattice parameters are then fitted to satisfy the imposed control constraints. Theoretical results, as well as illustrative examples, are presented.

  20. Fourier-Based Fast Multipole Method for the Helmholtz Equation

    KAUST Repository

    Cecka, Cris

    2013-01-01

    The fast multipole method (FMM) has had great success in reducing the computational complexity of solving the boundary integral form of the Helmholtz equation. We present a formulation of the Helmholtz FMM that uses Fourier basis functions rather than spherical harmonics. By modifying the transfer function in the precomputation stage of the FMM, time-critical stages of the algorithm are accelerated by causing the interpolation operators to become straightforward applications of fast Fourier transforms, retaining the diagonality of the transfer function, and providing a simplified error analysis. Using Fourier analysis, constructive algorithms are derived to a priori determine an integration quadrature for a given error tolerance. Sharp error bounds are derived and verified numerically. Various optimizations are considered to reduce the number of quadrature points and reduce the cost of computing the transfer function. © 2013 Society for Industrial and Applied Mathematics.

  1. On some orthogonality properties of Maxwell's multipole vectors

    International Nuclear Information System (INIS)

    Gramada, Apostol

    2007-01-01

    We determine the location of the expansion points with respect to which the two Maxwell's multipole vectors of the quadrupole moment and the dipole vector of a distribution of charge form an orthogonal trihedron. We find that with respect to these 'orthogonality centres' both the dipole and the quadrupole moments are each characterized by a single real parameter. We further show that the orthogonality centres coincide with the stationary points of the magnitude of the quadrupole moment and, therefore, they can be seen as an extension of the concept of centre of the dipole moment of a neutral system introduced previously in the literature. The nature of the stationary points then provides the means for the classification of a distribution of charge in two different categories

  2. Fast Multipole-Based Preconditioner for Sparse Iterative Solvers

    KAUST Repository

    Ibeid, Huda

    2014-05-04

    Among optimal hierarchical algorithms for the computational solution of elliptic problems, the Fast Multipole Method (FMM) stands out for its adaptability to emerging architectures, having high arithmetic intensity, tunable accuracy, and relaxed global synchronization requirements. We demonstrate that, beyond its traditional use as a solver in problems for which explicit free-space kernel representations are available, the FMM has applicability as a preconditioner in finite domain elliptic boundary value problems, by equipping it with boundary integral capability for finite boundaries and by wrapping it in a Krylov method for extensibility to more general operators. Compared with multilevel methods, it is capable of comparable algebraic convergence rates down to the truncation error of the discretized PDE, and it has superior multicore and distributed memory scalability properties on commodity architecture supercomputers.

  3. Communications overlapping in fast multipole particle dynamics methods

    International Nuclear Information System (INIS)

    Kurzak, Jakub; Pettitt, B. Montgomery

    2005-01-01

    In molecular dynamics the fast multipole method (FMM) is an attractive alternative to Ewald summation for calculating electrostatic interactions due to the operation counts. However when applied to small particle systems and taken to many processors it has a high demand for interprocessor communication. In a distributed memory environment this demand severely limits applicability of the FMM to systems with O(10 K atoms). We present an algorithm that allows for fine grained overlap of communication and computation, while not sacrificing synchronization and determinism in the equations of motion. The method avoids contention in the communication subsystem making it feasible to use the FMM for smaller systems on larger numbers of processors. Our algorithm also facilitates application of multiple time stepping techniques within the FMM. We present scaling at a reasonably high level of accuracy compared with optimized Ewald methods

  4. Measurement of the charged pion polarizability at COMPASS

    International Nuclear Information System (INIS)

    Nagel, Thiemo Christian Ingo

    2012-01-01

    The reaction π - +Z→π - +γ+Z in which a photon is produced by a beam pion scattering off a quasi-real photon of the Coulomb field of the target nucleus is identified experimentally by the tiny magnitude of the momentum transfer to the nucleus. This process gives access to the charged pion polarizabilities α π and β π whose experimental determination constitutes an important test of Chiral Perturbation Theory. In this work, the pion polarizability is obtained as α π =(1.9±0.7 stat. ±0.8 syst. ) x 10 -4 fm 3 from data taken with 190 GeV/c hadron beam provided by SPS to the COMPASS experiment at CERN in November 2009 and under the assumption of α π +β π =0.

  5. Measurement of the charged pion polarizability at COMPASS

    Energy Technology Data Exchange (ETDEWEB)

    Nagel, Thiemo Christian Ingo

    2012-09-26

    The reaction {pi}{sup -}+Z{yields}{pi}{sup -}+{gamma}+Z in which a photon is produced by a beam pion scattering off a quasi-real photon of the Coulomb field of the target nucleus is identified experimentally by the tiny magnitude of the momentum transfer to the nucleus. This process gives access to the charged pion polarizabilities {alpha}{sub {pi}} and {beta}{sub {pi}} whose experimental determination constitutes an important test of Chiral Perturbation Theory. In this work, the pion polarizability is obtained as {alpha}{sub {pi}}=(1.9{+-}0.7{sub stat.}{+-}0.8{sub syst.}) x 10{sup -4} fm{sup 3} from data taken with 190 GeV/c hadron beam provided by SPS to the COMPASS experiment at CERN in November 2009 and under the assumption of {alpha}{sub {pi}}+{beta}{sub {pi}}=0.

  6. Modified multipole structure for electron cyclotron resonance ion sources

    Energy Technology Data Exchange (ETDEWEB)

    Suominen, P.

    2006-07-01

    Highly-charged heavy-ion beams are usually produced with Electron Cyclotron Resonance Ion Sources (ECRIS) where the microwave heated plasma is confined in a strong magnetic field. The magnetic field is divided into an axial part (produced by solenoid magnets) and to a radial part (produced by multipole magnet). Experiments have shown that the radial magnetic field component plays a crucial role in the production of highly-charged ions. However, in several modern ECRIS the radial magnetic field strength is below the optimum value, mainly due to the limits in permanent magnet technology. Unfortunately, methods to increase the radial magnetic field strength while still using permanent magnets are often limited. In this thesis work new techniques to improve the radial magnetic field have been studied by simulations and experiments. Due to the computer simulations performed a remarkable radial magnetic field improvement was reached with a relatively simple and cost-effective idea called the Modified MultiPole Structure (MMPS). The MMPS differs strongly from former studies as here the magnetic field is increased only locally without affecting the plasma size. It was not known how this would affect the properties of the plasma and production of highly-charged heavy ions. Consequently, the idea had to be studied experimentally and a new MMPS plasma chamber prototype was designed and constructed for the JYFL 6.4 GHz ECRIS. The new construction is versatile and made it possible to perform several new types of measurements. These showed that the MMPS works well and is especially applicable to increase very high charge-state ion production. Typically the ion current increases by a factor of 2 - 3 in the case of highly charged ions such as Ar16+. (orig.)

  7. Modified multipole structure for electron cyclotron resonance ion sources

    International Nuclear Information System (INIS)

    Suominen, P.

    2006-01-01

    Highly-charged heavy-ion beams are usually produced with Electron Cyclotron Resonance Ion Sources (ECRIS) where the microwave heated plasma is confined in a strong magnetic field. The magnetic field is divided into an axial part (produced by solenoid magnets) and to a radial part (produced by multipole magnet). Experiments have shown that the radial magnetic field component plays a crucial role in the production of highly-charged ions. However, in several modern ECRIS the radial magnetic field strength is below the optimum value, mainly due to the limits in permanent magnet technology. Unfortunately, methods to increase the radial magnetic field strength while still using permanent magnets are often limited. In this thesis work new techniques to improve the radial magnetic field have been studied by simulations and experiments. Due to the computer simulations performed a remarkable radial magnetic field improvement was reached with a relatively simple and cost-effective idea called the Modified MultiPole Structure (MMPS). The MMPS differs strongly from former studies as here the magnetic field is increased only locally without affecting the plasma size. It was not known how this would affect the properties of the plasma and production of highly-charged heavy ions. Consequently, the idea had to be studied experimentally and a new MMPS plasma chamber prototype was designed and constructed for the JYFL 6.4 GHz ECRIS. The new construction is versatile and made it possible to perform several new types of measurements. These showed that the MMPS works well and is especially applicable to increase very high charge-state ion production. Typically the ion current increases by a factor of 2 - 3 in the case of highly charged ions such as Ar 16+ . (orig.)

  8. Parallel Fast Multipole Boundary Element Method for crustal dynamics

    International Nuclear Information System (INIS)

    Quevedo, Leonardo; Morra, Gabriele; Mueller, R Dietmar

    2010-01-01

    Crustal faults and sharp material transitions in the crust are usually represented as triangulated surfaces in structural geological models. The complex range of volumes separating such surfaces is typically three-dimensionally meshed in order to solve equations that describe crustal deformation with the finite-difference (FD) or finite-element (FEM) methods. We show here how the Boundary Element Method, combined with the Multipole approach, can revolutionise the calculation of stress and strain, solving the problem of computational scalability from reservoir to basin scales. The Fast Multipole Boundary Element Method (Fast BEM) tackles the difficulty of handling the intricate volume meshes and high resolution of crustal data that has put classical Finite 3D approaches in a performance crisis. The two main performance enhancements of this method: the reduction of required mesh elements from cubic to quadratic with linear size and linear-logarithmic runtime; achieve a reduction of memory and runtime requirements allowing the treatment of a new scale of geodynamic models. This approach was recently tested and applied in a series of papers by [1, 2, 3] for regional and global geodynamics, using KD trees for fast identification of near and far-field interacting elements, and MPI parallelised code on distributed memory architectures, and is now in active development for crustal dynamics. As the method is based on a free-surface, it allows easy data transfer to geological visualisation tools where only changes in boundaries and material properties are required as input parameters. In addition, easy volume mesh sampling of physical quantities enables direct integration with existing FD/FEM code.

  9. Dipole polarizability and neutron skin in {sup 68}Ni

    Energy Technology Data Exchange (ETDEWEB)

    Rossi, Dominic [GSI Darmstadt (Germany); Univ. Mainz (Germany); NSCL, MSU (United States); Aumann, Thomas [TU Darmstadt (Germany); Boretzky, Konstanze [GSI Darmstadt (Germany); Collaboration: R3B-Collaboration

    2014-07-01

    The symmetry energy term E{sub sym} of the nuclear equation-of-state describes fundamental phenomena both in nuclear physics and in astrophysics. The electric dipole (E1) response of nuclei as a function of the isospin asymmetry is driven by E{sub sym} and in particular by its density dependence. Studies of the Pygmy Dipole Resonance (PDR) in exotic nuclei have been used to constrain E{sub sym} or the neutron skin thickness ΔR{sub n,p}. The electric dipole polarizability α{sub D}, being very sensitive to the low-lying E1 strength, is correlated to ΔR{sub n,p} in a robust and only moderately less model-dependent manner [PRC 81, 051303 (2010)]. Recently, for the stable nucleus, 208Pb the neutron skin thickness was extracted from the measured αD. Here, a first experimental determination of α{sub D} in an unstable nucleus and the derivation of its ΔR{sub n,p} will be reported. Coulomb excitation in inverse kinematics at the R3B-LAND setup at GSI allows for the investigation of the dipole strength distribution in the neutron-rich {sup 68}Ni covering the pygmy (PDR) and giant dipole resonance (GDR). The E1 strength distribution in the neutron-rich {sup 68}Ni covering the pygmy (PDR) and giant dipole resonance (GDR) s investigated using the R3B-LAND setup at GSI. From the E1 strength distribution in {sup 68}Ni measured using the R3B-LAND setup at GSI, the resonance parameters for the observed PDR at 9.55(17) MeV and the giant dipole resonance at 17.1(2) MeV are determined. In combination with results from Wieland et al. [PRL 102, 092502 (2009)] an unexpectedly large direct photon-decay branching ratio of 7(2) is observed for the PDR. The measured α{sub D} of 3.40(23) fm{sup 3} is compared to relativistic RPA calculations yielding ΔR{sub n,p} of 0.17(2) fm for {sup 68}Ni.

  10. Active and passive compensation of APPLE II-introduced multipole errors through beam-based measurement

    Energy Technology Data Exchange (ETDEWEB)

    Chung, Ting-Yi; Huang, Szu-Jung; Fu, Huang-Wen; Chang, Ho-Ping; Chang, Cheng-Hsiang [National Synchrotron Radiation Research Center, Hsinchu Science Park, Hsinchu 30076, Taiwan (China); Hwang, Ching-Shiang [National Synchrotron Radiation Research Center, Hsinchu Science Park, Hsinchu 30076, Taiwan (China); Department of Electrophysics, National Chiao Tung University, Hsinchu 30050, Taiwan (China)

    2016-08-01

    The effect of an APPLE II-type elliptically polarized undulator (EPU) on the beam dynamics were investigated using active and passive methods. To reduce the tune shift and improve the injection efficiency, dynamic multipole errors were compensated using L-shaped iron shims, which resulted in stable top-up operation for a minimum gap. The skew quadrupole error was compensated using a multipole corrector, which was located downstream of the EPU for minimizing betatron coupling, and it ensured the enhancement of the synchrotron radiation brightness. The investigation methods, a numerical simulation algorithm, a multipole error correction method, and the beam-based measurement results are discussed.

  11. Analytical study of the conjecture rule for the combination of multipole effects in LHC

    CERN Document Server

    Guignard, Gilbert

    1997-01-01

    This paper summarizes the analytical investigation done on the conjecture law found by tracking for the effect on the dynamic aperture of the combination of two multipoles of various order. A one-dimensional model leading to an integrable system has been used to find closed formulae for the dynamic aperture associated with a fully distributed multipole. The combination has then been studied and the resulting expression compared with the assumed conjecture law. For integrated multipoles small with respect to the focusing strength, the conjecture appears to hold, though with an exponent different from the one expected by crude reasoning.

  12. The Formation of Multipoles during the High-Temperature Creep of Austenitic Stainless Steels

    DEFF Research Database (Denmark)

    Howell, J.; Nielsson, O.; Horsewell, Andy

    1981-01-01

    It is shown that multipole dislocation configurations can arise during power-law creep of certain austenitic stainless steels. These multipoles have been analysed in some detail for two particular steels (Alloy 800 and a modified AISI 316L) and it is suggested that they arise either during...... instantaneous loading or during the primary creep stage. Trace analysis has shown that the multipoles are confined to {1 1 1} planes during primary creep but are not necessarily confined to these planes during steady-state creep unless they are pinned by interstitials....

  13. Detecting Stealth Dark Matter Directly through Electromagnetic Polarizability.

    Science.gov (United States)

    Appelquist, T; Berkowitz, E; Brower, R C; Buchoff, M I; Fleming, G T; Jin, X-Y; Kiskis, J; Kribs, G D; Neil, E T; Osborn, J C; Rebbi, C; Rinaldi, E; Schaich, D; Schroeder, C; Syritsyn, S; Vranas, P; Weinberg, E; Witzel, O

    2015-10-23

    We calculate the spin-independent scattering cross section for direct detection that results from the electromagnetic polarizability of a composite scalar "stealth baryon" dark matter candidate, arising from a dark SU(4) confining gauge theory-"stealth dark matter." In the nonrelativistic limit, electromagnetic polarizability proceeds through a dimension-7 interaction leading to a very small scattering cross section for dark matter with weak-scale masses. This represents a lower bound on the scattering cross section for composite dark matter theories with electromagnetically charged constituents. We carry out lattice calculations of the polarizability for the lightest "baryon" states in SU(3) and SU(4) gauge theories using the background field method on quenched configurations. We find the polarizabilities of SU(3) and SU(4) to be comparable (within about 50%) normalized to the stealth baryon mass, which is suggestive for extensions to larger SU(N) groups. The resulting scattering cross sections with a xenon target are shown to be potentially detectable in the dark matter mass range of about 200-700 GeV, where the lower bound is from the existing LUX constraint while the upper bound is the coherent neutrino background. Significant uncertainties in the cross section remain due to the more complicated interaction of the polarizablity operator with nuclear structure; however, the steep dependence on the dark matter mass, 1/m(B)(6), suggests the observable dark matter mass range is not appreciably modified. We briefly highlight collider searches for the mesons in the theory as well as the indirect astrophysical effects that may also provide excellent probes of stealth dark matter.

  14. Experimental Constraints on Polarizability Corrections to Hydrogen Hyperfine Structure

    International Nuclear Information System (INIS)

    Nazaryan, Vahagn; Carlson, Carl E.; Griffioen, Keith A.

    2006-01-01

    We present a state-of-the-art evaluation of the polarizability corrections--the inelastic nucleon corrections--to the hydrogen ground-state hyperfine splitting using analytic fits to the most recent data. We find a value Δ pol =1.3±0.3 ppm. This is 1-2 ppm smaller than the value of Δ pol deduced using hyperfine splitting data and elastic nucleon corrections obtained from modern form factor fits

  15. Accurate values of polarizabilities from Rydberg states

    International Nuclear Information System (INIS)

    Patil, S.H.

    1997-01-01

    From the theoretical point of view, there are several properties of Rydberg states which are of interest, interaction of Rydberg atoms with each other, scattering of electrons from Rydberg atoms, interaction of Rydberg atoms with external electromagnetic fields, etc. In this paper the discussion is confined to the particular aspect: the deviations of the energies of Rydberg states from hydrogenic energies, their calculations and their implications from the properties of the core, i.e. the system that remains after Rydberg electron is removed

  16. The Electromagnetic Zero-Point Field and the Flat Polarizable Vacuum Representation

    CERN Document Server

    Desiato, J T

    2003-01-01

    There are several interpretations of the Polarizable Vacuum (PV). One is the variable speed of light (VSL) approach, that has been shown to be isomorphic to General Relativity (GR) within experimental limits. However, another interpretation is representative of flat geometry, in which intervals of time and distance are measured in local inertial reference frames where the speed of light remains constant. The Flat PV approach leads to variable impedance transformations, governed by the spectral energy content of the Quantum Vacuum’s Electromagnetic (EM) Zero-Point Field (ZPF). The EM ZPF consists of photons. An unlimited number of photons may occupy the same quantum state at an arbitrary set of coordinates. Therefore, the spectral energy of the ZPF may be varied smoothly, represented by a superposition of EM waves with a large number of photons per cubic wavelength. Utilizing the Flat PV representation, a family of frequency dependent solutions of Poisson’s equation are derived, that may be applied as tool...

  17. On the conversion of the high multipole transition between the 23/2- 3qp state and the 17/2+ rotational state in 177Lu

    International Nuclear Information System (INIS)

    Deepa, S.; Vijay Sai, K.; Ashish, T.; Venkataramaniah, K.; Kailas, S.

    2012-01-01

    Gerl et al through a compilation of Internal Conversion Coefficients (ICCs) of high multipole transitions and a comparison with various theoretical calculations and experimental data concluded that the theoretical values of BRICC are close to experimental values within 1-2% when compared to Hager and Seltzer and Rosel et al values. In a programme supported through a DAE BRNS project, we have been trying to experimentally determine the ICCs of high multipole transitions with high precision to garner support and evidence for the findings of Gerl et al. The present measurement is a part of such an effort. The prolate deformed nucleus 177 Lu lies in the rare earth region with Z = 71 and N = 106 between closed shells. Several three-quasiparticle states as well as states originating from the coupling of a quasi-particle to the γ-vibration of the core were established in 177 Lu at energies above 1200 keV by different groups

  18. Testing the statistical isotropy of large scale structure with multipole vectors

    International Nuclear Information System (INIS)

    Zunckel, Caroline; Huterer, Dragan; Starkman, Glenn D.

    2011-01-01

    A fundamental assumption in cosmology is that of statistical isotropy - that the Universe, on average, looks the same in every direction in the sky. Statistical isotropy has recently been tested stringently using cosmic microwave background data, leading to intriguing results on large angular scales. Here we apply some of the same techniques used in the cosmic microwave background to the distribution of galaxies on the sky. Using the multipole vector approach, where each multipole in the harmonic decomposition of galaxy density field is described by unit vectors and an amplitude, we lay out the basic formalism of how to reconstruct the multipole vectors and their statistics out of galaxy survey catalogs. We apply the algorithm to synthetic galaxy maps, and study the sensitivity of the multipole vector reconstruction accuracy to the density, depth, sky coverage, and pixelization of galaxy catalog maps.

  19. Measurement of the Charged-Pion Polarizability

    CERN Document Server

    Adolph, C.; Alexeev, M.G.; Alexeev, G.D.; Amoroso, A.; Andrieux, V.; Anosov, V.; Austregesilo, A.; Badelek, B.; Balestra, F.; Barth, J.; Baum, G.; Beck, R.; Bedfer, Y.; Berlin, A.; Bernhard, J.; Bicker, K.; Bieling, J.; Birsa, R.; Bisplinghoff, J.; Bodlak, M.; Boer, M.; Bordalo, P.; Bradamante, F.; Braun, C.; Bressan, A.; Buchele, M.; Burtin, E.; Capozza, L.; Chiosso, M.; Chung, S.U.; Cicuttin, A.; Colantoni, M.; Crespo, M.L.; Curiel, Q.; Dalla Torre, S.; Dasgupta, S.S.; Dasgupta, S.; Denisov, O.Yu.; Dinkelbach, A.M.; Donskov, S.V.; Doshita, N.; Duic, V.; Dunnweber, W.; Dziewiecki, M.; Efremov, A.; Elia, C.; Eversheim, P.D.; Eyrich, W.; Faessler, M.; Ferrero, A.; Filin, A.; Finger, M.; Finger, M., Jr.; Fischer, H.; Franco, C.; von Hohenesche, N. du Fresne; Friedrich, J.M.; Frolov, V.; Gautheron, F.; Gavrichtchouk, O.P.; Gerassimov, S.; Geyer, R.; Gnesi, I.; Gobbo, B.; Goertz, S.; Gorzellik, M.; Grabmuller, S.; Grasso, A.; Grube, B.; Grussenmeyer, T.; Guskov, A.; Guthorl, T.; Haas, F.; von Harrach, D.; Hahne, D.; Hashimoto, R.; Heinsius, F.H.; Herrmann, F.; Hinterberger, F.; Hoppner, Ch.; Horikawa, N.; d'Hose, N.; Huber, S.; Ishimoto, S.; Ivanov, A.; Ivanshin, Yu.; Iwata, T.; Jahn, R.; Jary, V.; Jasinski, P.; Jorg, P.; Joosten, R.; Kabuss, E.; Ketzer, B.; Khaustov, G.V.; Khokhlov, Yu. A.; Kisselev, Yu.; Klein, F.; Klimaszewski, K.; Koivuniemi, J.H.; Kolosov, V.N.; Kondo, K.; Konigsmann, K.; Konorov, I.; Konstantinov, V.F.; Kotzinian, A.M.; Kouznetsov, O.; Kramer, M.; Kroumchtein, Z.V.; Kuchinski, N.; Kuhn, R.; Kunne, F.; Kurek, K.; Kurjata, R.P.; Lednev, A.A.; Lehmann, A.; Levillain, M.; Levorato, S.; Lichtenstadt, J.; Maggiora, A.; Magnon, A.; Makke, N.; Mallot, G.K.; Marchand, C.; Martin, A.; Marzec, J.; Matousek, J.; Matsuda, H.; Matsuda, T.; Meshcheryakov, G.; Meyer, W.; Michigami, T.; Mikhailov, Yu. V.; Miyachi, Y.; Moinester, M.A.; Nagaytsev, A.; Nagel, T.; Nerling, F.; Neubert, S.; Neyret, D.; Nikolaenko, V.I.; Novy, J.; Nowak, W.D.; Nunes, A.S.; Olshevsky, A.G.; Orlov, I.; Ostrick, M.; Panknin, R.; Panzieri, D.; Parsamyan, B.; Paul, S.; Peshekhonov, D.; Platchkov, S.; Pochodzalla, J.; Polyakov, V.A.; Pretz, J.; Quaresma, M.; Quintans, C.; Ramos, S.; Regali, C.; Reicherz, G.; Rocco, E.; Rossiyskaya, N.S.; Ryabchikov, D.I.; Rychter, A.; Samoylenko, V.D.; Sandacz, A.; Sarkar, S.; Savin, I.A.; Sbrizzai, G.; Schiavon, P.; Schill, C.; Schluter, T.; Schmidt, K.; Schmieden, H.; Schonning, K.; Schopferer, S.; Schott, M.; Shevchenko, O.Yu.; Silva, L.; Sinha, L.; Sirtl, S.; Slunecka, M.; Sosio, S.; Sozzi, F.; Srnka, A.; Steiger, L.; Stolarski, M.; Sulc, M.; Sulej, R.; Suzuki, H.; Szabelski, A.; Szameitat, T.; Sznajder, P.; Takekawa, S.; Wolbeek, J. ter; Tessaro, S.; Tessarotto, F.; Thibaud, F.; Uhl, S.; Uman, I.; Virius, M.; Wang, L.; Weisrock, T.; Wilfert, M.; Windmolders, R.; Wollny, H.; Zaremba, K.; Zavertyaev, M.; Zemlyanichkina, E.; Ziembicki, M.; Zink, A.

    2015-02-10

    The COMPASS collaboration at CERN has investigated pion Compton scattering, $\\pi^-\\gamma\\rightarrow \\pi^-\\gamma$, at centre-of-mass energy below 3.5 pion masses. The process is embedded in the reaction $\\pi^-\\mathrm{Ni}\\rightarrow\\pi^-\\gamma\\;\\mathrm{Ni}$, which is initiated by 190 GeV pions impinging on a nickel target. The exchange of quasi-real photons is selected by isolating the sharp Coulomb peak observed at smallest momentum transfers, $Q^2<0.0015$ (GeV/$c$)$^2$. From a sample of 63 000 events the pion electric polarisability is determined to be $\\alpha_\\pi = (2.0 \\pm 0.6_{\\mbox{stat}} \\pm 0.7_{\\mbox{syst}}) \\times 10^{-4} \\mbox{fm}^3$ under the assumption $\\alpha_\\pi=-\\beta_\\pi$, which relates the electric and magnetic dipole polarisabilities. It is the most precise measurement of this fundamental low-energy parameter of strong interaction, that has been addressed since long by various methods with conflicting outcomes. While this result is in tension with previous dedicated measurements, it is fou...

  20. Static spacetimes with prescribed multipole moments: a proof of a conjecture by Geroch

    International Nuclear Information System (INIS)

    Herberthson, Magnus

    2009-01-01

    In this paper we give sufficient conditions on a sequence of multipole moments for a static spacetime to exist with precisely these moments. The proof is constructive in the sense that a metric having prescribed multipole moments up to a given order can be calculated. Since these sufficient conditions agree with already known necessary conditions, this completes the proof of a long standing conjecture due to Geroch.

  1. Selected applications of planar permanent magnet multipoles in FEL insertion device design

    International Nuclear Information System (INIS)

    Tatchyn, R.

    1993-08-01

    In recent work, a new class of magnetic multipoles based on planar configurations of permanent magnet (PM) material has been developed. These structures, in particular the quadrupole and sextupole, feature fully open horizontal apertures, and are comparable in effectiveness to conventional iron multipole structures. In this paper results of recent measurements of planar PM quadrupoles and sextupoles are reported and selected applications to FEL insertion device design are considered

  2. Correlated isocurvature fluctuation in quintessence and suppressed cosmic microwave background anisotropies at low multipoles.

    Science.gov (United States)

    Moroi, Takeo; Takahashi, Tomo

    2004-03-05

    We consider cosmic microwave background (CMB) anisotropy in models with quintessence, taking into account isocurvature fluctuation. It is shown that, if the primordial fluctuation of the quintessence has a correlation with the adiabatic density fluctuations, the CMB angular power spectrum C(l) at low multipoles can be suppressed without affecting C(l) at high multipoles. A possible scenario for generating a correlated mixture of the quintessence and adiabatic fluctuations is also discussed.

  3. Dynamic dipole polarizabilities of the Li atom and the Be+ ion

    International Nuclear Information System (INIS)

    Tang Liyan; Yan Zongchao; Shi Tingyun; Mitroy, J.

    2010-01-01

    The dynamic dipole polarizabilities for Li atoms and Be + ions in the 2 2 S and 2 2 P states are calculated using the variational method with a Hylleraas basis. The present polarizabilities represent the definitive values in the nonrelativistic limit. Corrections due to relativistic effects are also estimated. Analytic representations of the polarizabilities for frequency ranges encompassing the n=3 excitations are presented. The recommended polarizabilities for 7 Li and 9 Be + are 164.11±0.03 a 0 3 and 24.489±0.004 a 0 3 , respectively.

  4. Physical Principles of Development of the State Standard of Biological Cell Polarizability

    Science.gov (United States)

    Shuvalov, G. V.; Generalov, K. V.; Generalov, V. M.; Kruchinina, M. V.; Koptev, E. S.; Minin, O. V.; Minin, I. V.

    2018-03-01

    A new state standard of biological cell polarizability based on micron-size latex particles has been developed. As a standard material, it is suggested to use polystyrene. Values of the polarizability calculated for erythrocytes and values of the polarizability of micron-size spherical latex particles measured with measuring-computing complexes agree within the limits of satisfactory relative error. The Standard allows one the unit of polarizability measurements [m3] to be assigned to cells and erythrocytes for the needs of medicine.

  5. Chiral model predictions for electromagnetic polarizabilities of the nucleon: A 'consumer report'

    International Nuclear Information System (INIS)

    Broniowski, W.

    1992-01-01

    This contribution has two parts: (1) The author critically discusses predictions for the electromagnetic polarizabilities of the nucleon obtained in two different approaches: (a) hedgehog models (HM), such as Skyrmions, chiral quark models, hybrid bags, NJL etc., and (b) chiral perturbation theory (χPT). (2) The author shows new results obtained in HM: N c -counting of polarizabilities, splitting of the neutron and proton polarizabilities (he argues that α n > α p in models with pionic clouds), relevance of dispersive terms in the magnetic polarizability β, important role of the Δ resonance in pionic loops, and the effects of non-minimal substitution terms in the effective lagrangian. 3 refs

  6. Multipole analysis of IceCube data to search for dark matter accumulated in the Galactic halo

    Energy Technology Data Exchange (ETDEWEB)

    Aartsen, M.G.; Hill, G.C.; Robertson, S.; Whelan, B.J. [University of Adelaide, School of Chemistry and Physics, Adelaide, SA (Australia); Ackermann, M.; Berghaus, P.; Bernardini, E.; Bretz, H.P.; Cruz Silva, A.H.; Gluesenkamp, T.; Gora, D.; Jacobi, E.; Kaminsky, B.; Karg, T.; Middell, E.; Mohrmann, L.; Nahnhauer, R.; Schoenwald, A.; Shanidze, R.; Spiering, C.; Stoessl, A.; Terliuk, A.; Yanez, J.P. [DESY, Zeuthen (Germany); Adams, J.; Brown, A.M.; Hickford, S.; Macias, O. [University of Canterbury, Department of Physics and Astronomy, Christchurch (New Zealand); Aguilar, J.A.; Altmann, D.; Christov, A.; Montaruli, T.; Rameez, M.; Vallecorsa, S. [Universite de Geneve, Departement de physique nucleaire et corpusculaire, Geneva (Switzerland); Ahlers, M.; Arguelles, C.; BenZvi, S.; Chirkin, D.; Day, M.; Desiati, P.; Diaz-Velez, J.C.; Eisch, J.; Fadiran, O.; Feintzeig, J.; Gladstone, L.; Halzen, F.; Hoshina, K.; Jacobsen, J.; Jero, K.; Karle, A.; Kauer, M.; Kelley, J.L.; Kheirandish, A.; Kopper, C.; Kurahashi, N.; Larsen, D.T.; Maruyama, R.; McNally, F.; Middlemas, E.; Morse, R.; Rees, I.; Riedel, B.; Rodrigues, J.P.; Santander, M.; Tobin, M.N.; Tosi, D.; Vandenbroucke, J.; Van Santen, J.; Weaver, C.; Wellons, M.; Wendt, C.; Westerhoff, S.; Whitehorn, N. [University of Wisconsin, Department of Physics, Wisconsin IceCube Particle Astrophysics Center, Madison, WI (United States); Ahrens, M.; Bohm, C.; Danninger, M.; Finley, C.; Flis, S.; Hulth, P.O.; Hultqvist, K.; Walck, C.; Wolf, M.; Zoll, M. [Stockholm University, Department of Physics, Oskar Klein Centre, Stockholm (Sweden); Anderson, T.; Arlen, T.C.; De Andre, J.P.A.M.; DeYoung, T.; Dunkman, M.; Eagan, R.; Groh, J.C.; Huang, F.; Quinnan, M.; Smith, M.W.E.; Stanisha, N.A.; Tesic, G. [Pennsylvania State University, Department of Physics, University Park, PA (United States); Auffenberg, J.; Bissok, M.; Blumenthal, J.; Gier, D.; Gretskov, P.; Haack, C.; Hallen, P.; Heinen, D.; Hellwig, D.; Jagielski, K.; Koob, A.; Kriesten, A.; Krings, K.; Leuermann, M.; Paul, L.; Penek, Oe.; Puetz, J.; Raedel, L.; Reimann, R.; Rongen, M.; Schoenen, S.; Schukraft, A.; Vehring, M.; Wallraff, M.; Wichary, C.; Wiebusch, C.H.; Zierke, S. [RWTH Aachen University, III. Physikalisches Institut, Aachen (Germany); Bai, X. [South Dakota School of Mines and Technology, Physics Department, Rapid City, SD (United States); Barwick, S.W.; Yodh, G. [University of California, Department of Physics and Astronomy, Irvine, CA (United States); Baum, V.; Eberhardt, B.; Koepke, L.; Kroll, G.; Luenemann, J.; Sander, H.G.; Schatto, K.; Wiebe, K. [University of Mainz, Institute of Physics, Mainz (Germany); Beatty, J.J. [Ohio State University, Department of Physics, Center for Cosmology and Astro-Particle Physics, Columbus, OH (United States); Ohio State University, Department of Astronomy, Columbus, OH (United States); Becker Tjus, J.; Bos, F.; Eichmann, B.; Fedynitch, A.; Kroll, M.; Saba, S.M.; Schoeneberg, S.; Unger, E. [Ruhr-Universitaet Bochum, Fakultaet fuer Physik und Astronomie, Bochum (Germany); Becker, K.H.; Bindig, D.; Fischer-Wasels, T.; Helbing, K.; Hoffmann, R.; Klaes, J.; Kopper, S.; Naumann, U.; Obertacke, A.; Omairat, A.; Posselt, J.; Soldin, D.; Tepe, A. [University of Wuppertal, Department of Physics, Wuppertal (Germany); Berley, D.; Blaufuss, E.; Christy, B.; Felde, J.; Goodman, J.A.; Hellauer, R.; Hoffman, K.D.; Huelsnitz, W.; Meagher, K.; Olivas, A.; Redl, P.; Richman, M.; Schmidt, T.; Sullivan, G.W.; Wissing, H. [University of Maryland, Department of Physics, College Park, MD (United States); Bernhard, A.; Coenders, S.; Gross, A.; Jurkovic, M.; Leute, J.; Resconi, E.; Schulz, O.; Sestayo, Y. [Technische Universitaet Muenchen, Garching (Germany); Besson, D.Z. [University of Kansas, Department of Physics and Astronomy, Lawrence, KS (United States); Binder, G.; Gerhardt, L.; Ha, C.; Klein, S.R.; Miarecki, S. [University of California, Department of Physics, Berkeley, CA (United States); Lawrence Berkeley National Laboratory, Berkeley, CA (United States); Boersma, D.J.; Botner, O.; Euler, S.; Hallgren, A.; Perez de los Heros, C.; Stroem, R.; Taavola, H. [Uppsala University, Department of Physics and Astronomy, Uppsala (Sweden); Bose, D.; Rott, C. [Sungkyunkwan University, Department of Physics, Suwon (Korea, Republic of); Collaboration: IceCube Collaboration; and others

    2015-01-01

    Dark matter which is bound in the Galactic halo might self-annihilate and produce a flux of stable final state particles, e.g. high energy neutrinos. These neutrinos can be detected with IceCube, a cubic-kilometer sized Cherenkov detector. Given IceCube's large field of view, a characteristic anisotropy of the additional neutrino flux is expected. In this paper we describe a multipole method to search for such a large-scale anisotropy in IceCube data. This method uses the expansion coefficients of a multipole expansion of neutrino arrival directions and incorporates signal-specific weights for each expansion coefficient. We apply the technique to a high-purity muon neutrino sample from the Northern Hemisphere. The final result is compatible with the nullhypothesis. As no signal was observed, we present limits on the self-annihilation cross-section averaged over the relative velocity distribution left angle σ{sub A}υ right angle down to 1.9 x 10{sup -23} cm{sup 3} s{sup -1} for a dark matter particle mass of 700-1,000 GeV and direct annihilation into ν anti ν. The resulting exclusion limits come close to exclusion limits from γ-ray experiments, that focus on the outer Galactic halo, for high dark matter masses of a few TeV and hard annihilation channels. (orig.)

  7. First-principles Theory of Magnetic Multipoles in Condensed Matter Systems

    Science.gov (United States)

    Suzuki, Michi-To; Ikeda, Hiroaki; Oppeneer, Peter M.

    2018-04-01

    The multipole concept, which characterizes the spacial distribution of scalar and vector objects by their angular dependence, has already become widely used in various areas of physics. In recent years it has become employed to systematically classify the anisotropic distribution of electrons and magnetization around atoms in solid state materials. This has been fuelled by the discovery of several physical phenomena that exhibit unusual higher rank multipole moments, beyond that of the conventional degrees of freedom as charge and magnetic dipole moment. Moreover, the higher rank electric/magnetic multipole moments have been suggested as promising order parameters in exotic hidden order phases. While the experimental investigations of such anomalous phases have provided encouraging observations of multipolar order, theoretical approaches have developed at a slower pace. In particular, a materials' specific theory has been missing. The multipole concept has furthermore been recognized as the key quantity which characterizes the resultant configuration of magnetic moments in a cluster of atomic moments. This cluster multipole moment has then been introduced as macroscopic order parameter for a noncollinear antiferromagnetic structure in crystals that can explain unusual physical phenomena whose appearance is determined by the magnetic point group symmetry. It is the purpose of this review to discuss the recent developments in the first-principles theory investigating multipolar degrees of freedom in condensed matter systems. These recent developments exemplify that ab initio electronic structure calculations can unveil detailed insight in the mechanism of physical phenomena caused by the unconventional, multipole degree of freedom.

  8. Collective multipole excitations based on correlated realistic nucleon-nucleon interactions

    International Nuclear Information System (INIS)

    Paar, N.; Papakonstantinou, P.; Hergert, H.; Roth, R.

    2006-01-01

    We investigate collective multipole excitations for closed shell nuclei from 16 O to 208 Pb using correlated realistic nucleon-nucleon interactions in the framework of the random phase approximation (RPA). The dominant short-range central and tensor correlations a re treated explicitly within the Unitary Correlation Operator Method (UCOM), which provides a phase-shift equivalent correlated interaction VUCOM adapted to simple uncorrelated Hilbert spaces. The same unitary transformation that defines the correlated interaction is used to derive correlated transition operators. Using VUCOM we solve the Hartree-Fock problem and employ the single-particle states as starting point for the RPA. By construction, the UCOM-RPA is fully self-consistent, i.e. the same correlated nucleon-nucleon interact ion is used in calculations of the HF ground state and in the residual RPA interaction. Consequently, the spurious state associated with the center-of-mass motion is properly removed and the sum-rules are exhausted within ±3%. The UCOM-RPA scheme results in a collective character of giant monopole, dipole, and quadrupole resonances in closed-shell nuclei across the nuclear chart. For the isoscalar giant monopole resonance, the resonance energies are in agreement with experiment hinting at a reasonable compressibility. However, in the 1 - and 2 + channels the resonance energies are overestimated due to missing long-range correlations and three-body contributions. (orig.)

  9. Effects of foreign gases on H- formation in a magnetic multipole hydrogen plasma source

    International Nuclear Information System (INIS)

    Mosbach, T

    2005-01-01

    The effects of admixtures of argon and xenon and of nitrogen (for the purpose of comparison between atomic and molecular additives) to a given H 2 base pressure are investigated with respect to the vibrational populations of hydrogen molecules in the electronic ground state, to the density of negative ions and to the electron energy distribution function (EEDF). This work aims to unravel the influence of the vibrational population distribution and the EEDF on the formation of negative hydrogen ions in the volume of a magnetic multipole plasma source. The admixtures of these foreign gases lead to a measurable state-specific decrease in the population of the high vibrational states of the H 2 molecule. Higher states exhibit a clearly stronger decrease with increasing foreign gas partial pressure. The measured density of the negative ions decreases with increasing noble gas partial pressure, despite the fact that the low-energy fraction of the measured EEDF is modified such that the efficiency of ion formation by dissociative attachment is more favourable. The various measurements are compared for the case of the H 2 -Ar discharge, with a global model developed for the stationary plasma state. The decrease in the density of the negative ions with increasing argon admixture can be reproduced by the model with high accuracy on the basis of measured population distributions of the vibrationally excited H 2 molecules and the measured EEDF

  10. Fast Multipole-Based Elliptic PDE Solver and Preconditioner

    KAUST Repository

    Ibeid, Huda

    2016-12-07

    Exascale systems are predicted to have approximately one billion cores, assuming Gigahertz cores. Limitations on affordable network topologies for distributed memory systems of such massive scale bring new challenges to the currently dominant parallel programing model. Currently, there are many efforts to evaluate the hardware and software bottlenecks of exascale designs. It is therefore of interest to model application performance and to understand what changes need to be made to ensure extrapolated scalability. Fast multipole methods (FMM) were originally developed for accelerating N-body problems for particle-based methods in astrophysics and molecular dynamics. FMM is more than an N-body solver, however. Recent efforts to view the FMM as an elliptic PDE solver have opened the possibility to use it as a preconditioner for even a broader range of applications. In this thesis, we (i) discuss the challenges for FMM on current parallel computers and future exascale architectures, with a focus on inter-node communication, and develop a performance model that considers the communication patterns of the FMM for spatially quasi-uniform distributions, (ii) employ this performance model to guide performance and scaling improvement of FMM for all-atom molecular dynamics simulations of uniformly distributed particles, and (iii) demonstrate that, beyond its traditional use as a solver in problems for which explicit free-space kernel representations are available, the FMM has applicability as a preconditioner in finite domain elliptic boundary value problems, by equipping it with boundary integral capability for satisfying conditions at finite boundaries and by wrapping it in a Krylov method for extensibility to more general operators. Compared with multilevel methods, FMM is capable of comparable algebraic convergence rates down to the truncation error of the discretized PDE, and it has superior multicore and distributed memory scalability properties on commodity

  11. New predictions for generalized spin polarizabilities from heavy baryon chiral perturbation theory

    International Nuclear Information System (INIS)

    Chung-Wen Kao; Barbara Pasquini; Marc Vanderhaeghen

    2004-01-01

    We extract the next-to-next-to-leading order results for spin-flip generalized polarizabilities (GPs) of the nucleon from the spin-dependent amplitudes for virtual Compton scattering (VCS) at Ο(p 4 ) in heavy baryon chiral perturbation theory. At this order, no unknown low energy constants enter the theory, allowing us to make absolute predictions for all spin-flip GPs. Furthermore, by using constraint equations between the GPs due to nucleon crossing combined with charge conjugation symmetry of the VCS amplitudes, we get a next-to-next-to-next-to-leading order prediction for one of the GPs. We provide estimates for forthcoming double polarization experiments which allow to access these spin-flip GPs of the nucleon

  12. A Polarizable and Transferable PHAST CO 2 Potential for Materials Simulation

    KAUST Repository

    Mullen, Ashley L.

    2013-12-10

    Reliable PHAST (Potentials with High Accuracy Speed and Transferability) intermolecular potential energy functions for CO2 have been developed from first principles for use in heterogeneous systems, including one with explicit polarization. The intermolecular potentials have been expressed in a transferable form and parametrized from nearly exact electronic structure calculations. Models with and without explicit many-body polarization effects, known to be important in simulation of interfacial processes, are constructed. The models have been validated on pressure-density isotherms of bulk CO 2 and adsorption in three metal-organic framework (MOF) materials. The present models appear to offer advantages over high quality fluid/liquid state potentials in describing CO2 interactions in interfacial environments where sorbates adopt orientations not commonly explored in bulk fluids. Thus, the nonpolar CO2-PHAST and polarizable CO 2-PHAST* potentials are recommended for materials/interfacial simulations. © 2013 American Chemical Society.

  13. Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Olsen, Jógvan Magnus Haugaard; Knecht, Stefan

    2015-01-01

    . To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality......We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE......-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory...

  14. Electric Dipole Polarizability of ^{48}Ca and Implications for the Neutron Skin.

    Science.gov (United States)

    Birkhan, J; Miorelli, M; Bacca, S; Bassauer, S; Bertulani, C A; Hagen, G; Matsubara, H; von Neumann-Cosel, P; Papenbrock, T; Pietralla, N; Ponomarev, V Yu; Richter, A; Schwenk, A; Tamii, A

    2017-06-23

    The electric dipole strength distribution in ^{48}Ca between 5 and 25 MeV has been determined at RCNP, Osaka from proton inelastic scattering experiments at forward angles. Combined with photoabsorption data at higher excitation energy, this enables the first extraction of the electric dipole polarizability α_{D}(^{48}Ca)=2.07(22)  fm^{3}. Remarkably, the dipole response of ^{48}Ca is found to be very similar to that of ^{40}Ca, consistent with a small neutron skin in ^{48}Ca. The experimental results are in good agreement with ab initio calculations based on chiral effective field theory interactions and with state-of-the-art density-functional calculations, implying a neutron skin in ^{48}Ca of 0.14-0.20 fm.

  15. A polarizable embedding DFT study of one-photon absorption in fluorescent proteins

    DEFF Research Database (Denmark)

    Beerepoot, Maarten; Steindal, Arnfinn H.; Kongsted, Jacob

    2013-01-01

    mutants (BFP, eGFP, YFP and eCFP). The observed trends in excitation energies among the FPs are reproduced by our approach when performing calculations directly on the crystal structures or when using structures extracted from a molecular dynamics simulations. However, in the former case, QM/MM geometry......A theoretical study of the one-photon absorption of five fluorescent proteins (FPs) is presented. The absorption properties are calculated using a polarizable embedding approach combined with density functional theory (PE-DFT) on the wild-type green fluorescent protein (wtGFP) and several of its...... optimization of the chromophores within a frozen protein environment is needed in order to reproduce the experimental trends. Explicit account of polarization in the force field is not needed to yield the correct trend between the different FPs, but is necessary for reproducing the experimentally observed red...

  16. Data-driven execution of fast multipole methods

    KAUST Repository

    Ltaief, Hatem

    2013-09-17

    Fast multipole methods (FMMs) have O (N) complexity, are compute bound, and require very little synchronization, which makes them a favorable algorithm on next-generation supercomputers. Their most common application is to accelerate N-body problems, but they can also be used to solve boundary integral equations. When the particle distribution is irregular and the tree structure is adaptive, load balancing becomes a non-trivial question. A common strategy for load balancing FMMs is to use the work load from the previous step as weights to statically repartition the next step. The authors discuss in the paper another approach based on data-driven execution to efficiently tackle this challenging load balancing problem. The core idea consists of breaking the most time-consuming stages of the FMMs into smaller tasks. The algorithm can then be represented as a directed acyclic graph where nodes represent tasks and edges represent dependencies among them. The execution of the algorithm is performed by asynchronously scheduling the tasks using the queueing and runtime for kernels runtime environment, in a way such that data dependencies are not violated for numerical correctness purposes. This asynchronous scheduling results in an out-of-order execution. The performance results of the data-driven FMM execution outperform the previous strategy and show linear speedup on a quad-socket quad-core Intel Xeon system.Copyright © 2013 John Wiley & Sons, Ltd. Copyright © 2013 John Wiley & Sons, Ltd.

  17. Multipole analysis of redshift-space distortions around cosmic voids

    Energy Technology Data Exchange (ETDEWEB)

    Hamaus, Nico; Weller, Jochen [Universitäts-Sternwarte München, Fakultät für Physik, Ludwig-Maximilians Universität, Scheinerstr. 1, D-81679 München (Germany); Cousinou, Marie-Claude; Pisani, Alice; Aubert, Marie; Escoffier, Stéphanie, E-mail: hamaus@usm.lmu.de, E-mail: cousinou@cppm.in2p3.fr, E-mail: pisani@cppm.in2p3.fr, E-mail: maubert@cppm.in2p3.fr, E-mail: escoffier@cppm.in2p3.fr, E-mail: jochen.weller@usm.lmu.de [Aix Marseille Univ., CNRS/IN2P3, CPPM, 163 avenue de Luminy, F-13288, Marseille (France)

    2017-07-01

    We perform a comprehensive redshift-space distortion analysis based on cosmic voids in the large-scale distribution of galaxies observed with the Sloan Digital Sky Survey. To this end, we measure multipoles of the void-galaxy cross-correlation function and compare them with standard model predictions in cosmology. Merely considering linear-order theory allows us to accurately describe the data on the entire available range of scales and to probe void-centric distances down to about 2 h {sup −1}Mpc. Common systematics, such as the Fingers-of-God effect, scale-dependent galaxy bias, and nonlinear clustering do not seem to play a significant role in our analysis. We constrain the growth rate of structure via the redshift-space distortion parameter β at two median redshifts, β( z-bar =0.32)=0.599{sup +0.134}{sub −0.124} and β( z-bar =0.54)=0.457{sup +0.056}{sub −0.054}, with a precision that is competitive with state-of-the-art galaxy-clustering results. While the high-redshift constraint perfectly agrees with model expectations, we observe a mild 2σ deviation at z-bar =0.32, which increases to 3σ when the data is restricted to the lowest available redshift range of 0.15< z <0.33.

  18. A task parallel implementation of fast multipole methods

    KAUST Repository

    Taura, Kenjiro

    2012-11-01

    This paper describes a task parallel implementation of ExaFMM, an open source implementation of fast multipole methods (FMM), using a lightweight task parallel library MassiveThreads. Although there have been many attempts on parallelizing FMM, experiences have almost exclusively been limited to formulation based on flat homogeneous parallel loops. FMM in fact contains operations that cannot be readily expressed in such conventional but restrictive models. We show that task parallelism, or parallel recursions in particular, allows us to parallelize all operations of FMM naturally and scalably. Moreover it allows us to parallelize a \\'\\'mutual interaction\\'\\' for force/potential evaluation, which is roughly twice as efficient as a more conventional, unidirectional force/potential evaluation. The net result is an open source FMM that is clearly among the fastest single node implementations, including those on GPUs; with a million particles on a 32 cores Sandy Bridge 2.20GHz node, it completes a single time step including tree construction and force/potential evaluation in 65 milliseconds. The study clearly showcases both programmability and performance benefits of flexible parallel constructs over more monolithic parallel loops. © 2012 IEEE.

  19. Multipole analysis of redshift-space distortions around cosmic voids

    Science.gov (United States)

    Hamaus, Nico; Cousinou, Marie-Claude; Pisani, Alice; Aubert, Marie; Escoffier, Stéphanie; Weller, Jochen

    2017-07-01

    We perform a comprehensive redshift-space distortion analysis based on cosmic voids in the large-scale distribution of galaxies observed with the Sloan Digital Sky Survey. To this end, we measure multipoles of the void-galaxy cross-correlation function and compare them with standard model predictions in cosmology. Merely considering linear-order theory allows us to accurately describe the data on the entire available range of scales and to probe void-centric distances down to about 2 h-1Mpc. Common systematics, such as the Fingers-of-God effect, scale-dependent galaxy bias, and nonlinear clustering do not seem to play a significant role in our analysis. We constrain the growth rate of structure via the redshift-space distortion parameter β at two median redshifts, β(bar z=0.32)=0.599+0.134-0.124 and β(bar z=0.54)=0.457+0.056-0.054, with a precision that is competitive with state-of-the-art galaxy-clustering results. While the high-redshift constraint perfectly agrees with model expectations, we observe a mild 2σ deviation at bar z=0.32, which increases to 3σ when the data is restricted to the lowest available redshift range of 0.15

  20. Scalable fast multipole methods for vortex element methods

    KAUST Repository

    Hu, Qi

    2012-11-01

    We use a particle-based method to simulate incompressible flows, where the Fast Multipole Method (FMM) is used to accelerate the calculation of particle interactions. The most time-consuming kernelsâ\\'the Biot-Savart equation and stretching term of the vorticity equationâ\\'are mathematically reformulated so that only two Laplace scalar potentials are used instead of six, while automatically ensuring divergence-free far-field computation. Based on this formulation, and on our previous work for a scalar heterogeneous FMM algorithm, we develop a new FMM-based vortex method capable of simulating general flows including turbulence on heterogeneous architectures, which distributes the work between multi-core CPUs and GPUs to best utilize the hardware resources and achieve excellent scalability. The algorithm also uses new data structures which can dynamically manage inter-node communication and load balance efficiently but with only a small parallel construction overhead. This algorithm can scale to large-sized clusters showing both strong and weak scalability. Careful error and timing trade-off analysis are also performed for the cutoff functions induced by the vortex particle method. Our implementation can perform one time step of the velocity+stretching for one billion particles on 32 nodes in 55.9 seconds, which yields 49.12 Tflop/s. © 2012 IEEE.

  1. Internal conversion coefficients of high multipole transitions: Experiment and theories

    International Nuclear Information System (INIS)

    Gerl, J.; Vijay Sai, K.; Sainath, M.; Gowrishankar, R.; Venkataramaniah, K.

    2008-01-01

    A compilation of the available experimental internal conversion coefficients (ICCs), α T , α K , α L , and ratios K/L and K/LM of high multipole (L > 2) transitions for a number of elements in the range 21 ≤ Z ≤ 94 is presented. Our listing of experimental data includes 194 data sets on 110 E3 transitions, 10 data sets on 6 E4 transitions, 11 data sets on 7 E5 transitions, 38 data sets on 21 M3 transitions, and 132 data sets on 68 M4 transitions. Data with less than 10% experimental uncertainty have been selected for comparison with the theoretical values of Hager and Seltzer [R.S. Hager, E.C. Seltzer, Nucl. Data Tables A 4 (1968) 1], Rosel et al. [F. Roesel, H.M. Fries, K. Alder, H.C. Pauli, At. Data Nucl. Data Tables 21 (1978) 91], and BRICC. The relative percentage deviations (%Δ) have been calculated for each of the above theories and the averages (%Δ-bar) are estimated. The Band et al. [I.M. Band, M.B. Trzhaskovskaya, C.W. Nestor Jr., P.O. Tikkanen, S. Raman, At. Data Nucl. Data Tables 81 (2002) 1] tables, using the BRICC interpolation code, are seen to give theoretical ICCs closest to experimental values

  2. Multipole analysis of redshift-space distortions around cosmic voids

    International Nuclear Information System (INIS)

    Hamaus, Nico; Weller, Jochen; Cousinou, Marie-Claude; Pisani, Alice; Aubert, Marie; Escoffier, Stéphanie

    2017-01-01

    We perform a comprehensive redshift-space distortion analysis based on cosmic voids in the large-scale distribution of galaxies observed with the Sloan Digital Sky Survey. To this end, we measure multipoles of the void-galaxy cross-correlation function and compare them with standard model predictions in cosmology. Merely considering linear-order theory allows us to accurately describe the data on the entire available range of scales and to probe void-centric distances down to about 2 h −1 Mpc. Common systematics, such as the Fingers-of-God effect, scale-dependent galaxy bias, and nonlinear clustering do not seem to play a significant role in our analysis. We constrain the growth rate of structure via the redshift-space distortion parameter β at two median redshifts, β( z-bar =0.32)=0.599 +0.134 −0.124 and β( z-bar =0.54)=0.457 +0.056 −0.054 , with a precision that is competitive with state-of-the-art galaxy-clustering results. While the high-redshift constraint perfectly agrees with model expectations, we observe a mild 2σ deviation at z-bar =0.32, which increases to 3σ when the data is restricted to the lowest available redshift range of 0.15< z <0.33.

  3. Wind turbine integrated multipole permanent magnet generator (PMG)

    Energy Technology Data Exchange (ETDEWEB)

    Vilsboell, N.; Pinegin, A.; Goussarov, D.

    1996-01-01

    Designed permanent magnet generator (PMG - 20 kW) possesses a number of advantages: it makes possible to replace gearbox, the generator and possibly the hub of the wind turbine by combining wind rotor with external rotor of the generator; use of rare earth magnets Nd-Fe-B allows to reduce mass and dimensions of the generator; use of the PMG for wind turbines increases the reliability of the construction during the life time, comparing to the conventional design (gearbox, asynchronous generator). The test of the PMG -20 kW informs that design method, developed for calculation of multipole permanent magnet generators is correct in general and meets engineering requirements. The calculation uncertainty of the magnetic system and output characteristics does not exceed 2-3%. The test shows, that the maximum efficiency of the PGM - 20 kW with full load can be achieved as high as 90-91.5% and excels the efficiency of the traditional system `generator-gearbox` by 4-5.5%. Designing permanent magnet generator, it is recommended to take into account voltage stabilization (capacitance). Efficiency is expected to be higher, mass and production cost of the generator can be reduced by 25-30%. The frequency converter shall be used not only for control of rotational speed, but also to obtain sinusoidal capacitive current on the generator side. For PMG - 20 kW the angle between voltage and current should be within the range 0-23%. (au)

  4. Calculations of polarizabilities and hyperpolarizabilities for the Be+ ion

    International Nuclear Information System (INIS)

    Tang Liyan; Zhang Junyi; Mitroy, J.; Yan Zongchao; Shi Tingyun; Babb, James F.

    2009-01-01

    The polarizabilities and hyperpolarizabilities of the Be + ion in the 2 2 S state and the 2 2 P state are determined. Calculations are performed using two independent methods: (i) variationally determined wave functions using Hylleraas basis set expansions and (ii) single electron calculations utilizing a frozen-core Hamiltonian. The first few parameters in the long-range interaction potential between a Be + ion and a H, He, or Li atom, and the leading parameters of the effective potential for the high-L Rydberg states of beryllium were also computed. All the values reported are the results of calculations close to convergence. Comparisons are made with published results where available.

  5. Electric and magnetic polarizabilities of hadrons via elastic Compton scattering at KAON

    International Nuclear Information System (INIS)

    Moinester, M.A.; Blecher, M.

    1990-08-01

    The study of dynamic properties of hadrons presents a challenge. Among the most basic of these are the electric and magnetic polarizabilities describing the electromagnetic structure of hadrons. They characterize the induced transient dipole moments of hadrons in an external electromagnetic field. During gamma-hadron Compton scattering the lowest order scattering is determined by the charge and magnetic moment. The next order scattering is determined by the induced dipole moments. The dipole polarizabilities probe the rigidity of the internal structure of baryons and mesons, the dipole moments being induced by the rearrangement of the hadron constituents driven by the presence of the electric and magnetic fields of the photon during scattering. A sophisticated understanding of hadrons within the framework of QCD will be tested, in part, by the prediction of these quantities. For the light charged pion, chiral symmetry leads to a precise prediction for the polarizabilities. For the heavier charged kaon, chiral perturbation theory can be applied to predict the polarizabilities. For these cases, the experimental polarizabilities subject the underlying chiral symmetry and chiral perturbation techniques of QCD to new and serious tests. Here the physics of electromagnetic polarizabilities is first described, followed by a review of previous experimental and theoretical polarizability results for the proton, neutron, pion, and kaon. A brief description is then given of how polarizabilities for these hadrons can be studied at the proposed TRIUMF KAON facility. (36 refs., 4 figs.)

  6. Electric polarizability of pions in the semirelativistic quark model; Ehlektricheskaya polyarizuemost' pionov v polurelyativistskoj kvarkovoj modeli

    Energy Technology Data Exchange (ETDEWEB)

    Maksimenko, N V [Gomel& #x27; skij Gosudarstvennyj Univ. im. F.Skoriny, Gomel (Belarus); Kuchin, S M [Filial Bryanskogo Gosudarstvennogo Univ. im. akademika I.G.Petrovskogo, Novozybkov (Russian Federation)

    2012-07-01

    In the paper the calculation is performed of the generalized and static polarizability of charged pions, which are considered as a relativistic system of two point spinor quarks with the linear interaction potential. The question of the relationship between static electricity and generalized polarizabilities of pions in the framework of this approach is studied.

  7. Do the seagull terms really survive for the electric polarizability of the nucleon?

    International Nuclear Information System (INIS)

    Saito, S.

    1998-01-01

    The seagull terms for the electric polarizability of the nucleon are shown indeed to vanish, if one introduces fluctuations around the Skyrmion configuration, and the origin of the electric polarizability cannot after all be attributed to the seagull terms in the Skyrme model. (orig.)

  8. The electric double layer at high surface potentials: The influence of excess ion polarizability

    NARCIS (Netherlands)

    Hatlo, M. M.; van Roij, R.H.H.G.; Lue, L.

    2012-01-01

    By including the excess ion polarizability into the Poisson-Boltzmann theory, we show that the decrease in differential capacitance with voltage, observed for metal electrodes above a threshold potential, can be understood in terms of thickening of the double layer due to ion-induced polarizability

  9. Effective electric and magnetic polarizabilities of pointlike spin-1/2 particles

    OpenAIRE

    Silenko, A. J.

    2014-01-01

    Effective electric and magnetic polarizabilities of pointlike spin-1/2 particles possesing an anomalous magnetic moment are calculated with the transformation of an initial Hamiltonian to the Foldy-Wouthuysen representation. Polarizabilities of spin-1/2 and spin-1 particles are compared.

  10. Lithium photoionization cross-section and dynamic polarizability using square integrable basis sets and correlated wave functions

    International Nuclear Information System (INIS)

    Hollauer, E.; Nascimento, M.A.C.

    1985-01-01

    The photoionization cross-section and dynamic polarizability for lithium atom are calculated using a discrete basis set to represent both the bound and the continuum-states of the atom, to construct an approximation to the dynamic polarizability. From the imaginary part of the complex dynamic polarizability one extracts the photoionization cross-section and from its real part the dynamic polarizability. The results are in good agreement with the experiments and other more elaborate calculations (Author) [pt

  11. Transferability of polarizable models for ion-water electrostatic interaction

    International Nuclear Information System (INIS)

    Masia, Marco

    2009-01-01

    Studies of ion-water systems at condensed phase and at interfaces have pointed out that molecular and ionic polarization plays an important role for many phenomena ranging from hydrogen bond dynamics to water interfaces' structure. Classical and ab initio Molecular Dynamics simulations reveal that induced dipole moments at interfaces (e.g. air-water and water-protein) are usually high, hinting that polarizable models to be implemented in classical force fields should be very accurate in reproducing the electrostatic properties of the system. In this paper the electrostatic properties of three classical polarizable models for ion-water interaction are compared with ab initio results both at gas and condensed phase. For Li + - water and Cl - -water dimers the reproducibility of total dipole moments obtained with high level quantum chemical calculations is studied; for the same ions in liquid water, Car-Parrinello Molecular Dynamics simulations are used to compute the time evolution of ionic and molecular dipole moments, which are compared with the classical models. The PD2-H2O model developed by the author and coworkers [Masia et al. J. Chem. Phys. 2004, 121, 7362] together with the gaussian intermolecular damping for ion-water interaction [Masia et al. J. Chem. Phys. 2005, 123, 164505] showed to be the fittest in reproducing the ab initio results from gas to condensed phase, allowing for force field transferability.

  12. Excitations in opal photonic crystals infiltrated with polarizable media

    Science.gov (United States)

    Eradat, Nayer; Sivachenko, A. Y.; Raikh, Mikhail E.; Vardeny, Z. Valy; Zakhidov, Anvar A.; Li, S.; Baughman, Ray H.

    2002-12-01

    Photonic crystals (PC) are a class of artificial structures with a periodic dielectric function. PCs can be a laboratory for testing fundamental processes involving interactions of radiation with matter in novel conditions. We have studied the optical properties of opal PCs that are infiltrated with highly polarizable media such as j-aggregates of cyanine dyes. Opals are self-assembled structures of silica spheres. We report our studies on clarifying the relationship between a polaritonic gap and a photonic stop band (Bragg gap) when they resonantly coexist in the same structure. Infiltration of opal with polarizable molecules combines the polaritonic and Bragg diffractive effects. Both effects exist independently when the Bragg (at ω = ωB) and polaritonic (ω = ωT) resonances are well separated in frequency. A completely different situation occurs when ωT ~ωB. Such a condition was achieved in opals that were infiltrated with J-aggregates of cyanine dyes that have large Rabi frequency. Our measurements show some dramatic changes in the shape of the reflectivity plateaus, which are due to the interplay between the photonic band gap and the polaritonic gap. The experimental results on reflectivity and its dependence on the light propagation angle and concentration of the cyanie dyes are in agreement with the theoretical calculations.

  13. Measurement of the proton scalar polarizabilities at MAMI

    Energy Technology Data Exchange (ETDEWEB)

    Mornacchi, Edoardo [Institut fuer Kernphysik, Universitaet Mainz (Germany); Collaboration: A2-Collaboration

    2016-07-01

    The electric (α{sub E{sub 1}}) and magnetic (β{sub M1}) scalar polarizabilities are fundamental properties related to the internal structure of the nucleon. They play a crucial role not only in our understanding of the nucleon, but also in other areas such as atomic physics, where they provide e.g. corrections to the Lamb Shift. In order to determine the scalar polarizabilities of the proton, the beam asymmetry Σ{sub 3} was measured, for the first time for the Compton scattering, below the pion photoproduction threshold. The measurement was performed at the MAMI accelerator facility in Mainz. The linearly polarized primary photons impinged on a liquid hydrogen target and the outgoing particles were detected in a nearly 4π detector setup, composed by Crystall Ball and TAPS calorimeters. In this talk the results on the Compton scattering beam asymmetry Σ{sub 3} and their influence on the extraction of α{sub E{sub 1}} and β{sub M1} are discussed.

  14. Polarizability of KC60: Evidence for Potassium Skating on the C60 Surface

    Science.gov (United States)

    Rayane, D.; Antoine, R.; Dugourd, Ph.; Benichou, E.; Allouche, A. R.; Aubert-Frécon, M.; Broyer, M.

    2000-02-01

    We present the first measurement of the polarizability and the permanent dipole moment of isolated KC60 molecules by molecular beam deflection technique. We have obtained a value of 2506+/-250 Å3 for the polarizability at room temperature. The addition of a potassium atom enhances by more than a factor of 20 the polarizability of a pure C60 molecule. This very high polarizability and the lack of observed permanent dipole show that the apparent polarizability of KC60 is induced by the free skating of the potassium atom on the C60 surface, resulting in a statistical orientation of the dipole. The results are interpreted with a simple model similar to the Langevin theory for paramagnetic systems.

  15. Polarizability of acetanilide and RDX in the crystal: effect of molecular geometry

    Science.gov (United States)

    Tsiaousis, D.; Munn, R. W.; Smith, P. J.; Popelier, P. L. A.

    2004-10-01

    Density-functional theory with the B3LYP functional at the 6-311++G** level is used to calculate the dipole moment and the static polarizability for acetanilide and 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) in their in-crystal structures. For acetanilide the dipole moment is 2{1}/{2}% larger than for the gas-phase structure and for RDX (where there is a gross geometry change) it is 15% larger. The polarizability for the in-crystal structure is smaller than for the gas-phase structure by 3% for both species, whereas the in-crystal effective optical polarizability is larger than the gas-phase static polarizability for both crystals. Hence, effects in addition to the molecular geometry change in the crystal must be considered in order to interpret the effective polarizability completely.

  16. Average electronegativity, electronic polarizability and optical basicity of lanthanide oxides for different coordination numbers

    International Nuclear Information System (INIS)

    Zhao Xinyu; Wang Xiaoli; Lin Hai; Wang Zhiqiang

    2008-01-01

    On the basis of new electronegativity values, electronic polarizability and optical basicity of lanthanide oxides are calculated from the concept of average electronegativity given by Asokamani and Manjula. The estimated values are in close agreement with our previous conclusion. Particularly, we attempt to obtain new data of electronic polarizability and optical basicity of lanthanide sesquioxides for different coordination numbers (6-12). The present investigation suggests that both electronic polarizability and optical basicity increase gradually with increasing coordination number. We also looked for another double peak effect, that is, electronic polarizability and optical basicity of trivalent lanthanide oxides show a gradual decrease and then an abrupt increase at the Europia and Ytterbia. Furthermore, close correlations are investigated among average electronegativity, optical basicity, electronic polarizability and coordination number in this paper

  17. Fast multipole preconditioners for sparse matrices arising from elliptic equations

    KAUST Repository

    Ibeid, Huda

    2017-11-09

    Among optimal hierarchical algorithms for the computational solution of elliptic problems, the fast multipole method (FMM) stands out for its adaptability to emerging architectures, having high arithmetic intensity, tunable accuracy, and relaxable global synchronization requirements. We demonstrate that, beyond its traditional use as a solver in problems for which explicit free-space kernel representations are available, the FMM has applicability as a preconditioner in finite domain elliptic boundary value problems, by equipping it with boundary integral capability for satisfying conditions at finite boundaries and by wrapping it in a Krylov method for extensibility to more general operators. Here, we do not discuss the well developed applications of FMM to implement matrix-vector multiplications within Krylov solvers of boundary element methods. Instead, we propose using FMM for the volume-to-volume contribution of inhomogeneous Poisson-like problems, where the boundary integral is a small part of the overall computation. Our method may be used to precondition sparse matrices arising from finite difference/element discretizations, and can handle a broader range of scientific applications. It is capable of algebraic convergence rates down to the truncation error of the discretized PDE comparable to those of multigrid methods, and it offers potentially superior multicore and distributed memory scalability properties on commodity architecture supercomputers. Compared with other methods exploiting the low-rank character of off-diagonal blocks of the dense resolvent operator, FMM-preconditioned Krylov iteration may reduce the amount of communication because it is matrix-free and exploits the tree structure of FMM. We describe our tests in reproducible detail with freely available codes and outline directions for further extensibility.

  18. Fast multipole preconditioners for sparse matrices arising from elliptic equations

    KAUST Repository

    Ibeid, Huda; Yokota, Rio; Pestana, Jennifer; Keyes, David E.

    2017-01-01

    Among optimal hierarchical algorithms for the computational solution of elliptic problems, the fast multipole method (FMM) stands out for its adaptability to emerging architectures, having high arithmetic intensity, tunable accuracy, and relaxable global synchronization requirements. We demonstrate that, beyond its traditional use as a solver in problems for which explicit free-space kernel representations are available, the FMM has applicability as a preconditioner in finite domain elliptic boundary value problems, by equipping it with boundary integral capability for satisfying conditions at finite boundaries and by wrapping it in a Krylov method for extensibility to more general operators. Here, we do not discuss the well developed applications of FMM to implement matrix-vector multiplications within Krylov solvers of boundary element methods. Instead, we propose using FMM for the volume-to-volume contribution of inhomogeneous Poisson-like problems, where the boundary integral is a small part of the overall computation. Our method may be used to precondition sparse matrices arising from finite difference/element discretizations, and can handle a broader range of scientific applications. It is capable of algebraic convergence rates down to the truncation error of the discretized PDE comparable to those of multigrid methods, and it offers potentially superior multicore and distributed memory scalability properties on commodity architecture supercomputers. Compared with other methods exploiting the low-rank character of off-diagonal blocks of the dense resolvent operator, FMM-preconditioned Krylov iteration may reduce the amount of communication because it is matrix-free and exploits the tree structure of FMM. We describe our tests in reproducible detail with freely available codes and outline directions for further extensibility.

  19. Effect of dipole polarizability on positron binding by strongly polar molecules

    International Nuclear Information System (INIS)

    Gribakin, G F; Swann, A R

    2015-01-01

    A model for positron binding to polar molecules is considered by combining the dipole potential outside the molecule with a strongly repulsive core of a given radius. Using existing experimental data on binding energies leads to unphysically small core radii for all of the molecules studied. This suggests that electron–positron correlations neglected in the simple model play a large role in determining the binding energy. We account for these by including the polarization potential via perturbation theory and non-perturbatively. The perturbative model makes reliable predictions of binding energies for a range of polar organic molecules and hydrogen cyanide. The model also agrees with the linear dependence of the binding energies on the polarizability inferred from the experimental data (Danielson et al 2009 J. Phys. B: At. Mol. Opt. Phys. 42 235203). The effective core radii, however, remain unphysically small for most molecules. Treating molecular polarization non-perturbatively leads to physically meaningful core radii for all of the molecules studied and enables even more accurate predictions of binding energies to be made for nearly all of the molecules considered. (paper)

  20. Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics.

    Science.gov (United States)

    Lemkul, Justin A; MacKerell, Alexander D

    2017-05-09

    Empirical force fields seek to relate the configuration of a set of atoms to its energy, thus yielding the forces governing its dynamics, using classical physics rather than more expensive quantum mechanical calculations that are computationally intractable for large systems. Most force fields used to simulate biomolecular systems use fixed atomic partial charges, neglecting the influence of electronic polarization, instead making use of a mean-field approximation that may not be transferable across environments. Recent hardware and software developments make polarizable simulations feasible, and to this end, polarizable force fields represent the next generation of molecular dynamics simulation technology. In this work, we describe the refinement of a polarizable force field for DNA based on the classical Drude oscillator model by targeting quantum mechanical interaction energies and conformational energy profiles of model compounds necessary to build a complete DNA force field. The parametrization strategy employed in the present work seeks to correct weak base stacking in A- and B-DNA and the unwinding of Z-DNA observed in the previous version of the force field, called Drude-2013. Refinement of base nonbonded terms and reparametrization of dihedral terms in the glycosidic linkage, deoxyribofuranose rings, and important backbone torsions resulted in improved agreement with quantum mechanical potential energy surfaces. Notably, we expand on previous efforts by explicitly including Z-DNA conformational energetics in the refinement.

  1. First Higher-Multipole Model of Gravitational Waves from Spinning and Coalescing Black-Hole Binaries.

    Science.gov (United States)

    London, Lionel; Khan, Sebastian; Fauchon-Jones, Edward; García, Cecilio; Hannam, Mark; Husa, Sascha; Jiménez-Forteza, Xisco; Kalaghatgi, Chinmay; Ohme, Frank; Pannarale, Francesco

    2018-04-20

    Gravitational-wave observations of binary black holes currently rely on theoretical models that predict the dominant multipoles (ℓ=2,|m|=2) of the radiation during inspiral, merger, and ringdown. We introduce a simple method to include the subdominant multipoles to binary black hole gravitational waveforms, given a frequency-domain model for the dominant multipoles. The amplitude and phase of the original model are appropriately stretched and rescaled using post-Newtonian results (for the inspiral), perturbation theory (for the ringdown), and a smooth transition between the two. No additional tuning to numerical-relativity simulations is required. We apply a variant of this method to the nonprecessing PhenomD model. The result, PhenomHM, constitutes the first higher-multipole model of spinning and coalescing black-hole binaries, and currently includes the (ℓ,|m|)=(2,2),(3,3),(4,4),(2,1),(3,2),(4,3) radiative moments. Comparisons with numerical-relativity waveforms demonstrate that PhenomHM is more accurate than dominant-multipole-only models for all binary configurations, and typically improves the measurement of binary properties.

  2. A Fourier-series-based kernel-independent fast multipole method

    International Nuclear Information System (INIS)

    Zhang Bo; Huang Jingfang; Pitsianis, Nikos P.; Sun Xiaobai

    2011-01-01

    We present in this paper a new kernel-independent fast multipole method (FMM), named as FKI-FMM, for pairwise particle interactions with translation-invariant kernel functions. FKI-FMM creates, using numerical techniques, sufficiently accurate and compressive representations of a given kernel function over multi-scale interaction regions in the form of a truncated Fourier series. It provides also economic operators for the multipole-to-multipole, multipole-to-local, and local-to-local translations that are typical and essential in the FMM algorithms. The multipole-to-local translation operator, in particular, is readily diagonal and does not dominate in arithmetic operations. FKI-FMM provides an alternative and competitive option, among other kernel-independent FMM algorithms, for an efficient application of the FMM, especially for applications where the kernel function consists of multi-physics and multi-scale components as those arising in recent studies of biological systems. We present the complexity analysis and demonstrate with experimental results the FKI-FMM performance in accuracy and efficiency.

  3. First Higher-Multipole Model of Gravitational Waves from Spinning and Coalescing Black-Hole Binaries

    Science.gov (United States)

    London, Lionel; Khan, Sebastian; Fauchon-Jones, Edward; García, Cecilio; Hannam, Mark; Husa, Sascha; Jiménez-Forteza, Xisco; Kalaghatgi, Chinmay; Ohme, Frank; Pannarale, Francesco

    2018-04-01

    Gravitational-wave observations of binary black holes currently rely on theoretical models that predict the dominant multipoles (ℓ=2 ,|m |=2 ) of the radiation during inspiral, merger, and ringdown. We introduce a simple method to include the subdominant multipoles to binary black hole gravitational waveforms, given a frequency-domain model for the dominant multipoles. The amplitude and phase of the original model are appropriately stretched and rescaled using post-Newtonian results (for the inspiral), perturbation theory (for the ringdown), and a smooth transition between the two. No additional tuning to numerical-relativity simulations is required. We apply a variant of this method to the nonprecessing PhenomD model. The result, PhenomHM, constitutes the first higher-multipole model of spinning and coalescing black-hole binaries, and currently includes the (ℓ,|m |)=(2 ,2 ),(3 ,3 ),(4 ,4 ),(2 ,1 ),(3 ,2 ),(4 ,3 ) radiative moments. Comparisons with numerical-relativity waveforms demonstrate that PhenomHM is more accurate than dominant-multipole-only models for all binary configurations, and typically improves the measurement of binary properties.

  4. Reconstruction of real-space linear matter power spectrum from multipoles of BOSS DR12 results

    Science.gov (United States)

    Lee, Seokcheon

    2018-02-01

    Recently, the power spectrum (PS) multipoles using the Baryon Oscillation Spectroscopic Survey (BOSS) Data Release 12 (DR12) sample are analyzed [1]. The based model for the analysis is the so-called TNS quasi-linear model and the analysis provides the multipoles up to the hexadecapole [2]. Thus, one might be able to recover the real-space linear matter PS by using the combinations of multipoles to investigate the cosmology [3]. We provide the analytic form of the ratio of quadrupole (hexadecapole) to monopole moments of the quasi-linear PS including the Fingers-of-God (FoG) effect to recover the real-space PS in the linear regime. One expects that observed values of the ratios of multipoles should be consistent with those of the linear theory at large scales. Thus, we compare the ratios of multipoles of the linear theory, including the FoG effect with the measured values. From these, we recover the linear matter power spectra in real-space. These recovered power spectra are consistent with the linear matter power spectra.

  5. To semi-centenary anniversary of discovering the Schwinger scattering and starting the first works on neutron polarizability

    International Nuclear Information System (INIS)

    Alexandrov, Yu.A.

    2006-01-01

    The theory of neutron Schwinger scattering was proposed and developed by Schwinger in 1948, but despite multiple efforts, the experimental discovery of this phenomenon was made eight years later. Currently, Schwinger scattering should be accounted for in many precise neutron experiments, for example, while studying the electromagnetic interaction of neutrons with nuclei. By means of Schwinger scattering it is possible to measure the degree of polarization of the initial beam even at particle energies of 1 GeV order. The concept of neutron polarizability was introduced as additional natural phenomenon indicating the nucleon space structure after the first Hofstadter's experiments (1953-1954). The neutron polarizability was detected in a small-angle neutron scattering experiment in 1957. However, the serious contradiction between the results obtained in megaelectronvolt and kiloelectronvolt neutron energy ranges was explained only in 2001. It is also shown that existent small-angle neutron experiments at megaelectronvolt energy by heavy nuclei do not confirm the idea of (n+3)-dimensional gravity

  6. Competition among Li+, Na+, K+ and Rb+ Monovalent Ions for DNA in Molecular Dynamics Simulations using the Additive CHARMM36 and Drude Polarizable Force Fields

    OpenAIRE

    Savelyev, Alexey; MacKerell, Alexander D.

    2015-01-01

    In the present study we report on interactions of and competition between monovalent ions for two DNA sequences in MD simulations. Efforts included the development and validation of parameters for interactions among the first-group monovalent cations, Li+, Na+, K+ and Rb+, and DNA in the Drude polarizable and additive CHARMM36 force fields (FF). The optimization process targeted gas-phase QM interaction energies of various model compounds with ions and osmotic pressures of bulk electrolyte so...

  7. Visual Multipoles And The Assessment Of Visual Sensitivity To Displayed Images

    Science.gov (United States)

    Klein, Stanley A.

    1989-08-01

    The contrast sensitivity function (CSF) is widely used to specify the sensitivity of the visual system. Each point of the CSF specifies the amount of contrast needed to detect a sinusoidal grating of a given spatial frequency. This paper describes a set of five mathematically related visual patterns, called "multipoles," that should replace the CSF for measuring visual performance. The five patterns (ramp, edge, line, dipole and quadrupole) are localized in space rather than being spread out as sinusoidal gratings. The multipole sensitivity of the visual system provides an alternative characterization that complements the CSF in addition to offering several advantages. This paper provides an overview of the properties and uses of the multipole stimuli. This paper is largely a summary of several unpublished manuscripts with excerpts from them. Derivations and full references are omitted here. Please write me if you would like the full manuscripts.

  8. Natural Fe{sub 3}O{sub 4} nanoparticles embedded zinc–tellurite glasses: Polarizability and optical properties

    Energy Technology Data Exchange (ETDEWEB)

    Widanarto, W. [Physics Study Program, Jenderal Soedirman University, Jl. Dr. Soeparno 61, Purwokerto 53123 (Indonesia); Sahar, M.R., E-mail: rahimsahar@utm.my [Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, Johor Bahru, Skudai 81310 (Malaysia); Ghoshal, S.K.; Arifin, R.; Rohani, M.S.; Hamzah, K. [Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, Johor Bahru, Skudai 81310 (Malaysia); Jandra, M. [FTI, University Teknologi Malaysia, Johor Bahru, Skudai 81310 (Malaysia)

    2013-02-15

    Modifying the optical behavior of zinc–tellurite glass by embedding magnetic nanoparticles has implication in nanophotonics. A series of zinc–tellurite glasses containing natural Fe{sub 3}O{sub 4} nanoparticles with composition (80 − x)TeO{sub 2}·xFe{sub 3}O{sub 4}·20ZnO (0 ≤ x ≤ 2) in mol% are synthesized by melt quenching method and their optical properties are investigated using FTIR and UV–vis–NIR spectroscopies. Lorentz–Lorenz relations are exploited to determine the refractive index, molar refraction and electronic polarizability. The sharp absorption peaks of FTIR spectra show a shift from 667 cm{sup −1} to 671 cm{sup −1} in the presence of nanoparticles that increase the non-bridging oxygen, confirmed by the intensity change of the TeO{sub 3} peak at 752 cm{sup −1}. A new peak around 461 cm{sup −1} is also observed which is attributed to the band characteristic of covalent Fe–O linkages. A decrease in the Urbach energy as much as 0.122 eV and the optical energy band gap with the increase of Fe{sub 3}O{sub 4} concentration (0.5–1.0 mol%) is evidenced. Electronic polarizability of the glasses increases with increasing Fe{sub 3}O{sub 4} nanoparticles concentration up to 1 mol%. Interestingly, the polarizability tends to decrease with the further increase of Fe{sub 3}O{sub 4} concentration at 2 mol%. The role of magnetic nanoparticles in influencing the structural and optical behavior are examined and understood. - Highlights: ► Incorporation of natural Fe{sub 3}O{sub 4} nanoparticles into the zinc–tellurite glass. ► Influence of magnetic nanoparticles in modifying structure and optical properties. ► Enhancement of refraction index and change in electronic polarizability.

  9. Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

    Energy Technology Data Exchange (ETDEWEB)

    Duchemin, Ivan, E-mail: ivan.duchemin@cea.fr [INAC, SP2M/L-Sim, CEA/UJF Cedex 09, 38054 Grenoble (France); Jacquemin, Denis [Laboratoire CEISAM - UMR CNR 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3 (France); Institut Universitaire de France, 1 rue Descartes, 75005 Paris Cedex 5 (France); Blase, Xavier [CNRS, Inst. NÉEL, F-38000 Grenoble (France); Univ. Grenoble Alpes, Inst. NÉEL, F-38000 Grenoble (France)

    2016-04-28

    We have implemented the polarizable continuum model within the framework of the many-body Green’s function GW formalism for the calculation of electron addition and removal energies in solution. The present formalism includes both ground-state and non-equilibrium polarization effects. In addition, the polarization energies are state-specific, allowing to obtain the bath-induced renormalisation energy of all occupied and virtual energy levels. Our implementation is validated by comparisons with ΔSCF calculations performed at both the density functional theory and coupled-cluster single and double levels for solvated nucleobases. The present study opens the way to GW and Bethe-Salpeter calculations in disordered condensed phases of interest in organic optoelectronics, wet chemistry, and biology.

  10. Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach

    DEFF Research Database (Denmark)

    Nørby, Morten S; Olsen, Jógvan Magnus Haugaard; Steinmann, Casper

    2017-01-01

    We present a systematic investigation of the key components needed to model single chromophore electronic circular dichroism (ECD) within the polarizable embedding (PE) approach. By relying on accurate forms of the embedding potential, where especially the inclusion of local field effects...... are in focus, we show that qualitative agreement between rotatory strength parameters calculated by full quantum mechanical calculations and the more efficient embedding calculations can be obtained. An important aspect in the computation of reliable absorption parameters is the need for conformational...... sampling. We show that a significant number of snapshots are needed to avoid artifacts in the calculated electronic circular dichroism parameters due to insufficient configurational sampling, thus highlighting the efficiency of the PE model....

  11. Nucleon charge-exchange reactions at intermediate energy

    International Nuclear Information System (INIS)

    Alford, W.P.; Spicer, B.M.

    1997-01-01

    An historical review of the development of ideas pertaining to Gamow-Teller giant resonances is given, and a description of the emergence of techniques for the study of charge exchange reactions - particularly the technical advances which yielded the recent volume of new date. The present status of charge exchange reactions is reviewed and assessed. Evidence is presented from the 14 C(p,n) reaction for the dominance of the spin-isospin component of the nucleon-nucleon interaction in intermediate energy reactions. In (p,n) reactions the Gamow-Teller giant resonance dominates the spectra, with higher multipoles contributing. By contrast, in (n,p) reactions in the heavier nuclei, the Gamow-Teller transitions are substantially Pauli-blocked and the spin dipole resonance dominates, with contributions from higher multipoles. Discussions of the multipole decomposition process, used to obtain from the data the contributions of the different multipoles, and the contributions of the multipoles, are given

  12. Time dependence of X-ray polarizability of a crystal induced by an intense femtosecond X-ray pulse

    Directory of Open Access Journals (Sweden)

    A. Leonov

    2014-11-01

    Full Text Available The time evolution of the electron density and the resulting time dependence of Fourier components of the X-ray polarizability of a crystal irradiated by highly intense femtosecond pulses of an X-ray free-electron laser (XFEL is investigated theoretically on the basis of rate equations for bound electrons and the Boltzmann equation for the kinetics of the unbound electron gas. The photoionization, Auger process, electron-impact ionization, electron–electron scattering and three-body recombination have been implemented in the system of rate equations. An algorithm for the numerical solution of the rate equations was simplified by incorporating analytical expressions for the cross sections of all the electron configurations in ions within the framework of the effective charge model. Using this approach, the time dependence of the inner shell populations during the time of XFEL pulse propagation through the crystal was evaluated for photon energies between 4 and 12 keV and a pulse width of 40 fs considering a flux of 1012 photons pulse−1 (focusing on a spot size of ∼1 µm. This flux corresponds to a fluence ranging between 0.8 and 2.4 mJ µm−2. The time evolution of the X-ray polarizability caused by the change of the atomic scattering factor during the pulse propagation is numerically analyzed for the case of a silicon crystal. The time-integrated polarizability drops dramatically if the fluence of the X-ray pulse exceeds 1.6 mJ µm−2.

  13. Efficient Compression of Far Field Matrices in Multipole Algorithms based on Spherical Harmonics and Radiating Modes

    Directory of Open Access Journals (Sweden)

    A. Schroeder

    2012-09-01

    Full Text Available This paper proposes a compression of far field matrices in the fast multipole method and its multilevel extension for electromagnetic problems. The compression is based on a spherical harmonic representation of radiation patterns in conjunction with a radiating mode expression of the surface current. The method is applied to study near field effects and the far field of an antenna placed on a ship surface. Furthermore, the electromagnetic scattering of an electrically large plate is investigated. It is demonstrated, that the proposed technique leads to a significant memory saving, making multipole algorithms even more efficient without compromising the accuracy.

  14. Highly parallel demagnetization field calculation using the fast multipole method on tetrahedral meshes with continuous sources

    Science.gov (United States)

    Palmesi, P.; Exl, L.; Bruckner, F.; Abert, C.; Suess, D.

    2017-11-01

    The long-range magnetic field is the most time-consuming part in micromagnetic simulations. Computational improvements can relieve problems related to this bottleneck. This work presents an efficient implementation of the Fast Multipole Method [FMM] for the magnetic scalar potential as used in micromagnetics. The novelty lies in extending FMM to linearly magnetized tetrahedral sources making it interesting also for other areas of computational physics. We treat the near field directly and in use (exact) numerical integration on the multipole expansion in the far field. This approach tackles important issues like the vectorial and continuous nature of the magnetic field. By using FMM the calculations scale linearly in time and memory.

  15. Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response

    Science.gov (United States)

    Caricato, Marco

    2018-04-01

    We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.

  16. Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.

    Science.gov (United States)

    Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; Niklasson, Anders M N; Head-Gordon, Teresa; Skylaris, Chris-Kriton

    2017-03-28

    Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities are treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes-in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.

  17. Relativity, nuclear polarizability, and screening in sub-Coulomb elastic scattering

    International Nuclear Information System (INIS)

    Lynch, W.G.; Tsang, M.B.; Bhang, H.C.; Cramer, J.G.; Puigh, R.J.

    Elastic scattering of p-shell nuclear projectiles from 208 Pb has been examined for deviations from Rutherford scattering. Four effects can be important: atomic screening, vacuum polarization, nuclear polarizability and a relativistic effect of dynamical origin. The presence of atomic screening, nuclear polarizability and the relativistic effect was observed thus constituting the first measurement of this relativistic effect using complex nuclei and the first measurement of this relativistic effect using complex nuclei and the first measurement of nuclear polarizability in an external Coulomb field

  18. Static and dynamic polarizabilities of Na- within a variationally stable coupled-channel hyperspherical method

    International Nuclear Information System (INIS)

    Masili, Mauro; Groote, J.J. de

    2004-01-01

    Using a model potential representation combined with a variationally stable method, we present a precise calculation of the electric dipole polarizabilities of the sodium negative ion (Na - ). The effective two-electron eigensolutions for Na - are obtained from a hyperspherical coupled-channel calculation. This approach allows efficient error control and insight into the system's properties through one-dimensional potential curves. Our result of 1018.3 a.u. for the static dipole polarizability is in agreement with previous calculations and supports our results for the dynamic polarizability, which has scarcely been investigated hitherto

  19. Correlation corrections to the Hartree-Fock perturbation theory of atomic and molecular properties. Dipole polarizabilities of He, Be and Ne

    International Nuclear Information System (INIS)

    Sadlej, A.J.

    1980-01-01

    The problem of the most efficient perturbation calculation of the correlation contributions to atomic and molecular properties is discussed. The method which is based on the coupled Hartree-Fock (CHF) perturbation theory appears to be the most promising one. The CHF-based perturbation theory of correlation effects is applied to the calculation of the second-order correlation contributions to the electric dipole polarizabilities of He, Be and Ne. The numerical approach employed in this paper consists in computing first the electric-field-dependent SCF functions. Then, the field dependent second-order correlation energy is calculated. The electric dipole polarizabilities, accurate through the second-order in correlation, are obtained via the numerical differentiation of the field-dependent energies with respect to the external electric field strength. In order to avoid the use of very large basis sets the so-called electric-field-variant (EFV) orbitals are employed in the present study. The CHF results obtained in this paper are of the same accuracy as the best literature data. In addition of the second-order correlation correction the final values of the electric dipole polarizability differ from the accurate or experimental results by less than a few per cent. (author)

  20. Workshop on hadron structure from photo-reactions at intermediate energies: Proceedings

    Energy Technology Data Exchange (ETDEWEB)

    Nathan, A.M.; Sandorfi, A.M. (eds.)

    1992-01-01

    This report contains papers on the following topics: The proton compton effect: Recent measurements of the electric and magnetic polorizabilities of the proton; experiments on the electric polarizability of the neutron; chiral symmetry and nucleon polarizabilities; chiral model predictions for electromagnetic polarizabilities of the nucleon, a consumer report; the polarizabilities of bound nucleons; nucleon polarizability in free space and in nuclear matter; mechanisms of photon scattering on nucleons at intermediate energies; pion polarizabilities in chiral perturbation theory; pion polarizabilities and the shielding of [sigma](700)-meson exchange in [gamma][gamma][yields][pi][pi] processes; pion and kaon polarizabilities in the quark confinement model; radiative pion photoproduction and pion polarizabilities; pion and sigma polarizabilities and radiative transitions; the quadrupole amplitude in the [gamma][Nu]-[Delta] transition; pion photoproduction and the [gamma][Nu]-[Delta] amplitudes; effective- lagrangians, Watson's theorem, and the E2/M1 mixing ratio in the excitation of the delta resonance; new measurements of the p([rvec [gamma

  1. Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four "Black Box" Methods

    DEFF Research Database (Denmark)

    Dalskov, Erik K.; Sauer, Stephan P. A.

    1998-01-01

    Molecular static and dynamic polarizabilities for thirteen small molecules have been calculated using four "black box" ab initio methods, the random phase approximation, RPA, the second-order polarization propagator approximation, SOPPA, the second-order polarization propagator approximation...

  2. Conduction of molecular electronic devices: Qualitative insights through atom-atom polarizabilities

    International Nuclear Information System (INIS)

    Stuyver, T.; Fias, S.; De Proft, F.; Geerlings, P.; Fowler, P. W.

    2015-01-01

    The atom-atom polarizability and the transmission probability at the Fermi level, as obtained through the source-and-sink-potential method for every possible configuration of contacts simultaneously, are compared for polycyclic aromatic compounds. This comparison leads to the conjecture that a positive atom-atom polarizability is a necessary condition for transmission to take place in alternant hydrocarbons without non-bonding orbitals and that the relative transmission probability for different configurations of the contacts can be predicted by analyzing the corresponding atom-atom polarizability. A theoretical link between the two considered properties is derived, leading to a mathematical explanation for the observed trends for transmission based on the atom-atom polarizability

  3. Conduction of molecular electronic devices: Qualitative insights through atom-atom polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Stuyver, T.; Fias, S., E-mail: sfias@vub.ac.be; De Proft, F.; Geerlings, P. [ALGC, Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussel (Belgium); Fowler, P. W. [Department of Chemistry, University of Sheffield, Sheffield S3 7HF (United Kingdom)

    2015-03-07

    The atom-atom polarizability and the transmission probability at the Fermi level, as obtained through the source-and-sink-potential method for every possible configuration of contacts simultaneously, are compared for polycyclic aromatic compounds. This comparison leads to the conjecture that a positive atom-atom polarizability is a necessary condition for transmission to take place in alternant hydrocarbons without non-bonding orbitals and that the relative transmission probability for different configurations of the contacts can be predicted by analyzing the corresponding atom-atom polarizability. A theoretical link between the two considered properties is derived, leading to a mathematical explanation for the observed trends for transmission based on the atom-atom polarizability.

  4. Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities.

    Science.gov (United States)

    Stuyver, T; Fias, S; De Proft, F; Fowler, P W; Geerlings, P

    2015-03-07

    The atom-atom polarizability and the transmission probability at the Fermi level, as obtained through the source-and-sink-potential method for every possible configuration of contacts simultaneously, are compared for polycyclic aromatic compounds. This comparison leads to the conjecture that a positive atom-atom polarizability is a necessary condition for transmission to take place in alternant hydrocarbons without non-bonding orbitals and that the relative transmission probability for different configurations of the contacts can be predicted by analyzing the corresponding atom-atom polarizability. A theoretical link between the two considered properties is derived, leading to a mathematical explanation for the observed trends for transmission based on the atom-atom polarizability.

  5. Metal-organic materials (MOMs) for adsorption of polarizable gases and methods of using MOMs

    Science.gov (United States)

    Zaworotko, Michael; Mohamed, Mona H.; Elsaidi, Sameh

    2017-06-14

    Embodiments of the present disclosure provide for multi-component metal-organic materials (MOMs), systems including the MOM, systems for separating components in a gas, methods of separating polarizable gases from a gas mixture, and the like.

  6. Passive superconductor: A viable method of controlling magnetization multipoles in the SSC dipole

    International Nuclear Information System (INIS)

    Green, M.A.

    1989-02-01

    At injection, the magnetization of the superconductor produces the dominant field error in the SSC dipole magnets. The field generated by magnetization currents in the superconductor is rich in higher symmetric multipoles (normal sextupole, normal decapole, and so on). Pieces of passive superconductor properly located within the bore of the dipole magnet can cancel the higher multipoles generated by the SSC dipole coils. The multipoles generated by the passive superconductor (predominantly sextupole and decapole) are controlled by the angular and radial location of the superconductor, the volume of superconductor, and the size of the superconducting filaments within the passive conductor. This paper will present the tolerances on each of these factors. The paper will show that multipole correction using passive superconductor is in general immune to the effects of temperature and magnetization decay due to flux creep, provided that dipole superconductor and the passive correction superconductor are properly specified. When combined with a lumped correction system, the passive superconductor can be a viable alternative to continuous correction coils within the SSC dipoles. 20 refs., 8 figs., 2 tabs

  7. Passive superconductor a viable method of controlling magnetization multipoles in the SSC dipole

    International Nuclear Information System (INIS)

    Green, M.A.

    1989-01-01

    At injection, the magnetization of the superconductor produces the dominant field error in the SSC dipole magnets. The field generated by magnetization currents in the superconductor is rich in higher symmetric multipoles (normal sextupole, normal decapole, and so on). Pieces of passive superconductor properly located within the bore of the dipole magnet can cancel the higher multipoles generated by the SSC dipole coils. The multipoles generated by the passive superconductor (predominantly sextupole and decapole) are controlled by the angular and radial location of the superconductor, the volume of superconductor, and the size of the superconducting filaments within the passive conductor. This paper will present the tolerances on each of these factors. The paper will show that multipole correction using passive superconductor is in general immune to the effects of temperature and magnetization decay due to flux creep, provided that dipole superconductor and the passive correction superconductor are properly specified. When combined with a lumped correction system, the passive superconductor can be a viable alternative to continuous correction coils within the SSC dipoles. 20 refs., 8 figs., 2 tabs

  8. Extended gamma sources modelling using multipole expansion: Application to the Tunisian gamma source load planning

    International Nuclear Information System (INIS)

    Loussaief, Abdelkader

    2007-01-01

    In this work we extend the use of multipole moments expansion to the case of inner radiation fields. A series expansion of the photon flux was established. The main advantage of this approach is that it offers the opportunity to treat both inner and external radiation field cases. We determined the expression of the inner multipole moments in both spherical harmonics and in cartesian coordinates. As an application we applied the analytical model to a radiation facility used for small target irradiation. Theoretical, experimental and simulation studies were performed, in air and in a product, and good agreement was reached.Conventional dose distribution study for gamma irradiation facility involves the use of isodose maps. The establishment of these maps requires the measurement of the absorbed dose in many points, which makes the task expensive experimentally and very long by simulation. However, a lack of points of measurement can distort the dose distribution cartography. To overcome these problems, we present in this paper a mathematical method to describe the dose distribution in air. This method is based on the multipole expansion in spherical harmonics of the photon flux emitted by the gamma source. The determination of the multipole coefficients of this development allows the modeling of the radiation field around the gamma source. (Author)

  9. Superconformal algebra and central extension of meromorphic vector fields with multipoles on super-Riemann sphere

    International Nuclear Information System (INIS)

    Wang Shikun; Xu Kaiwen.

    1989-12-01

    The superconformal algebras of meromorphic vector fields with multipoles, the central extension and the relevant abelian differential of the third kind on super Riemann sphere were constructed. The background of our theory is concerned with the interaction of closed superstrings. (author). 9 refs

  10. Collective doorways and statistical doorways: The decay properties of giant multipole resonances

    International Nuclear Information System (INIS)

    Dias, H.; Hussein, M.S.; Adhikari, S.K.

    1985-01-01

    A theoretical framework for the description of the decay of giant multipole resonances is developed. It is shown that the statistical decay of the GMR is not necessarily described by the Hauser-Feschbach theory owing to the existence of a mixing parameter. The contribution of pre-equilibrium emission to the GMR decay is also discussed. (Author) [pt

  11. Higher-order multipole amplitude measurement in psi ' -> gamma chi(c2)

    NARCIS (Netherlands)

    Ablikim, M.; Achasov, M. N.; Alberto, D.; An, F. F.; An, Q.; An, Z. H.; Bai, J. Z.; Baldini, R.; Ban, Y.; Becker, J.; Berger, N.; Bertani, M.; Bian, J. M.; Boger, E.; Bondarenko, O.; Boyko, I.; Briere, R. A.; Bytev, V.; Cai, X.; Calcaterra, A. C.; Cao, G. F.; Chang, J. F.; Chelkov, G.; Chen, G.; Chen, H. S.; Chen, J. C.; Chen, M. L.; Chen, S. J.; Chen, Y.; Chen, Y. B.; Cheng, H. P.; Chu, Y. P.; Cronin-Hennessy, D.; Dai, H. L.; Dai, J. P.; Dedovich, D.; Deng, Z. Y.; Denysenko, I.; Destefanis, M.; Ding, Y.; Dong, L. Y.; Dong, M. Y.; Du, S. X.; Fang, J.; Fang, S. S.; Feng, C. Q.; Fu, C. D.; Fu, J. L.; Gao, Y.; Geng, C.; Goetzen, K.; Gong, W. X.; Greco, M.; Gu, M. H.; Gu, Y. T.; Guan, Y. H.; Guo, A. Q.; Guo, L. B.; Guo, Y. P.; Han, Y. L.; Hao, X. Q.; Harris, F. A.; He, K. L.; He, M.; He, Z. Y.; Heng, Y. K.; Hou, Z. L.; Hu, H. M.; Hu, J. F.; Hu, T.; Huang, B.; Huang, G. M.; Huang, J. S.; Huang, X. T.; Huang, Y. P.; Hussain, T.; Ji, C. S.; Ji, Q.; Ji, X. B.; Ji, X. L.; Jia, L. K.; Jiang, L. L.; Jiang, X. S.; Jiao, J. B.; Jiao, Z.; Jin, D. P.; Jin, S.; Jing, F. F.; Kalantar-Nayestanaki, N.; Kavatsyuk, M.; Kuehn, W.; Lai, W.; Lange, J. S.; Leung, J. K. C.; Li, C. H.; Li, Cheng; Li, Cui; Li, D. M.; Li, F.; Li, G.; Li, H. B.; Li, J. C.; Li, K.; Li, Lei; Li, N. B.; Li, Q. J.; Li, S. L.; Li, W. D.; Li, W. G.; Li, X. L.; Li, X. N.; Li, X. Q.; Li, X. R.; Li, Z. B.; Liang, H.; Liang, Y. F.; Liang, Y. T.; Liao, X. T.; Liu, B. J.; Liu, C. L.; Liu, C. X.; Liu, C. Y.; Liu, F. H.; Liu, Fang; Liu, Feng; Liu, H.; Liu, H. B.; Liu, H. H.; Liu, H. M.; Liu, H. W.; Liu, J. P.; Liu, K.; Liu, K.; Liu, K. Y.; Liu, Q.; Liu, S. B.; Liu, X.; Liu, X. H.; Liu, Y. B.; Liu, Y. W.; Liu, Yong; Liu, Z. A.; Liu, Zhiqiang; Liu, Zhiqing; Loehner, H.; Lu, G. R.; Lu, H. J.; Lu, J. G.; Lu, Q. W.; Lu, X. R.; Lu, Y. P.; Luo, C. L.; Luo, M. X.; Luo, T.; Luo, X. L.; Lv, M.; Ma, C. L.; Ma, F. C.; Ma, H. L.; Ma, Q. M.; Ma, S.; Ma, T.; Ma, X.; Ma, X. Y.; Maggiora, M.; Malik, Q. A.; Mao, H.; Mao, Y. J.; Mao, Z. P.; Messchendorp, J. G.; Min, J.; Min, T. J.; Mitchell, R. E.; Mo, X. H.; Muchnoi, N. Yu; Nefedov, Y.; Nikolaev, I. B.; Ning, Z.; Olsen, S. L.; Ouyang, Q.; Pacetti, S.; Park, J. W.; Pelizaeus, M.; Peters, K.; Ping, J. L.; Ping, R. G.; Poling, R.; Pun, C. S. J.; Qi, M.; Qian, S.; Qiao, C. F.; Qin, X. S.; Qiu, J. F.; Rashid, K. H.; Rong, G.; Ruan, X. D.; Sarantsev, A.; Schulze, J.; Shao, M.; Shen, C. P.; Shen, X. Y.; Sheng, H. Y.; Shepherd, M. R.; Song, X. Y.; Spataro, S.; Spruck, B.; Sun, D. H.; Sun, G. X.; Sun, J. F.; Sun, S. S.; Sun, X. D.; Sun, Y. J.; Sun, Y. Z.; Sun, Z. J.; Sun, Z. T.; Tang, C. J.; Tang, X.; Tian, H. L.; Toth, D.; Varner, G. S.; Wang, B.; Wang, B. Q.; Wang, K.; Wang, L. L.; Wang, L. S.; Wang, M.; Wang, P.; Wang, P. L.; Wang, Q.; Wang, Q. J.; Wang, S. G.; Wang, X. L.; Wang, Y. D.; Wang, Y. F.; Wang, Y. Q.; Wang, Z.; Wang, Z. G.; Wang, Z. Y.; Wei, D. H.; Wen, Q. G.; Wen, S. P.; Wiedner, U.; Wu, L. H.; Wu, N.; Wu, W.; Wu, Z.; Xiao, Z. J.; Xie, Y. G.; Xiu, Q. L.; Xu, G. F.; Xu, G. M.; Xu, H.; Xu, Q. J.; Xu, X. P.; Xu, Y.; Xu, Z. R.; Xu, Z. Z.; Xue, Z.; Yan, L.; Yan, W. B.; Yan, Y. H.; Yang, H. X.; Yang, T.; Yang, Y.; Yang, Y. X.; Ye, H.; Ye, M.; Ye, M. H.; Yu, B. X.; Yu, C. X.; Yu, S. P.; Yuan, C. Z.; Yuan, W. L.; Yuan, Y.; Zafar, A. A.; Zallo, A.; Zeng, Y.; Zhang, B. X.; Zhang, B. Y.; Zhang, C.; Zhang, C. C.; Zhang, D. H.; Zhang, H. H.; Zhang, H. Y.; Zhang, J.; Zhang, J. Q.; Zhang, J. W.; Zhang, J. Y.; Zhang, J. Z.; Zhang, L.; Zhang, S. H.; Zhang, T. R.; Zhang, X. J.; Zhang, X. Y.; Zhang, Y.; Zhang, Y. H.; Zhang, Y. S.; Zhang, Z. P.; Zhang, Z. Y.; Zhao, G.; Zhao, H. S.; Zhao, Jiawei; Zhao, Jingwei; Zhao, Lei; Zhao, Ling; Zhao, M. G.; Zhao, Q.; Zhao, S. J.; Zhao, T. C.; Zhao, X. H.; Zhao, Y. B.; Zhao, Z. G.; Zhao, Z. L.; Zhemchugov, A.; Zheng, B.; Zheng, J. P.; Zheng, Y. H.; Zheng, Z. P.; Zhong, B.; Zhong, J.; Zhong, L.; Zhou, L.; Zhou, X. K.; Zhou, X. R.; Zhu, C.; Zhu, K.; Zhu, K. J.; Zhu, S. H.; Zhu, X. L.; Zhu, X. W.; Zhu, Y. S.; Zhu, Z. A.; Zhuang, J.; Zou, B. S.; Zou, J. H.; Zuo, J. X.

    2011-01-01

    Using 106 x 10(6) psi' events collected with the BESIII detector at the BEPCII storage ring, the higher-order multipole amplitudes in the radiative transition psi' -> gamma chi(c2) -> gamma pi(+)pi(-)/gamma K+K- are measured. A fit to the chi(c2) production and decay angular distributions yields M2

  12. Adaptive resolution simulation of polarizable supramolecular coarse-grained water models

    International Nuclear Information System (INIS)

    Zavadlav, Julija; Praprotnik, Matej; Melo, Manuel N.; Marrink, Siewert J.

    2015-01-01

    Multiscale simulations methods, such as adaptive resolution scheme, are becoming increasingly popular due to their significant computational advantages with respect to conventional atomistic simulations. For these kind of simulations, it is essential to develop accurate multiscale water models that can be used to solvate biophysical systems of interest. Recently, a 4-to-1 mapping was used to couple the bundled-simple point charge water with the MARTINI model. Here, we extend the supramolecular mapping to coarse-grained models with explicit charges. In particular, the two tested models are the polarizable water and big multiple water models associated with the MARTINI force field. As corresponding coarse-grained representations consist of several interaction sites, we couple orientational degrees of freedom of the atomistic and coarse-grained representations via a harmonic energy penalty term. This additional energy term aligns the dipole moments of both representations. We test this coupling by studying the system under applied static external electric field. We show that our approach leads to the correct reproduction of the relevant structural and dynamical properties

  13. Charged ion source with a polarizable probe and with a cyclotron electronic resonance

    International Nuclear Information System (INIS)

    Briand, P.

    1992-01-01

    This invention is about ion sources with a polarizable probe able to produce, from neutral atoms, highly charged ions. This source is composed of an hyperfrequency cavity, production means of an axial magnetic field in the cavity, production means of a multipolar radial magnetic field in this cavity, a high frequency inlet, gas input in the cavity, ion extraction means and a polarizable probe in tension to improve gas ionization

  14. Influence of Gaussian white noise on the frequency-dependent linear polarizability of doped quantum dot

    International Nuclear Information System (INIS)

    Ganguly, Jayanta; Ghosh, Manas

    2014-01-01

    Highlights: • Linear polarizability of quantum dot has been studied. • Quantum dot is doped with a repulsive impurity. • The polarizabilities are frequency-dependent. • Influence of Gaussian white noise has been monitored. • Noise exploited is of additive and multiplicative nature. - Abstract: We investigate the profiles of diagonal components of frequency-dependent linear (α xx and α yy ) optical response of repulsive impurity doped quantum dots. The dopant impurity potential chosen assumes Gaussian form. The study principally puts emphasis on investigating the role of noise on the polarizability components. In view of this we have exploited Gaussian white noise containing additive and multiplicative characteristics (in Stratonovich sense). The frequency-dependent polarizabilities are studied by exposing the doped dot to a periodically oscillating external electric field of given intensity. The oscillation frequency, confinement potentials, dopant location, and above all, the noise characteristics tune the linear polarizability components in a subtle manner. Whereas the additive noise fails to have any impact on the polarizabilities, the multiplicative noise influences them delicately and gives rise to additional interesting features

  15. Theoretical study of intermolecular energy transfer involving electronically excited molecules: He(1S) + H2(B 1Σ/sub u/+)

    International Nuclear Information System (INIS)

    Grimes, R.M.

    1986-11-01

    To further understanding of gas phase collision dynamics involving electronically-excited molecules, a fully quantum mechanical study of He + H 2 (B 1 Σ/sub u/ + ) was undertaken. Iterative natural orbital configuration interaction (CI) calculations were performed to obtain the interaction potential between He and H 2 (B 1 Σ/sub u/ + ). The potential energy surface (PES) is highly anisotropic and has a van der Waals well of about 0.03 eV for C/sub 2v/ approach. Avoided PES crossings occur with He + H 2 (E,F 1 Σ/sub g/ + ) and with He + H 2 (X 1 Σ/sub g/ + ) and cause a local maximum and a deep minimum in the He + H 2 (B 1 Σ/sub u/ + ) PES, respectively. The crossing with He + H 2 (X 1 Σ/sub g/ + ) provides a mechanism for fluorescence quenching. The computed CI energies were combined with previous multi-reference double excitation CI calculations and fit with analytic functions for convenience in scattering calculations. Accurate dipole polarizabilities and quadrupole moment of H 2 (B 1 Σ/sub u/ + ) were computed for use in the multipole expansion, which is the analytic form of the long-range PES. 129 refs., 28 figs., 35 tabs

  16. Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method

    Science.gov (United States)

    Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

    2016-11-01

    The analytical energy gradient and Hessian of the two-component Normalized Elimination of the Small Component (2c-NESC) method with regard to the components of the electric field are derived and used to calculate spin-orbit coupling (SOC) corrected dipole moments and dipole polarizabilities of molecules, which contain elements with high atomic number. Calculated 2c-NESC dipole moments and isotropic polarizabilities agree well with the corresponding four-component-Dirac Hartree-Fock or density functional theory values. SOC corrections for the electrical properties are in general small, but become relevant for the accurate prediction of these properties when the molecules in question contain sixth and/or seventh period elements (e.g., the SO effect for At2 is about 10% of the 2c-NESC polarizability). The 2c-NESC changes in the electric molecular properties are rationalized in terms of spin-orbit splitting and SOC-induced mixing of frontier orbitals with the same j = l + s quantum numbers.

  17. Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method.

    Science.gov (United States)

    Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

    2016-11-14

    The analytical energy gradient and Hessian of the two-component Normalized Elimination of the Small Component (2c-NESC) method with regard to the components of the electric field are derived and used to calculate spin-orbit coupling (SOC) corrected dipole moments and dipole polarizabilities of molecules, which contain elements with high atomic number. Calculated 2c-NESC dipole moments and isotropic polarizabilities agree well with the corresponding four-component-Dirac Hartree-Fock or density functional theory values. SOC corrections for the electrical properties are in general small, but become relevant for the accurate prediction of these properties when the molecules in question contain sixth and/or seventh period elements (e.g., the SO effect for At 2 is about 10% of the 2c-NESC polarizability). The 2c-NESC changes in the electric molecular properties are rationalized in terms of spin-orbit splitting and SOC-induced mixing of frontier orbitals with the same j = l + s quantum numbers.

  18. 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

  19. Determination of lifetimes and nonadiabatic correlations from measured dipole polarizabilities

    International Nuclear Information System (INIS)

    Curtis, Lorenzo J

    2007-01-01

    In atomic systems for which the total oscillator strength of excitations from the ground state is dominated by the transition to the lowest resonance level, the f-sum rule provides a bracketing inequality connecting the lifetime τ of that level to the dipole polarizability α d . This relationship has been used previously to deduce α d from τ. It is shown here that improved spectroscopic accuracies now permit this procedure to be inverted, with τ deduced from a value for α d obtained spectroscopically using the core polarization model. A similar quantitative relationship exists connecting the nonadiabatic correlation factor β to τ, and thus also to α d . The method is applied to a recent measurement of α d for Kr 6+ to obtain the values τ(4s4p 1 P 1 ) 0.096 ± 0.003 ns and β(Kr 6+ ) = 1.71 ± 0.03a 5 0 . It is shown that the use of this method to make precision lifetime determinations for a small number of ions in an isoelectronic sequence permits the exploitation of observed semiempirical regularities to specify the lifetimes of all ions in that sequence

  20. Generalized polarizabilities of the nucleon in baryon chiral perturbation theory

    Energy Technology Data Exchange (ETDEWEB)

    Lensky, Vadim [Johannes Gutenberg Universitaet Mainz, Institut fuer Kernphysik, Cluster of Excellence PRISMA, Mainz (Germany); Institute for Theoretical and Experimental Physics, Moscow (Russian Federation); National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Moscow (Russian Federation); Pascalutsa, Vladimir; Vanderhaeghen, Marc [Johannes Gutenberg Universitaet Mainz, Institut fuer Kernphysik, Cluster of Excellence PRISMA, Mainz (Germany)

    2017-02-15

    The nucleon generalized polarizabilities (GPs), probed in virtual Compton scattering (VCS), describe the spatial distribution of the polarization density in a nucleon. They are accessed experimentally via the process of electron-proton bremsstrahlung (ep → epγ) at electron-beam facilities, such as MIT-Bates, CEBAF (Jefferson Lab), and MAMI (Mainz). We present the calculation of the nucleon GPs and VCS observables at next-to-leading order in baryon chiral perturbation theory (BχPT), and confront the results with the empirical information. At this order our results are predictions, in the sense that all the parameters are well known from elsewhere. Within the relatively large uncertainties of our calculation we find good agreement with the experimental observations of VCS and the empirical extractions of the GPs. We find large discrepancies with previous chiral calculations - all done in heavy-baryon χPT (HBχPT) - and discuss the differences between BχPT and HBχPT responsible for these discrepancies. (orig.)

  1. The muon anomalous magnetic moment and the pion polarizability

    Energy Technology Data Exchange (ETDEWEB)

    Engel, Kevin T. [University of Maryland, College Park, MD 20742 (United States); Ramsey-Musolf, Michael J. [Physics Department, University of Massachusetts Amherst, Amherst, MA 01003 (United States); Kellogg Radiation Laboratory, California Institute of Technology, Pasadena, CA 91125 (United States)

    2014-11-10

    We compute the charged pion loop contribution to the muon anomalous magnetic moment a{sub μ}, taking into account the previously omitted effect of the charged pion polarizability, (α{sub 1}−β{sub 1}){sub π{sup +}}. We evaluate this contribution using two different models that are consistent with the requirements of chiral symmetry in the low-momentum regime and perturbative quantum chromodynamics in the asymptotic region. The result may increase the disagreement between the present experimental value for a{sub μ} and the theoretical, Standard Model prediction by as much as ∼60×10{sup −11}, depending on the value of (α{sub 1}−β{sub 1}){sub π{sup +}} and the choice of the model. The planned determination of (α{sub 1}−β{sub 1}){sub π{sup +}} at Jefferson Laboratory will eliminate the dominant parametric error, leaving a theoretical model uncertainty commensurate with the error expected from planned Fermilab measurement of a{sub μ}.

  2. El Naschie's structures in the electrodynamics of polarizable media

    International Nuclear Information System (INIS)

    Agop, M.; Merches, I.; Enache, V.

    2005-01-01

    Using the concept of 'combined field', an electrodynamics of polarizable media on a fractal space-time is constructed. In this context, using the scale relativity theory, the permanent electric moment, the induced electric moment, the vacuum fluctuations, the paraelectrics, the diaelectrics, the electric Zeeman-type effect, the electric Einstein-de Haas-type effect, the electric Aharonov-Bohm-type effect, the superconductors in the 'combined field', the double layers as coherent structures, the magnetic Aharonov-Casher-type effect, are analyzed. Correspondence with the ε (∞) space-time is accomplished either by admitting an anomal electric Zeeman-type effect, or through a fractal string as in the case of a superconductor in 'combined field', or, by phase coherence of the electron-ion pairs from the electric double layers (El Naschie's coherence). Moreover, the electric double layer or multiple layer may be considered as two-dimensional projections of the same El Naschie's fractal strings (higher-dimensional strings in ε (∞) space-time)

  3. Variational principles for the static electric and magnetic polarizabilities of anisotropic media with perfect electric conductor inclusions

    International Nuclear Information System (INIS)

    Sjoeberg, Daniel

    2009-01-01

    We present four variational principles for the electric and magnetic polarizabilities for a structure consisting of anisotropic media with perfect electric conductor (PEC) inclusions. From these principles, we derive monotonicity results and upper and lower bounds on the electric and magnetic polarizabilities. When computing the polarizabilities numerically, the bounds can be used as error bounds. The variational principles demonstrate important differences between electrostatics and magnetostatics when PEC bodies are present.

  4. Solvation of actinide salts in water using a polarizable continuum model.

    Science.gov (United States)

    Kumar, Narendra; Seminario, Jorge M

    2015-01-29

    In order to determine how actinide atoms are dressed when solvated in water, density functional theory calculations have been carried out to study the equilibrium structure of uranium plutonium and thorium salts (UO2(2+), PuO2(2+), Pu(4+), and Th(4+)) both in vacuum as well as in solution represented by a conductor-like polarizable continuum model. This information is of paramount importance for the development of sensitive nanosensors. Both UO2(2+) and PuO2(2+) ions show coordination number of 4-5 with counterions replacing one or two water molecules from the first coordination shell. On the other hand, Pu(4+), has a coordination number of 8 both when completely solvated and also in the presence of chloride and nitrate ions with counterions replacing water molecules in the first shell. Nitrates were found to bind more strongly to Pu(IV) than chloride anions. In the case of the Th(IV) ion, the coordination number was found to be 9 or 10 in the presence of chlorides. Moreover, the Pu(IV) ion shows greater affinity for chlorides than the Th(IV) ion. Adding dispersion and ZPE corrections to the binding energy does not alter the trends in relative stability of several conformers because of error cancelations. All structures and energetics of these complexes are reported.

  5. Angular momentum partitioning and the subshell multipole moments in impulsively excited argon ions

    International Nuclear Information System (INIS)

    Al-Khateeb, H.M.; Birdsey, B.G.; Gay, T.J.

    2005-01-01

    We have investigated collisions between transversely polarized electrons and Ar, in which the Ar is simultaneously ionized and excited to the Ar +* [3p 4 ( 1 D)4p] states. The Stokes parameters of the fluorescence emitted in the following transitions was measured: ( 1 D)4s 2 D 5/2 -( 1 D)4p 2 F 7/2 (461.0 nm), ( 1 D)4s 2 D 5/2 -( 1 D)4p 2 F 5/2 (463.7 nm) ( 1 P)3d 2 D 5/2 -( 1 D)4p 2 D 5/2 (448.2 nm), and ( 1 D)4s 2 D 3/2 -( 1 D)4p 2 P 3/2 (423.7 nm). We develop the angular momentum algebra necessary to extract from these data, starting from the overall atomic J multipoles, the partitioning of orbital angular momentum into the 1 D core electric quadrupole and hexadecapole moments, and the outer 4p electric quadrupole moment. The magnetic dipole of the outer electron is also determined. This procedure requires the assumption of good LS coupling for these states, which is justified. We recouple these individual core- and outer-electron moments to calculate the initial electric quadrupoles, hexadecapoles, and hexacontatetrapoles of the initial excited-state manifold. The detailed time structure of the electron-atom collision is considered, as well as the time evolution of the excited ionic state. The Rubin-Bederson hypothesis is thus shown to hold for the initial ionic L and S terms. The consequences of the breakdown of LS coupling are considered. From the circular polarization data, estimates of the relative importance of direct and exchange excitation cross section are made. We discuss experimental issues related to background contributions, Hanle depolarization of the fluorescence signal, and cascade contributions. Nonlinearity of the equations relating the Stokes parameters to the subshell multipole moments complicates the data analysis. Details of the Monte Carlo terrain-search algorithm used to extract multipole data is discussed, and the implications of correlation between the various subshell multipole moments is analyzed. The physical significance of the

  6. Angular correlation experiments for the study of giant multipole resonances and currents of the second kind in atomic nuclei

    International Nuclear Information System (INIS)

    1986-03-01

    The project dealt with angular correlation experiments for the study of giant multipole resonances and currents of the second kind in atomic nuclei. Both partial projects were worked in the period of the report. (orig.) [de

  7. Theoretical study of intermolecular energy transfer involving electronically excited molecules: He(/sup 1/S) + H/sub 2/(B /sup 1/. sigma. /sub u//sup +/). [Solution for coupled channel equations

    Energy Technology Data Exchange (ETDEWEB)

    Grimes, R.M.

    1986-11-01

    To further understanding of gas phase collision dynamics involving electronically-excited molecules, a fully quantum mechanical study of He + H/sub 2/(B /sup 1/..sigma../sub u//sup +/) was undertaken. Iterative natural orbital configuration interaction (CI) calculations were performed to obtain the interaction potential between He and H/sub 2/(B /sup 1/..sigma../sub u//sup +/). The potential energy surface (PES) is highly anisotropic and has a van der Waals well of about 0.03 eV for C/sub 2v/ approach. Avoided PES crossings occur with He + H/sub 2/(E,F /sup 1/..sigma../sub g//sup +/) and with He + H/sub 2/(X /sup 1/..sigma../sub g//sup +/) and cause a local maximum and a deep minimum in the He + H/sub 2/(B /sup 1/..sigma../sub u//sup +/) PES, respectively. The crossing with He + H/sub 2/(X /sup 1/..sigma../sub g//sup +/) provides a mechanism for fluorescence quenching. The computed CI energies were combined with previous multi-reference double excitation CI calculations and fit with analytic functions for convenience in scattering calculations. Accurate dipole polarizabilities and quadrupole moment of H/sub 2/(B /sup 1/..sigma../sub u//sup +/) were computed for use in the multipole expansion, which is the analytic form of the long-range PES. 129 refs., 28 figs., 35 tabs.

  8. Measurement of the spin asymmetry of the beam in the polarized virtual Compton scattering on the proton. Study of the nucleon's energy spectra through the QCD-type potential model

    International Nuclear Information System (INIS)

    Bensafa, I.K.

    2006-05-01

    The first part of this work presents the analysis and results of the VCS-SSA (virtual Compton scattering - single spin asymmetry) experiment at MAMI (Mainz). It was carried out with beam energy 883 MeV and longitudinal polarization (about 80%), at virtual photon four-momentum transfer squared (Q 2 = 0.35 GeV 2 ) to measure the beam asymmetry in the ep → epγ and ep → epπ 0 reactions. The asymmetry obtained in photon (resp. pion) electro-production is between 0-15% (resp. 0-2%). The dispersion relation model for virtual Compton scattering and MAID model (for π 0 ) reproduce the amplitude globally but not completely the shape of the asymmetry. Perhaps this discrepancy is due to an imperfect parameterization of some pion production multipoles (γ * N → πN). The second part is dedicated to the study of the nucleon energy spectrum in ground-state L=0 and excited-state L=1 in the quark model, using the Coulomb + linear potential type (CL) and a relativistic correction. The hyperfine correction is applied to discriminate the nucleon masses. The values of the mass found for the proton and the Δ(1232) are respectively equal to (968 MeV, 1168 MeV), and the masses of the excited states are between 1564 - 1607 MeV. This part is completed by an application of the CL model to an approximate calculation of generalized polarizabilities of the proton. (author)

  9. Calculation of photonuclear process in the region of several tens MeV. Formulation of exact transition rate for high energy γ-ray

    International Nuclear Information System (INIS)

    Wada, Hiroaki; Harada, Hideo

    1999-01-01

    The electromagnetic field approximated by using long wave-length limit is not valid for heavy nuclear mass or high energy γ-ray transition. To examine the contribution of the electric multipole field that is neglected in long wave-length limit, we formulize the El transition rate for the strict electric multipole field and compare quantitatively this result with Weisskopf estimate. (author)

  10. The electromagnetic multipole moments of the charged open-flavor {Z}_{\\bar{c}q} states

    Science.gov (United States)

    Azizi, K.; Özdem, U.

    2018-05-01

    The electromagnetic multipole moments of the open-flavor {Z}\\bar{cq} states are investigated by assuming a diquark–antidiquark picture for their internal structure and quantum numbers {J}{PC}={1}+- for their spin-parity. In particular, their magnetic and quadrupole moments are extracted in the framework of light-cone QCD sum rule by the help of the photon distribution amplitudes. The electromagnetic multipole moments of the open-flavor {Z}\\bar{cq} states are important dynamical observables, which encode valuable information on their underlying structure. The results obtained for the magnetic moments of different structures are considerably large and can be measured in future experiments. We obtain very small values for the quadrupole moments of {Z}\\bar{cq} states indicating a nonspherical charge distribution.

  11. RPYFMM: Parallel adaptive fast multipole method for Rotne-Prager-Yamakawa tensor in biomolecular hydrodynamics simulations

    Science.gov (United States)

    Guan, W.; Cheng, X.; Huang, J.; Huber, G.; Li, W.; McCammon, J. A.; Zhang, B.

    2018-06-01

    RPYFMM is a software package for the efficient evaluation of the potential field governed by the Rotne-Prager-Yamakawa (RPY) tensor interactions in biomolecular hydrodynamics simulations. In our algorithm, the RPY tensor is decomposed as a linear combination of four Laplace interactions, each of which is evaluated using the adaptive fast multipole method (FMM) (Greengard and Rokhlin, 1997) where the exponential expansions are applied to diagonalize the multipole-to-local translation operators. RPYFMM offers a unified execution on both shared and distributed memory computers by leveraging the DASHMM library (DeBuhr et al., 2016, 2018). Preliminary numerical results show that the interactions for a molecular system of 15 million particles (beads) can be computed within one second on a Cray XC30 cluster using 12,288 cores, while achieving approximately 54% strong-scaling efficiency.

  12. An implementation of multiple multipole method in the analyse of elliptical objects to enhance backscattering light

    Science.gov (United States)

    Jalali, T.

    2015-07-01

    In this paper, we present dielectric elliptical shapes modelling with respect to a highly confined power distribution in the resulting nanojet, which has been parameterized according to the beam waist and its beam divergence. The method is based on spherical bessel function as a basis function, which is adapted to standard multiple multipole method. This method can handle elliptically shaped particles due to the change of size and refractive indices, which have been studied under plane wave illumination in two and three dimensional multiple multipole method. Because of its fast and good convergence, the results obtained from simulation are highly accurate and reliable. The simulation time is less than minute for two and three dimension. Therefore, the proposed method is found to be computationally efficient, fast and accurate.

  13. Design Concept of Superconducting Multipole Wiggler with Variably Polarized X-Ray

    International Nuclear Information System (INIS)

    Hwang, C.S.; Chang, C.H.; Li, W.P.; Lin, F.Y.

    2004-01-01

    In response to the growing demand for X-ray research, and to satisfy future needs for generating circularly polarized synchrotron radiation in the X-ray region, a 3.5 T superconducting multipole with a periodic length of 6 cm was designed to produce horizontal linearly polarized, and circularly polarized light on a 1.5 GeV electron storage ring. Differently arranged excitation current loop for the same coil design switched between the operation of symmetric and asymmetric modes to creat the linearly and circularly polarized light, respectively. This study elucidates the design concepts of the superconducting multipole wiggler with symmetric and asymmetric operation modes. The design of the magnetic circuit and the field calculation are also discussed. Meanwhile, the spectra characteristics of the symmetric and asymmetric modes are calculated and presented in this article

  14. Multipole surface solitons supported by the interface between linear media and nonlocal nonlinear media

    International Nuclear Information System (INIS)

    Shi, Zhiwei; Li, Huagang; Guo, Qi

    2012-01-01

    We address multipole surface solitons occurring at the interface between a linear medium and a nonlocal nonlinear medium. We show the impact of nonlocality, the propagation constant, and the linear index difference of two media on the properties of the surface solitons. We find that there exist a threshold value of the degree of the nonlocality at the same linear index difference of two media, only when the degree of the nonlocality goes beyond the value, the multipole surface solitons can be stable. -- Highlights: ► We show the impact of nonlocality and the linear index difference of two media on the properties of the surface solitons. ► For the surface solitons, only when the degree of the nonlocality goes beyond a threshold value, they can be stable. ► The number of poles and the index difference of two media can all influence the threshold value.

  15. From geodesics of the multipole solutions to the perturbed Kepler problem

    International Nuclear Information System (INIS)

    Hernandez-Pastora, J. L.; Ospino, J.

    2010-01-01

    A static and axisymmetric solution of the Einstein vacuum equations with a finite number of relativistic multipole moments (RMM) is written in multipole symmetry adapted (MSA) coordinates up to certain order of approximation, and the structure of its metric components is explicitly shown. From the equation of equatorial geodesics, we obtain the Binet equation for the orbits and it allows us to determine the gravitational potential that leads to the equivalent classical orbital equations of the perturbed Kepler problem. The relativistic corrections to Keplerian motion are provided by the different contributions of the RMM of the source starting from the monopole (Schwarzschild correction). In particular, the perihelion precession of the orbit is calculated in terms of the quadrupole and 2 4 -pole moments. Since the MSA coordinates generalize the Schwarzschild coordinates, the result obtained allows measurement of the relevance of the quadrupole moment in the first order correction to the perihelion frequency-shift.

  16. Method of reducing multipole content in a conductor assembly during manufacture

    Science.gov (United States)

    Meinke, Rainer

    2013-08-20

    A method for manufacture of a conductor assembly. The assembly is of the type which, when conducting current, generates a magnetic field or in which, in the presence of a changing magnetic field, a voltage is induced. In an example embodiment one or more first coil rows are formed. The assembly has multiple coil rows about an axis with outer coil rows formed about inner coil rows. A determination is made of deviations from specifications associated with the formed one or more first coil rows. One or more deviations correspond to a magnitude of a multipole field component which departs from a field specification. Based on the deviations, one or more wiring patterns are generated for one or more second coil rows to be formed about the one or more first coil rows. The one or more second coil rows are formed in the assembly. The magnitude of each multipole field component that departs from the field specification is offset.

  17. Correlation among electronegativity, cation polarizability, optical basicity and single bond strength of simple oxides

    Energy Technology Data Exchange (ETDEWEB)

    Dimitrov, Vesselin, E-mail: vesselin@uctm.edu [Department of Silicate Technology, University of Chemical Technology and Metallurgy, 8, Kl. Ohridski Blvd., Sofia 1756 (Bulgaria); Komatsu, Takayuki, E-mail: komatsu@mst.nagaokaut.ac.jp [Department of Materials Science and Technology, Nagaoka University of Technology, 1603-1 Kamitomioka-cho, Nagaoka 940-2188 (Japan)

    2012-12-15

    A suitable relationship between free-cation polarizability and electronegativity of elements in different valence states and with the most common coordination numbers has been searched on the basis of the similarity in physical nature of both quantities. In general, the cation polarizability increases with decreasing element electronegativity. A systematic periodic change in the polarizability against the electronegativity has been observed in the isoelectronic series. It has been found that generally the optical basicity increases and the single bond strength of simple oxides decreases with decreasing the electronegativity. The observed trends have been discussed on the basis of electron donation ability of the oxide ions and type of chemical bonding in simple oxides. - Graphical abstract: This figure shows the single bond strength of simple oxides as a function of element electronegativity. A remarkable correlation exists between these independently obtained quantities. High values of electronegativity correspond to high values of single bond strength and vice versa. It is obvious that the observed trend in this figure is closely related to the type of chemical bonding in corresponding oxide. Highlights: Black-Right-Pointing-Pointer A suitable relationship between free-cation polarizability and electronegativity of elements was searched. Black-Right-Pointing-Pointer The cation polarizability increases with decreasing element electronegativity. Black-Right-Pointing-Pointer The single bond strength of simple oxides decreases with decreasing the electronegativity. Black-Right-Pointing-Pointer The observed trends were discussed on the basis of type of chemical bonding in simple oxides.

  18. Static electric dipole polarizabilities of tri- and tetravalent U, Np, and Pu ions.

    Science.gov (United States)

    Parmar, Payal; Peterson, Kirk A; Clark, Aurora E

    2013-11-21

    High-quality static electric dipole polarizabilities have been determined for the ground states of the hard-sphere cations of U, Np, and Pu in the III and IV oxidation states. The polarizabilities have been calculated using the numerical finite field technique in a four-component relativistic framework. Methods including Fock-space coupled cluster (FSCC) and Kramers-restricted configuration interaction (KRCI) have been performed in order to account for electron correlation effects. Comparisons between polarizabilities calculated using Dirac-Hartree-Fock (DHF), FSCC, and KRCI methods have been made using both triple- and quadruple-ζ basis sets for U(4+). In addition to the ground state, this study also reports the polarizability data for the first two excited states of U(3+/4+), Np(3+/4+), and Pu(3+/4+) ions at different levels of theory. The values reported in this work are the most accurate to date calculations for the dipole polarizabilities of the hard-sphere tri- and tetravalent actinide ions and may serve as reference values, aiding in the calculation of various electronic and response properties (for example, intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications.

  19. Multipole electron-density modelling of synchrotron powder diffraction data: the case of diamond

    DEFF Research Database (Denmark)

    Svendsen, H.; Overgaard, J.; Busselez, R.

    2010-01-01

    between experiment and theory, and the study therefore demonstrates that synchrotron powder diffraction can indeed provide accurate structure-factor values based on data measured in minutes with limited sample preparation. Thus, potential systematic errors such as extinction and twinning commonly......Accurate structure factors are extracted from synchrotron powder diffraction data measured on crystalline diamond based on a novel multipole model division of overlapping reflection intensities. The approach limits the spherical-atom bias in structure factors extracted from overlapping powder data...

  20. The multilevel fast multipole algorithm (MLFMA) for solving large-scale computational electromagnetics problems

    CERN Document Server

    Ergul, Ozgur

    2014-01-01

    The Multilevel Fast Multipole Algorithm (MLFMA) for Solving Large-Scale Computational Electromagnetic Problems provides a detailed and instructional overview of implementing MLFMA. The book: Presents a comprehensive treatment of the MLFMA algorithm, including basic linear algebra concepts, recent developments on the parallel computation, and a number of application examplesCovers solutions of electromagnetic problems involving dielectric objects and perfectly-conducting objectsDiscusses applications including scattering from airborne targets, scattering from red

  1. Correction of dynamic multipoles for APPLE-II undulator with flat wires

    International Nuclear Information System (INIS)

    Kikuchi, Y.; Hosaka, M.; Takashima, Y.; Yamamoto, N.; Adachi, M.; Zen, H.; Katoh, M.

    2010-01-01

    APPLE-II undulator can produce quasi-monochromatic light of different polarization though it is a relatively simple magnetic circuit. Therefore, it has been installed in many synchrotron radiation facilities and will be installed in Central Japan Synchrotron Radiation Research Facility under construction in Aichi prefecture. APPLE-II undulator also has been installed in UVSOR facility. When the undulator is operated in vertical polarization mode with narrower gap of 40 mm, the lifetime of electron beam through the storage ring significantly decreases.The reason is considered as dynamic multipole kicks in the undulator, which strongly depends on the undulator gap. Multi-wires, which are installed in the upper surface and the under surface of undulator beam duct, are candidate to compensate the multipole effects, because the multi-wires can generate arbitrary magnetic fields. This paper reports the result of numerical investigation on multipoles in the undulator by a three-dimensional magnetostatics computer code RADIA, the orbital calculation based on the numerical analysis and the preliminary experiment with flat wires. (author)

  2. From Mie to Fresnel through effective medium approximation with multipole contributions

    International Nuclear Information System (INIS)

    Malasi, Abhinav; Kalyanaraman, Ramki; Garcia, Hernando

    2014-01-01

    The Mie theory gives the exact solution to scattering from spherical particles while the Fresnel theory provides the solution to optical behavior of multilayer thin film structures. Often, the bridge between the two theories to explain the behavior of materials such as nanoparticles in a host dielectric matrix, is done by effective medium approximation (EMA) models which exclusively rely on the dipolar response of the scattering objects. Here, we present a way to capture multipole effects using EMA. The effective complex dielectric function of the composite is derived using the Clausius–Mossotti relation and the multipole coefficients of the approximate Mie theory. The optical density (OD) of the dielectric slab is then calculated using the Fresnel approach. We have applied the resulting equation to predict the particle size dependent dipole and quadrupole behavior for spherical Ag nanoparticles embedded in glass matrix. This dielectric function contains the relevant properties of EMA and at the same time predicts the multipole contributions present in the single particle Mie model. (papers)

  3. Comprehensive study of electronic polarizability and band gap of B2O3–Bi2O3–ZnO–SiO2 glass network

    Directory of Open Access Journals (Sweden)

    Iskandar Shahrim Mustafa

    2017-10-01

    Full Text Available Quaternary glasses were successfully fabricated using melt quenching technique based on the chemical compound composition (xBi2O3–(0.5−x ZnO–(0.2B2O3–(0.3SiO2, where (x=0.1, 0.2, 0.3, 0.4, 0.45 mole. The sources of SiO2 was produced from rice husk ash (RHA at 99.36% of SiO2. The Urbach energy was increased from 0.16eV to the 0.29eV as the mole of Bi2O3 increased in the glass structure. The indirect energy band gap is indicated in decrement pattern with 3.15eV towards 2.51eV. The results of Urbach energy and band gap energy that were obtained are due to the increment of Bi3+ ion in the glass network. The refractive indexes for the prepared glasses were evaluated at 2.36 to 2.54 based on the Lorentz–Lorentz formulation which correlated to the energy band gap. The calculated of molar polarizability, electronic polarizability and optical basicity exemplify fine complement to the Bi2O3 addition in the glass network. The glass sample was indicated in amorphous state.

  4. Fission decay properties of nuclear giant multipole resonances

    International Nuclear Information System (INIS)

    Dias, H.; Arruda Neto, J.D.T.; Hussein, M.S.; Carlson, B.V.

    1986-05-01

    The statistical fission decay properties of the giant dipole, quadrupole and monopole resonances in 236 U are investigated with the aid of the Hauser-Feshbach model. It is found, contrary to several recent claims, that the GQR fission decay probability is as large as that of the GDR, at energies higher than the fission barrier. At energies close to the f.b., the GQR fission probability is found to be appreciably larger than that of the GDR. The GMR fission probability follows closely that of the GQR. (Author) [pt

  5. Some measurements of H/D polarizability isotope effects using differential refractometry

    Energy Technology Data Exchange (ETDEWEB)

    Foster Smith, M; Van Hook, W A [Tennessee Univ., Knoxville (USA). Dept. of Chemistry

    1989-05-01

    Refractive index differences between the H and D isomers of some common molecules in the liquid phase were measured between 404.7 and 690.0 nm. The data are combined with information on molar volume isotope effects to yield values for H/D isotope effects on the static polarizability, the vibrational contribution to the static and frequency dependent parts of the polarizability, and the H/D isotope effect on the second moment of the electronic charge distribution. The present results suffice to demonstrate the practicability of this technique to measure the components of the polarizability listed above. However for accurate resolution of the vibrational and second moment contributions, refractive index data of still greater precision will be required. (orig.).

  6. Some measurements of H/D polarizability isotope effects using differential refractometry

    International Nuclear Information System (INIS)

    Foster Smith, M.; Van Hook, W.A.

    1989-01-01

    Refractive index differences between the H and D isomers of some common molecules in the liquid phase were measured between 404.7 and 690.0 nm. The data are combined with information on molar volume isotope effects to yield values for H/D isotope effects on the static polarizability, the vibrational contribution to the static and frequency dependent parts of the polarizability, and the H/D isotope effect on the second moment of the electronic charge distribution. The present results suffice to demonstrate the practicability of this technique to measure the components of the polarizability listed above. However for accurate resolution of the vibrational and second moment contributions, refractive index data of still greater precision will be required. (orig.)

  7. A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

    DEFF Research Database (Denmark)

    Paidarová, Ivana; Sauer, Stephan P. A.

    2012-01-01

    We have compared the performance of density functional theory (DFT) using five different exchange-correlation functionals with four coupled cluster theory based wave function methods in the calculation of geometrical derivatives of the polarizability tensor of methane. The polarizability gradient...

  8. Raman polarizabilities of the ν2, ν5 bands of CD3Cl

    International Nuclear Information System (INIS)

    Escribano, R.; Hernandez, M.G.; Mejias, M.; Brodersen, S.

    1985-01-01

    The Raman spectrum of the Coriolis interacting ν 2 , ν 5 bands of CD 3 Cl was recorded with a resolution of ca 0.6 cm -1 . Using the vibrational-rotational parameters of Yamada and Hirota, a computer simulation of the Raman contour was performed, yielding relative values of Raman polarizability derivatives for these bands. By comparison with the absolute intensity measurement of Orza et al., absolute values of the Raman polarizabilities were obtained. The sign of the Raman intensity perturbation was found to be negative. (author)

  9. Effect of impurities on the two-dimensional electron gas polarizability

    International Nuclear Information System (INIS)

    Nkoma, J.S.

    1980-06-01

    The polarizability for a two-dimensional electron gas is calculated in the presence of impurities by a Green function formalism. This leads to a system with finite mean free path due to electrons scattering off impurities. The calculated polarizability is found to be strongly dependent on the mean free path. The main feature is the suppression of the sharp corner at wave vector 2ksub(F) for finite mean free paths, and the pure metal result is recovered for the infinite mean free path. A possible application of the results to the transport properties of semiconductor inversion layers is discussed. (author)

  10. The self-energy of a heavy quark in the gluonic vacuum and the effective mass

    International Nuclear Information System (INIS)

    Ishizuka, W.; Kikuchi, Y.

    1983-01-01

    We calculate, be use of the multipole expansion, the self-energy of the heavy quark in the gluonic vacuum from which the momentum dependent effective mass is derived. A phenomenological consequence is discussed also. (orig.)

  11. First-principles calculations of the vacancy formation energy in transition and noble metals

    DEFF Research Database (Denmark)

    Korzhavyi, P.A.; Abrikosov, Igor A.; Johansson, Börje

    1999-01-01

    approach and include electrostatic multipole corrections to the atomic sphere approximation. The results are in excellent agreement with available full-potential calculations and with the vacancy formation energies obtained in positron annihilation measurements. The variation of the vacancy formation...

  12. Wide aperture multipole magnets of the kinematic separator COMBAS. Correcting pair of multipole magnets M3M4 (M5M6) with compensation for higher order aberrations

    International Nuclear Information System (INIS)

    Artyukh, A.G.; Gridnev, G.F.; Teterev, Yu.G.

    1999-01-01

    The high-resolving large aperture separator COMBAS has been created and commissioned. The magneto-optical structure of the separator is based on the strong focusing principle. The separator consists of eight wide aperture multipole magnets M1-M8. The magnets M1, M2, M7, M8 forming the 1 st order optics together with some higher order optical corrections and M3-M6 being dedicated to higher order corrections of the chromatic and spherical aberrations at the intermediate and exit foci of the separator. The multipole correctors M3-M6 contain the dipolar, sextupole and octupole components in their magnetic field distributions. It was the use of the rectangular dipoles M3-M6 as carriers of sextupole and octupole field components that let achieve high values of the separator angular and momentum acceptances. Measurements of the magnetic field distributions in the median planes of the pairs of magnets M3M6 (M4M5) have been performed. These measurements allowed one to analyze the magnets manufacturing quality. Based on the analysis, shimming of pole pieces of the pair of magnets M3M6 have been done. Pole surface correcting coils for the magnets M4M5 have been foreseen to compensate for small deviations (within a few percents) of the 2 nd and 3 rd order field components from the design values, which are probable due to manufacturing errors in all the magnets M1-M8. The measured magnetic field distributions are supposed to be used for particle trajectory simulations throughout the entire separator

  13. 2 meg-ampere prototype levitated coil for multipole fusion

    International Nuclear Information System (INIS)

    Green, M.A.; Glueck, R.

    1979-11-01

    The coils major diameter is 1.0 meter and it occupies a cross-section which is about 0.2 meter minor in diameter. The prototype coil will carry four times the current of the largest such magnet built to date. As a result, the peak induction in the coil is about 8 T and the stored magnetic energy will be around 3 MJ. The paper describes the proposed Nb 3 SN superconductor, the quench protection system which is based on the LBL shorted secondary concept, the isochroic refrigeration storage system which stores about 5 kJ of refrigeration between 4.5 0 K and 7 0 K, and the persistent switch

  14. Size dependence of the polarizability and Haynes rule for an exciton bound to an ionized donor in a single spherical quantum dot

    Energy Technology Data Exchange (ETDEWEB)

    Feddi, E., E-mail: e.feddi@um5s.net.ma; Zouitine, A. [Université Mohamed V Souissi, Ecole Normale Supérieure de l' Enseignement Technique (ENSET), Rabat (Morocco); Oukerroum, A.; Zazoui, M. [Laboratory of Condensed Matter, Faculty of Sciences and Techniques, University of Hassan II-Mohammedia, B.P. 146, 20800 Mohammedia (Morocco); Dujardin, F. [LCP-A2MC, Université de Lorraine, ICPM, 1 Bd Arago, 57070 Metz (France); Assaid, E. [Laboratoire d' Électronique et Optique des Nanostructures de Semiconducteurs, Faculté des Sciences, B. P. 20, El Jadida (Morocco)

    2015-02-14

    We study the effect of an external electric field on an exciton bound to an ionized donor (D{sup +}, X) confined in a spherical quantum dot using a perturbative-variational method where the wave function and energy are developed in series of powers of the electric field strength. After testing this new approach in the determination of the band gap for some semiconductor materials, we generalize it to the case of (D{sup +}, X) in the presence of the electric field and for several materials ZnO, PbSe, and InAs, with significant values of the mass ratio. Three interesting results can be deduced: First, we show that the present method allows to determine the ground state energy in the presence of a weak electric field in a simple way (E = E{sub 0} − αf{sup 2}) using the energy without electric field E{sub 0} and the polarizability α. The second point is that our theoretical predictions show that the polarizability of (D{sup +}, X) varies proportionally to R{sup 3.5} and follows an ordering α{sub D{sup 0}}<α{sub X}<α{sub (D{sup +},X)}. The last point to highlight is that the Haynes rule remains valid even in the presence of a weak electric field.

  15. Size dependence of the polarizability and Haynes rule for an exciton bound to an ionized donor in a single spherical quantum dot

    International Nuclear Information System (INIS)

    Feddi, E.; Zouitine, A.; Oukerroum, A.; Zazoui, M.; Dujardin, F.; Assaid, E.

    2015-01-01

    We study the effect of an external electric field on an exciton bound to an ionized donor (D + , X) confined in a spherical quantum dot using a perturbative-variational method where the wave function and energy are developed in series of powers of the electric field strength. After testing this new approach in the determination of the band gap for some semiconductor materials, we generalize it to the case of (D + , X) in the presence of the electric field and for several materials ZnO, PbSe, and InAs, with significant values of the mass ratio. Three interesting results can be deduced: First, we show that the present method allows to determine the ground state energy in the presence of a weak electric field in a simple way (E = E 0  − αf 2 ) using the energy without electric field E 0 and the polarizability α. The second point is that our theoretical predictions show that the polarizability of (D + , X) varies proportionally to R 3.5 and follows an ordering α D 0 <α X <α (D + ,X) . The last point to highlight is that the Haynes rule remains valid even in the presence of a weak electric field

  16. A quantum-mechanical perspective on linear response theory within polarizable embedding

    DEFF Research Database (Denmark)

    List, Nanna Holmgaard; Norman, Patrick; Kongsted, Jacob

    2017-01-01

    We present a derivation of linear response theory within polarizable embedding starting from a rigorous quantum-mechanical treatment of a composite system. To this aim, two different subsystem decompositions (symmetric and nonsymmetric) of the linear response function are introduced and the pole...

  17. Impact of graphene on the polarizability of a neighbour nanoparticle: A dyadic green's function study

    DEFF Research Database (Denmark)

    Amorim, B.; Dias Gonçalves, Paulo André; Vasilevskiy, M. I.

    2017-01-01

    We discuss the renormalization of the polarizability of a nanoparticle in the presence of either: (1) a continuous graphene sheet; or (2) a plasmonic graphene grating, taking into account retardation effects. Our analysis demonstrates that the excitation of surface plasmon polaritons in graphene...

  18. Finite-volume and partial quenching effects in the magnetic polarizability of the neutron

    Science.gov (United States)

    Hall, J. M. M.; Leinweber, D. B.; Young, R. D.

    2014-03-01

    There has been much progress in the experimental measurement of the electric and magnetic polarizabilities of the nucleon. Similarly, lattice QCD simulations have recently produced dynamical QCD results for the magnetic polarizability of the neutron approaching the chiral regime. In order to compare the lattice simulations with experiment, calculation of partial quenching and finite-volume effects is required prior to an extrapolation in quark mass to the physical point. These dependencies are described using chiral effective field theory. Corrections to the partial quenching effects associated with the sea-quark-loop electric charges are estimated by modeling corrections to the pion cloud. These are compared to the uncorrected lattice results. In addition, the behavior of the finite-volume corrections as a function of pion mass is explored. Box sizes of approximately 7 fm are required to achieve a result within 5% of the infinite-volume result at the physical pion mass. A variety of extrapolations are shown at different box sizes, providing a benchmark to guide future lattice QCD calculations of the magnetic polarizabilities. A relatively precise value for the physical magnetic polarizability of the neutron is presented, βn=1.93(11)stat(11)sys×10-4 fm3, which is in agreement with current experimental results.

  19. Finite volume effects on the electric polarizability of neutral hadrons in lattice QCD

    Science.gov (United States)

    Lujan, M.; Alexandru, A.; Freeman, W.; Lee, F. X.

    2016-10-01

    We study the finite volume effects on the electric polarizability for the neutron, neutral pion, and neutral kaon using eight dynamically generated two-flavor nHYP-clover ensembles at two different pion masses: 306(1) and 227(2) MeV. An infinite volume extrapolation is performed for each hadron at both pion masses. For the neutral kaon, finite volume effects are relatively mild. The dependence on the quark mass is also mild, and a reliable chiral extrapolation can be performed along with the infinite volume extrapolation. Our result is αK0 phys=0.356 (74 )(46 )×10-4 fm3 . In contrast, for neutron, the electric polarizability depends strongly on the volume. After removing the finite volume corrections, our neutron polarizability results are in good agreement with chiral perturbation theory. For the connected part of the neutral pion polarizability, the negative trend persists, and it is not due to finite volume effects but likely sea quark charging effects.

  20. Electric dipole, polarizability and structure of cesium chloride clusters with one-excess electron

    International Nuclear Information System (INIS)

    Jraij, A.; Allouche, A.R.; Rabilloud, F.; Korek, M.; Aubert-Frecon, M.; Rayane, D.; Compagnon, I.; Antoine, R.; Broyer, M.; Dugourd, Ph.

    2006-01-01

    The measurement of the electric dipole of gas phase one-excess electron Cs n Cl n-1 clusters is reported together with a theoretical ab initio prediction of stable structures, dipole moments and electronic polarizabilities for these species in their ground state. Results are in agreement with NaCl cubic structures

  1. Polarizability of the Nitrate Anion and Its Solvation at the Air/Water Interface

    Czech Academy of Sciences Publication Activity Database

    Salvador, P.; Curtis, J. E.; Tobias, D. J.; Jungwirth, Pavel

    2003-01-01

    Roč. 5, - (2003), s. 3752-3757 ISSN 1463-9076 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : polarizability * nitrate anion * air/water Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.959, year: 2003

  2. Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations

    DEFF Research Database (Denmark)

    Sauer, Stephan P. A.; Paidarová, Ivana; Čársky, Petr

    2016-01-01

    In this paper we present calculations of the static polarizability and its derivatives for the adamantane molecule carried out at the density functional theory level using the B3LYP exchange correlation functional and Sadlej’s polarized valence triple zeta basis set. It is shown...

  3. ''Atomic'' Bremsstrahlung or polarizational radiation in collision of many-electron ions

    International Nuclear Information System (INIS)

    Amusia, M.Ya.; Solov'yov, A.V.

    1991-01-01

    In this work the so-called ''Atomic'' bremsstrahlung (AB) or polarizational radiation, created in collisions of atoms or ions, is discussed. This kind of radiation arises due to the polarization of the electron shell of colliding particles. It is created by the structured projectiles and targets if the constituents are electrically charged. 6 refs, 2 figs

  4. Collision-induced absorption intensity redistribution and the atomic pair polarizabilities

    International Nuclear Information System (INIS)

    Bulanin, M. O.

    1997-01-01

    A modified relation between the trace polarizability of a diatom and the S(-2) dipole sum is proposed that accounts for the effect of atomic collisions on the dipole oscillator strength distribution. Contribution to the collision-induced trace due to redistribution in the ionization continuum of Ar is evaluated and is found to be significant

  5. Electron polarizability of crystalline solids in quantizing magnetic fields and topological gap numbers

    Czech Academy of Sciences Publication Activity Database

    Středa, Pavel; Jonckheere, T.; Martin, T.

    2008-01-01

    Roč. 100, - (2008), 146804/1-146804/4 ISSN 0031-9007 R&D Projects: GA ČR GA202/05/0365 Institutional research plan: CEZ:AV0Z10100521 Keywords : electron polarizability * quantum Hall effect * topological numbers Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 7.180, year: 2008

  6. A thermodynamic derivation of equations for dielectric-relaxation phenomena in anisotropic polarizable media

    NARCIS (Netherlands)

    Ciancio, V.; Kluitenberg, G.A.

    1990-01-01

    Using the general methods of non-equilibrium thermodynamics, a theory for anisotropic polarizable media in which dielectric relaxation phenomena occur is developed. Assuming that ii microscopic phenomena give rise to dielectric relaxation, the contributions of these phenomena to the macroscopic

  7. A model with charges and polarizability for CS2 in an ionic liquid

    Indian Academy of Sciences (India)

    RUTH M LYNDEN-BELL

    the static electrostatic distribution in the CS2 molecule with 7 charged sites and anisotropic polarizability on the carbon site and isotropic .... the charges modified to reproduce the molecular quad- ... face at 1.5 times the van der Waals radii from the nuclei ..... shows the probability distribution of induced dipoles on the C site ...

  8. On the theory of electric double layer with explicit account of a polarizable co-solvent

    Energy Technology Data Exchange (ETDEWEB)

    Budkov, Yu. A., E-mail: urabudkov@rambler.ru [Laboratory of NMR Spectroscopy and Numerical Investigations of Liquids, G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Ivanovo (Russian Federation); Department of Applied Mathematics, National Research University Higher School of Economics, Moscow (Russian Federation); Kolesnikov, A. L. [Institut für Nichtklassische Chemie e.V., Universität Leipzig, Leipzig (Germany); Kiselev, M. G. [Laboratory of NMR Spectroscopy and Numerical Investigations of Liquids, G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Ivanovo (Russian Federation)

    2016-05-14

    We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer. We formulate a modified Poisson-Boltzmann theory, using the formalism of density functional approach on the level of local density approximation taking into account the electrostatic interactions of ions and co-solvent molecules as well as their excluded volume. We derive the modified Poisson-Boltzmann equation, considering the three-component symmetric lattice gas model as a reference system and minimizing the grand thermodynamic potential with respect to the electrostatic potential. We apply present modified Poisson-Boltzmann equation to the electric double layer theory, showing that accounting for the excluded volume of co-solvent molecules and ions slightly changes the main result of our previous simplified theory. Namely, in the case of small co-solvent polarizability with its increase under the enough small surface potentials of electrode, the differential capacitance undergoes the significant growth. Oppositely, when the surface potential exceeds some threshold value (which is slightly smaller than the saturation potential), the increase in the co-solvent polarizability results in a differential capacitance decrease. However, when the co-solvent polarizability exceeds some threshold value, its increase generates a considerable enhancement of the differential capacitance in a wide range of surface potentials. We demonstrate that two qualitatively different behaviors of the differential capacitance are related to the depletion and adsorption of co-solvent molecules at the charged electrode. We show that an additive of the strongly polarizable co-solvent to an electrolyte solution can shift significantly the saturation potential in two qualitatively different manners. Namely, a small additive of strongly polarizable co-solvent results in a shift of saturation potential to higher surface potentials. On

  9. On the theory of electric double layer with explicit account of a polarizable co-solvent

    International Nuclear Information System (INIS)

    Budkov, Yu. A.; Kolesnikov, A. L.; Kiselev, M. G.

    2016-01-01

    We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer. We formulate a modified Poisson-Boltzmann theory, using the formalism of density functional approach on the level of local density approximation taking into account the electrostatic interactions of ions and co-solvent molecules as well as their excluded volume. We derive the modified Poisson-Boltzmann equation, considering the three-component symmetric lattice gas model as a reference system and minimizing the grand thermodynamic potential with respect to the electrostatic potential. We apply present modified Poisson-Boltzmann equation to the electric double layer theory, showing that accounting for the excluded volume of co-solvent molecules and ions slightly changes the main result of our previous simplified theory. Namely, in the case of small co-solvent polarizability with its increase under the enough small surface potentials of electrode, the differential capacitance undergoes the significant growth. Oppositely, when the surface potential exceeds some threshold value (which is slightly smaller than the saturation potential), the increase in the co-solvent polarizability results in a differential capacitance decrease. However, when the co-solvent polarizability exceeds some threshold value, its increase generates a considerable enhancement of the differential capacitance in a wide range of surface potentials. We demonstrate that two qualitatively different behaviors of the differential capacitance are related to the depletion and adsorption of co-solvent molecules at the charged electrode. We show that an additive of the strongly polarizable co-solvent to an electrolyte solution can shift significantly the saturation potential in two qualitatively different manners. Namely, a small additive of strongly polarizable co-solvent results in a shift of saturation potential to higher surface potentials. On

  10. Point charges optimally placed to represent the multipole expansion of charge distributions.

    Directory of Open Access Journals (Sweden)

    Ramu Anandakrishnan

    Full Text Available We propose an approach for approximating electrostatic charge distributions with a small number of point charges to optimally represent the original charge distribution. By construction, the proposed optimal point charge approximation (OPCA retains many of the useful properties of point multipole expansion, including the same far-field asymptotic behavior of the approximate potential. A general framework for numerically computing OPCA, for any given number of approximating charges, is described. We then derive a 2-charge practical point charge approximation, PPCA, which approximates the 2-charge OPCA via closed form analytical expressions, and test the PPCA on a set of charge distributions relevant to biomolecular modeling. We measure the accuracy of the new approximations as the RMS error in the electrostatic potential relative to that produced by the original charge distribution, at a distance 2x the extent of the charge distribution--the mid-field. The error for the 2-charge PPCA is found to be on average 23% smaller than that of optimally placed point dipole approximation, and comparable to that of the point quadrupole approximation. The standard deviation in RMS error for the 2-charge PPCA is 53% lower than that of the optimal point dipole approximation, and comparable to that of the point quadrupole approximation. We also calculate the 3-charge OPCA for representing the gas phase quantum mechanical charge distribution of a water molecule. The electrostatic potential calculated by the 3-charge OPCA for water, in the mid-field (2.8 Å from the oxygen atom, is on average 33.3% more accurate than the potential due to the point multipole expansion up to the octupole order. Compared to a 3 point charge approximation in which the charges are placed on the atom centers, the 3-charge OPCA is seven times more accurate, by RMS error. The maximum error at the oxygen-Na distance (2.23 Å is half that of the point multipole expansion up to the octupole

  11. Multipole expansion of acoustical Bessel beams with arbitrary order and location.

    Science.gov (United States)

    Gong, Zhixiong; Marston, Philip L; Li, Wei; Chai, Yingbin

    2017-06-01

    An exact solution of expansion coefficients for a T-matrix method interacting with acoustic scattering of arbitrary order Bessel beams from an obstacle of arbitrary location is derived analytically. Because of the failure of the addition theorem for spherical harmonics for expansion coefficients of helicoidal Bessel beams, an addition theorem for cylindrical Bessel functions is introduced. Meanwhile, an analytical expression for the integral of products including Bessel and associated Legendre functions is applied to eliminate the integration over the polar angle. Note that this multipole expansion may also benefit other scattering methods and expansions of incident waves, for instance, partial-wave series solutions.

  12. Enhancing monochromatic multipole emission by a subwavelength enclosure of degenerate Mie resonances

    KAUST Repository

    Zhao, Jiajun

    2017-07-06

    Sound emission is inefficient at low frequencies as limited by source size. This letter presents enhancing emission of monochromatic monopole and multipole sources by enclosing the source with a subwavelength circular enclosure filled of an anisotropic material of a low radial sound speed. The anisotropy is associated with an infinite tangential density along the azimuth. Numerical simulations show that emission gain is produced at frequencies surrounding degenerate Mie resonant frequencies of the enclosure, and meanwhile the radiation directivity pattern is well preserved. The degeneracy is theoretically analyzed. A realization of the material is suggested by using a space-coiling structure.

  13. Geometry Effects on Multipole Components and Beam Optics in High-Velocity Multi-Spoke Cavities

    Energy Technology Data Exchange (ETDEWEB)

    Hopper, Christopher S. [ODU, JLAB; Deitrick, Kirsten E. [ODU, JLAB; Delayen, Jean R. [ODU, JLAB

    2013-12-01

    Velocity-of-light, multi-spoke cavities are being proposed to accelerate electrons in a compact light-source. There are strict requirements on the beam quality which require that the linac have only small non-uniformities in the accelerating field. Beam dynamics simulations have uncovered varying levels of focusing and defocusing in the proposed cavities, which is dependent on the geometry of the spoke in the vicinity of the beam path. Here we present results for the influence different spoke geometries have on the multipole components of the accelerating field and how these components, in turn, impact the simulated beam properties.

  14. Stability properties of a toroidal z-pinch in an external magnetic multipole field

    International Nuclear Information System (INIS)

    Eriksson, H.G.

    1987-01-01

    MHD stability of m=1, axisymmetric, external modes of a toroidal z-pinch immersed in an external multipole field (Extrap configuration) is studied. The description includes the effects of a weak toroidicity, a non-circular plasma cross-section and the influence of induced currents in the external conductors. It is found that the non-circularity of the plasma cross-section always has a destabilizing effect but that the m=1 mode can be stabilized by the external feedback if the non-circularity is small. (author)

  15. Convergence of highly parallel stray field calculation using the fast multipole method on irregular meshes

    Science.gov (United States)

    Palmesi, P.; Abert, C.; Bruckner, F.; Suess, D.

    2018-05-01

    Fast stray field calculation is commonly considered of great importance for micromagnetic simulations, since it is the most time consuming part of the simulation. The Fast Multipole Method (FMM) has displayed linear O(N) parallelization behavior on many cores. This article investigates the error of a recent FMM approach approximating sources using linear—instead of constant—finite elements in the singular integral for calculating the stray field and the corresponding potential. After measuring performance in an earlier manuscript, this manuscript investigates the convergence of the relative L2 error for several FMM simulation parameters. Various scenarios either calculating the stray field directly or via potential are discussed.

  16. Multipole lenses with implicit poles and with harmonic distribution of current density in a coil

    International Nuclear Information System (INIS)

    Skachkov, V.S.

    1984-01-01

    General theory of the multipole lense with implicit poles is presented. The thickness of lense coil is finite. Current density distribution in the coil cross section is harmonic in the azimuth direction and arbitrary in the radial one. The calculation of yoke contribution in the lence field is given. Two particular lense variants differing from each other in the method of current density radial distribution are considered and necessary calculated relations for the lense with and without yoke ar presented. A comparative analysis of physical and technological peculiarities of these lenses is performed

  17. Fast multipole acceleration of the MEG/EEG boundary element method

    International Nuclear Information System (INIS)

    Kybic, Jan; Clerc, Maureen; Faugeras, Olivier; Keriven, Renaud; Papadopoulo, Theo

    2005-01-01

    The accurate solution of the forward electrostatic problem is an essential first step before solving the inverse problem of magneto- and electroencephalography (MEG/EEG). The symmetric Galerkin boundary element method is accurate but cannot be used for very large problems because of its computational complexity and memory requirements. We describe a fast multipole-based acceleration for the symmetric boundary element method (BEM). It creates a hierarchical structure of the elements and approximates far interactions using spherical harmonics expansions. The accelerated method is shown to be as accurate as the direct method, yet for large problems it is both faster and more economical in terms of memory consumption

  18. Adaptive grouping for the higher-order multilevel fast multipole method

    DEFF Research Database (Denmark)

    Borries, Oscar Peter; Jørgensen, Erik; Meincke, Peter

    2014-01-01

    An alternative parameter-free adaptive approach for the grouping of the basis function patterns in the multilevel fast multipole method is presented, yielding significant memory savings compared to the traditional Octree grouping for most discretizations, particularly when using higher-order basis...... functions. Results from both a uniformly and nonuniformly meshed scatterer are presented, showing how the technique is worthwhile even for regular meshes, and demonstrating that there is no loss of accuracy in spite of the large reduction in memory requirements and the relatively low computational cost....

  19. Symmetry aspects of multipole moments in electromagnetism and mechanics of continua

    International Nuclear Information System (INIS)

    Baleanu, D.; Dubovik, V.M.; Misiku, S.

    1998-01-01

    We investigate the form of some multipole tensors, which arise in the expansion of a system of charges and currents, in terms of second-order Killing-Yano tensors in the phase space of classical mechanics. We related some of these tensors to the generators of dynamical symmetries like the angular momentum, the mass-inertia tensor, the conformal operator and the momentum conjugate Runge-Lenz vector. In this way we associate a geometrical meaning to such physical observables of the continua

  20. Study of giant multipole resonances in 40Ca

    International Nuclear Information System (INIS)

    Rost, H.

    1979-01-01

    In the present thesis giant resonance states in 40 Ca were studied by scattering of 104 MeV a particles on 40 Ca and by the reactions 39 K(p vector,p') 39 K and 39 K(p,α) 36 Ar. The scattered α-particles were measured at extreme forward angles (THETAsub(L) = 4 0 -16 0 C), because at forward angles the cross sections for the excitation of states with spin 0 and 1 strongly differ from those with higher spin. The aim of this experiment was first of all the study of the giant resonance region in 40 Ca on the contribution to 0 + or 1 - states. Beside the known electric giant quadrupole resonances at Esub(x) approx. equal to 18.5 MeV (25% EWSR) contributions of EO-strength at Esub(x) approx. equal to 21 MeV (6% EWSR) and indications to a (isoscalar) E1-strength at Esub(x) approx. equal to 14 MeV and Esub(x) approx. equal to 16 MeV were found. At the reactions 39 K(p vector,p') 39 K and 39 K(p,α) 36 Ar in the channels (p,p 0 ),(p,p 4 ), (p,αsub(o)), and (p,α 1 ) at incident energies at about 10 MeV (Esub(x)( 40 Ca) approx. equal to 18 MeV) resonant structures were observed. A scattering phase analysis performed for the elastic proton scattering didn't however yield quantitative results about the resonance parameter. An expansion of the cross sections by Legendre polynomials for the remaining reaction channel didn't allow a conclusion about the dominance of a certain L-value. The only indication to the connection of the observed resonant structures with the giant quadrupole resonance in 40 Ca is therefore the energetic position at about Esub(x) approx. equal to 18 MeV. Altogether the observed structures however were not very pronounced, so it can be concluded, that the excitation of the giant quadrupole resonance in 40 Ca by protons via the ground state of 39 K occurs not very strongly. (orig./HSI) [de

  1. Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent

    Science.gov (United States)

    Bryce, Richard A.; Vincent, Mark A.; Malcolm, Nathaniel O. J.; Hillier, Ian H.; Burton, Neil A.

    1998-08-01

    A new hybrid quantum mechanical/molecular mechanical model of solvation is developed and used to describe the structure and dynamics of small fluoride/water clusters, using an ab initio wave function to model the ion and a fluctuating charge potential to model the waters. Appropriate parameters for the water-water and fluoride-water interactions are derived, with the fluoride anion being described by density functional theory and a large Gaussian basis. The role of solvent polarization in determining the structure and energetics of F(H2O)4- clusters is investigated, predicting a slightly greater stability of the interior compared to the surface structure, in agreement with ab initio studies. An extended Lagrangian treatment of the polarizable water, in which the water atomic charges fluctuate dynamically, is used to study the dynamics of F(H2O)4- cluster. A simulation using a fixed solvent charge distribution indicates principally interior, solvated states for the cluster. However, a preponderance of trisolvated configurations is observed using the polarizable model at 300 K, which involves only three direct fluoride-water hydrogen bonds. Ab initio calculations confirm this trisolvated species as a thermally accessible state at room temperature, in addition to the tetrasolvated interior and surface structures. Extension of this polarizable water model to fluoride clusters with five and six waters gave less satisfactory agreement with experimental energies and with ab initio geometries. However, our results do suggest that a quantitative model of solvent polarization is fundamental for an accurate understanding of the properties of anionic water clusters.

  2. The effective χ parameter in polarizable polymeric systems: One-loop perturbation theory and field-theoretic simulations.

    Science.gov (United States)

    Grzetic, Douglas J; Delaney, Kris T; Fredrickson, Glenn H

    2018-05-28

    We derive the effective Flory-Huggins parameter in polarizable polymeric systems, within a recently introduced polarizable field theory framework. The incorporation of bead polarizabilities in the model self-consistently embeds dielectric response, as well as van der Waals interactions. The latter generate a χ parameter (denoted χ̃) between any two species with polarizability contrast. Using one-loop perturbation theory, we compute corrections to the structure factor Sk and the dielectric function ϵ^(k) for a polarizable binary homopolymer blend in the one-phase region of the phase diagram. The electrostatic corrections to S(k) can be entirely accounted for by a renormalization of the excluded volume parameter B into three van der Waals-corrected parameters B AA , B AB , and B BB , which then determine χ̃. The one-loop theory not only enables the quantitative prediction of χ̃ but also provides useful insight into the dependence of χ̃ on the electrostatic environment (for example, its sensitivity to electrostatic screening). The unapproximated polarizable field theory is amenable to direct simulation via complex Langevin sampling, which we employ here to test the validity of the one-loop results. From simulations of S(k) and ϵ^(k) for a system of polarizable homopolymers, we find that the one-loop theory is best suited to high concentrations, where it performs very well. Finally, we measure χ̃N in simulations of a polarizable diblock copolymer melt and obtain excellent agreement with the one-loop theory. These constitute the first fully fluctuating simulations conducted within the polarizable field theory framework.

  3. Effective oscillator strength distributions of spherically symmetric atoms for calculating polarizabilities and long-range atom–atom interactions

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Jun, E-mail: phyjiang@yeah.net [Key Laboratory of Atomic and Molecular Physics and Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China); School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Cheng, Yongjun, E-mail: cyj83mail@gmail.com [School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Academy of Fundamental and Interdisciplinary Science, Harbin Institute of Technology, Harbin 150080 (China); Bromley, M.W.J., E-mail: brom@physics.uq.edu.au [School of Mathematics and Physics, The University of Queensland, Brisbane, Queensland 4075 (Australia)

    2015-01-15

    Effective oscillator strength distributions are systematically generated and tabulated for the alkali atoms, the alkaline-earth atoms, the alkaline-earth ions, the rare gases and some miscellaneous atoms. These effective distributions are used to compute the dipole, quadrupole and octupole static polarizabilities, and are then applied to the calculation of the dynamic polarizabilities at imaginary frequencies. These polarizabilities can be used to determine the long-range C{sub 6}, C{sub 8} and C{sub 10} atom–atom interactions for the dimers formed from any of these atoms and ions, and we present tables covering all of these combinations.

  4. Effective oscillator strength distributions of spherically symmetric atoms for calculating polarizabilities and long-range atom–atom interactions

    International Nuclear Information System (INIS)

    Jiang, Jun; Mitroy, J.; Cheng, Yongjun; Bromley, M.W.J.

    2015-01-01

    Effective oscillator strength distributions are systematically generated and tabulated for the alkali atoms, the alkaline-earth atoms, the alkaline-earth ions, the rare gases and some miscellaneous atoms. These effective distributions are used to compute the dipole, quadrupole and octupole static polarizabilities, and are then applied to the calculation of the dynamic polarizabilities at imaginary frequencies. These polarizabilities can be used to determine the long-range C 6 , C 8 and C 10 atom–atom interactions for the dimers formed from any of these atoms and ions, and we present tables covering all of these combinations

  5. Broadband hybrid electromagnetic and piezoelectric energy harvesting from ambient vibrations and pneumatic vortices induced by running subway trains.

    Science.gov (United States)

    2017-05-01

    The airfoil-based electromagnetic energy harvester containing parallel array motion between moving coil and : trajectory matching multi-pole magnets was investigated. The magnets were aligned in an alternatively : magnetized formation of 6 magnets to...

  6. Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models

    International Nuclear Information System (INIS)

    You, Zhi-Qiang; Herbert, John M.; Mewes, Jan-Michael; Dreuw, Andreas

    2015-01-01

    The Marcus and Pekar partitions are common, alternative models to describe the non-equilibrium dielectric polarization response that accompanies instantaneous perturbation of a solute embedded in a dielectric continuum. Examples of such a perturbation include vertical electronic excitation and vertical ionization of a solution-phase molecule. Here, we provide a general derivation of the accompanying polarization response, for a quantum-mechanical solute described within the framework of a polarizable continuum model (PCM) of electrostatic solvation. Although the non-equilibrium free energy is formally equivalent within the two partitions, albeit partitioned differently into “fast” versus “slow” polarization contributions, discretization of the PCM integral equations fails to preserve certain symmetries contained in these equations (except in the case of the conductor-like models or when the solute cavity is spherical), leading to alternative, non-equivalent matrix equations. Unlike the total equilibrium solvation energy, however, which can differ dramatically between different formulations, we demonstrate that the equivalence of the Marcus and Pekar partitions for the non-equilibrium solvation correction is preserved to high accuracy. Differences in vertical excitation and ionization energies are <0.2 eV (and often <0.01 eV), even for systems specifically selected to afford a large polarization response. Numerical results therefore support the interchangeability of the Marcus and Pekar partitions, but also caution against relying too much on the fast PCM charges for interpretive value, as these charges differ greatly between the two partitions, especially in polar solvents

  7. Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models

    Energy Technology Data Exchange (ETDEWEB)

    You, Zhi-Qiang; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu [Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210 (United States); Mewes, Jan-Michael; Dreuw, Andreas [Interdisciplinary Center for Scientific Computing, Ruprechts-Karls University, Im Neuenheimer Feld 368, 69120 Heidelberg (Germany)

    2015-11-28

    The Marcus and Pekar partitions are common, alternative models to describe the non-equilibrium dielectric polarization response that accompanies instantaneous perturbation of a solute embedded in a dielectric continuum. Examples of such a perturbation include vertical electronic excitation and vertical ionization of a solution-phase molecule. Here, we provide a general derivation of the accompanying polarization response, for a quantum-mechanical solute described within the framework of a polarizable continuum model (PCM) of electrostatic solvation. Although the non-equilibrium free energy is formally equivalent within the two partitions, albeit partitioned differently into “fast” versus “slow” polarization contributions, discretization of the PCM integral equations fails to preserve certain symmetries contained in these equations (except in the case of the conductor-like models or when the solute cavity is spherical), leading to alternative, non-equivalent matrix equations. Unlike the total equilibrium solvation energy, however, which can differ dramatically between different formulations, we demonstrate that the equivalence of the Marcus and Pekar partitions for the non-equilibrium solvation correction is preserved to high accuracy. Differences in vertical excitation and ionization energies are <0.2 eV (and often <0.01 eV), even for systems specifically selected to afford a large polarization response. Numerical results therefore support the interchangeability of the Marcus and Pekar partitions, but also caution against relying too much on the fast PCM charges for interpretive value, as these charges differ greatly between the two partitions, especially in polar solvents.

  8. A genetic algorithm for optimizing multi-pole Debye models of tissue dielectric properties

    International Nuclear Information System (INIS)

    Clegg, J; Robinson, M P

    2012-01-01

    Models of tissue dielectric properties (permittivity and conductivity) enable the interactions of tissues and electromagnetic fields to be simulated, which has many useful applications in microwave imaging, radio propagation, and non-ionizing radiation dosimetry. Parametric formulae are available, based on a multi-pole model of tissue dispersions, but although they give the dielectric properties over a wide frequency range, they do not convert easily to the time domain. An alternative is the multi-pole Debye model which works well in both time and frequency domains. Genetic algorithms are an evolutionary approach to optimization, and we found that this technique was effective at finding the best values of the multi-Debye parameters. Our genetic algorithm optimized these parameters to fit to either a Cole–Cole model or to measured data, and worked well over wide or narrow frequency ranges. Over 10 Hz–10 GHz the best fits for muscle, fat or bone were each found for ten dispersions or poles in the multi-Debye model. The genetic algorithm is a fast and effective method of developing tissue models that compares favourably with alternatives such as the rational polynomial fit. (paper)

  9. Design, simulation and testing of a novel radial multi-pole multi-layer magnetorheological brake

    Science.gov (United States)

    Wu, Jie; Li, Hua; Jiang, Xuezheng; Yao, Jin

    2018-02-01

    This paper deals with design, simulation and experimental testing of a novel radial multi-pole multi-layer magnetorheological (MR) brake. This MR brake has an innovative structural design with superposition principle of two magnetic fields generated by the inner coils and the outer coils. The MR brake has several media layers of magnetorheological (MR) fluid located between the inner coils and the outer coils, and it can provide higher torque and higher torque density than conventional single-disk or multi-disk or multi-pole single-layer MR brakes can. In this paper, a brief introduction to the structure of the proposed MR brake was given first. Then, theoretical analysis of the magnetic circuit and the braking torque was conducted. In addition, a 3D electromagnetic model of the MR brake was developed to simulate and examine the magnetic flux intensity and corresponding braking torque. A prototype of the brake was fabricated and several tests were carried out to validate its torque capacity. The results show that the proposed MR brake can produce a maximum braking torque of 133 N m and achieve a high torque density of 25.0 kN m-2, a high torque range of 42 and a high torque-to-power ratio of 0.95 N m W-1.

  10. The zero-multipole summation method for estimating electrostatic interactions in molecular dynamics: Analysis of the accuracy and application to liquid systems

    Science.gov (United States)

    Fukuda, Ikuo; Kamiya, Narutoshi; Nakamura, Haruki

    2014-05-01

    In the preceding paper [I. Fukuda, J. Chem. Phys. 139, 174107 (2013)], the zero-multipole (ZM) summation method was proposed for efficiently evaluating the electrostatic Coulombic interactions of a classical point charge system. The summation takes a simple pairwise form, but prevents the electrically non-neutral multipole states that may artificially be generated by a simple cutoff truncation, which often causes large energetic noises and significant artifacts. The purpose of this paper is to judge the ability of the ZM method by investigating the accuracy, parameter dependencies, and stability in applications to liquid systems. To conduct this, first, the energy-functional error was divided into three terms and each term was analyzed by a theoretical error-bound estimation. This estimation gave us a clear basis of the discussions on the numerical investigations. It also gave a new viewpoint between the excess energy error and the damping effect by the damping parameter. Second, with the aid of these analyses, the ZM method was evaluated based on molecular dynamics (MD) simulations of two fundamental liquid systems, a molten sodium-chlorine ion system and a pure water molecule system. In the ion system, the energy accuracy, compared with the Ewald summation, was better for a larger value of multipole moment l currently induced until l ≲ 3 on average. This accuracy improvement with increasing l is due to the enhancement of the excess-energy accuracy. However, this improvement is wholly effective in the total accuracy if the theoretical moment l is smaller than or equal to a system intrinsic moment L. The simulation results thus indicate L ˜ 3 in this system, and we observed less accuracy in l = 4. We demonstrated the origins of parameter dependencies appearing in the crossing behavior and the oscillations of the energy error curves. With raising the moment l we observed, smaller values of the damping parameter provided more accurate results and smoother

  11. Dipole polarizabilities and van der Waals coefficients for small molecular systems, from the atomic study to the crystal one

    International Nuclear Information System (INIS)

    Begue, D.

    1999-01-01

    Many criteria have been used to translate correctly the dynamical vectors of the electric properties: taking into account many spectroscopic states, the gauge and the quasi-spectral series to determine the analytical equation of the one order function. This approach is applied to two iso-electronic systems: CO and BF. The TDGI method allows to access the systems properties in their fundamental state and in their excited states. This work is illustrated by the beryllium atom study for the five first spectroscopic states. A theoretical study, based on the perturbations method, is presented for the determination of the interaction energy between two distant atoms. The formalism giving the general expression of the matrix elements of the dispersion energy needed to the Van der Waals, has been developed. Three examples illustrate this work: Be 2 , BeLi and K 2 . For this last one, the correlations between the calculation and the experimental observations are presented. Some theoretical results on the static and dynamic properties of beryllium clusters (Be N with N=2,3 and 4). The developed approach allowed to show the variations laws of polarizability with the cluster size and to show the asymptotical behavior of the property. (A.L.B.)

  12. Induced-Charge Enhancement of the Diffusion Potential in Membranes with Polarizable Nanopores.

    Science.gov (United States)

    Ryzhkov, I I; Lebedev, D V; Solodovnichenko, V S; Shiverskiy, A V; Simunin, M M

    2017-12-01

    When a charged membrane separates two salt solutions of different concentrations, a potential difference appears due to interfacial Donnan equilibrium and the diffusion junction. Here, we report a new mechanism for the generation of a membrane potential in polarizable conductive membranes via an induced surface charge. It results from an electric field generated by the diffusion of ions with different mobilities. For uncharged membranes, this effect strongly enhances the diffusion potential and makes it highly sensitive to the ion mobilities ratio, electrolyte concentration, and pore size. Theoretical predictions on the basis of the space-charge model extended to polarizable nanopores fully agree with experimental measurements in KCl and NaCl aqueous solutions.

  13. Spin-orbit coupling and the static polarizability of single-wall carbon nanotubes

    International Nuclear Information System (INIS)

    Diniz, Ginetom S.; Ulloa, Sergio E.

    2014-01-01

    We calculate the static longitudinal polarizability of single-wall carbon tubes in the long wavelength limit taking into account spin-orbit effects. We use a four-orbital orthogonal tight-binding formalism to describe the electronic states and the random phase approximation to calculate the dielectric function. We study the role of both the Rashba as well as the intrinsic spin-orbit interactions on the longitudinal dielectric response, i.e., when the probing electric field is parallel to the nanotube axis. The spin-orbit interaction modifies the nanotube electronic band dispersions, which may especially result in a small gap opening in otherwise metallic tubes. The bandgap size and state features, the result of competition between Rashba and intrinsic spin-orbit interactions, result in drastic changes in the longitudinal static polarizability of the system. We discuss results for different nanotube types and the dependence on nanotube radius and spin-orbit couplings.

  14. Spin-orbit coupling and the static polarizability of single-wall carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Diniz, Ginetom S., E-mail: ginetom@gmail.com; Ulloa, Sergio E. [Department of Physics and Astronomy and Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, Ohio 45701-2979 (United States)

    2014-07-14

    We calculate the static longitudinal polarizability of single-wall carbon tubes in the long wavelength limit taking into account spin-orbit effects. We use a four-orbital orthogonal tight-binding formalism to describe the electronic states and the random phase approximation to calculate the dielectric function. We study the role of both the Rashba as well as the intrinsic spin-orbit interactions on the longitudinal dielectric response, i.e., when the probing electric field is parallel to the nanotube axis. The spin-orbit interaction modifies the nanotube electronic band dispersions, which may especially result in a small gap opening in otherwise metallic tubes. The bandgap size and state features, the result of competition between Rashba and intrinsic spin-orbit interactions, result in drastic changes in the longitudinal static polarizability of the system. We discuss results for different nanotube types and the dependence on nanotube radius and spin-orbit couplings.

  15. Coupled cluster calculations for static and dynamic polarizabilities of C60

    Science.gov (United States)

    Kowalski, Karol; Hammond, Jeff R.; de Jong, Wibe A.; Sadlej, Andrzej J.

    2008-12-01

    New theoretical predictions for the static and frequency dependent polarizabilities of C60 are reported. Using the linear response coupled cluster approach with singles and doubles and a basis set especially designed to treat the molecular properties in external electric field, we obtained 82.20 and 83.62 Å3 for static and dynamic (λ =1064 nm) polarizabilities. These numbers are in a good agreement with experimentally inferred data of 76.5±8 and 79±4 Å3 [R. Antoine et al., J. Chem. Phys.110, 9771 (1999); A. Ballard et al., J. Chem. Phys.113, 5732 (2000)]. The reported results were obtained with the highest wave function-based level of theory ever applied to the C60 system.

  16. Method of the reduced-added Green function in the calculation of atomic polarizabilities

    International Nuclear Information System (INIS)

    Chernov, V.E.; Dorofeev, D.L.; Kretinin, I.Yu.; Zon, B.A.

    2005-01-01

    The Green function in the quantum defect theory provides an exact account for high-excited and continuum electronic states. We modify it by taking into account the ground and low-excited states using their wave functions calculated ab initio. As an application, we present a simple and efficient semianalytical method for the calculation of atomic electric frequency-dependent scalar dipole polarizability, for both real and imaginary frequencies. The polarizabilities calculated for some atoms (Li, Na, K, Be, Mg, Ca, Si, P, S, O, Al, Ge, C, N, F, He, Ne, Ar, Kr, and Xe) are compared with existing methods of computational quantum chemistry and with experiments; good accuracy of the proposed method is demonstrated

  17. Densities, form factors, transitions and multipole moments in the s-d shell, with the Skyrme force

    International Nuclear Information System (INIS)

    Oliveira, D.R. de; Mizrahi, S.S.

    1977-09-01

    The nuclear densities, radii, multipole moments, form-factors and transition probabilities obtained for the A = 4n type of nuclei in the s-d shell are reported, using the Hartree-Fock wave functions calculated with the Skyrme force. Experimental data and theoretical values derived by others are shown for comparison [pt

  18. Interacting sp-boson model with isospin: an unified description of giant multipole resonances and other collective motions

    International Nuclear Information System (INIS)

    Chen, C.H.-T.

    1980-10-01

    A unified description of the following classes of nuclear collective states in terms of an interacting sp-boson model is proposed: (i) Low-lying collective states in the light nuclei, both odd-odd and even-even; (ii) Giant multipole resonances (GMR), and (iii) pairing collective motions. (Author) [pt

  19. Searching for a holographic connection between dark energy and the low-l CMB multipoles

    DEFF Research Database (Denmark)

    Enqvist, Kari; Hannestad, Steen; Sloth, Martin Snoager

    2004-01-01

    We consider the angular power spectrum in a finite universe with different boundary conditions and perform a fit to the CMB, LSS and supernova data. A finite universe could be the consequence of a holographic constraint, giving rise to an effective IR cutoff at the future event horizon...

  20. Magneto-Electric Conversion of Optical Energy to Electricity

    Science.gov (United States)

    2015-07-06

    polarizability can be induced and depolarization may take place by a third order all-electric torque interaction [1]. Thus the cross- polarized scattering...an additional, unprecedented result, a milestone for this project. They show that in solid GGG, where anisotropic polarizability does not exist to... Argon laser beam (in green). Measurement structures are shown in Figure 5. nullify energy extraction. So great care is needed in matching

  1. Potential of mean force for ion pairs in non-aqueous solvents. Comparison of polarizable and non-polarizable MD simulations

    Science.gov (United States)

    Odinokov, A. V.; Leontyev, I. V.; Basilevsky, M. V.; Petrov, N. Ch.

    2011-01-01

    Potentials of mean force (PMF) are calculated for two model ion pairs in two non-aqueous solvents. Standard non-polarizable molecular dynamics simulation (NPMD) and approximate polarizable simulation (PMD) are implemented and compared as tools for monitoring PMF profiles. For the polar solvent (dimethylsulfoxide, DMSO) the PMF generated in terms of the NPMD reproduces fairly well the refined PMD-PMF profile. For the non-polar solvent (benzene) the conventional NPMD computation proves to be deficient. The validity of the correction found in terms of the approximate PMD approach is verified by its comparison with the result of the explicit PMD computation in benzene. The shapes of the PMF profiles in DMSO and in benzene are quite different. In DMSO, owing to dielectric screening, the PMF presents a flat plot with a shallow minimum positioned in the vicinity of the van der Waals contact of the ion pair. For the benzene case, the observed minimum proves to be unexpectedly deep, which manifests the formation of a tightly-binded contact ion pair. This remarkable effect arises owing to the strong electrostatic interaction that is incompletely screened by a non-polar medium. The PMFs for the binary benzene/DMSO mixtures display intermediate behaviour depending on the DMSO content.

  2. Nucleon electric polarizability in soliton models and the role of the seagull terms

    International Nuclear Information System (INIS)

    Scoccola, N.N.; Cohen, T.D.

    1996-01-01

    The full Hamiltonian of the soliton models contains no electric seagull terms. Here it is shown that if one restricts the fields to the collective subspace then electric seagull terms are induced in the effective Hamiltonian. These effective seagull contributions are consistent with gauge invariance. They also reproduce the leading non-analytic behavior of a large N c chiral perturbation theory calculation of the electric polarizability. (orig.)

  3. Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations

    Czech Academy of Sciences Publication Activity Database

    Sauer, S. P. A.; Paidarová, Ivana; Čársky, Petr; Čurík, Roman

    2016-01-01

    Roč. 70, č. 5 (2016), č. článku 105. ISSN 1434-6060 R&D Projects: GA MŠk LD14088 Grant - others:COST(XE) CM1301 Institutional support: RVO:61388955 Keywords : DENSITY-FUNCTIONAL- THEORY * COUPLED-CLUSTER CALCULATIONS * FREQUENCY-DEPENDENT POLARIZABILITIES Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.288, year: 2016

  4. Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field

    OpenAIRE

    Savelyev, Alexey; MacKerell, Alexander D.

    2014-01-01

    Recently we presented a first-generation all-atom Drude polarizable force field for DNA based on the classical Drude oscillator model, focusing on optimization of key dihedral angles followed by extensive validation of the force field parameters. Presently, we describe the procedure for balancing the electrostatic interactions between ions, water, and DNA as required for development of the Drude force field for DNA. The proper balance of these interactions is shown to impact DNA stability and...

  5. Casimir friction between polarizable particle and half-space with radiation damping at zero temperature

    International Nuclear Information System (INIS)

    Høye, J S; I Brevik; Milton, K A

    2015-01-01

    Casimir friction between a polarizable particle and a semi-infinite space is a delicate physical phenomenon, as it concerns the interaction between a microscopic quantum particle and a semi-infinite reservoir. Not unexpectedly, results obtained in the past about the friction force obtained via different routes are sometimes, at least apparently, wildly different from each other. Recently, we considered the Casimir friction force for two dielectric semi-infinite plates moving parallel to each other Høye and Brevik (2014 Eur. Phys. J. D 68 61), and managed to get essential agreement with results obtained by Pendry (1997 J. Phys.: Condens. Matter 9 10301), Volokitin and Persson (2007 Rev. Mod. Phys. 79 1291), and Barton (2011 New J. Phys. 13 043023; 2011 J. Phys.: Condens. Matter 23 335004). Our method was based upon use of the Kubo formalism. In the present paper we focus on the interaction between a polarizable particle and a dielectric half-space again, and calculate the friction force using the same basic method as before. The new ingredient in the present analysis is that we take into account radiative damping, and derive the modifications thereof. Some comparisons are also made with works from others. Essential agreement with the results of Intravaia, Behunin, and Dalvit can also be achieved using the modification of the atomic polarizability by the metallic plate. (paper)

  6. Bounds on complex polarizabilities and a new perspective on scattering by a lossy inclusion

    Science.gov (United States)

    Milton, Graeme W.

    2017-09-01

    Here, we obtain explicit formulas for bounds on the complex electrical polarizability at a given frequency of an inclusion with known volume that follow directly from the quasistatic bounds of Bergman and Milton on the effective complex dielectric constant of a two-phase medium. We also describe how analogous bounds on the orientationally averaged bulk and shear polarizabilities at a given frequency can be obtained from bounds on the effective complex bulk and shear moduli of a two-phase medium obtained by Milton, Gibiansky, and Berryman, using the quasistatic variational principles of Cherkaev and Gibiansky. We also show how the polarizability problem and the acoustic scattering problem can both be reformulated in an abstract setting as "Y problems." In the acoustic scattering context, to avoid explicit introduction of the Sommerfeld radiation condition, we introduce auxiliary fields at infinity and an appropriate "constitutive law" there, which forces the Sommerfeld radiation condition to hold. As a consequence, we obtain minimization variational principles for acoustic scattering that can be used to obtain bounds on the complex backwards scattering amplitude. Some explicit elementary bounds are given.

  7. Communication: Polarizable polymer chain under external electric field in a dilute polymer solution.

    Science.gov (United States)

    Budkov, Yu A; Kolesnikov, A L; Kiselev, M G

    2015-11-28

    We study the conformational behavior of polarizable polymer chain under an external homogeneous electric field within the Flory type self-consistent field theory. We consider the influence of electric field on the polymer coil as well as on the polymer globule. We show that when the polymer chain conformation is a coil, application of external electric field leads to its additional swelling. However, when the polymer conformation is a globule, a sufficiently strong field can induce a globule-coil transition. We show that such "field-induced" globule-coil transition at the sufficiently small monomer polarizabilities goes quite smoothly. On the contrary, when the monomer polarizability exceeds a certain threshold value, the globule-coil transition occurs as a dramatic expansion in the regime of first-order phase transition. The developed theoretical model can be applied to predicting polymer globule density change under external electric field in order to provide more efficient processes of polymer functionalization, such as sorption, dyeing, and chemical modification.

  8. The determination of accurate dipole polarizabilities alpha and gamma for the noble gases

    Science.gov (United States)

    Rice, Julia E.; Taylor, Peter R.; Lee, Timothy J.; Almloef, Jan

    1989-01-01

    The static dipole polarizabilities alpha and gamma for the noble gases helium through xenon were determined using large flexible one-particle basis sets in conjunction with high-level treatments of electron correlation. The electron correlation methods include single and double excitation coupled-cluster theory (CCSD), an extension of CCSD that includes a perturbational estimate of connected triple excitations, CCSD(T), and second order perturbation theory (MP2). The computed alpha and gamma values are estimated to be accurate to within a few percent. Agreement with experimental data for the static hyperpolarizability gamma is good for neon and xenon, but for argon and krypton the differences are larger than the combined theoretical and experimental uncertainties. Based on our calculations, we suggest that the experimental value of gamma for argon is too low; adjusting this value would bring the experimental value of gamma for krypton into better agreement with our computed result. The MP2 values for the polarizabilities of neon, argon, krypton and zenon are in reasonabe agreement with the CCSD and CCSD(T) values, suggesting that this less expensive method may be useful in studies of polarizabilities for larger systems.

  9. Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods

    Science.gov (United States)

    Cisneros, G. Andrés; Piquemal, Jean-Philip; Darden, Thomas A.

    2006-11-01

    The simulation of biological systems by means of current empirical force fields presents shortcomings due to their lack of accuracy, especially in the description of the nonbonded terms. We have previously introduced a force field based on density fitting termed the Gaussian electrostatic model-0 (GEM-0) J.-P. Piquemal et al. [J. Chem. Phys. 124, 104101 (2006)] that improves the description of the nonbonded interactions. GEM-0 relies on density fitting methodology to reproduce each contribution of the constrained space orbital variation (CSOV) energy decomposition scheme, by expanding the electronic density of the molecule in s-type Gaussian functions centered at specific sites. In the present contribution we extend the Coulomb and exchange components of the force field to auxiliary basis sets of arbitrary angular momentum. Since the basis functions with higher angular momentum have directionality, a reference molecular frame (local frame) formalism is employed for the rotation of the fitted expansion coefficients. In all cases the intermolecular interaction energies are calculated by means of Hermite Gaussian functions using the McMurchie-Davidson [J. Comput. Phys. 26, 218 (1978)] recursion to calculate all the required integrals. Furthermore, the use of Hermite Gaussian functions allows a point multipole decomposition determination at each expansion site. Additionally, the issue of computational speed is investigated by reciprocal space based formalisms which include the particle mesh Ewald (PME) and fast Fourier-Poisson (FFP) methods. Frozen-core (Coulomb and exchange-repulsion) intermolecular interaction results for ten stationary points on the water dimer potential-energy surface, as well as a one-dimensional surface scan for the canonical water dimer, formamide, stacked benzene, and benzene water dimers, are presented. All results show reasonable agreement with the corresponding CSOV calculated reference contributions, around 0.1 and 0.15kcal/mol error for

  10. A comparison of least squares linear regression and measurement error modeling of warm/cold multipole correlation in SSC prototype dipole magnets

    International Nuclear Information System (INIS)

    Pollock, D.; Kim, K.; Gunst, R.; Schucany, W.

    1993-05-01

    Linear estimation of cold magnetic field quality based on warm multipole measurements is being considered as a quality control method for SSC production magnet acceptance. To investigate prediction uncertainties associated with such an approach, axial-scan (Z-scan) magnetic measurements from SSC Prototype Collider Dipole Magnets (CDM's) have been studied. This paper presents a preliminary evaluation of the explanatory ability of warm measurement multipole variation on the prediction of cold magnet multipoles. Two linear estimation methods are presented: least-squares regression, which uses the assumption of fixed independent variable (xi) observations, and the measurement error model, which includes measurement error in the xi's. The influence of warm multipole measurement errors on predicted cold magnet multipole averages is considered. MSD QA is studying warm/cold correlation to answer several magnet quality control questions. How well do warm measurements predict cold (2kA) multipoles? Does sampling error significantly influence estimates of the linear coefficients (slope, intercept and residual standard error)? Is estimation error for the predicted cold magnet average small compared to typical variation along the Z-Axis? What fraction of the multipole RMS tolerance is accounted for by individual magnet prediction uncertainty?

  11. Atomic spectroscopy with twisted photons: Separation of M 1 -E 2 mixed multipoles

    Science.gov (United States)

    Afanasev, Andrei; Carlson, Carl E.; Solyanik, Maria

    2018-02-01

    We analyze atomic photoexcitation into the discrete states by twisted photons, or photons carrying extra orbital angular momentum along their direction of propagation. From the angular momentum and parity considerations, we are able to relate twisted-photon photoexcitation amplitudes to their plane-wave analogs, independently of the details of the atomic wave functions. We analyze the photoabsorption cross sections of mixed-multipolarity E 2 -M 1 transitions in ionized atoms and found fundamental differences coming from the photon topology. Our theoretical analysis demonstrates that it is possible to extract the relative transition rates of different multipolar contributions by measuring the photoexcitation rate as a function of the atom's position (or impact parameter) with respect to the optical vortex center. The proposed technique for separation of multipoles can be implemented if the target's atom position is resolved with subwavelength accuracy; for example, with Paul traps. Numerical examples are presented for Boron-like highly charged ions.

  12. Multilevel fast multipole method based on a potential formulation for 3D electromagnetic scattering problems.

    Science.gov (United States)

    Fall, Mandiaye; Boutami, Salim; Glière, Alain; Stout, Brian; Hazart, Jerome

    2013-06-01

    A combination of the multilevel fast multipole method (MLFMM) and boundary element method (BEM) can solve large scale photonics problems of arbitrary geometry. Here, MLFMM-BEM algorithm based on a scalar and vector potential formulation, instead of the more conventional electric and magnetic field formulations, is described. The method can deal with multiple lossy or lossless dielectric objects of arbitrary geometry, be they nested, in contact, or dispersed. Several examples are used to demonstrate that this method is able to efficiently handle 3D photonic scatterers involving large numbers of unknowns. Absorption, scattering, and extinction efficiencies of gold nanoparticle spheres, calculated by the MLFMM, are compared with Mie's theory. MLFMM calculations of the bistatic radar cross section (RCS) of a gold sphere near the plasmon resonance and of a silica coated gold sphere are also compared with Mie theory predictions. Finally, the bistatic RCS of a nanoparticle gold-silver heterodimer calculated with MLFMM is compared with unmodified BEM calculations.

  13. Adaptation and performance of the Cartesian coordinates fast multipole method for nanomagnetic simulations

    International Nuclear Information System (INIS)

    Zhang Wen; Haas, Stephan

    2009-01-01

    An implementation of the fast multiple method (FMM) is performed for magnetic systems with long-ranged dipolar interactions. Expansion in spherical harmonics of the original FMM is replaced by expansion of polynomials in Cartesian coordinates, which is considerably simpler. Under open boundary conditions, an expression for multipole moments of point dipoles in a cell is derived. These make the program appropriate for nanomagnetic simulations, including magnetic nanoparticles and ferrofluids. The performance is optimized in terms of cell size and parameter set (expansion order and opening angle) and the trade off between computing time and accuracy is quantitatively studied. A rule of thumb is proposed to decide the appropriate average number of dipoles in the smallest cells, and an optimal choice of parameter set is suggested. Finally, the superiority of Cartesian coordinate FMM is demonstrated by comparison to spherical harmonics FMM and FFT.

  14. Can cosmic shear shed light on low cosmic microwave background multipoles?

    Science.gov (United States)

    Kesden, Michael; Kamionkowski, Marc; Cooray, Asantha

    2003-11-28

    The lowest multipole moments of the cosmic microwave background (CMB) are smaller than expected for a scale-invariant power spectrum. One possible explanation is a cutoff in the primordial power spectrum below a comoving scale of k(c) approximately equal to 5.0 x 10(-4) Mpc(-1). Such a cutoff would increase significantly the cross correlation between the large-angle CMB and cosmic-shear patterns. The cross correlation may be detectable at >2sigma which, combined with the low CMB moments, may tilt the balance between a 2sigma result and a firm detection of a large-scale power-spectrum cutoff. The cutoff also increases the large-angle cross correlation between the CMB and the low-redshift tracers of the mass distribution.

  15. Interpreting angular momentum transfer between electromagnetic multipoles using vector spherical harmonics.

    Science.gov (United States)

    Grinter, Roger; Jones, Garth A

    2018-02-01

    The transfer of angular momentum between a quadrupole emitter and a dipole acceptor is investigated theoretically. Vector spherical harmonics are used to describe the angular part of the field of the mediating photon. Analytical results are presented for predicting angular momentum transfer between the emitter and absorber within a quantum electrodynamical framework. We interpret the allowability of such a process, which appears to violate conservation of angular momentum, in terms of the breakdown of the isotropy of space at the point of photon absorption (detection). That is, collapse of the wavefunction results in loss of all angular momentum information. This is consistent with Noether's Theorem and demystifies some common misconceptions about the nature of the photon. The results have implications for interpreting the detection of photons from multipole sources and offers insight into limits on information that can be extracted from quantum measurements in photonic systems.

  16. Field analysis and enhancement of multi-pole magnetic components fabricated on printed circuit board

    International Nuclear Information System (INIS)

    Chiu, K.-C.; Chen, C.-S.

    2007-01-01

    A multi-pole magnetic component magnetized with a fine magnetic pole pitch of less than 1 mm is very difficult to achieve by using traditional methods. Moreover, it requires a precise mechanical process and a complicated magnetization system. Different fine magnetic pole pitches of 300, 350 and 400 μm have been accomplished on 9-pole magnetic components through the printed circuit board (PCB) manufacturing technology. Additionally, another fine magnetic pole pitch of 500 μm was also fabricated on a dual-layered (DL) wire circuit structure to investigate the field enhancement. After measurements, a gain factor of 1.37 was obtained in the field strength. The field variations among different magnetic pole pitches were analyzed in this paper

  17. Multipole electrodynamic ion trap geometries for microparticle confinement under standard ambient temperature and pressure conditions

    Energy Technology Data Exchange (ETDEWEB)

    Mihalcea, Bogdan M., E-mail: bogdan.mihalcea@inflpr.ro; Vişan, Gina T.; Ganciu, Mihai [National Institute for Laser, Plasma and Radiation Physics (INFLPR), Atomiştilor Str. Nr. 409, 077125 Măgurele, Ilfov (Romania); Giurgiu, Liviu C. [University of Bucharest, Faculty of Physics, Atomistilor Str. Nr. 405, 077125 Măgurele (Romania); Stan, Cristina [Department of Physics, Politehnica University, 313 Splaiul Independenţei, RO-060042 Bucharest (Romania); Filinov, Vladimir; Lapitsky, Dmitry, E-mail: dmitrucho@yandex.ru; Deputatova, Lidiya; Syrovatka, Roman [Joint Institute for High Temperatures, Russian Academy of Sciences, Izhorskaya Str. 13, Bd. 2, 125412 Moscow (Russian Federation)

    2016-03-21

    Trapping of microparticles and aerosols is of great interest for physics and chemistry. We report microparticle trapping in case of multipole linear Paul trap geometries, operating under standard ambient temperature and pressure conditions. An 8- and 12-electrode linear trap geometries have been designed and tested with an aim to achieve trapping for larger number of particles and to study microparticle dynamical stability in electrodynamic fields. We report emergence of planar and volume ordered structures of microparticles, depending on the a.c. trapping frequency and particle specific charge ratio. The electric potential within the trap is mapped using the electrolytic tank method. Particle dynamics is simulated using a stochastic Langevin equation. We emphasize extended regions of stable trapping with respect to quadrupole traps, as well as good agreement between experiment and numerical simulations.

  18. Multipole electrodynamic ion trap geometries for microparticle confinement under standard ambient temperature and pressure conditions

    International Nuclear Information System (INIS)

    Mihalcea, Bogdan M.; Vişan, Gina T.; Ganciu, Mihai; Giurgiu, Liviu C.; Stan, Cristina; Filinov, Vladimir; Lapitsky, Dmitry; Deputatova, Lidiya; Syrovatka, Roman

    2016-01-01

    Trapping of microparticles and aerosols is of great interest for physics and chemistry. We report microparticle trapping in case of multipole linear Paul trap geometries, operating under standard ambient temperature and pressure conditions. An 8- and 12-electrode linear trap geometries have been designed and tested with an aim to achieve trapping for larger number of particles and to study microparticle dynamical stability in electrodynamic fields. We report emergence of planar and volume ordered structures of microparticles, depending on the a.c. trapping frequency and particle specific charge ratio. The electric potential within the trap is mapped using the electrolytic tank method. Particle dynamics is simulated using a stochastic Langevin equation. We emphasize extended regions of stable trapping with respect to quadrupole traps, as well as good agreement between experiment and numerical simulations.

  19. A compensated multi-pole linear ion trap mercury frequency standard for ultra-stable timekeeping.

    Science.gov (United States)

    Burt, Eric A; Diener, William A; Tjoelker, Robert L

    2008-12-01

    The multi-pole linear ion trap frequency standard (LITS) being developed at the Jet Propulsion Laboratory (JPL) has demonstrated excellent short- and long-term stability. The technology has now demonstrated long-term field operation providing a new capability for timekeeping standards. Recently implemented enhancements have resulted in a record line Q of 5 x 10(12) for a room temperature microwave atomic transition and a short-term fractional frequency stability of 5 x 10(-14)/tau(1/2). A scheme for compensating the second order Doppler shift has led to a reduction of the combined sensitivity to the primary LITS systematic effects below 5 x 10(-17) fractional frequency. Initial comparisons to JPL's cesium fountain clock show a systematic floor of less than 2 x 10(-16). The compensated multi-pole LITS at JPL was operated continuously and unattended for a 9-mo period from October 2006 to July 2007. During that time it was used as the frequency reference for the JPL geodetic receiver known as JPLT, enabling comparisons to any clock used as a reference for an International GNSS Service (IGS) site. Comparisons with the laser-cooled primary frequency standards that reported to the Bureau International des Poids et Mesures (BIPM) over this period show a frequency deviation less than 2.7 x 10(-17)/day. In the capacity of a stand-alone ultra-stable flywheel, such a standard could be invaluable for long-term timekeeping applications in metrology labs while its methodology and robustness make it ideal for space applications as well.

  20. Giant resonance spectroscopy of 40Ca with the (e,e'x) reaction (II): Multipole decomposition of 4π-integrated spectra and angular correlations

    International Nuclear Information System (INIS)

    Diesener, H.; Helm, U.; Huck, V.; Neumann-Cosel, P. von; Rangacharyulu, C.; Richter, A.; Schrieder, G.; Stascheck, A.; Strauch, S.; Ryckebusch, J.; Carter, J.

    2001-01-01

    The present article is the second out of three on a study of the 40 Ca(e,e'x) reaction discussing the multipole decomposition of the measured cross sections and the analysis of angular correlations. The decomposition of the strongly overlapping E0, E1 and E2 giant resonance strengths using the (e,e'x; x=p,α) reaction in 40 Ca is discussed for excitation energies between 10 and about 21 MeV. Two extraction methods are presented based on the variation of the form factors for the different multipoles. The resulting B(E1) strength distribution is in good agreement with (γ,x) photoabsorption data. The summed B(E2) and B(E0) strength is highly fragmented and spread out over the energy region investigated. Microscopic continuum RPA calculations including the coupling of the basic particle-hole states to the low-lying surface vibrations are capable of reproducing the strength distributions quite accurately. Exhaustion of the energy-weighted sum rules (EWSR) for the various decay channels is presented. A complete decomposition of E0, E1 and E2 contributions in 40 Ca is possible for (e,e'α) angular correlations populating the 36 Ar ground state. Contrary to expectations, the form factors of isoscalar E0 and E2 strengths in the 40 Ca(e,e'α 0 ) reaction exhibit increasing differences towards smaller momentum transfers. Angular correlations for proton decay into low-lying states of 39 K are compared to a self-consistent continuum RPA calculation which allows a systematic description of the strong variations observed as a function of 40 Ca excitation energy and momentum transfer. The success implies that direct knock-out models of the 40 Ca(e,e'p) reaction are too simple. Furthermore, the shapes of the angular correlations seem to be determined largely by the final-state interaction, in particular by charge exchange reactions in the nuclear medium