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Sample records for density matrix elements

  1. Differential cross sections and spin density matrix elements for the reaction gamma p -> p omega

    SciTech Connect

    M. Williams, D. Applegate, M. Bellis, C.A. Meyer

    2009-12-01

    High-statistics differential cross sections and spin density matrix elements for the reaction gamma p -> p omega have been measured using the CLAS at Jefferson Lab for center-of-mass (CM) energies from threshold up to 2.84 GeV. Results are reported in 112 10-MeV wide CM energy bins, each subdivided into cos(theta_CM) bins of width 0.1. These are the most precise and extensive omega photoproduction measurements to date. A number of prominent structures are clearly present in the data. Many of these have not previously been observed due to limited statistics in earlier measurements.

  2. Differential cross sections and spin density matrix elements for the reaction γp→pω

    NASA Astrophysics Data System (ADS)

    Williams, M.; Applegate, D.; Bellis, M.; Meyer, C. A.; Adhikari, K. P.; Anghinolfi, M.; Baghdasaryan, H.; Ball, J.; Battaglieri, M.; Bedlinskiy, I.; Berman, B. L.; Biselli, A. S.; Bookwalter, C.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Careccia, S. L.; Carman, D. S.; Cole, P. L.; Collins, P.; Crede, V.; D'Angelo, A.; Daniel, A.; Vita, R. De; Sanctis, E. De; Deur, A.; Dey, B.; Dhamija, S.; Dickson, R.; Djalali, C.; Dodge, G. E.; Doughty, D.; Dugger, M.; Dupre, R.; Alaoui, A. El; Elouadrhiri, L.; Eugenio, P.; Fedotov, G.; Fegan, S.; Fradi, A.; Gabrielyan, M. Y.; Garçon, M.; Gevorgyan, N.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Gohn, W.; Golovatch, E.; Gothe, R. W.; Griffioen, K. A.; Guidal, M.; Guo, L.; Hafidi, K.; Hakobyan, H.; Hanretty, C.; Hassall, N.; Hicks, K.; Holtrop, M.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Isupov, E. L.; Jawalkar, S. S.; Jo, H. S.; Johnstone, J. R.; Joo, K.; Keller, D.; Khandaker, M.; Khetarpal, P.; Kim, W.; Klein, A.; Klein, F. J.; Krahn, Z.; Kubarovsky, V.; Kuleshov, S. V.; Kuznetsov, V.; Livingston, K.; Lu, H. Y.; Mayer, M.; McAndrew, J.; McCracken, M. E.; McKinnon, B.; Mikhailov, K.; Mirazita, M.; Mokeev, V.; Moreno, B.; Moriya, K.; Morrison, B.; Moutarde, H.; Munevar, E.; Nadel-Turonski, P.; Nepali, C. S.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Niroula, M. R.; Niyazov, R. A.; Osipenko, M.; Ostrovidov, A. I.; Paris, M.; Park, K.; Park, S.; Pasyuk, E.; Pereira, S. Anefalos; Perrin, Y.; Pisano, S.; Pogorelko, O.; Pozdniakov, S.; Price, J. W.; Procureur, S.; Protopopescu, D.; Raue, B. A.; Ricco, G.; Ripani, M.; Ritchie, B. G.; Rosner, G.; Rossi, P.; Sabatié, F.; Saini, M. S.; Salamanca, J.; Salgado, C.; Schott, D.; Schumacher, R. A.; Seraydaryan, H.; Sharabian, Y. G.; Smith, E. S.; Sober, D. I.; Sokhan, D.; Stepanyan, S. S.; Stoler, P.; Strakovsky, I. I.; Strauch, S.; Taiuti, M.; Tedeschi, D. J.; Tkachenko, S.; Ungaro, M.; Vineyard, M. F.; Voutier, E.; Watts, D. P.; Weinstein, L. B.; Weygand, D. P.; Wood, M. H.; Zhang, J.; Zhao, B.

    2009-12-01

    High-statistics differential cross sections and spin-density matrix elements for the reaction γp→pω have been measured using the CEBAF large acceptance spectrometer (CLAS) at Jefferson Lab for center-of-mass (c.m.) energies from threshold up to 2.84 GeV. Results are reported in 11210-MeV wide c.m. energy bins, each subdivided into cosθc.m.ω bins of width 0.1. These are the most precise and extensive ω photoproduction measurements to date. A number of prominent structures are clearly present in the data. Many of these have not previously been observed due to limited statistics in earlier measurements.

  3. Spin Density Matrix Elements in Exclusive Production of Omega Mesons at HERMES

    NASA Astrophysics Data System (ADS)

    Marukyan, Hrachya

    2016-02-01

    Exclusive electroproduction of ω mesons on unpolarized hydrogen and deuterium targets is studied at HERMES in the kinematic region of Q2 > 1.0GeV2, 3.0GeV < W < 6.3GeV, and ‑ t‧ < 0.2GeV2. The data were accumulated during the 1996-2007 running period using the 27.6GeV longitudinally polarized electron or positron beams at HERA. The determination of the virtual-photon longitudinal-to-transverse cross-section ratio shows that a considerable part of the cross section arises from transversely polarized photons. Spin density matrix elements are derived and presented in projections of Q2 or ‑ t‧. Violation of s-channel helicity conservation is observed for some of these elements. A sizable contribution from unnatural-parity-exchange amplitudes is found and the phase shift between those amplitudes that describe transverse ω production by longitudinal and transverse virtual photons is determined for the first time. Good agreement is found between the HERMES proton data and results of a pQCD-inspired phenomenological model that includes pion-pole contributions.

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

    NASA Astrophysics Data System (ADS)

    Oberhofer, Harald; Blumberger, Jochen

    2010-12-01

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

  5. Differential cross sections and spin density matrix elements for the reaction {gamma}p{yields}p{omega}

    SciTech Connect

    Williams, M.; Applegate, D.; Bellis, M.; Meyer, C. A.; Dey, B.; Dickson, R.; Krahn, Z.; McCracken, M. E.; Moriya, K.; Schumacher, R. A.; Adhikari, K. P.; Careccia, S. L.; Dodge, G. E.; Klein, A.; Mayer, M.; Nepali, C. S.; Niroula, M. R.; Seraydaryan, H.; Tkachenko, S.; Weinstein, L. B.

    2009-12-15

    High-statistics differential cross sections and spin-density matrix elements for the reaction {gamma}p{yields}p{omega} have been measured using the CEBAF large acceptance spectrometer (CLAS) at Jefferson Lab for center-of-mass (c.m.) energies from threshold up to 2.84 GeV. Results are reported in 112 10-MeV wide c.m. energy bins, each subdivided into cos{theta}{sub c.m.}{sup {omega}} bins of width 0.1. These are the most precise and extensive {omega} photoproduction measurements to date. A number of prominent structures are clearly present in the data. Many of these have not previously been observed due to limited statistics in earlier measurements.

  6. First measurements of the {rho}{sup 3} spin density matrix elements in {gamma}p --> p {omega} using CLAS at JLAB

    SciTech Connect

    Vernarsky, Brian J.

    2014-01-01

    In an effort towards a ''complete'' experiment for the ω meson, we present studies from an experiment with an unpolarized target and a circularly polarized photon beam (g1c), carried out using the CEBAF Large Acceptance Spectrometer (CLAS) at Jefferson Lab. The experiment was analyzed using an extended maximum likelihood fit with partial wave amplitudes. New likelihood functions were calculated to account for the polarization of the photon beam. Both circular and linear polarizations are explored. The results of these fits are then used to project out the spin density matrix for the {omega}. First measurements of the {rho}{sup 3} spin density matrix elements will be presented using this method.

  7. Tests on the extracted current density of negative hydrogen ions from a single element of the matrix source

    SciTech Connect

    Lishev, St.; Yordanov, D. Shivarova, A.

    2015-04-08

    Concepts for the extraction of volume-produced negative hydrogen ions from a rf matrix source (a matrix of small-radius discharges with a planar-coil inductive driving) are presented and discussed based on experimental results for the current densities of the extracted ions and the co-extracted electrons. The experiment has been carried out in a single discharge of the source: a rf discharge with a radius of 2.25 cm inductively driven by a 3.5-turn planar coil. The length of the discharge tube, the area of the reference electrode inserted in the discharge volume, the discharge modes, the magnetic filter and its position along the discharge length, the position of the permanent magnets for the separation of the co-extracted electrons from the extracted ions in the extraction device and the bias applied to its first electrode are considered as factors influencing the extracted currents of negative ions.

  8. Canonical density matrix perturbation theory.

    PubMed

    Niklasson, Anders M N; Cawkwell, M J; Rubensson, Emanuel H; Rudberg, Elias

    2015-12-01

    Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free-energy ensembles in tight-binding, Hartree-Fock, or Kohn-Sham density-functional theory. The canonical density matrix perturbation theory can be used to calculate temperature-dependent response properties from the coupled perturbed self-consistent field equations as in density-functional perturbation theory. The method is well suited to take advantage of sparse matrix algebra to achieve linear scaling complexity in the computational cost as a function of system size for sufficiently large nonmetallic materials and metals at high temperatures. PMID:26764847

  9. Canonical density matrix perturbation theory.

    PubMed

    Niklasson, Anders M N; Cawkwell, M J; Rubensson, Emanuel H; Rudberg, Elias

    2015-12-01

    Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free-energy ensembles in tight-binding, Hartree-Fock, or Kohn-Sham density-functional theory. The canonical density matrix perturbation theory can be used to calculate temperature-dependent response properties from the coupled perturbed self-consistent field equations as in density-functional perturbation theory. The method is well suited to take advantage of sparse matrix algebra to achieve linear scaling complexity in the computational cost as a function of system size for sufficiently large nonmetallic materials and metals at high temperatures.

  10. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions.

    PubMed

    Chen, Zhenhua; Chen, Xun; Wu, Wei

    2013-04-28

    In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism.

  11. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

    NASA Astrophysics Data System (ADS)

    Chen, Zhenhua; Chen, Xun; Wu, Wei

    2013-04-01

    In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism.

  12. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions.

    PubMed

    Chen, Zhenhua; Chen, Xun; Wu, Wei

    2013-04-28

    In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism. PMID:23635123

  13. Matrix Elements for Hylleraas CI

    NASA Astrophysics Data System (ADS)

    Harris, Frank E.

    The limitation to at most a single interelectron distance in individual configurations of a Hylleraas-type multiconfiguration wave function restricts significantly the types of integrals occurring in matrix elements for energy calculations, but even then if the formulation is not handled efficiently the angular parts of these integrals escalate to create expressions of great complexity. This presentation reviews ways in which the angular-momentum calculus can be employed to systematize and simplify the matrix element formulas, particularly those for the kinetic-energy matrix elements.

  14. Relativistic Dipole Matrix Element Zeros

    NASA Astrophysics Data System (ADS)

    Lajohn, L. A.; Pratt, R. H.

    2002-05-01

    There is a special class of relativistic high energy dipole matrix element zeros (RZ), whose positions with respect to photon energy ω , only depend on the bound state l quantum number according to ω^0=mc^2/(l_b+1) (independent of primary quantum number n, nuclear charge Z, central potential V and dipole retardation). These RZ only occur in (n,l_b,j_b)arrow (ɛ , l_b+1,j_b) transitions such as ns_1/2arrow ɛ p_1/2; np_3/2arrow ɛ d_3/2: nd_5/2arrow ɛ f_5/2 etc. The nonrelativistic limit of these matrix elements can be established explicitly in the Coulomb case. Within the general matrix element formalism (such as that in [1]); when |κ | is substituted for γ in analytic expressions for matrix elements, the zeros remain, but ω^0 now becomes dependent on n and Z. When the reduction to nonrelativistic form is completed by application of the low energy approximation ω mc^2 mc^2, the zeros disappear. This nonzero behavior was noted in nonrelativistic dipole Coulomb matrix elements by Fano and Cooper [2] and later proven by Oh and Pratt[3]. (J. H. Scofield, Phys. Rev. A 40), 3054 (1989 (U. Fano and J. W. Cooper, Rev. Mod. Phys. 40), 441 (1968). (D. Oh and R. H. Pratt, Phys. Rev. A 34), 2486 (1986); 37, 1524 (1988); 45, 1583 (1992).

  15. Differential cross sections, charge production asymmetry, and spin-density matrix elements for D ∗±(2010) produced in 500 GeV/ cπ--nucleon interactions

    NASA Astrophysics Data System (ADS)

    Aitala, E. M.; Amato, S.; Anjos, J. C.; Appel, J. A.; Ashery, D.; Banerjee, S.; Bediaga, I.; Blaylock, G.; Bracker, S. B.; Burchat, P. R.; Burnstein, R. A.; Carter, T.; Carvalho, H. S.; Copty, N. K.; Cremaldi, L. M.; Darling, C.; Denisenko, K.; Devmal, S.; Fernandez, A.; Fox, G. F.; Gagnon, P.; Gobel, C.; Gounder, K.; Halling, A. M.; Herrera, G.; Hurvits, G.; James, C.; Kasper, P. A.; Kwan, S.; Langs, D. C.; Leslie, J.; Lundberg, B.; Magnin, J.; Massafferri, A.; MayTal-Beck, S.; Meadows, B.; de Mello Neto, J. R. T.; Mihalcea, D.; Milburn, R. H.; de Miranda, J. M.; Napier, A.; Nguyen, A.; d'Oliveira, A. B.; O'Shaughnessy, K.; Peng, K. C.; Perera, L. P.; Purohit, M. V.; Quinn, B.; Radeztsky, S.; Rafatian, A.; Reay, N. W.; Reidy, J. J.; dos Reis, A. C.; Rubin, H. A.; Sanders, D. A.; Santha, A. K. S.; Santoro, A. F. S.; Schwartz, A. J.; Sheaff, M.; Sidwell, R. A.; Slaughter, A. J.; Sokoloff, M. D.; Solano Salinas, C. J.; Stanton, N. R.; Stefanski, R. J.; Stenson, K.; Summers, D. J.; Takach, S.; Thorne, K.; Tripathi, A. K.; Watanabe, S.; Weiss-Babai, R.; Wiener, J.; Witchey, N.; Wolin, E.; Yang, S. M.; Yi, D.; Yoshida, S.; Zaliznyak, R.; Zhang, C.; Fermilab E791 Collaboration

    2002-07-01

    We report differential cross sections for the production of D ∗±(2010) produced in 500 GeV/ cπ--nucleon interactions from experiment E791 at Fermilab, as functions of Feynman- x ( xF) and transverse momentum squared ( pT2). We also report the D ∗± charge asymmetry and spin-density matrix elements as functions of these variables. Investigation of the spin-density matrix elements shows no evidence of polarization. The average values of the spin alignment are < η>=0.01±0.02 and -0.01±0.02 for leading and non-leading particles, respectively.

  16. Data analysis techniques, differential cross sections, and spin density matrix elements for the reaction γp → Φp

    DOE PAGES

    Dey, B.; Meyer, C. A.; Bellis, M.; Williams, M.; Adhikari, K. P.; Adikaram, D.; Aghasyan, M.; Amaryan, M. J.; Anderson, M. D.; Anefalos Pereira, S.; et al

    2014-05-27

    High-statistics measurements of differential cross sections and spin density matrix elements for the reaction γ p → Φp have been made using the CLAS detector at Jefferson Lab. We cover center-of-mass energies (√s) from 1.97 to 2.84 GeV, with an extensive coverage in the Φ production angle. The high statistics of the data sample made it necessary to carefully account for the interplay between the Φ natural lineshape and effects of the detector resolution, that are found to be comparable in magnitude. We study both the charged- (Φ → K⁺K⁻) and neutral- (Φ → K0SK0L)more » $$K\\bar{K}$$ decay modes of the Φ. Further, for the charged mode, we differentiate between the cases where the final K⁻ track is directly detected or its momentum reconstructed as the total missing momentum in the event. The two charged-mode topologies and the neutral-mode have different resolutions and are calibrated against each other. Extensive usage is made of kinematic fitting to improve the reconstructed Φ mass resolution. Our final results are reported in 10- and mostly 30-MeV-wide √s bins for the charged- and the neutral-mode, respectively. Possible effects from K⁺Λ* channels with p$$K\\bar{K}$$ final-states are discussed. These present results constitute the most precise and extensive Φ photoproduction measurements to date and in conjunction with the ω photoproduction results recently published by CLAS, will greatly improve our understanding of low energy vector meson photoproduction.« less

  17. Weak matrix elements for CP violation.

    SciTech Connect

    Lee, W.; Gupta, R.; Christ, N.; Fleming, G. T.; Kilcup, G.; Liu, G.; Mawhinney, R.; Sharpe, S.; Wu, L.; Bhattacharya, T.

    2001-01-01

    We present preliminary results of matrix elements of four fermion operators relevant to the determination of e and E ' / E using staggered fermions. To calculate the matrix elements relevant to CP violation in Kaon decays it is important to use a lattice formulation which preserves (some) chiral symmetry.

  18. Adiabatic approximation for the density matrix

    NASA Astrophysics Data System (ADS)

    Band, Yehuda B.

    1992-05-01

    An adiabatic approximation for the Liouville density-matrix equation which includes decay terms is developed. The adiabatic approximation employs the eigenvectors of the non-normal Liouville operator. The approximation is valid when there exists a complete set of eigenvectors of the non-normal Liouville operator (i.e., the eigenvectors span the density-matrix space), the time rate of change of the Liouville operator is small, and an auxiliary matrix is nonsingular. Numerical examples are presented involving efficient population transfer in a molecule by stimulated Raman scattering, with the intermediate level of the molecule decaying on a time scale that is fast compared with the pulse durations of the pump and Stokes fields. The adiabatic density-matrix approximation can be simply used to determine the density matrix for atomic or molecular systems interacting with cw electromagnetic fields when spontaneous emission or other decay mechanisms prevail.

  19. Measuring strangeness matrix elements of the nucleon

    SciTech Connect

    Henley, E.M.; Pollock, S.J. ); Krein, G. Instituto de Fisica Teorica , Sao Paulo, SP ); Williams, A.G. Florida State Univ., Tallahassee, FL )

    1991-01-01

    Experiments are proposed to measure various strangeness matrix elements of the nucleon. Examples are electro- and neutrino- production of phi mesons and the difference between neutrino and antineutrino scattering from isospin zero targets, e.g., deuterons.

  20. Measuring strangeness matrix elements of the nucleon

    SciTech Connect

    Henley, E.M.; Pollock, S.J.; Krein, G. |; Williams, A.G. |

    1991-12-31

    Experiments are proposed to measure various strangeness matrix elements of the nucleon. Examples are electro- and neutrino- production of phi mesons and the difference between neutrino and antineutrino scattering from isospin zero targets, e.g., deuterons.

  1. Interaction picture density matrix quantum Monte Carlo

    SciTech Connect

    Malone, Fionn D. Lee, D. K. K.; Foulkes, W. M. C.; Blunt, N. S.; Shepherd, James J.; Spencer, J. S.

    2015-07-28

    The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N-body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures. We demonstrate that moving to the interaction picture provides substantial benefits when applying DMQMC to interacting fermions. In this first study, we focus on a system of much recent interest: the uniform electron gas in the warm dense regime. The basis set incompleteness error at finite temperature is investigated and extrapolated via a simple Monte Carlo sampling procedure. Finally, we provide benchmark calculations for a four-electron system, comparing our results to previous work where possible.

  2. Interaction picture density matrix quantum Monte Carlo.

    PubMed

    Malone, Fionn D; Blunt, N S; Shepherd, James J; Lee, D K K; Spencer, J S; Foulkes, W M C

    2015-07-28

    The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N-body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures. We demonstrate that moving to the interaction picture provides substantial benefits when applying DMQMC to interacting fermions. In this first study, we focus on a system of much recent interest: the uniform electron gas in the warm dense regime. The basis set incompleteness error at finite temperature is investigated and extrapolated via a simple Monte Carlo sampling procedure. Finally, we provide benchmark calculations for a four-electron system, comparing our results to previous work where possible.

  3. Rolling Element Bearing Stiffness Matrix Determination (Presentation)

    SciTech Connect

    Guo, Y.; Parker, R.

    2014-01-01

    Current theoretical bearing models differ in their stiffness estimates because of different model assumptions. In this study, a finite element/contact mechanics model is developed for rolling element bearings with the focus of obtaining accurate bearing stiffness for a wide range of bearing types and parameters. A combined surface integral and finite element method is used to solve for the contact mechanics between the rolling elements and races. This model captures the time-dependent characteristics of the bearing contact due to the orbital motion of the rolling elements. A numerical method is developed to determine the full bearing stiffness matrix corresponding to two radial, one axial, and two angular coordinates; the rotation about the shaft axis is free by design. This proposed stiffness determination method is validated against experiments in the literature and compared to existing analytical models and widely used advanced computational methods. The fully-populated stiffness matrix demonstrates the coupling between bearing radial, axial, and tilting bearing deflections.

  4. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. II. An efficient algorithm for matrix elements and analytical energy gradients in VBSCF method.

    PubMed

    Chen, Zhenhua; Chen, Xun; Wu, Wei

    2013-04-28

    In this paper, by applying the reduced density matrix (RDM) approach for nonorthogonal orbitals developed in the first paper of this series, efficient algorithms for matrix elements between VB structures and energy gradients in valence bond self-consistent field (VBSCF) method were presented. Both algorithms scale only as nm(4) for integral transformation and d(2)n(β)(2) for VB matrix elements and 3-RDM evaluation, while the computational costs of other procedures are negligible, where n, m, d, and n(β )are the numbers of variable occupied active orbitals, basis functions, determinants, and active β electrons, respectively. Using tensor properties of the energy gradients with respect to the orbital coefficients presented in the first paper of this series, a partial orthogonal auxiliary orbital set was introduced to reduce the computational cost of VBSCF calculation in which orbitals are flexibly defined. Test calculations on the Diels-Alder reaction of butadiene and ethylene have shown that the novel algorithm is very efficient for VBSCF calculations. PMID:23635124

  5. Interaction matrix element fluctuations in quantum dots

    SciTech Connect

    Kaplan, L.; Alhassid, Y.

    2008-04-04

    In the Coulomb blockade regime of a ballistic quantum dot, the distribution of conductance peak spacings is well known to be incorrectly predicted by a single-particle picture; instead, matrix element fluctuations of the residual electronic interaction need to be taken into account. In the normalized random-wave model, valid in the semiclassical limit where the number of electrons in the dot becomes large, we obtain analytic expressions for the fluctuations of two-body and one-body matrix elements. However, these fluctuations may be too small to explain low-temperature experimental data. We have examined matrix element fluctuations in realistic chaotic geometries, and shown that at energies of experimental interest these fluctuations generically exceed by a factor of about 3-4 the predictions of the random wave model. Even larger fluctuations occur in geometries with a mixed chaotic-regular phase space. These results may allow for much better agreement between the Hartree-Fock picture and experiment. Among other findings, we show that the distribution of interaction matrix elements is strongly non-Gaussian in the parameter range of experimental interest, even in the random wave model. We also find that the enhanced fluctuations in realistic geometries cannot be computed using a leading-order semiclassical approach, but may be understood in terms of short-time dynamics.

  6. Interaction picture density matrix quantum Monte Carlo.

    PubMed

    Malone, Fionn D; Blunt, N S; Shepherd, James J; Lee, D K K; Spencer, J S; Foulkes, W M C

    2015-07-28

    The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N-body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures. We demonstrate that moving to the interaction picture provides substantial benefits when applying DMQMC to interacting fermions. In this first study, we focus on a system of much recent interest: the uniform electron gas in the warm dense regime. The basis set incompleteness error at finite temperature is investigated and extrapolated via a simple Monte Carlo sampling procedure. Finally, we provide benchmark calculations for a four-electron system, comparing our results to previous work where possible. PMID:26233116

  7. Proton decay matrix elements from lattice QCD

    SciTech Connect

    Aoki, Yasumichi; Shintani, Eigo; Collaboration: RBC Collaboration; UKQCD Collaboration

    2012-07-27

    We report on the calculation of the matrix elements of nucleon to pseudoscalar decay through a three quark operator, a part of the low-energy, four-fermion, baryon-number-violating operator originating from grand unified theories. The direct calculation of the form factors using domain-wall fermions on the lattice, incorporating the u, d and s sea-quarks effects yields the results with all the relevant systematic uncertainties controlled for the first time.

  8. Transition matrices and orbitals from reduced density matrix theory

    NASA Astrophysics Data System (ADS)

    Etienne, Thibaud

    2015-06-01

    In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.

  9. Transition matrices and orbitals from reduced density matrix theory

    SciTech Connect

    Etienne, Thibaud

    2015-06-28

    In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.

  10. Correlated Density Matrix Theory of Boson Superfluids

    NASA Astrophysics Data System (ADS)

    Ristig, M. L.; Senger, G.; Serhan, M.; Clark, J. W.

    1995-11-01

    A variational approach to unified microscopic description of normal and superfluid phases of a strongly interacting Bose system is proposed. We begin the formulation of an optimal theory within this approach through the diagrammatic analysis and synthesis of key distribution functions that characterize the spatial structure and the degree of coherence present in the two phases. The approach centers on functional minimization of the free energy corresponding to a suitable trial form for the many-body density matrix W(R, R‧) ∝ Φ(R) Q(R, R‧) Φ(R‧), with the wave function Φ and incoherence factor Q chosen to incorporate the essential dynamical and statistical correlations. In earlier work addressing the normal phase, Φ was taken as a Jastrow product of two-body dynamical correlation factors and Q was taken as a permanent of short-range two-body statistical bonds. A stratagem applied to the noninteracting Bose gas by Ziff, Uhlenbeck, and Kac is invoked to extend this ansatz to encompass both superfluid and normal phases, while introducing a variational parameter B that signals the presence of off-diagonal long-range order. The formal development proceeds from a generating functional Λ, defined by the logarithm of the normalization integral ∫ dR Φ2(R) Q(R, R). Construction of the Ursell-Mayer diagrammatic expansion of the generator Λ is followed by renormalization of the statistical bond and of the parameter B. For B ≡ 0, previous results for the normal phase are reproduced, whereas For B > 0, corresponding to the superfluid regime, a new class of anomalous contributions appears. Renormalized expansions for the pair distribution function g(r) and the cyclic distribution function Gcc(r) are extracted from Λ by functional differentiation. Standard diagrammatic techniques are adapted to obtain the appropriate hypernetted-chain equations for the evaluation of these spatial distribution functions. Corresponding results are presented for the internal energy

  11. Effective potential in density matrix functional theory.

    PubMed

    Nagy, A; Amovilli, C

    2004-10-01

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

  12. Effective potential in density matrix functional theory.

    PubMed

    Nagy, A; Amovilli, C

    2004-10-01

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

  13. Polarizable Embedding Density Matrix Renormalization Group.

    PubMed

    Hedegård, Erik D; Reiher, Markus

    2016-09-13

    The polarizable embedding (PE) approach is a flexible embedding model where a preselected region out of a larger system is described quantum mechanically, while the interaction with the surrounding environment is modeled through an effective operator. This effective operator represents the environment by atom-centered multipoles and polarizabilities derived from quantum mechanical calculations on (fragments of) the environment. Thereby, the polarization of the environment is explicitly accounted for. Here, we present the coupling of the PE approach with the density matrix renormalization group (DMRG). This PE-DMRG method is particularly suitable for embedded subsystems that feature a dense manifold of frontier orbitals which requires large active spaces. Recovering such static electron-correlation effects in multiconfigurational electronic structure problems, while accounting for both electrostatics and polarization of a surrounding environment, allows us to describe strongly correlated electronic structures in complex molecular environments. We investigate various embedding potentials for the well-studied first excited state of water with active spaces that correspond to a full configuration-interaction treatment. Moreover, we study the environment effect on the first excited state of a retinylidene Schiff base within a channelrhodopsin protein. For this system, we also investigate the effect of dynamical correlation included through short-range density functional theory. PMID:27537835

  14. The origin of linear scaling Fock matrix calculation with density prescreening

    NASA Astrophysics Data System (ADS)

    Mitin, Alexander V.

    2015-12-01

    A theorem was proven, which reads that the number of nonzero two-electron integrals scales linearly with respect to the number of basis functions for large molecular systems. This permits to show that linear scaling property of the Fock matrix calculation with using density prescreening arises due to linear scaling properties of the number of nonzero two-electron integrals and the number of leading matrix elements of density matrix. This property is reinforced by employing the density prescreening technique. The use of the density difference prescreening further improves the linear scaling property of the Fock matrix calculation method. As a result, the linear scaling regime of the Fock matrix calculation can begin from the number of basis functions of 2000-3000 in dependence on the basis function type in molecular calculations. It was also shown that the conventional algorithm of Fock matrix calculation from stored nonzero two-electron integrals with density prescreening possesses linear scaling property.

  15. The origin of linear scaling Fock matrix calculation with density prescreening

    SciTech Connect

    Mitin, Alexander V.

    2015-12-31

    A theorem was proven, which reads that the number of nonzero two-electron integrals scales linearly with respect to the number of basis functions for large molecular systems. This permits to show that linear scaling property of the Fock matrix calculation with using density prescreening arises due to linear scaling properties of the number of nonzero two-electron integrals and the number of leading matrix elements of density matrix. This property is reinforced by employing the density prescreening technique. The use of the density difference prescreening further improves the linear scaling property of the Fock matrix calculation method. As a result, the linear scaling regime of the Fock matrix calculation can begin from the number of basis functions of 2000–3000 in dependence on the basis function type in molecular calculations. It was also shown that the conventional algorithm of Fock matrix calculation from stored nonzero two-electron integrals with density prescreening possesses linear scaling property.

  16. Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms

    NASA Astrophysics Data System (ADS)

    Chan, Garnet Kin-Lic; Keselman, Anna; Nakatani, Naoki; Li, Zhendong; White, Steven R.

    2016-07-01

    Current descriptions of the ab initio density matrix renormalization group (DMRG) algorithm use two superficially different languages: an older language of the renormalization group and renormalized operators, and a more recent language of matrix product states and matrix product operators. The same algorithm can appear dramatically different when written in the two different vocabularies. In this work, we carefully describe the translation between the two languages in several contexts. First, we describe how to efficiently implement the ab initio DMRG sweep using a matrix product operator based code, and the equivalence to the original renormalized operator implementation. Next we describe how to implement the general matrix product operator/matrix product state algebra within a pure renormalized operator-based DMRG code. Finally, we discuss two improvements of the ab initio DMRG sweep algorithm motivated by matrix product operator language: Hamiltonian compression, and a sum over operators representation that allows for perfect computational parallelism. The connections and correspondences described here serve to link the future developments with the past and are important in the efficient implementation of continuing advances in ab initio DMRG and related algorithms.

  17. Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms.

    PubMed

    Chan, Garnet Kin-Lic; Keselman, Anna; Nakatani, Naoki; Li, Zhendong; White, Steven R

    2016-07-01

    Current descriptions of the ab initio density matrix renormalization group (DMRG) algorithm use two superficially different languages: an older language of the renormalization group and renormalized operators, and a more recent language of matrix product states and matrix product operators. The same algorithm can appear dramatically different when written in the two different vocabularies. In this work, we carefully describe the translation between the two languages in several contexts. First, we describe how to efficiently implement the ab initio DMRG sweep using a matrix product operator based code, and the equivalence to the original renormalized operator implementation. Next we describe how to implement the general matrix product operator/matrix product state algebra within a pure renormalized operator-based DMRG code. Finally, we discuss two improvements of the ab initio DMRG sweep algorithm motivated by matrix product operator language: Hamiltonian compression, and a sum over operators representation that allows for perfect computational parallelism. The connections and correspondences described here serve to link the future developments with the past and are important in the efficient implementation of continuing advances in ab initio DMRG and related algorithms.

  18. Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms.

    PubMed

    Chan, Garnet Kin-Lic; Keselman, Anna; Nakatani, Naoki; Li, Zhendong; White, Steven R

    2016-07-01

    Current descriptions of the ab initio density matrix renormalization group (DMRG) algorithm use two superficially different languages: an older language of the renormalization group and renormalized operators, and a more recent language of matrix product states and matrix product operators. The same algorithm can appear dramatically different when written in the two different vocabularies. In this work, we carefully describe the translation between the two languages in several contexts. First, we describe how to efficiently implement the ab initio DMRG sweep using a matrix product operator based code, and the equivalence to the original renormalized operator implementation. Next we describe how to implement the general matrix product operator/matrix product state algebra within a pure renormalized operator-based DMRG code. Finally, we discuss two improvements of the ab initio DMRG sweep algorithm motivated by matrix product operator language: Hamiltonian compression, and a sum over operators representation that allows for perfect computational parallelism. The connections and correspondences described here serve to link the future developments with the past and are important in the efficient implementation of continuing advances in ab initio DMRG and related algorithms. PMID:27394094

  19. Staggered fermion matrix elements using smeared operators

    NASA Astrophysics Data System (ADS)

    Kilcup, Greg; Gupta, Rajan; Sharpe, Stephen R.

    1998-02-01

    We investigate the use of two kinds of staggered fermion operators, smeared and unsmeared. The smeared operators extend over a 44 hypercube, and tend to have smaller perturbative corrections than the corresponding unsmeared operators. We use these operators to calculate kaon weak matrix elements on quenched ensembles at β=6.0, 6.2, and 6.4. Extrapolating to the continuum limit, we find BK(NDR,2 GeV)=0.62+/-0.02(stat)+/-0.02(syst). The systematic error is dominated by the uncertainty in the matching between lattice and continuum operators due to the truncation of perturbation theory at one loop. We do not include any estimate of the errors due to quenching or to the use of degenerate s and d quarks. For the ΔI=3/2 electromagnetic penguin operators we find B(3/2)7=0.62+/-0.03+/-0.06 and B(3/2)8=0.77+/-0.04+/-0.04. We also use the ratio of unsmeared to smeared operators to make a partially nonperturbative estimate of the renormalization of the quark mass for staggered fermions. We find that tadpole improved perturbation theory works well if the coupling is chosen to be αMS¯(q*=1/a).

  20. Analytical finite element matrix elements and global matrix assembly for hierarchical 3-D vector basis functions within the hybrid finite element boundary integral method

    NASA Astrophysics Data System (ADS)

    Li, L.; Wang, K.; Li, H.; Eibert, T. F.

    2014-11-01

    A hybrid higher-order finite element boundary integral (FE-BI) technique is discussed where the higher-order FE matrix elements are computed by a fully analytical procedure and where the gobal matrix assembly is organized by a self-identifying procedure of the local to global transformation. This assembly procedure applys to both, the FE part as well as the BI part of the algorithm. The geometry is meshed into three-dimensional tetrahedra as finite elements and nearly orthogonal hierarchical basis functions are employed. The boundary conditions are implemented in a strong sense such that the boundary values of the volume basis functions are directly utilized within the BI, either for the tangential electric and magnetic fields or for the asssociated equivalent surface current densities by applying a cross product with the unit surface normals. The self-identified method for the global matrix assembly automatically discerns the global order of the basis functions for generating the matrix elements. Higher order basis functions do need more unknowns for each single FE, however, fewer FEs are needed to achieve the same satisfiable accuracy. This improvement provides a lot more flexibility for meshing and allows the mesh size to raise up to λ/3. The performance of the implemented system is evaluated in terms of computation time, accuracy and memory occupation, where excellent results with respect to precision and computation times of large scale simulations are found.

  1. Precision measurement of transition matrix elements via light shift cancellation.

    PubMed

    Herold, C D; Vaidya, V D; Li, X; Rolston, S L; Porto, J V; Safronova, M S

    2012-12-14

    We present a method for accurate determination of atomic transition matrix elements at the 10(-3) level. Measurements of the ac Stark (light) shift around "magic-zero" wavelengths, where the light shift vanishes, provide precise constraints on the matrix elements. We make the first measurement of the 5s - 6p matrix elements in rubidium by measuring the light shift around the 421 and 423 nm zeros through diffraction of a condensate off a sequence of standing wave pulses. In conjunction with existing theoretical and experimental data, we find 0.3235(9)ea(0) and 0.5230(8)ea(0) for the 5s - 6p(1/2) and 5s - 6p(3/2) elements, respectively, an order of magnitude more accurate than the best theoretical values. This technique can provide needed, accurate matrix elements for many atoms, including those used in atomic clocks, tests of fundamental symmetries, and quantum information. PMID:23368314

  2. Excited State Effects in Nucleon Matrix Element Calculations

    SciTech Connect

    Constantia Alexandrou, Martha Constantinou, Simon Dinter, Vincent Drach, Karl Jansen, Theodoros Leontiou, Dru B Renner

    2011-12-01

    We perform a high-statistics precision calculation of nucleon matrix elements using an open sink method allowing us to explore a wide range of sink-source time separations. In this way the influence of excited states of nucleon matrix elements can be studied. As particular examples we present results for the nucleon axial charge g{sub A} and for the first moment of the isovector unpolarized parton distribution x{sub u-d}. In addition, we report on preliminary results using the generalized eigenvalue method for nucleon matrix elements. All calculations are performed using N{sub f} = 2+1+1 maximally twisted mass Wilson fermions.

  3. Analytical expressions for vibrational matrix elements of Morse oscillators

    SciTech Connect

    Zuniga, J.; Hidalgo, A.; Frances, J.M.; Requena, A.; Lopez Pineiro, A.; Olivares del Valle, F.J.

    1988-10-15

    Several exact recursion relations connecting different Morse oscillator matrix elements associated with the operators q/sup ..cap alpha../e/sup -//sup ..beta..//sup aq/ and q/sup ..cap alpha../e/sup -//sup ..beta..//sup aq/(d/dr) are derived. Matrix elements of the other useful operators may then be obtained easily. In particular, analytical expressions for (y/sup k/d/dr) and (y/sup k/d/dr+(d/dr)y/sup k/), matrix elements of interest in the study of the internuclear motion in polyatomic molecules, are obtained.

  4. Density matrix embedding theory for interacting electron-phonon systems

    NASA Astrophysics Data System (ADS)

    Sandhoefer, Barbara; Chan, Garnet Kin-Lic

    2016-08-01

    We describe the extension of the density matrix embedding theory framework to coupled interacting fermion-boson systems. This provides a frequency-independent, entanglement embedding formalism to treat bulk fermion-boson problems. We illustrate the concepts within the context of the one-dimensional Hubbard-Holstein model, where the phonon bath states are obtained from the Schmidt decomposition of a self-consistently adjusted coherent state. We benchmark our results against accurate density matrix renormalization group calculations.

  5. Analytic formula for quadrupole-quadrupole matrix elements

    NASA Astrophysics Data System (ADS)

    Rosensteel, G.

    1990-12-01

    An analytic formula is reported for general matrix elements of the microscopic quadrupole-quadrupole operator in the U(3)-boson approximation. The complete infinite-dimensional basis of A-fermion wave functions is compatible with the harmonic-oscillator shell model and consists of np-nh configurations, with spurious center-of-mass excitations removed, which are symmetry adapted to the Elliott U(3) and symplectic Sp(3,R) models. The formula expresses the general Q2.Q2 matrix element with respect to this complete orthonormal basis as a Racah SU(3) U coefficient times a closed-shell matrix element. An oscillator closed-shell matrix element of Q2.Q2 is a square root of a rational function of the integer quantum numbers of the U(3) basis.

  6. Automatic generation of matrix element derivatives for tight binding models

    NASA Astrophysics Data System (ADS)

    Elena, Alin M.; Meister, Matthias

    2005-10-01

    Tight binding (TB) models are one approach to the quantum mechanical many-particle problem. An important role in TB models is played by hopping and overlap matrix elements between the orbitals on two atoms, which of course depend on the relative positions of the atoms involved. This dependence can be expressed with the help of Slater-Koster parameters, which are usually taken from tables. Recently, a way to generate these tables automatically was published. If TB approaches are applied to simulations of the dynamics of a system, also derivatives of matrix elements can appear. In this work we give general expressions for first and second derivatives of such matrix elements. Implemented in a tight binding computer program, like, for instance, DINAMO, they obviate the need to type all the required derivatives of all occurring matrix elements by hand.

  7. The dynamic stiffness matrix of two-dimensional elements: application to Kirchhoff's plate continuous elements

    NASA Astrophysics Data System (ADS)

    Casimir, J. B.; Kevorkian, S.; Vinh, T.

    2005-10-01

    This paper describes a procedure for building the dynamic stiffness matrix of two-dimensional elements with free edge boundary conditions. The dynamic stiffness matrix is the basis of the continuous element method. Then, the formulation is used to build a Kirchhoff rectangular plate element. Gorman's method of boundary condition decomposition and Levy's series are used to obtain the strong solution of the elementary problem. A symbolic computation software partially performs the construction of the dynamic stiffness matrix from this solution. The performances of the element are evaluated from comparisons with harmonic responses of plates obtained by the finite element method.

  8. Symmetry groups, density-matrix equations and covariant Wigner functions

    NASA Astrophysics Data System (ADS)

    Santana, A. E.; Neto, A. Matos; Vianna, J. D. M.; Khanna, F. C.

    2000-06-01

    A representation theory for Lie groups is developed taking the Hilbert space, say Hw, of the w∗-algebra standard representation as the representation space. In this context the states describing physical systems are amplitude wave functions but closely connected with the notion of the density matrix. Then, based on symmetry properties, a general physical interpretation for the dual variables of thermal theories, in particular the thermofield dynamics (TFD) formalism, is introduced. The kinematic symmetries, Galilei and Poincaré, are studied and (density) amplitude matrix equations are derived for both of these cases. In the same context of group theory, the notion of phase space in quantum theory is analysed. Thus, in the non-relativistic situation, the concept of density amplitude is introduced, and as an example, a spin-half system is algebraically studied; Wigner function representations for the amplitude density matrices are derived and the connection of TFD and the usual Wigner-function methods are analysed. For the Poincaré symmetries the relativistic density matrix equations are studied for the scalar and spinorial fields. The relativistic phase space is built following the lines of the non-relativistic case. So, for the scalar field, the kinetic theory is introduced via the Klein-Gordon density-matrix equation, and a derivation of the Jüttiner distribution is presented as an example, thus making it possible to compare with the standard approaches. The analysis of the phase space for the Dirac field is carried out in connection with the dual spinor structure induced by the Dirac-field density-matrix equation, with the physical content relying on the symmetry groups. Gauge invariance is considered and, as a basic result, it is shown that the Heinz density operator (which has been used to develope a gauge covariant kinetic theory) is a particular solution for the (Klein-Gordon and Dirac) density-matrix equation.

  9. Convergence of Density-Matrix Expansions for Nuclear Interactions

    SciTech Connect

    Carlsson, B. G.; Dobaczewski, J.

    2010-09-17

    We extend density-matrix expansions in nuclei to higher orders in derivatives of densities and test their convergence properties. The expansions allow for converting the interaction energies characteristic to finite- and short-range nuclear effective forces into quasilocal density functionals. We also propose a new type of expansion that has excellent convergence properties when benchmarked against the binding energies obtained for the Gogny interaction.

  10. The ab-initio density matrix renormalization group in practice

    SciTech Connect

    Olivares-Amaya, Roberto; Hu, Weifeng; Sharma, Sandeep; Yang, Jun; Chan, Garnet Kin-Lic; Nakatani, Naoki

    2015-01-21

    The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.

  11. The ab-initio density matrix renormalization group in practice

    NASA Astrophysics Data System (ADS)

    Olivares-Amaya, Roberto; Hu, Weifeng; Nakatani, Naoki; Sharma, Sandeep; Yang, Jun; Chan, Garnet Kin-Lic

    2015-01-01

    The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.

  12. Combining density-functional theory and density-matrix-functional theory

    SciTech Connect

    Rohr, Daniel R.; Pernal, Katarzyna; Toulouse, Julien

    2010-11-15

    We combine density-functional theory with density-matrix-functional theory to draw the best from both worlds. This is achieved by range separation of the electronic interaction which permits one to rigorously combine a short-range density functional with a long-range density-matrix functional. The short-range density functional is approximated by the short-range version of the Perdew-Burke-Ernzerhof functional (srPBE). The long-range density-matrix functional is approximated by the long-range version of the Buijse-Baerends functional (lrBB). The obtained srPBE+lrBB method accurately describes both the static and dynamic electron correlation at a computational cost similar to that of standard density-functional approximations. This is shown for the dissociation curves of the H{sub 2}, LiH, BH, and HF molecules.

  13. Acceleration of matrix element computations for precision measurements

    SciTech Connect

    Brandt, Oleg; Gutierrez, Gaston; Wang, M. H.L.S.; Ye, Zhenyu

    2014-11-25

    The matrix element technique provides a superior statistical sensitivity for precision measurements of important parameters at hadron colliders, such as the mass of the top quark or the cross-section for the production of Higgs bosons. The main practical limitation of the technique is its high computational demand. Using the example of the top quark mass, we present two approaches to reduce the computation time of the technique by a factor of 90. First, we utilize low-discrepancy sequences for numerical Monte Carlo integration in conjunction with a dedicated estimator of numerical uncertainty, a novelty in the context of the matrix element technique. We then utilize a new approach that factorizes the overall jet energy scale from the matrix element computation, a novelty in the context of top quark mass measurements. The utilization of low-discrepancy sequences is of particular general interest, as it is universally applicable to Monte Carlo integration, and independent of the computing environment.

  14. Neutrinoless double-β decay and nuclear transition matrix elements

    SciTech Connect

    Rath, P. K.

    2015-10-28

    Within mechanisms involving the light Majorana neutrinos, squark-neutrino, Majorons, sterile neutrinos and heavy Majorana neutrino, nuclear transition matrix elements for the neutrinoless (β{sup −}β{sup −}){sub 0ν} decay of {sup 96}Zr, {sup 100}Mo, {sup 128,130}Te and {sup 150}Nd nuclei are calculated by employing the PHFB approach. Effects due to finite size of nucleons, higher order currents, short range correlations, and deformations of parent as well as daughter nuclei on the calculated matrix elements are estimated. Uncertainties in nuclear transition matrix elements within long-ranged mechanisms but for double Majoron accompanied (β{sup −}β{sup −}ϕϕ){sub 0ν} decay modes are 9%–15%. In the case of short ranged heavy Majorona neutrino exchange mechanism, the maximum uncertainty is about 35%. The maximum systematic error within the mechanism involving the exchange of light Majorana neutrino is about 46%.

  15. A top quark mass measurement using a matrix element method

    SciTech Connect

    Linacre, Jacob Thomas

    2009-01-01

    A measurement of the mass of the top quark is presented, using top-antitop pair (t$\\bar{t}$) candidate events for the lepton+jets decay channel. The measurement makes use of Tevatron p$\\bar{p}$ collision data at centre-of-mass energy √s = 1.96 TeV, collected at the CDF detector. The top quark mass is measured by employing an unbinned maximum likelihood method where the event probability density functions are calculated using signal (t$\\bar{t}$) and background (W+jets) matrix elements, as well as a set of parameterised jet-to-parton mapping functions. The likelihood function is maximised with respect to the top quark mass, the fraction of signal events, and a correction to the jet energy scale (JES) of the calorimeter jets. The simultaneous measurement of the JES correction (ΔJES) provides an in situ jet energy calibration based on the known mass of the hadronically decaying W boson. Using 578 lepton+jets candidate events corresponding to 3.2 fb -1 of integrated luminosity, the top quark mass is measured to be mt = 172.4± 1.4 (stat+ΔJES) ±1.3 (syst) GeV=c2, one of the most precise single measurements to date.

  16. Communication: Four-component density matrix renormalization group

    SciTech Connect

    Knecht, Stefan Reiher, Markus; Legeza, Örs

    2014-01-28

    We present the first implementation of the relativistic quantum chemical two- and four-component density matrix renormalization group algorithm that includes a variational description of scalar-relativistic effects and spin–orbit coupling. Numerical results based on the four-component Dirac–Coulomb Hamiltonian are presented for the standard reference molecule for correlated relativistic benchmarks: thallium hydride.

  17. Interface Cohesive Elements to Model Matrix Crack Evolution in Composite Laminates

    NASA Astrophysics Data System (ADS)

    Shi, Y.; Pinna, C.; Soutis, C.

    2014-02-01

    In this paper, the transverse matrix (resin) cracking developed in multidirectional composite laminates loaded in tension was numerically investigated by a finite element (FE) model implemented in the commercially available software Abaqus/Explicit 6.10. A theoretical solution using the equivalent constraint model (ECM) of the damaged laminate developed by Soutis et al. was employed to describe matrix cracking evolution and compared to the proposed numerical approach. In the numerical model, interface cohesive elements were inserted between neighbouring finite elements that run parallel to fibre orientation in each lamina to simulate matrix cracking with the assumption of equally spaced cracks (based on experimental measurements and observations). The stress based traction-separation law was introduced to simulate initiation of matrix cracking and propagation under mixed-mode loading. The numerically predicted crack density was found to depend on the mesh size of the model and the material fracture parameters defined for the cohesive elements. Numerical predictions of matrix crack density as a function of applied stress are in a good agreement to experimentally measured and theoretically (ECM) obtained values, but some further refinement will be required in near future work.

  18. Numerical Modeling of Combined Matrix Cracking and Delamination in Composite Laminates Using Cohesive Elements

    NASA Astrophysics Data System (ADS)

    Kumar, Deepak; Roy, Rene; Kweon, Jin-Hwe; Choi, Jin-ho

    2016-06-01

    Sub-laminate damage in the form of matrix cracking and delamination was simulated by using interface cohesive elements in the finite element (FE) software ABAQUS. Interface cohesive elements were inserted parallel to the fiber orientation in the transverse ply with equal spacing (matrix cracking) and between the interfaces (delamination). Matrix cracking initiation in the cohesive elements was based on stress traction separation laws and propagated under mixed-mode loading. We expanded the work of Shi et al. (Appl. Compos. Mater. 21, 57-70 2014) to include delamination and simulated additional [45/-45/0/90]s and [02/90n]s { n = 1,2,3} CFRP laminates and a [0/903]s GFRP laminate. Delamination damage was quantified numerically in terms of damage dissipative energy. We observed that transverse matrix cracks can propagate to the ply interface and initiate delamination. We also observed for [0/90n/0] laminates that as the number of 90° ply increases past n = 2, the crack density decreases. The predicted crack density evolution compared well with experimental results and the equivalent constraint model (ECM) theory. Empirical relationships were established between crack density and applied stress by linear curve fitting. The reduction of laminate elastic modulus due to cracking was also computed numerically and it is in accordance with reported experimental measurements.

  19. Distributions of off-diagonal scattering matrix elements: Exact results

    SciTech Connect

    Nock, A. Kumar, S. Sommers, H.-J. Guhr, T.

    2014-03-15

    Scattering is a ubiquitous phenomenon which is observed in a variety of physical systems which span a wide range of length scales. The scattering matrix is the key quantity which provides a complete description of the scattering process. The universal features of scattering in chaotic systems is most generally modeled by the Heidelberg approach which introduces stochasticity to the scattering matrix at the level of the Hamiltonian describing the scattering center. The statistics of the scattering matrix is obtained by averaging over the ensemble of random Hamiltonians of appropriate symmetry. We derive exact results for the distributions of the real and imaginary parts of the off-diagonal scattering matrix elements applicable to orthogonally-invariant and unitarily-invariant Hamiltonians, thereby solving a long standing problem. -- Highlights: •Scattering problem in complex or chaotic systems. •Heidelberg approach to model the chaotic nature of the scattering center. •A novel route to the nonlinear sigma model based on the characteristic function. •Exact results for the distributions of off-diagonal scattering-matrix elements. •Universal aspects of the scattering-matrix fluctuations.

  20. Some measurements for determining strangeness matrix elements in the nucleon

    SciTech Connect

    Henley, E.M.; Pollock, S.J.; Ying, S.; Frederico, T.; Krein,; Williams, A.G.

    1991-12-31

    Some experiments to measure strangeness matrix elements of the proton are proposed. Two of these suggestions are described in some detail, namely electro-production of phi mesons and the difference between neutrino and antineutrino scattering for isospin zero targets such as deuterium.

  1. Some measurements for determining strangeness matrix elements in the nucleon

    SciTech Connect

    Henley, E.M.; Pollock, S.J.; Ying, S. ); Frederico, T. , Sao Jose dos Campos, SP . Inst. de Estudos Avancados); Krein, . Inst. de Fisica Teorica); Williams, A.G. )

    1991-01-01

    Some experiments to measure strangeness matrix elements of the proton are proposed. Two of these suggestions are described in some detail, namely electro-production of phi mesons and the difference between neutrino and antineutrino scattering for isospin zero targets such as deuterium.

  2. Matrix Methods for Estimating the Coherence Functions from Estimates of the Cross-Spectral Density Matrix

    DOE PAGES

    Smallwood, D. O.

    1996-01-01

    It is shown that the usual method for estimating the coherence functions (ordinary, partial, and multiple) for a general multiple-input! multiple-output problem can be expressed as a modified form of Cholesky decomposition of the cross-spectral density matrix of the input and output records. The results can be equivalently obtained using singular value decomposition (SVD) of the cross-spectral density matrix. Using SVD suggests a new form of fractional coherence. The formulation as a SVD problem also suggests a way to order the inputs when a natural physical order of the inputs is absent.

  3. Localized density matrix minimization and linear-scaling algorithms

    NASA Astrophysics Data System (ADS)

    Lai, Rongjie; Lu, Jianfeng

    2016-06-01

    We propose a convex variational approach to compute localized density matrices for both zero temperature and finite temperature cases, by adding an entry-wise ℓ1 regularization to the free energy of the quantum system. Based on the fact that the density matrix decays exponentially away from the diagonal for insulating systems or systems at finite temperature, the proposed ℓ1 regularized variational method provides an effective way to approximate the original quantum system. We provide theoretical analysis of the approximation behavior and also design convergence guaranteed numerical algorithms based on Bregman iteration. More importantly, the ℓ1 regularized system naturally leads to localized density matrices with banded structure, which enables us to develop approximating algorithms to find the localized density matrices with computation cost linearly dependent on the problem size.

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

    PubMed

    Beck, Thomas L

    2015-12-21

    The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches. PMID:25969148

  5. Effect of vibrational relaxation on DIET: a density matrix treatment

    NASA Astrophysics Data System (ADS)

    Guo, H.; Ma, G.

    2000-04-01

    The influence of substrate-induced vibrational relaxation on desorption induced by electronic transitions (DIET) is studied using a density matrix formulation. The one-dimensional model describing the DIET dynamics of NO consists of two electronic states. Relaxation in both electronic and vibrational modes is simulated with dissipative Liouvillians of the Lindblad form. As expected, vibrational relaxation results in a smaller desorption yield and lower product translational temperature.

  6. Transfer Matrix Approach to 1d Random Band Matrices: Density of States

    NASA Astrophysics Data System (ADS)

    Shcherbina, Mariya; Shcherbina, Tatyana

    2016-08-01

    We study the special case of n× n 1D Gaussian Hermitian random band matrices, when the covariance of the elements is determined by the matrix J=(-W^2triangle +1)^{-1} . Assuming that n≥ CW log W≫ 1 , we prove that the averaged density of states coincides with the Wigner semicircle law up to the correction of order W^{-1}.

  7. Transfer Matrix Approach to 1d Random Band Matrices: Density of States

    NASA Astrophysics Data System (ADS)

    Shcherbina, Mariya; Shcherbina, Tatyana

    2016-09-01

    We study the special case of n× n 1D Gaussian Hermitian random band matrices, when the covariance of the elements is determined by the matrix J=(-W^2triangle +1)^{-1}. Assuming that n≥ CW log W≫ 1, we prove that the averaged density of states coincides with the Wigner semicircle law up to the correction of order W^{-1}.

  8. Differential equation for the spherical dipole matrix elements of hydrogen

    SciTech Connect

    Price, P.N.; Harmin, D.A. )

    1990-09-01

    A differential equation in {ital l} for hydrogenic radial dipole matrix elements is generated from the recursion relations of Infeld and Hull (Rev. Mod. Phys. 23, 31 (1951)). The equation is valid for all ({ital n},{ital n}{prime}){much gt}1, for all {vert bar}{Delta}{ital n}{vert bar}{ital ieq}{vert bar}{ital n}{prime}{minus}{ital n}{vert bar}, and for bound-free transitions from excited states. Approximate solutions are obtained for the case {ital l}{much lt}{ital n} and are found to be equivalent to those of other workers when {vert bar}{Delta}{ital n}{vert bar}{much gt}1. We also present a power-series solution in {ital l} good for all {vert bar}{Delta}{ital n}{vert bar}. General features of the dependence of the matrix elements on {ital l} are explained.

  9. Magic wavelengths, matrix elements, polarizabilities, and lifetimes of Cs

    NASA Astrophysics Data System (ADS)

    Safronova, M. S.; Safronova, U. I.; Clark, Charles W.

    2016-07-01

    Motivated by recent interest in their applications, we report a systematic study of Cs atomic properties calculated by a high-precision relativistic all-order method. Excitation energies, reduced matrix elements, transition rates, and lifetimes are determined for levels with principal quantum numbers n ≤12 and orbital angular momentum quantum numbers l ≤3 . Recommended values and estimates of uncertainties are provided for a number of electric-dipole transitions and the electric dipole polarizabilities of the n s , n p , and n d states. We also report a calculation of the electric quadrupole polarizability of the ground state. We display the dynamic polarizabilities of the 6 s and 7 p states for optical wavelengths between 1160 and 1800 nm and identify corresponding magic wavelengths for the 6 s -7 p1 /2 and 6 s -7 p3 /2 transitions. The values of relevant matrix elements needed for polarizability calculations at other wavelengths are provided.

  10. Glueball Spectrum and Matrix Elements on Anisotropic Lattices

    SciTech Connect

    Y. Chen; A. Alexandru; S.J. Dong; T. Draper; I. Horvath; F.X. Lee; K.F. Liu; N. Mathur; C. Morningstar; M. Peardon; S. Tamhankar; B.L. Young; J.B. Zhang

    2006-01-01

    The glueball-to-vacuum matrix elements of local gluonic operators in scalar, tensor, and pseudoscalar channels are investigated numerically on several anisotropic lattices with the spatial lattice spacing ranging from 0.1fm - 0.2fm. These matrix elements are needed to predict the glueball branching ratios in J/{psi} radiative decays which will help identify the glueball states in experiments. Two types of improved local gluonic operators are constructed for a self-consistent check and the finite volume effects are studied. We find that lattice spacing dependence of our results is very weak and the continuum limits are reliably extrapolated, as a result of improvement of the lattice gauge action and local operators. We also give updated glueball masses with various quantum numbers.

  11. Calculation of transition matrix elements by nonsingular orbital transformations

    NASA Astrophysics Data System (ADS)

    Kývala, Mojmír

    A general strategy is described for the evaluation of transition matrix elements between pairs of full class CI wave functions built up from mutually nonorthogonal molecular orbitals. A new method is proposed for the counter-transformation of the linear expansion coefficients of a full CI wave function under a nonsingular transformation of the molecular-orbital basis. The method, which consists in a straightforward application of the Cauchy-Binet formula to the definition of a Slater determinant, is shown to be simple and suitable for efficient implementation on current high-performance computers. The new method appears mainly beneficial to the calculation of miscellaneous transition matrix elements among individually optimized CASSCF states and to the re-evaluation of the CASCI expansion coefficients in Slater-determinant bases formed from arbitrarily rotated (e.g., localized or, conversely, delocalized) active molecular orbitals.

  12. [Electron transfer between globular proteins. Evaluation of a matrix element].

    PubMed

    Lakhno, V D; Chuev, G N; Ustinin, M N

    1998-01-01

    The dependence of the matrix element of the probability of interprotein electron transfer on the mutual orientation of the donor and acceptor centers and the distance between them was calculated. The calculations were made under the assumption that electron transfer proceeds mainly by a collective excitation of polaron nature, like a solvated electron state. The results obtained are consistent with experimental data and indicate the nonexponential behavior of this dependence in the case when the distance transfer is less than 20 A.

  13. A stochastic method for computing hadronic matrix elements

    SciTech Connect

    Alexandrou, Constantia; Constantinou, Martha; Dinter, Simon; Drach, Vincent; Jansen, Karl; Hadjiyiannakou, Kyriakos; Renner, Dru B.

    2014-01-24

    In this study, we present a stochastic method for the calculation of baryon 3-point functions which is an alternative to the typically used sequential method offering more versatility. We analyze the scaling of the error of the stochastically evaluated 3-point function with the lattice volume and find a favorable signal to noise ratio suggesting that the stochastic method can be extended to large volumes providing an efficient approach to compute hadronic matrix elements and form factors.

  14. Weak matrix elements on the lattice - Circa 1995

    SciTech Connect

    Soni, A.

    1995-10-03

    Status of weak matrix elements is reviewed. In particular, e{prime}/e, B {yields} K*{gamma}, B{sub B} and B{sub B}, are discussed and the overall situation with respect to the lattice effort and some of its phenomenological implications are summarised. For e{prime}/e the need for the relevant matrix elements is stressed in view of the forthcoming improved experiments. For some of the operators, (e.g. O{sub 6}), even bound on their matrix elements would be very helpful. On B {yields} K{degrees}{gamma}, a constant behavior of T{sub 2} appears disfavored although dependence of T{sub 2} could, of course, be milder than a simple pole. Improved data is badly needed to settle this important issue firmly, especially in view of its ramification for extractions of V{sub td} from B {yields} {rho}{gamma}. On B{sub {kappa}}, the preliminary result from JLQCD appears to contradict Sharpe et al. JLQCD data seems to fit very well to linear {alpha} dependence and leads to an appreciably lower value of B{sub {kappa}}. Four studies of B{sub {kappa}} in the {open_quotes}full{close_quotes} (n{sub f} = 2) theory indicate very little quenching effects on B{sub {kappa}}; the full theory value seems to be just a little less than the quenched result. Based on expectations from HQET, analysis of B-parameter (B{sub h}{ell}) for the heavy-light mesons via B{sub h}{ell}) = constant + constants{prime}/m{sub h}{ell} is suggested. A summary of an illustrative sample of hadron matrix elements is given and constraints on CKM parameters (e.g. V{sub td}/V{sub ts}, on the unitarity triangle and on x{sub s}/x{sub d}, emerging from the lattice calculations along with experimental results are briefly discussed. In quite a few cases, for the first time, some indication of quenching errors on weak matrix elements are now becoming available.

  15. Multi-jet Merging with NLO Matrix Elements

    SciTech Connect

    Siegert, Frank; Hoche, Stefan; Krauss, Frank; Schonherr, Marek; /Dresden, Tech. U.

    2011-08-18

    In the algorithm presented here, the ME+PS approach to merge samples of tree-level matrix elements into inclusive event samples is combined with the POWHEG method, which includes exact next-to-leading order matrix elements in the parton shower. The advantages of the method are discussed and the quality of its implementation in SHERPA is exemplified by results for e{sup +}e{sup -} annihilation into hadrons at LEP, for deep-inelastic lepton-nucleon scattering at HERA, for Drell-Yan lepton-pair production at the Tevatron and for W{sup +}W{sup -}-production at LHC energies. The simulation of hard QCD radiation in parton-shower Monte Carlos has seen tremendous progress over the last years. It was largely stimulated by the need for more precise predictions at LHC energies where the large available phase space allows additional hard QCD radiation alongside known Standard Model processes or even signals from new physics. Two types of algorithms have been developed, which allow to improve upon the soft-collinear approximations made in the parton shower, such that hard radiation is simulated according to exact matrix elements. In the ME+PS approach [1] higher-order tree-level matrix elements for different final-state jet multiplicity are merged with each other and with subsequent parton shower emissions to generate an inclusive sample. Such a prescription is invaluable for analyses which are sensitive to final states with a large jet multiplicity. The only remaining deficiency of such tree-level calculations is the large uncertainty stemming from scale variations. The POWHEG method [2] solves this problem for the lowest multiplicity subprocess by combining full NLO matrix elements with the parton shower. While this leads to NLO accuracy in the inclusive cross section and the exact radiation pattern for the first emission, it fails to describe higher-order emissions with improved accuracy. Thus it is not sufficient if final states with high jet multiplicities are considered

  16. Density matrix renormalization group numerical study of the kagome antiferromagnet.

    PubMed

    Jiang, H C; Weng, Z Y; Sheng, D N

    2008-09-12

    We numerically study the spin-1/2 antiferromagnetic Heisenberg model on the kagome lattice using the density-matrix renormalization group method. We find that the ground state is a magnetically disordered spin liquid, characterized by an exponential decay of spin-spin correlation function in real space and a magnetic structure factor showing system-size independent peaks at commensurate magnetic wave vectors. We obtain a spin triplet excitation gap DeltaE(S=1)=0.055+/-0.005 by extrapolation based on the large size results, and confirm the presence of gapless singlet excitations. The physical nature of such an exotic spin liquid is also discussed.

  17. Density matrix renormalization group approach to the massive Schwinger model

    NASA Astrophysics Data System (ADS)

    Byrnes, T. M.; Sriganesh, P.; Bursill, R. J.; Hamer, C. J.

    2002-07-01

    The massive Schwinger model is studied using a density matrix renormalization group approach to the staggered lattice Hamiltonian version of the model. Lattice sizes up to 256 sites are calculated, and the estimates in the continuum limit are almost two orders of magnitude more accurate than previous calculations. Coleman's picture of ``half-asymptotic'' particles at a background field θ=π is confirmed. The predicted phase transition at finite fermion mass (m/g) is accurately located and demonstrated to belong in the 2D Ising universality class.

  18. Acceleration of matrix element computations for precision measurements

    DOE PAGES

    Brandt, Oleg; Gutierrez, Gaston; Wang, M. H.L.S.; Ye, Zhenyu

    2014-11-25

    The matrix element technique provides a superior statistical sensitivity for precision measurements of important parameters at hadron colliders, such as the mass of the top quark or the cross-section for the production of Higgs bosons. The main practical limitation of the technique is its high computational demand. Using the example of the top quark mass, we present two approaches to reduce the computation time of the technique by a factor of 90. First, we utilize low-discrepancy sequences for numerical Monte Carlo integration in conjunction with a dedicated estimator of numerical uncertainty, a novelty in the context of the matrix elementmore » technique. We then utilize a new approach that factorizes the overall jet energy scale from the matrix element computation, a novelty in the context of top quark mass measurements. The utilization of low-discrepancy sequences is of particular general interest, as it is universally applicable to Monte Carlo integration, and independent of the computing environment.« less

  19. Probing the many-body localization transition with matrix elements of local operators

    NASA Astrophysics Data System (ADS)

    Serbyn, Maksym; Papic, Zlatko; Abanin, Dmitry

    2015-03-01

    We propose the statistics of matrix elements of local operators as a new probe of the many-body localized (MBL) phase. Matrix elements of a given local operator V encode many physical properties, such as the response of the system to a local perturbation induced by the action of V, spectral functions, and dynamics of the system. The distribution of matrix elements of a local operator between system's eigenstates exhibits qualitatively different behavior in the many-body localized and ergodic phases, allowing for an accurate determination of the two phases. To characterize this distribution, for a given system size L, we introduce a parameter g (L) = < log Vi,i+1/Δ >, which is a disorder-averaged ratio of the matrix element of operator V between adjacent eigenstates, and Δ is the level spacing. We find that g (L) decreases with L in the MBL phase, and grows in the ergodic phase. We propose that at the MBL-delocalization transition g (L) is independent of system size, g (L) =gc ~ 1 , and use this criterion to map out the phase diagram of a disordered 1D XXZ spin-1/2 chain. By studying the scaling of g (L) as a function of energy density, we locate the many-body mobility edge. We discuss implications for delocalization phase transition.

  20. Fractional spin in reduced density-matrix functional theory.

    PubMed

    Helbig, N; Theodorakopoulos, G; Lathiotakis, N N

    2011-08-01

    We study the behavior of different functionals of the one-body reduced density matrix (1RDM) for systems with fractional z-component of the total spin. We define these systems as ensembles of integer spin states. It is shown that, similarly to density functional theory, the error in the dissociation of diatomic molecules is directly related to the deviation from constancy of the atomic total energies as functions of the fractional spin. However, several functionals of the 1RDM show a size inconsistency which leads to additional errors. We also investigate the difference between a direct evaluation of the energy of an ensemble of integer-spin systems and a direct minimization of the energy of a fractional-spin system.

  1. The problem of the universal density functional and the density matrix functional theory

    SciTech Connect

    Bobrov, V. B. Trigger, S. A.

    2013-04-15

    The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the hypothesis of the existence of the universal density functional. Based on the obtained explicit expression for the nonrel-ativistic particle energy in a local external field, we prove that the energy of the system of more than two non-interacting electrons cannot be a functional of the inhomogeneous density. This result is generalized to the system of interacting electrons. It means that the Hohenberg-Kohn lemma cannot provide justification of the universal density functional for fermions. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect. In the framework of the density matrix functional theory, the hypothesis of the existence of the universal density matrix functional corresponds to the cases of noninteracting particles and to interaction in the Hartree-Fock approximation.

  2. SYMBMAT: Symbolic computation of quantum transition matrix elements

    NASA Astrophysics Data System (ADS)

    Ciappina, M. F.; Kirchner, T.

    2012-08-01

    We have developed a set of Mathematica notebooks to compute symbolically quantum transition matrices relevant for atomic ionization processes. The utilization of a symbolic language allows us to obtain analytical expressions for the transition matrix elements required in charged-particle and laser induced ionization of atoms. Additionally, by using a few simple commands, it is possible to export these symbolic expressions to standard programming languages, such as Fortran or C, for the subsequent computation of differential cross sections or other observables. One of the main drawbacks in the calculation of transition matrices is the tedious algebraic work required when initial states other than the simple hydrogenic 1s state need to be considered. Using these notebooks the work is dramatically reduced and it is possible to generate exact expressions for a large set of bound states. We present explicit examples of atomic collisions (in First Born Approximation and Distorted Wave Theory) and laser-matter interactions (within the Dipole and Strong Field Approximations and different gauges) using both hydrogenic wavefunctions and Slater-Type Orbitals with arbitrary nlm quantum numbers as initial states. Catalogue identifier: AEMI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 71 628 No. of bytes in distributed program, including test data, etc.: 444 195 Distribution format: tar.gz Programming language: Mathematica Computer: Single machines using Linux or Windows (with cores with any clock speed, cache memory and bits in a word) Operating system: Any OS that supports Mathematica. The notebooks have been tested under Windows and Linux and with versions 6.x, 7.x and 8.x Classification: 2.6 Nature of problem

  3. Generalized Pauli constraints in reduced density matrix functional theory

    NASA Astrophysics Data System (ADS)

    Theophilou, Iris; Lathiotakis, Nektarios N.; Marques, Miguel A. L.; Helbig, Nicole

    2015-04-01

    Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Coleman's ensemble N-representability conditions. Recently, the topic of pure-state N-representability conditions, also known as generalized Pauli constraints, received increased attention following the discovery of a systematic way to derive them for any number of electrons and any finite dimensionality of the Hilbert space. The target of this work is to assess the potential impact of the enforcement of the pure-state conditions on the results of reduced density-matrix functional theory calculations. In particular, we examine whether the standard minimization of typical 1-RDM functionals under the ensemble N-representability conditions violates the pure-state conditions for prototype 3-electron systems. We also enforce the pure-state conditions, in addition to the ensemble ones, for the same systems and functionals and compare the correlation energies and optimal occupation numbers with those obtained by the enforcement of the ensemble conditions alone.

  4. Generalized Pauli constraints in reduced density matrix functional theory

    SciTech Connect

    Theophilou, Iris; Helbig, Nicole; Lathiotakis, Nektarios N.; Marques, Miguel A. L.

    2015-04-21

    Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Coleman’s ensemble N-representability conditions. Recently, the topic of pure-state N-representability conditions, also known as generalized Pauli constraints, received increased attention following the discovery of a systematic way to derive them for any number of electrons and any finite dimensionality of the Hilbert space. The target of this work is to assess the potential impact of the enforcement of the pure-state conditions on the results of reduced density-matrix functional theory calculations. In particular, we examine whether the standard minimization of typical 1-RDM functionals under the ensemble N-representability conditions violates the pure-state conditions for prototype 3-electron systems. We also enforce the pure-state conditions, in addition to the ensemble ones, for the same systems and functionals and compare the correlation energies and optimal occupation numbers with those obtained by the enforcement of the ensemble conditions alone.

  5. Density matrix embedding in an antisymmetrized geminal power bath

    SciTech Connect

    Tsuchimochi, Takashi; Welborn, Matthew; Van Voorhis, Troy

    2015-07-14

    Density matrix embedding theory (DMET) has emerged as a powerful tool for performing wave function-in-wave function embedding for strongly correlated systems. In traditional DMET, an accurate calculation is performed on a small impurity embedded in a mean field bath. Here, we extend the original DMET equations to account for correlation in the bath via an antisymmetrized geminal power (AGP) wave function. The resulting formalism has a number of advantages. First, it allows one to properly treat the weak correlation limit of independent pairs, which DMET is unable to do with a mean-field bath. Second, it associates a size extensive correlation energy with a given density matrix (for the models tested), which AGP by itself is incapable of providing. Third, it provides a reasonable description of charge redistribution in strongly correlated but non-periodic systems. Thus, AGP-DMET appears to be a good starting point for describing electron correlation in molecules, which are aperiodic and possess both strong and weak electron correlation.

  6. Molarity (Aromic Density) of the Elements as Pure Crystals.

    ERIC Educational Resources Information Center

    Pauling, Linus; Herman, Zelek S.

    1985-01-01

    Provides background information for teachers on the atomic density of the elements as pure crystals. Atomic density is defined as the reciprocal of the atomic volume. Includes atomic-density diagrams which were prepared using the atomic-volume values given by Singman, supplemented by additional values for some allotropes. (JN)

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

    NASA Astrophysics Data System (ADS)

    Ullrich, Carsten

    2012-02-01

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

  8. Shape and pairing fluctuation effects on neutrinoless double beta decay nuclear matrix elements.

    PubMed

    López Vaquero, Nuria; Rodríguez, Tomás R; Egido, J Luis

    2013-10-01

    Nuclear matrix elements (NME) for the most promising candidates to detect neutrinoless double beta decay have been computed with energy density functional methods including deformation and pairing fluctuations explicitly on the same footing. The method preserves particle number and angular momentum symmetries and can be applied to any decay without additional fine tunings. The finite range density dependent Gogny force is used in the calculations. An increase of 10%-40% in the NME with respect to the ones found without the inclusion of pairing fluctuations is obtained, reducing the predicted half-lives of these isotopes.

  9. Calculation of hadronic matrix elements using lattice QCD

    SciTech Connect

    Gupta, R.

    1993-08-01

    The author gives a brief introduction to the scope of lattice QCD calculations in his effort to extract the fundamental parameters of the standard model. This goal is illustrated by two examples. First the author discusses the extraction of CKM matrix elements from measurements of form factors for semileptonic decays of heavy-light pseudoscalar mesons such as D {yields} Ke{nu}. Second, he presents the status of results for the kaon B parameter relevant to CP violation. He concludes the talk with a short outline of his experiences with optimizing QCD codes on the CM5.

  10. Correlation density matrices for one-dimensional quantum chains based on the density matrix renormalization group

    NASA Astrophysics Data System (ADS)

    Münder, W.; Weichselbaum, A.; Holzner, A.; von Delft, Jan; Henley, C. L.

    2010-07-01

    A useful concept for finding numerically the dominant correlations of a given ground state in an interacting quantum lattice system in an unbiased way is the correlation density matrix (CDM). For two disjoint, separated clusters, it is defined to be the density matrix of their union minus the direct product of their individual density matrices and contains all the correlations between the two clusters. We show how to extract from the CDM a survey of the relative strengths of the system's correlations in different symmetry sectors and the nature of their decay with distance (power law or exponential), as well as detailed information on the operators carrying long-range correlations and the spatial dependence of their correlation functions. To achieve this goal, we introduce a new method of analysing the CDM, termed the dominant operator basis (DOB) method, which identifies in an unbiased fashion a small set of operators for each cluster that serve as a basis for the dominant correlations of the system. We illustrate this method by analysing the CDM for a spinless extended Hubbard model that features a competition between charge density correlations and pairing correlations, and show that the DOB method successfully identifies their relative strengths and dominant correlators. To calculate the ground state of this model, we use the density matrix renormalization group, formulated in terms of a variational matrix product state (MPS) approach within which subsequent determination of the CDM is very straightforward. In an extended appendix, we give a detailed tutorial introduction to our variational MPS approach for ground state calculations for one-dimensional quantum chain models. We present in detail how MPSs overcome the problem of large Hilbert space dimensions in these models and describe all the techniques needed for handling them in practice.

  11. Matrix effects in PIXE elemental analysis of thick calculi targets

    NASA Astrophysics Data System (ADS)

    Kwiatek, Wojciech M.; Lekki, Janusz; Nowak, Tomasz; Dutkiewicz, Erazm M.; Paluszkiewicz, Czeslawa

    1997-02-01

    The PIXE technique for Trace Element Analysis have been applied to the studies of mineral deposits such as kidney stones in human organism. The calculi mainly composed of phosphates, oxalates and uric acid were extracted during surgical operations and were measured at the proton beam as thick targets. Trace elements studies of such samples are influenced by the thick targets matrix effects and by the sample composition changes caused by energy deposition in the target due to the proton beam irradiation. These both difficulties are especially pronounced in the case of the biological samples. In this paper the procedure dealing with the above problems is described, basing on calculations with the use of principal formula for the detected X-ray yields and two complementary techniques for PIXE experiments such as Fourier Transform InfraRed Spectroscopy (FTIR) and Elastic Back Scattering (EBS). A rough estimation of sample chemical composition was achieved by means of the FTIR analysis, which also may serve as a tool for local sample temperature estimation during beam irradiation. Composition of major target elements, needed for beam stopping and X-rays attenuation calculations were determined using the EBS technique applied simultaneously with PIXE. The above approach was used to estimate elemental contents of several samples. Comparison between traditionally calculated and improved results is presented.

  12. Constraining neutrinoless double β decay matrix elements in 130Te

    NASA Astrophysics Data System (ADS)

    McAllister, S. A.; Kay, B. P.; Freeman, S. J.; Schiffer, J. P.; Diebel, C. M.; Bloxham, T.; Howard, A. M.; Parker, P. D.; Sharp, D. K.; Thomas, J. S.

    2012-09-01

    If a reliable measurement of a neutrinoless double beta decay (0v2β) rate is made, the effective neutrino masses can be determined from the nuclear matrix element. Theoretical calculations of nuclear matrix elements, however, show some disagreement. To test the suitability of various theoretical models, they should be benchmarked against experimentally measured nuclear properties, such as the ground-state distribution of nucleons in the parent-daughter nuclei, and how they change as a result of the decay process. Single neutron-adding reactions have been performed on the 0v2β candidate nucleus, 130Te. The Macfarlane-French sum rules have then been used to determine the single-particle vacancies. Some quasi-random phase approximations (QRPA) can greatly simplify theoretical calculations by describing the ground state of even-even nuclei using a BCS wavefunction. This assumption has been tested using two-neutron removal, (p,t) reactions. The BCS wavefunction appeared to be a valid approximation for valence neutrons.

  13. Matching tree-level matrix elements with interleaved showers

    NASA Astrophysics Data System (ADS)

    Lönnblad, Leif; Prestel, Stefan

    2012-03-01

    We present an implementation of the so-called Ckkw-l merging scheme for combining multi-jet tree-level matrix elements with parton showers. The implementation uses the transverse-momentum-ordered shower with interleaved multiple interactions as implemented in P YTHIA8. We validate our procedure using e+e--annihilation into jets and vector boson production in hadronic collisions, with special attention to details in the algorithm which are formally sub-leading in character, but may have visible effects in some observables. We find substantial merging scale dependencies induced by the enforced rapidity ordering in the default P YTHIA8 shower. If this rapidity ordering is removed the merging scale dependence is almost negligible. We then also find that the shower does a surprisingly good job of describing the hardness of multi-jet events, as long as the hardest couple of jets are given by the matrix elements. The effects of using interleaved multiple interactions as compared to more simplistic ways of adding underlying-event effects in vector boson production are shown to be negligible except in a few sensitive observables. To illustrate the generality of our implementation, we also give some example results from di-boson production and pure QCD jet production in hadronic collisions.

  14. Extracting electron transfer coupling elements from constrained density functional theory

    NASA Astrophysics Data System (ADS)

    Wu, Qin; Van Voorhis, Troy

    2006-10-01

    Constrained density functional theory (DFT) is a useful tool for studying electron transfer (ET) reactions. It can straightforwardly construct the charge-localized diabatic states and give a direct measure of the inner-sphere reorganization energy. In this work, a method is presented for calculating the electronic coupling matrix element (Hab) based on constrained DFT. This method completely avoids the use of ground-state DFT energies because they are known to irrationally predict fractional electron transfer in many cases. Instead it makes use of the constrained DFT energies and the Kohn-Sham wave functions for the diabatic states in a careful way. Test calculations on the Zn2+ and the benzene-Cl atom systems show that the new prescription yields reasonable agreement with the standard generalized Mulliken-Hush method. We then proceed to produce the diabatic and adiabatic potential energy curves along the reaction pathway for intervalence ET in the tetrathiafulvalene-diquinone (Q-TTF-Q) anion. While the unconstrained DFT curve has no reaction barrier and gives Hab≈17kcal /mol, which qualitatively disagrees with experimental results, the Hab calculated from constrained DFT is about 3kcal /mol and the generated ground state has a barrier height of 1.70kcal/mol, successfully predicting (Q-TTF-Q)- to be a class II mixed-valence compound.

  15. SYMBMAT: Symbolic computation of quantum transition matrix elements

    NASA Astrophysics Data System (ADS)

    Ciappina, M. F.; Kirchner, T.

    2012-08-01

    We have developed a set of Mathematica notebooks to compute symbolically quantum transition matrices relevant for atomic ionization processes. The utilization of a symbolic language allows us to obtain analytical expressions for the transition matrix elements required in charged-particle and laser induced ionization of atoms. Additionally, by using a few simple commands, it is possible to export these symbolic expressions to standard programming languages, such as Fortran or C, for the subsequent computation of differential cross sections or other observables. One of the main drawbacks in the calculation of transition matrices is the tedious algebraic work required when initial states other than the simple hydrogenic 1s state need to be considered. Using these notebooks the work is dramatically reduced and it is possible to generate exact expressions for a large set of bound states. We present explicit examples of atomic collisions (in First Born Approximation and Distorted Wave Theory) and laser-matter interactions (within the Dipole and Strong Field Approximations and different gauges) using both hydrogenic wavefunctions and Slater-Type Orbitals with arbitrary nlm quantum numbers as initial states. Catalogue identifier: AEMI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 71 628 No. of bytes in distributed program, including test data, etc.: 444 195 Distribution format: tar.gz Programming language: Mathematica Computer: Single machines using Linux or Windows (with cores with any clock speed, cache memory and bits in a word) Operating system: Any OS that supports Mathematica. The notebooks have been tested under Windows and Linux and with versions 6.x, 7.x and 8.x Classification: 2.6 Nature of problem

  16. Advanced density matrix renormalization group method for nuclear structure calculations

    NASA Astrophysics Data System (ADS)

    Legeza, Ã.-.; Veis, L.; Poves, A.; Dukelsky, J.

    2015-11-01

    We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various concepts of quantum information theory. We first show how this new DMRG methodology could solve a previous 400 keV discrepancy in the ground state energy of 56Ni. We then report the first DMRG results in the p f +g 9 /2 shell model space for the ground 0+ and first 2+ states of 64Ge which are benchmarked with reference data obtained from a Monte Carlo shell model. The corresponding correlation structure among the proton and neutron orbitals is determined in terms of two-orbital mutual information. Based on such correlation graphs we propose several further algorithmic improvement possibilities that can be utilized in a new generation of tensor network based algorithms.

  17. Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods

    NASA Astrophysics Data System (ADS)

    Wouters, Sebastian; Nakatani, Naoki; Van Neck, Dimitri; Chan, Garnet Kin-Lic

    2013-08-01

    The similarities between Hartree-Fock (HF) theory and the density matrix renormalization group (DMRG) are explored. Both methods can be formulated as the variational optimization of a wave-function Ansatz. Linearization of the time-dependent variational principle near a variational minimum allows to derive the random phase approximation (RPA). We show that the nonredundant parameterization of the matrix product state (MPS) tangent space [J. Haegeman, J. I. Cirac, T. J. Osborne, I. Pižorn, H. Verschelde, and F. Verstraete, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.107.070601 107, 070601 (2011)] leads to the Thouless theorem for MPS, i.e., an explicit nonredundant parameterization of the entire MPS manifold, starting from a specific MPS reference. Excitation operators are identified, which extends the analogy between HF and DMRG to the Tamm-Dancoff approximation (TDA), the configuration interaction (CI) expansion, and coupled cluster theory. For a small one-dimensional Hubbard chain, we use a CI-MPS Ansatz with single and double excitations to improve on the ground state and to calculate low-lying excitation energies. For a symmetry-broken ground state of this model, we show that RPA-MPS allows to retrieve the Goldstone mode. We also discuss calculations of the RPA-MPS correlation energy. With the long-range quantum chemical Pariser-Parr-Pople Hamiltonian, low-lying TDA-MPS and RPA-MPS excitation energies for polyenes are obtained.

  18. Density matrix reconstruction of a large angular momentum

    NASA Astrophysics Data System (ADS)

    Klose, Gerd

    2001-10-01

    A complete description of the quantum state of a physical system is the fundamental knowledge necessary to statistically predict the outcome of measurements. In turning this statement around, Wolfgang Pauli raised already in 1933 the question, whether an unknown quantum state could be uniquely determined by appropriate measurements-a problem that has gained new relevance in recent years. In order to harness the prospects of quantum computing, secure communication, teleportation, and the like, the development of techniques to accurately control and measure quantum states has now become a matter of practical as well as fundamental interest. However, there is no general answer to Pauli's very basic question, and quantum state reconstruction algorithms have been developed and experimentally demonstrated only for a few systems so far. This thesis presents a novel experimental method to measure the unknown and generally mixed quantum state for an angular momentum of arbitrary magnitude. The (2F + 1) x (2F + 1) density matrix describing the quantum state is hereby completely determined from a set of Stern-Gerlach measurements with (4F + 1) different orientations of the quantization axis. This protocol is implemented for laser cooled Cesium atoms in the 6S1/2(F = 4) hyperfine ground state manifold, and is applied to a number of test states prepared by optical pumping and Larmor precession. A comparison of the input and the measured states shows successful reconstructions with fidelities of about 0.95.

  19. Reduced density matrix hybrid approach: application to electronic energy transfer.

    PubMed

    Berkelbach, Timothy C; Markland, Thomas E; Reichman, David R

    2012-02-28

    Electronic energy transfer in the condensed phase, such as that occurring in photosynthetic complexes, frequently occurs in regimes where the energy scales of the system and environment are similar. This situation provides a challenge to theoretical investigation since most approaches are accurate only when a certain energetic parameter is small compared to others in the problem. Here we show that in these difficult regimes, the Ehrenfest approach provides a good starting point for a dynamical description of the energy transfer process due to its ability to accurately treat coupling to slow environmental modes. To further improve on the accuracy of the Ehrenfest approach, we use our reduced density matrix hybrid framework to treat the faster environmental modes quantum mechanically, at the level of a perturbative master equation. This combined approach is shown to provide an efficient and quantitative description of electronic energy transfer in a model dimer and the Fenna-Matthews-Olson complex and is used to investigate the effect of environmental preparation on the resulting dynamics.

  20. Placing three-dimensional isoparametric elements into NASTRAN. [alterations in matrix assembly to simplify generation of higher order elements

    NASA Technical Reports Server (NTRS)

    Newman, M. B.; Filstrup, A. W.

    1973-01-01

    Linear (8 node), parabolic (20 node), cubic (32 node) and mixed (some edges linear, some parabolic and some cubic) have been inserted into NASTRAN, level 15.1. First the dummy element feature was used to check out the stiffness matrix generation routines for the linear element in NASTRAN. Then, the necessary modules of NASTRAN were modified to include the new family of elements. The matrix assembly was changed so that the stiffness matrix of each isoparametric element is only generated once as the time to generate these higher order elements tends to be much longer than the other elements in NASTRAN. This paper presents some of the experiences and difficulties of inserting a new element or family of elements into NASTRAN.

  1. Transfer and reconstruction of the density matrix in off-axis electron holography.

    PubMed

    Röder, Falk; Lubk, Axel

    2014-11-01

    The reduced density matrix completely describes the quantum state of an electron scattered by an object in transmission electron microscopy. However, the detection process restricts access to the diagonal elements only. The off-diagonal elements, determining the coherence of the scattered electron, may be obtained from electron holography. In order to extract the influence of the object from the off-diagonals, however, a rigorous consideration of the electron microscope influences like aberrations of the objective lens and the Möllenstedt biprism in the presence of partial coherence is required. Here, we derive a holographic transfer theory based on the generalization of the transmission cross-coefficient including all known holographic phenomena. We furthermore apply a particular simplification of the theory to the experimental analysis of aloof beam electrons scattered by plane silicon surfaces.

  2. A density-matrix model of photosynthetic electron transfer with microscopically estimated vibrational relaxation times

    NASA Astrophysics Data System (ADS)

    Parson, William W.; Warshel, Arieh

    2004-01-01

    from P* to B, including stepwise formation of the product during the period when the system retains vibrational coherences. Although the rate does not depend strongly on whether P* is prepared coherently or incoherently, speeding up vibrational relaxations decreases the rate. At least part of the adverse effect of rapid relaxations can be viewed as a manifestation of the quantum Zeno paradox, which arises when off-diagonal elements of the density matrix decay very rapidly.

  3. Shell model nuclear matrix elements for competing mechanisms contributing to double beta decay

    SciTech Connect

    Horoi, Mihai

    2013-12-30

    Recent progress in the shell model approach to the nuclear matrix elements for the double beta decay process are presented. This includes nuclear matrix elements for competing mechanisms to neutrionless double beta decay, a comparison between closure and non-closure approximation for {sup 48}Ca, and an updated shell model analysis of nuclear matrix elements for the double beta decay of {sup 136}Xe.

  4. Controlling excited-state contamination in nucleon matrix elements

    NASA Astrophysics Data System (ADS)

    Yoon, Boram; Gupta, Rajan; Bhattacharya, Tanmoy; Engelhardt, Michael; Green, Jeremy; Joó, Bálint; Lin, Huey-Wen; Negele, John; Orginos, Kostas; Pochinsky, Andrew; Richards, David; Syritsyn, Sergey; Winter, Frank; Nucleon Matrix Elements NME Collaboration

    2016-06-01

    We present a detailed analysis of methods to reduce statistical errors and excited-state contamination in the calculation of matrix elements of quark bilinear operators in nucleon states. All the calculations were done on a 2 +1 -flavor ensemble with lattices of size 323×64 generated using the rational hybrid Monte Carlo algorithm at a =0.081 fm and with Mπ=312 MeV . The statistical precision of the data is improved using the all-mode-averaging method. We compare two methods for reducing excited-state contamination: a variational analysis and a 2-state fit to data at multiple values of the source-sink separation tsep. We show that both methods can be tuned to significantly reduce excited-state contamination and discuss their relative advantages and cost effectiveness. A detailed analysis of the size of source smearing used in the calculation of quark propagators and the range of values of tsep needed to demonstrate convergence of the isovector charges of the nucleon to the tsep→∞ estimates is presented.

  5. Reduced density-matrix functional theory: Correlation and spectroscopy

    SciTech Connect

    Di Sabatino, S.; Romaniello, P.; Berger, J. A.; Reining, L.

    2015-07-14

    In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fillings as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison, we also report the results of the GW approximation, where the self-energy functional is approximated, but no further hypothesis is made concerning the approximations of the observables. In particular, we focus on the atomic limit, where the two sites of the dimer are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard dimer at 1/2 filling with or without a spin-symmetry-broken ground state allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in GW, the signature of strong correlation is present, when looking at the removal/addition energies and spectral function from the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover, we show how the spectroscopic properties change from one spin structure to the other.

  6. Analytical Derivations of Single-Particle Matrix Elements in Nuclear Shell Model

    NASA Astrophysics Data System (ADS)

    Fatah, Aziz H.; Radhi, R. A.; Abdullah, Nzar R.

    2016-07-01

    We present analytical method to calculate single particle matrix elements used in atomic and nuclear physics. We show seven different formulas of matrix elements of the operator f(r)dr m where f(r) = rμ, rμ jJ(qr), V(r) corresponding to the Gaussian and the Yukawa potentials used in nuclear shell models and nuclear structure. In addition, we take into account a general integral formula of the matrix element that covers all seven matrix elements obtained analytically.

  7. Reduced-density-matrix description for pump-probe optical phenomena in moving atomic systems

    NASA Astrophysics Data System (ADS)

    Jacobs, V. L.

    2014-09-01

    Linear and nonlinear (especially coherent) electromagnetic interactions of moving many-electron atoms are investigated using a reduced-density-matrix description, which is applied to electromagnetically induced transparency and related resonant pump-probe optical phenomena. External magnetic fields are included on an equal footing with the electromagnetic fields and spin-Zeeman interactions are taken into account. Complimentary time-domain (equation-of-motion) and frequency-domain (resolvent-operator) formulations of the reduced-density-matrix description are self-consistently developed. The general nonperturbative and non-Markovian formulations provide a fundamental framework for systematic evaluations of corrections to the standard Born (lowest-order-perturbation) and Markov (short-memory-time) approximations. The macroscopic electromagnetic response is described semiclassically, employing a perturbation expansion of the reduced-density operator in powers of the classical electromagnetic field. Our primary results are compact Liouville-space operator expressions for the linear and general (nth-order) nonlinear macroscopic electromagnetic-response tensors, which can be evaluated for nonlocal and nonstationary optical media described by multilevel atomic-system representations. Interactions among atoms and with environmental photons are treated as line-broadening effects by means of a general Liouville-space self-energy operator, for which the tetradic-matrix elements are explicitly evaluated in the diagonal, lowest-order, and Markov approximations. The compact Liouville-space operator expressions that are derived for the macroscopic electromagnetic-response tensors are introduced into the dynamical description of the electromagnetic-field propagation. It is pointed out that a quantized-electromagnetic-field approach will be required for a fully self-consistent quantum-mechanical treatment of local-field effects and radiative corrections.

  8. Dirac matrices as elements of a superalgebraic matrix algebra

    NASA Astrophysics Data System (ADS)

    Monakhov, V. V.

    2016-08-01

    The paper considers a Clifford extension of the Grassmann algebra, in which operators are built from Grassmann variables and by the derivatives with respect to them. It is shown that a subalgebra which is isomorphic to the usual matrix algebra exists in this algebra, the Clifford exten-sion of the Grassmann algebra is a generalization of the matrix algebra and contains superalgebraic operators expanding matrix algebra and produces supersymmetric transformations.

  9. Optimum element density studies for finite-element thermal analysis of hypersonic aircraft structures

    NASA Technical Reports Server (NTRS)

    Ko, William L.; Olona, Timothy; Muramoto, Kyle M.

    1990-01-01

    Different finite element models previously set up for thermal analysis of the space shuttle orbiter structure are discussed and their shortcomings identified. Element density criteria are established for the finite element thermal modelings of space shuttle orbiter-type large, hypersonic aircraft structures. These criteria are based on rigorous studies on solution accuracies using different finite element models having different element densities set up for one cell of the orbiter wing. Also, a method for optimization of the transient thermal analysis computer central processing unit (CPU) time is discussed. Based on the newly established element density criteria, the orbiter wing midspan segment was modeled for the examination of thermal analysis solution accuracies and the extent of computation CPU time requirements. The results showed that the distributions of the structural temperatures and the thermal stresses obtained from this wing segment model were satisfactory and the computation CPU time was at the acceptable level. The studies offered the hope that modeling the large, hypersonic aircraft structures using high-density elements for transient thermal analysis is possible if a CPU optimization technique was used.

  10. Energy density matrix formalism for interacting quantum systems: Quantum Monte Carlo study

    NASA Astrophysics Data System (ADS)

    Krogel, Jaron T.; Kim, Jeongnim; Reboredo, Fernando A.

    2014-07-01

    We develop an energy density matrix that parallels the one-body reduced density matrix (1RDM) for many-body quantum systems. Just as the density matrix gives access to the number density and occupation numbers, the energy density matrix yields the energy density and orbital occupation energies. The eigenvectors of the matrix provide a natural orbital partitioning of the energy density while the eigenvalues comprise a single-particle energy spectrum obeying a total energy sum rule. For mean-field systems the energy density matrix recovers the exact spectrum. When correlation becomes important, the occupation energies resemble quasiparticle energies in some respects. We explore the occupation energy spectrum for the finite 3D homogeneous electron gas in the metallic regime and an isolated oxygen atom with ground-state quantum Monte Carlo techniques implemented in the qmcpack simulation code. The occupation energy spectrum for the homogeneous electron gas can be described by an effective mass below the Fermi level. Above the Fermi level evanescent behavior in the occupation energies is observed in similar fashion to the occupation numbers of the 1RDM. A direct comparison with total energy differences shows a quantitative connection between the occupation energies and electron addition and removal energies for the electron gas. For the oxygen atom, the association between the ground-state occupation energies and particle addition and removal energies becomes only qualitative. The energy density matrix provides an avenue for describing energetics with quantum Monte Carlo methods which have traditionally been limited to total energies.

  11. Magnitude and significance of the higher-order reduced density matrix cumulants

    NASA Astrophysics Data System (ADS)

    Herbert, John M.

    Using full configuration interaction wave functions for Be and LiH, in both minimal and extended basis sets, we examine the absolute magnitude and energetic significance of various contributions to the three-electron reduced density matrix (3-RDM) and its connected (size-consistent) component, the 3-RDM cumulant (3-RDMC). Minimal basis sets are shown to suppress the magnitude of the 3-RDMC in an artificial manner, whereas in extended basis sets, 3-RDMC matrix elements are often comparable in magnitude to the corresponding 3-RDM elements, even in cases where this result is not required by spin angular momentum coupling. Formal considerations suggest that these observations should generalize to higher-order p-RDMs and p-RDMCs (p > 3). This result is discussed within the context of electronic structure methods based on the contracted Schrödinger equation (CSE), as solution of the CSE relies on 3- and 4-RDM ?reconstruction functionals? that neglect the 3-RDMC, the 4-RDMC, or both. Although the 3-RDMC is responsible for at most 0.2% of the total electronic energy in Be and LiH, it accounts for up to 70% of the correlation energy, raising questions regarding whether (and how) the CSE can offer a useful computational methodology.

  12. Destructive interference of E2 matrix elements in a triaxial rotor model

    NASA Astrophysics Data System (ADS)

    Allmond, J. M.; Wood, J. L.; Kulp, W. D.

    2010-05-01

    A triaxial rotor model with independent inertia and electric quadrupole tensors is applied to nuclei that have certain E2 matrix elements equal to zero. It is shown that such vanishing E2 matrix elements are explained by the model as a destructive interference effect. The example of Pt196 is considered.

  13. Destructive interference of E2 matrix elements in a triaxial rotor model

    SciTech Connect

    Allmond, James M; Wood, J. L.; Kulp, W. D.

    2010-01-01

    A triaxial rotor model with independent inertia and electric quadrupole tensors is applied to nuclei that have certain E2 matrix elements equal to zero. It is shown that such vanishing E2 matrix elements are explained by the model as a destructive interference effect. The example of 196Pt is considered.

  14. Application of the Finite-Element Z-Matrix Method to e-H2 Collisions

    NASA Technical Reports Server (NTRS)

    Huo, Winifred M.; Brown, David; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    The present study adapts the Z-matrix formulation using a mixed basis of finite elements and Gaussians. This is a energy-independent basis which allows flexible boundary conditions and is amenable to efficient algorithms for evaluating the necessary matrix elements with molecular targets.

  15. Identification of Secondary Structure Elements in Intermediate Resolution Density Maps

    PubMed Central

    Baker, Matthew L.; Ju, Tao; Chiu, Wah

    2007-01-01

    An increasing number of structural studies of large macromolecular complexes, both in X-ray crystallography and electron cryomicroscopy, have resulted in intermediate resolution (5–10 Å) structures. Despite being limited in resolution, significant structural and functional information may be extractable from these maps. To aid in the analysis and annotation of these complexes, we have developed SSEhunter, a tool for the quantitative detection of α-helices and β-sheets. Based on density skeletonization, local geometry calculations and a template-based search, SSEhunter has been tested and validated on a variety of simulated and authentic subnanometer resolution density maps. The result is a robust, user-friendly approach that allows users to quickly visualize, assess and annotate intermediate resolution density maps. Beyond secondary structure element identification, the skeletonization algorithm in SSEhunter provides secondary structure topology, potentially useful in leading to structural models of individual molecular components directly from the density. PMID:17223528

  16. Element orbitals for Kohn-Sham density functional theory

    SciTech Connect

    Lin, Lin; Ying, Lexing

    2012-05-08

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

  17. Reduced Density Matrix and Entanglement Entropy of Permutationally Invariant Quantum Many-Body Systems

    NASA Astrophysics Data System (ADS)

    Popkov, Vladislav; Salerno, Mario

    2013-06-01

    In this paper we discuss the properties of the reduced density matrix of quantum many body systems with permutational symmetry and present basic quantification of the entanglement in terms of the von Neumann (VNE), Renyi and Tsallis entropies. In particular, we show, on the specific example of the spin 1/2 Heisenberg model, how the RDM acquires a block diagonal form with respect to the quantum number k fixing the polarization in the subsystem conservation of Sz and with respect to the irreducible representations of the Sn group. Analytical expression for the RDM elements and for the RDM spectrum are derived for states of arbitrary permutational symmetry and for arbitrary polarizations. The temperature dependence and scaling of the VNE across a finite temperature phase transition is discussed and the RDM moments and the Rényi and Tsallis entropies calculated both for symmetric ground states of the Heisenberg chain and for maximally mixed states.

  18. Reduced Density Matrix and Entanglement Entropy of Permutationally Invariant Quantum Many-Body Systems

    NASA Astrophysics Data System (ADS)

    Popkov, Vladislav; Salerno, Mario

    2012-11-01

    In this paper we discuss the properties of the reduced density matrix of quantum many body systems with permutational symmetry and present basic quantification of the entanglement in terms of the von Neumann (VNE), Renyi and Tsallis entropies. In particular, we show, on the specific example of the spin 1/2 Heisenberg model, how the RDM acquires a block diagonal form with respect to the quantum number k fixing the polarization in the subsystem conservation of Sz and with respect to the irreducible representations of the Sn group. Analytical expression for the RDM elements and for the RDM spectrum are derived for states of arbitrary permutational symmetry and for arbitrary polarizations. The temperature dependence and scaling of the VNE across a finite temperature phase transition is discussed and the RDM moments and the Rényi and Tsallis entropies calculated both for symmetric ground states of the Heisenberg chain and for maximally mixed states.

  19. Determination of configuration matrix element and outer synchronization among networks with different topologies

    NASA Astrophysics Data System (ADS)

    Lü, Ling; Liu, Shuo; Li, Gang; Zhao, Guannan; Gu, Jiajia; Tian, Jing; Wang, Zhouyang

    2016-11-01

    In this paper, we research the outer synchronization among discrete networks with different topologies. Based on Lyapunov theorem, a novel synchronization technique is designed. Further, the control inputs of the networks and the adaptive laws of configuration matrix element are obtained. In the end, a numerical example is given to illustrate the effectiveness of the synchronization technique. It is found that the designed control input of the networks ensures the convergence of the errors among the networks to zero. And the designed adaptive law of configuration matrix element can replace effectively configuration matrix element in networks.

  20. Universal evolution of Cabibbo-Kobayashi-Maskawa matrix elements

    SciTech Connect

    Barger, V.; Berger, M.S.; Ohmann, P. . Dept. of Physics)

    1993-03-01

    We derive the two-loop evolution equations for the Cabibbo-Kobayashi-Maskawa (CKM) matrix. We show that to leading order in the mass and CKM hierarchies the scaling of the mixings [vert bar][ital V][sub [ital u][ital b

  1. Density and elemental ratios of secondary organic aerosol: Application of a density prediction method

    NASA Astrophysics Data System (ADS)

    Nakao, Shunsuke; Tang, Ping; Tang, Xiaochen; Clark, Christopher H.; Qi, Li; Seo, Eric; Asa-Awuku, Akua; Cocker, David

    2013-04-01

    Organic material density is a fundamental parameter in aerosol science, yet direct measurement is not readily available. This study investigates density and elemental ratios of secondary organic aerosol (SOA) formed by the oxidation of 22 different volatile organic compounds with a wide range of molecular size (C5˜C15) in an environmental chamber. Reactants with a larger number of carbons yielded SOA with lower density (e.g., β-caryophyllene SOA: 1.22 g cm-3) compared with smaller ones (e.g., phenol SOA: 1.43 g cm-3) consistent with different extents of oxidation of the parent molecule. A recent study proposed a semi-empirical relationship between elemental ratios (O/C and H/C) and organic material density (Kuwata et al., 2012). The prediction method therein is evaluated against the large experimental data set of this study acquired in the UC Riverside/CE-CERT environmental chamber. The predicted particle densities agree with experimental measurements within 12% as stated by Kuwata et al. (2012) except for C6 compounds (benzene, phenol, and catechol). Therefore, the range of application has been further extended to include anthropogenic (aromatic) systems. The effects of nitrogen and sulfur on the density prediction remain unclear.

  2. Reduced density matrix approach to calculation of electronic structure

    NASA Astrophysics Data System (ADS)

    Braams, Bastiaan J.; Jiang, Shidong; Nayakkankuppam, Madhu; Overton, Michael L.; Percus, Jerome K.

    1998-11-01

    The possibility of using the one-body and two-body reduced density matrices, rather than the many-body wavefunction, as the fundamental object of study for electronic structure calculations was actively explored in the 1960's and 1970's [1]-[3], but interest has waned since. In this approach the calculation of ground-state properties is reduced to a linear optimization problem subject to the representability conditions for the density matrices, which are a mixture of linear equalities and bounds on eigenvalues. We will review this approach, present a new family of representability conditions, and discuss our experience in using present-day methods for semi-definite programming for this application. [1] A. J. Coleman: Structure of fermion density matrices. Rev. Mod. Phys. 35 (1963) 668--689. [2] Claude Garrod and Jerome K. Percus: Reduction of the N-particle variational problem. J. Math. Phys. 5 (1964) 1756--1776. [3] M. Rosina and C. Garrod: The variational calculation of reduced density matrices. J. Comput. Phys. 18 (1975) 300--310.

  3. Development of edge effects around experimental ecosystem hotspots is affected by edge density and matrix type

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Ecological edge effects are sensitive to landscape context. In particular, edge effects can be altered by matrix type and by the presence of other nearby edges. We experimentally altered patch configurations in an African savanna to determine how edge density and matrix type influence edge effect de...

  4. Zn Isotopes in Chondrites, Chondrules, and Matrix: Origin of the Volatile Element Depletion in Chondrites

    NASA Astrophysics Data System (ADS)

    Moynier, F.; Pringle, E.; Hezel, D.

    2015-07-01

    The variations of Zn isotope ratios among carbonaceous chondrites show that the volatile element depletion in solar system material occurred in the solar nebula. We will also present the Zn isotopic composition of chondrules and matrix from carbonaceous chondrites.

  5. A nodal spectral stiffness matrix for the finite-element method

    NASA Astrophysics Data System (ADS)

    Bittencourt, Marco L.; Vazquez, Thais G.

    2008-12-01

    In this paper, shape functions are proposed for the spectral finite-element method aiming to finding a nodal spectral stiffness matrix. The proposed shape functions obtain a nearly diagonal 1D stiffness matrix with better conditioning than using the Lagrange and Jacobi bases.

  6. Calculation of Radiative Corrections to E1 matrix elements in the Neutral Alkalis

    SciTech Connect

    Sapirstein, J; Cheng, K T

    2004-09-28

    Radiative corrections to E1 matrix elements for ns-np transitions in the alkali metal atoms lithium through francium are evaluated. They are found to be small for the lighter alkalis but significantly larger for the heavier alkalis, and in the case of cesium much larger than the experimental accuracy. The relation of the matrix element calculation to a recent decay rate calculation for hydrogenic ions is discussed, and application of the method to parity nonconservation in cesium is described.

  7. Calculation Of Two Neutrino Double Beta Decay Nuclear Matrix Elements For 128,130Te

    SciTech Connect

    Uenlue, S.; Salamov, D. I.; Babacan, T.; Kuecuekbursa, A.

    2006-04-26

    Based on Pyatov-Salamov method, spin-isospin (Gamow-Teller) effective interaction strength parameter has been found self-consistently. Then, the problem has been solved within the framework of QRPA. Gamow-Teller matrix elements for both {beta}- and {beta}+ transitions and two neutrino double beta decay nuclear matrix elements have been calculated for 128,130Te{yields}128,130Xe transitions. The obtained results have been compared with the corresponding experimental data and other theoretical results.

  8. Priority Choice Experimental Two-Qubit Tomography: Measuring One by One All Elements of Density Matrices

    PubMed Central

    Bartkiewicz, Karol; Černoch, Antonín; Lemr, Karel; Miranowicz, Adam

    2016-01-01

    In standard optical tomographic methods, the off-diagonal elements of a density matrix ρ are measured indirectly. Thus, the reconstruction of ρ, even if it is based on linear inversion, typically magnifies small errors in the experimental data. Recently, an optimal tomography solution measuring all the elements of ρ one-by-one without error magnification has been theoretically proposed. We implemented this method for two-qubit polarization states. For comparison, we also experimentally implemented other well-known tomographic protocols, either based solely on local measurements (of, e.g., the Pauli operators and James-Kwiat-Munro-White projectors) or with mutually unbiased bases requiring both local and global measurements. We reconstructed seventeen separable, partially and maximally entangled two-qubit polarization states. Our experiments show that our method has the highest stability against errors in comparison to other quantum tomographies. In particular, we demonstrate that each optimally-reconstructed state is embedded in an uncertainty circle of the smallest radius, both in terms of trace distance and disturbance. We explain how to experimentally estimate uncertainty radii for all the implemented tomographies and show that, for each reconstructed state, the relevant uncertainty circles intersect indicating the approximate location of the corresponding physical density matrix. PMID:26792194

  9. Density matrix renormalization group with efficient dynamical electron correlation through range separation

    SciTech Connect

    Hedegård, Erik Donovan Knecht, Stefan; Reiher, Markus; Kielberg, Jesper Skau; Jensen, Hans Jørgen Aagaard

    2015-06-14

    We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.

  10. Construct order parameters from the reduced density matrix spectra

    SciTech Connect

    Gu, Shi-Jian; Yu, Wing Chi; Lin, Hai-Qing

    2013-09-15

    In this paper, we try to establish a connection between a quantum information concept, i.e., the mutual information, and the conventional order parameter in condensed matter physics. We show that non-vanishing mutual information between two subsystems separated by a long distance means the existence of long-range orders in the system. By analyzing the spectra of the reduced density matrices that are used to calculate the mutual information, we show how to derive the local order operators that identify various ordered phases in condensed matter physics. -- Highlights: •Discussed the relation between long-range order and the mutual information (MI). •Pointed out how to check the existence of long-range order from MI. •Proposed a scheme to derive the diagonal and off-diagonal order parameter. •Gave three examples to show the effectiveness of the scheme.

  11. Matrix density effects on the mechanical properties of SiC fiber-reinforced silicon nitride matrix properties

    NASA Technical Reports Server (NTRS)

    Bhatt, Ramakrishna T.; Kiser, Lames D.

    1990-01-01

    The room temperature mechanical properties were measured for SiC fiber reinforced reaction-bonded silicon nitride composites (SiC/RBSN) of different densities. The composites consisted of approx. 30 vol percent uniaxially aligned 142 micron diameter SiC fibers (Textron SCS-6) in a reaction-bonded Si3N4 matrix. The composite density was varied by changing the consolidation pressure during RBSN processing and by hot isostatically pressing the SiC/RBSN composites. Results indicate that as the consolidation pressure was increased from 27 to 138 MPa, the average pore size of the nitrided composites decreased from 0.04 to 0.02 microns and the composite density increased from 2.07 to 2.45 gm/cc. Nonetheless, these improvements resulted in only small increases in the first matrix cracking stress, primary elastic modulus, and ultimate tensile strength values of the composites. In contrast, HIP consolidation of SiC/RBSN resulted in a fully dense material whose first matrix cracking stress and elastic modulus were approx. 15 and 50 percent higher, respectively, and ultimate tensile strength values were approx. 40 percent lower than those for unHIPed SiC/RBSN composites. The modulus behavior for all specimens can be explained by simple rule-of-mixture theory. Also, the loss in ultimate strength for the HIPed composites appears to be related to a degradation in fiber strength at the HIP temperature. However, the density effect on matrix fracture strength was much less than would be expected based on typical monolithic Si3N4 behavior, suggesting that composite theory is indeed operating. Possible practical implications of these observations are discussed.

  12. FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions

    NASA Astrophysics Data System (ADS)

    Angeli, C.; Cimiraglia, R.

    2005-09-01

    A symbolic program performing the Formal Reduction of Density Operators (FRODO) has been developed in the MuPAD computer algebra system with the purpose of evaluating the matrix elements of the electronic Hamiltonian between internally contracted functions in a complete active space (CAS) scheme. The program is illustrated making use of two meaningful examples. Program summaryTitle of program:FRODO Catalogue identifier:ADVY Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVY Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer:Any computer on which the MuPAD computer algebra system can be installed Operating systems under which the program has been tested:Linux Programming language used:MuPAD vs. 2.5.3 for Linux No. of lines in distributed program, including test data, etc.:3939 No. of bytes in distributed program, including test data, etc.:19 661 Distribution format:tar.gz Nature of physical problem: In order to improve on the CAS-SCF wavefunction one can resort to multireference perturbation theory or configuration interaction based on internally contracted functions (ICF) which are obtained by application of the excitation operators to the reference CAS-SCF wavefunction. The formulation of such matrix elements is quite cumbersome and a computer algebra system like MuPAD appears ideally suited to perform such a task. Method of solution: The method adopted consists in successively eliminating all occurrences of inactive orbital indices (core and virtual) from the products of excitation operators which appear in the definition of the ICF's and in the electronic Hamiltonian expressed in the second quantization formalism. Restrictions due to the complexity of the problem: The program is limited to no more than doubly excited ICF's.

  13. Generalized ray-transfer matrix for an optical element having an arbitrary wavefront aberration.

    PubMed

    Jeong, Tae Moon; Ko, Do-Kyeong; Lee, Jongmin

    2005-11-15

    A generalized ray-transfer matrix for describing the action of an optical element having an arbitrary wavefront aberration is obtained. In this generalized ray-transfer matrix, the action of the aberrated optical element is represented by the product of radial ray-transfer matrices and tangential ray-transfer matrices. The refraction angle of an incident ray is calculated from the gradient of the wavefront aberration at the point of incidence, and the radial and tangential ray-transfer matrices directly use the gradient as a matrix component. To show the validity of the generalized ray-transfer matrix, intercept heights from a spot diagram are calculated with the generalized ray-transfer matrix and compared with those calculated with commercial ray-tracing software.

  14. Matrix elements and duality for type 2 unitary representations of the Lie superalgebra gl(m|n)

    SciTech Connect

    Werry, Jason L.; Gould, Mark D.; Isaac, Phillip S.

    2015-12-15

    The characteristic identity formalism discussed in our recent articles is further utilized to derive matrix elements of type 2 unitary irreducible gl(m|n) modules. In particular, we give matrix element formulae for all gl(m|n) generators, including the non-elementary generators, together with their phases on finite dimensional type 2 unitary irreducible representations which include the contravariant tensor representations and an additional class of essentially typical representations. Remarkably, we find that the type 2 unitary matrix element equations coincide with the type 1 unitary matrix element equations for non-vanishing matrix elements up to a phase.

  15. Matrix elements and duality for type 2 unitary representations of the Lie superalgebra gl(m|n)

    NASA Astrophysics Data System (ADS)

    Werry, Jason L.; Gould, Mark D.; Isaac, Phillip S.

    2015-12-01

    The characteristic identity formalism discussed in our recent articles is further utilized to derive matrix elements of type 2 unitary irreducible gl(m|n) modules. In particular, we give matrix element formulae for all gl(m|n) generators, including the non-elementary generators, together with their phases on finite dimensional type 2 unitary irreducible representations which include the contravariant tensor representations and an additional class of essentially typical representations. Remarkably, we find that the type 2 unitary matrix element equations coincide with the type 1 unitary matrix element equations for non-vanishing matrix elements up to a phase.

  16. A Surrogate Measure of Cortical Bone Matrix Density by Long T2 -Suppressed MRI.

    PubMed

    Seifert, Alan C; Li, Cheng; Wehrli, Suzanne L; Wehrli, Felix W

    2015-12-01

    Magnetic resonance has the potential to image and quantify two pools of water within bone: free water within the Haversian pore system (transverse relaxation time, T2 > 1 ms), and water hydrogen-bonded to matrix collagen (T2 ∼ 300 to 400 μs). Although total bone water concentration quantified by MRI has been shown to scale with porosity, greater insight into bone matrix density and porosity may be gained by relaxation-based separation of bound and pore water fractions. The objective of this study was to evaluate a recently developed surrogate measurement for matrix density, single adiabatic inversion recovery (SIR) zero echo-time (ZTE) MRI, in human bone. Specimens of tibial cortical bone from 15 donors (aged 27 to 97 years; 8 female and 7 male) were examined at 9.4T field strength using two methods: (1) (1)H ZTE MRI, to capture total (1)H signal, and (2) (1)H SIR-ZTE MRI, to selectively image matrix-associated (1)H signal. Total water, bone matrix, and bone mineral densities were also quantified gravimetrically, and porosity was measured by micro-CT. ZTE apparent total water (1)H concentration was 32.7 ± 3.2 M (range 28.5 to 40.3 M), and was correlated positively with porosity (R(2) = 0.80) and negatively with matrix and mineral densities (R(2) =  0.90 and 0.82, respectively). SIR-ZTE apparent bound water (1)H concentration was 32.9 ± 3.9 M (range 24.4 to 39.8 M), and its correlations were opposite to those of apparent total water: negative with porosity (R(2) = 0.73) and positive with matrix density (R(2) = 0.74) and mineral density (R(2) = 0.72). Porosity was strongly correlated with gravimetric matrix density (R(2) = 0.91, negative) and total water density (R(2) = 0.92, positive). The strong correlations of SIR-ZTE-derived apparent bound water (1)H concentration with ground-truth measurements suggest that this quantitative solid-state MRI method provides a nondestructive surrogate measure of bone matrix density

  17. Hydrogen transfer in vibrationally relaxing benzoic acid dimers: Time-dependent density matrix dynamics and infrared spectra

    NASA Astrophysics Data System (ADS)

    Scheurer, Christoph; Saalfrank, Peter

    1996-02-01

    We employ time-dependent density matrix theory to characterize the concerted double-hydrogen transfer in benzoic acid dimers—the ``system''—embedded in their crystalline environment—the ``bath.'' The Liouville-von Neumann equation for the time evolution of the reduced nuclear density matrix is solved numerically, employing one- and two-dimensional models [R. Meyer and R. R. Ernst, J. Chem. Phys. 93, 5528 (1990)], the state representation for all operators and a matrix propagator based on Newton's polynomials [M. Berman, R. Kosloff, and H. Tal-Ezer, J. Phys. A 25, 1283 (1992)]. Dissipative processes such as environment-induced vibrational energy and phase relaxation, are accounted for within the Lindblad dynamical semigroup approach. The calculation of temperature-dependent relaxation matrix elements is based on a microscopic, perturbative theory proposed earlier [R. Meyer and R. R. Ernst, J. Chem. Phys. 93, 5528 (1990)]. For the evaluation of the dissipative system dynamics, we compute (i) time-dependent state populations, (ii) energy and entropy flow between system and bath, (iii) expectation values for the hydrogen transfer coordinate, (iv) characteristic dephasing times and (v) temperature-dependent infrared spectra, determined with a recently proposed method by Neugebauer et al. Various ``pure'' and ``thermal'' nonequilibrium initial states are considered, and their equilibration with the bath followed in time.

  18. Systematic construction of density functionals based on matrix product state computations

    NASA Astrophysics Data System (ADS)

    Lubasch, Michael; Fuks, Johanna I.; Appel, Heiko; Rubio, Angel; Cirac, J. Ignacio; Bañuls, Mari-Carmen

    2016-08-01

    We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz whose non-locality can be increased systematically. Second, we present a fitting strategy that is based on systematically increasing a reasonably chosen set of training densities. We investigate our procedure in the context of strongly correlated fermions on a one-dimensional lattice in which we compute accurate training densities with the help of matrix product states. Focusing on the exchange-correlation energy, we demonstrate how an efficient approximation can be found that includes and systematically improves beyond the local density approximation. Importantly, this systematic improvement is shown for target densities that are quite different from the training densities.

  19. The Density Matrix Renormalization Group for Strongly Correlated Electron Systems: A Generic Implementation

    SciTech Connect

    Alvarez, Gonzalo

    2009-01-01

    The purpose of this paper is (1) to present a generic and fully functional implementation of the density-matrix renormalization group (DMRG) algorithm, and (2) to describe how to write additional strongly-correlated electron models and geometries by using templated classes. Besides considering general models and geometries, the code implements Hamiltonian symmetries in a generic way and parallelization over symmetry-related matrix blocks.

  20. Insights into Nuclear Triaxiality from Interference Effects in E2 Matrix Elements

    NASA Astrophysics Data System (ADS)

    Allmond, J. M.; Wood, J. L.; Kulp, W. D.

    2007-10-01

    Recently, we have introduced [1] a triaxial rotor model with independent inertia and E2 tensors. The E2 matrix elements [2] of the osmium isotopes (186, 188, 190, and 192) are studied in the framework of this model (59 of 84 E2 matrix elements deviate by 30% or less). It is shown that interference effects in the inertia tensor (K-mixing) and the E2 tensor can lead to significant reductions in the diagonal E2 matrix elements. In some instances, the diagonal E2 matrix elements may decrease with increasing spin. Additionally, a sum rule for diagonal E2 matrix elements is shown and used to explore missing strength from K-admixtures. [1] J.L. Wood, A-M. Oros-Peusquens, R. Zaballa, J.M. Allmond, and W.D. Kulp, Phys. Rev. C 70, 024308 (2004). [2] C.Y. Wu, D. Cline, T. Czosnyka, A. Backlin, C. Baktash, R.M. Diamond, G.D. Dracoulis, L. Hasselgren, H. Kluge, et al., Nucl. Phys. A607, 178 (1996).

  1. Matrix sublimation method for the formation of high-density amorphous ice

    NASA Astrophysics Data System (ADS)

    Kouchi, A.; Hama, T.; Kimura, Y.; Hidaka, H.; Escribano, R.; Watanabe, N.

    2016-08-01

    A novel method for the formation of amorphous ice involving matrix sublimation has been developed. A CO-rich CO:H2O mixed ice was deposited at 8-10 K under ultra-high vacuum condition, which was then allowed to warm. After the sublimation of matrix CO at 35 K, amorphous ice remained. The amorphous ice formed exhibits a highly porous microscale texture; however, it also rather exhibits a density similar to that of high-density amorphous ice formed under high pressure. Furthermore, unlike conventional vapor-deposited amorphous ice, the amorphous ice is stable up to 140 K, where it transforms directly to cubic ice Ic.

  2. Time-dependent renormalized Redfield theory II for off-diagonal transition in reduced density matrix

    NASA Astrophysics Data System (ADS)

    Kimura, Akihiro

    2016-09-01

    In our previous letter (Kimura, 2016), we constructed time-dependent renormalized Redfield theory (TRRT) only for diagonal transition in a reduced density matrix. In this letter, we formulate the general expression for off-diagonal transition in the reduced density matrix. We discuss the applicability of TRRT by numerically comparing the dependencies on the energy gap of the exciton relaxation rate by using the TRRT and the modified Redfield theory (MRT). In particular, we roughly show that TRRT improves MRT for the detailed balance about the excitation energy transfer reaction.

  3. Quenched domain wall QCD with DBW2 gauge action toward nucleon decay matrix element calculation

    NASA Astrophysics Data System (ADS)

    Aoki, Yasumichi

    2001-10-01

    The domain wall fermion action is a promising way to control chiral symmetry in lattice gauge theory. By the good chiral symmetry of this approach even at finite lattice spacing, one is able to extract hadronic matrix elements, like kaon weak matrix elements, for which the symmetry is extremely important. Ordinary fermions with poor chiral symmetry make calculation difficult because of the large mixing of operators with different chiral structure. Even though the domain wall fermion action with the simple Wilson gauge action has a good chiral symmetry, one can further improve the symmetry by using a different gauge action. We take a non-perturbatively improved action, the DBW2 action of the QCD Taro group. Hadron masses are systematically examined for a range of parameters. Application to nucleon decay matrix element is also discussed.

  4. Constraining anomalous Higgs boson couplings to the heavy-flavor fermions using matrix element techniques

    NASA Astrophysics Data System (ADS)

    Gritsan, Andrei V.; Röntsch, Raoul; Schulze, Markus; Xiao, Meng

    2016-09-01

    In this paper, we investigate anomalous interactions of the Higgs boson with heavy fermions, employing shapes of kinematic distributions. We study the processes p p →t t ¯+H , b b ¯+H , t q +H , and p p →H →τ+τ- and present applications of event generation, reweighting techniques for fast simulation of anomalous couplings, as well as matrix element techniques for optimal sensitivity. We extend the matrix element likelihood approach (MELA) technique, which proved to be a powerful matrix element tool for Higgs boson discovery and characterization during Run I of the LHC, and implement all analysis tools in the JHU generator framework. A next-to-leading-order QCD description of the p p →t t ¯+H process allows us to investigate the performance of the MELA in the presence of extra radiation. Finally, projections for LHC measurements through the end of Run III are presented.

  5. Uncertainties in nuclear transition matrix elements of neutrinoless ββ decay

    SciTech Connect

    Rath, P. K.

    2013-12-30

    To estimate the uncertainties associated with the nuclear transition matrix elements M{sup (K)} (K=0ν/0N) for the 0{sup +} → 0{sup +} transitions of electron and positron emitting modes of the neutrinoless ββ decay, a statistical analysis has been performed by calculating sets of eight (twelve) different nuclear transition matrix elements M{sup (K)} in the PHFB model by employing four different parameterizations of a Hamiltonian with pairing plus multipolar effective two-body interaction and two (three) different parameterizations of Jastrow short range correlations. The averages in conjunction with their standard deviations provide an estimate of the uncertainties associated the nuclear transition matrix elements M{sup (K)} calculated within the PHFB model, the maximum of which turn out to be 13% and 19% owing to the exchange of light and heavy Majorana neutrinos, respectively.

  6. Large-scale All-electron Density Functional Theory Calculations using Enriched Finite Element Method

    NASA Astrophysics Data System (ADS)

    Kanungo, Bikash; Gavini, Vikram

    We present a computationally efficient method to perform large-scale all-electron density functional theory calculations by enriching the Lagrange polynomial basis in classical finite element (FE) discretization with atom-centered numerical basis functions, which are obtained from the solutions of the Kohn-Sham (KS) problem for single atoms. We term these atom-centered numerical basis functions as enrichment functions. The integrals involved in the construction of the discrete KS Hamiltonian and overlap matrix are computed using an adaptive quadrature grid based on gradients in the enrichment functions. Further, we propose an efficient scheme to invert the overlap matrix by exploiting its LDL factorization and employing spectral finite elements along with Gauss-Lobatto quadrature rules. Finally, we use a Chebyshev polynomial based acceleration technique to compute the occupied eigenspace in each self-consistent iteration. We demonstrate the accuracy, efficiency and scalability of the proposed method on various metallic and insulating benchmark systems, with systems ranging in the order of 10,000 electrons. We observe a 50-100 fold reduction in the overall computational time when compared to classical FE calculations while being commensurate with the desired chemical accuracy. We acknowledge the support of NSF (Grant No. 1053145) and ARO (Grant No. W911NF-15-1-0158) in conducting this work.

  7. Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units.

    PubMed

    Cawkwell, M J; Sanville, E J; Mniszewski, S M; Niklasson, Anders M N

    2012-11-13

    The self-consistent solution of a Schrödinger-like equation for the density matrix is a critical and computationally demanding step in quantum-based models of interatomic bonding. This step was tackled historically via the diagonalization of the Hamiltonian. We have investigated the performance and accuracy of the second-order spectral projection (SP2) algorithm for the computation of the density matrix via a recursive expansion of the Fermi operator in a series of generalized matrix-matrix multiplications. We demonstrate that owing to its simplicity, the SP2 algorithm [Niklasson, A. M. N. Phys. Rev. B2002, 66, 155115] is exceptionally well suited to implementation on graphics processing units (GPUs). The performance in double and single precision arithmetic of a hybrid GPU/central processing unit (CPU) and full GPU implementation of the SP2 algorithm exceed those of a CPU-only implementation of the SP2 algorithm and traditional matrix diagonalization when the dimensions of the matrices exceed about 2000 × 2000. Padding schemes for arrays allocated in the GPU memory that optimize the performance of the CUBLAS implementations of the level 3 BLAS DGEMM and SGEMM subroutines for generalized matrix-matrix multiplications are described in detail. The analysis of the relative performance of the hybrid CPU/GPU and full GPU implementations indicate that the transfer of arrays between the GPU and CPU constitutes only a small fraction of the total computation time. The errors measured in the self-consistent density matrices computed using the SP2 algorithm are generally smaller than those measured in matrices computed via diagonalization. Furthermore, the errors in the density matrices computed using the SP2 algorithm do not exhibit any dependence of system size, whereas the errors increase linearly with the number of orbitals when diagonalization is employed.

  8. B(s) 0-mixing matrix elements from lattice QCD for the Standard Model and beyond

    NASA Astrophysics Data System (ADS)

    Bazavov, A.; Bernard, C.; Bouchard, C. M.; Chang, C. C.; DeTar, C.; Du, Daping; El-Khadra, A. X.; Freeland, E. D.; Gámiz, E.; Gottlieb, Steven; Heller, U. M.; Kronfeld, A. S.; Laiho, J.; Mackenzie, P. B.; Neil, E. T.; Simone, J.; Sugar, R.; Toussaint, D.; Van de Water, R. S.; Zhou, Ran; Fermilab Lattice; MILC Collaborations

    2016-06-01

    We calculate—for the first time in three-flavor lattice QCD—the hadronic matrix elements of all five local operators that contribute to neutral B0- and Bs-meson mixing in and beyond the Standard Model. We present a complete error budget for each matrix element and also provide the full set of correlations among the matrix elements. We also present the corresponding bag parameters and their correlations, as well as specific combinations of the mixing matrix elements that enter the expression for the neutral B -meson width difference. We obtain the most precise determination to date of the SU(3)-breaking ratio ξ =1.206 (18 )(6 ), where the second error stems from the omission of charm-sea quarks, while the first encompasses all other uncertainties. The threefold reduction in total uncertainty, relative to the 2013 Flavor Lattice Averaging Group results, tightens the constraint from B mixing on the Cabibbo-Kobayashi-Maskawa (CKM) unitarity triangle. Our calculation employs gauge-field ensembles generated by the MILC Collaboration with four lattice spacings and pion masses close to the physical value. We use the asqtad-improved staggered action for the light-valence quarks and the Fermilab method for the bottom quark. We use heavy-light meson chiral perturbation theory modified to include lattice-spacing effects to extrapolate the five matrix elements to the physical point. We combine our results with experimental measurements of the neutral B -meson oscillation frequencies to determine the CKM matrix elements |Vt d|=8.00 (34 )(8 )×10-3, |Vt s|=39.0 (1.2 )(0.4 )×10-3, and |Vt d/Vt s|=0.2052 (31 )(10 ), which differ from CKM-unitarity expectations by about 2 σ . These results and others from flavor-changing-neutral currents point towards an emerging tension between weak processes that are mediated at the loop and tree levels.

  9. Correlation functions of scattering matrix elements in microwave cavities with strong absorption

    NASA Astrophysics Data System (ADS)

    Schäfer, R.; Gorin, T.; Seligman, T. H.; Stöckmann, H.-J.

    2003-03-01

    The scattering matrix was measured for microwave cavities with two antennae. It was analysed in the regime of overlapping resonances. The theoretical description in terms of a statistical scattering matrix and the rescaled Breit-Wigner approximation has been applied to this regime. The experimental results for the auto-correlation function show that the absorption in the cavity walls yields an exponential decay. This behaviour can only be modelled using a large number of weakly coupled channels. In comparison to the auto-correlation functions, the cross-correlation functions of the diagonal S-matrix elements display a more pronounced difference between regular and chaotic systems.

  10. Calculation of radiative corrections to E1 matrix elements in the neutral alkali metals

    SciTech Connect

    Sapirstein, J.; Cheng, K.T.

    2005-02-01

    Radiative corrections to E1 matrix elements for ns-np transitions in the alkali-metal atoms lithium through francium are evaluated. They are found to be small for the lighter alkali metals but significantly larger for the heavier alkali metals, and in the case of cesium much larger than the experimental accuracy. The relation of the matrix element calculation to a recent decay rate calculation for hydrogenic ions is discussed, and application of the method to parity nonconservation in cesium is described.

  11. Generalization of the Mulliken-Hush treatment for the calculation of electron transfer matrix elements

    NASA Astrophysics Data System (ADS)

    Cave, Robert J.; Newton, Marshall D.

    1996-01-01

    A new method for the calculation of the electronic coupling matrix element for electron transfer processes is introduced and results for several systems are presented. The method can be applied to ground and excited state systems and can be used in cases where several states interact strongly. Within the set of states chosen it is a non-perturbative treatment, and can be implemented using quantities obtained solely in terms of the adiabatic states. Several applications based on quantum chemical calculations are briefly presented. Finally, since quantities for adiabatic states are the only input to the method, it can also be used with purely experimental data to estimate electron transfer matrix elements.

  12. Matrix elements for type 1 unitary irreducible representations of the Lie superalgebra gl(m|n)

    SciTech Connect

    Gould, Mark D.; Isaac, Phillip S.; Werry, Jason L.

    2014-01-15

    Using our recent results on eigenvalues of invariants associated to the Lie superalgebra gl(m|n), we use characteristic identities to derive explicit matrix element formulae for all gl(m|n) generators, particularly non-elementary generators, on finite dimensional type 1 unitary irreducible representations. We compare our results with existing works that deal with only subsets of the class of type 1 unitary representations, all of which only present explicit matrix elements for elementary generators. Our work therefore provides an important extension to existing methods, and thus highlights the strength of our techniques which exploit the characteristic identities.

  13. Hard photon production and matrix-element parton-shower merging

    SciTech Connect

    Hoeche, Stefan; Schumann, Steffen; Siegert, Frank

    2010-02-01

    We present a Monte Carlo approach to prompt-photon production, where photons and QCD partons are treated democratically. The photon fragmentation function is modeled by an interleaved QCD+QED parton shower. This known technique is improved by including higher-order real-emission matrix elements. To this end, we extend a recently proposed algorithm for merging matrix elements and truncated parton showers. We exemplify the quality of the Monte Carlo predictions by comparing them to measurements of the photon fragmentation function at LEP and to measurements of prompt photon and diphoton production from the Tevatron experiments.

  14. Phase space localization and matrix element distributions in systems with mixed classical phase space.

    PubMed

    Mehlig, B; Müller, K; Eckhardt, B

    1999-05-01

    We consider distributions of diagonal matrix elements for smooth observables in systems whose classical phase space has a mixture of chaotic and nearly integrable regions. The quantum distributions agree very well with distributions obtained from classical trajectory segments whose length is the Heisenberg time. Non-Gaussian wings in the distributions can be linked to classical trapping in certain parts of phase space, sometimes connected to islands, but also to regions separated by other barriers to transport. Thus classical deviations from ergodicity are quantitatively reflected in quantum matrix elements. The relation to scars is discussed.

  15. Kinetic equations for a density matrix describing nonlinear effects in spectral line wings

    SciTech Connect

    Parkhomenko, A. I. Shalagin, A. M.

    2011-11-15

    Kinetic quantum equations are derived for a density matrix with collision integrals describing nonlinear effects in spectra line wings. These equations take into account the earlier established inequality of the spectral densities of Einstein coefficients for absorption and stimulated radiation emission by a two-level quantum system in the far wing of a spectral line in the case of frequent collisions. The relationship of the absorption and stimulated emission probabilities with the characteristics of radiation and an elementary scattering event is found.

  16. Graph-based simulation of quantum computation in the density matrix representation

    NASA Astrophysics Data System (ADS)

    Viamontes, George F.; Markov, Igor L.; Hayes, John P.

    2004-08-01

    Quantum-mechanical phenomena are playing an increasing role in information processing, as transistor sizes approach the nanometer level, and quantum circuits and data encoding methods appear in the securest forms of communication. Simulating such phenomena efficiently is exceedingly difficult because of the vast size of the quantum state space involved. A major complication is caused by errors (noise) due to unwanted interactions between the quantum states and the environment. Consequently, simulating quantum circuits and their associated errors using the density matrix representation is potentially significant in many applications, but is well beyond the computational abilities of most classical simulation techniques in both time and memory resources. The size of a density matrix grows exponentially with the number of qubits simulated, rendering array-based simulation techniques that explicitly store the density matrix intractable. In this work, we propose a new technique aimed at efficiently simulating quantum circuits that are subject to errors. In particular, we describe new graph-based algorithms implemented in the simulator QuIDDPro/D. While previously reported graph-based simulators operate in terms of the state-vector representation, these new algorithms use the density matrix representation. To gauge the improvements offered by QuIDDPro/D, we compare its simulation performance with an optimized array-based simulator called QCSim. Empirical results, generated by both simulators on a set of quantum circuit benchmarks involving error correction, reversible logic, communication, and quantum search, show that the graph-based approach far outperforms the array-based approach.

  17. Comparative study and prediction of DNA fragments associated with various elements of the nuclear matrix.

    PubMed

    Glazko, G V; Rogozin, I B; Glazkov, M V

    2001-02-16

    Scaffold/matrix-associated region (S/MAR) sequences are DNA regions that are attached to the nuclear matrix, and participate in many cellular processes. The nuclear matrix is a complex structure consisting of various elements. In this paper we compared frequencies of simple nucleotide motifs in S/MAR sequences and in sequences extracted directly from various nuclear matrix elements, such as nuclear lamina, cores of rosette-like structures, synaptonemal complex. Multivariate linear discriminant analysis revealed significant differences between these sequences. Based on this result we have developed a program, ChrClass (Win/NT version, ftp.bionet.nsc.ru/pub/biology/chrclass/chrclass.zip), for the prediction of the regions associated with various elements of the nuclear matrix in a query sequence. Subsequently, several test samples were analyzed by using two S/MAR prediction programs (a ChrClass and MAR-Finder) and a simple MRS criterion (S/MAR recognition signature) indicating the presence of S/MARs. Some overlap between the predictions of all MAR prediction tools has been found. Simultaneous use of the ChrClass, MRS criterion and MAR-Finder programs may help to obtain a more clearcut picture of S/MAR distribution in a query sequence. In general, our results suggest that the proportion of missed S/MARs is lower for ChrClass, whereas the proportion of wrong S/MARs is lower for MAR-Finder and MRS.

  18. Analysis of the segmented contraction of basis functions using density matrix theory.

    PubMed

    Custodio, Rogério; Gomes, André Severo Pereira; Sensato, Fabrício Ronil; Trevas, Júlio Murilo Dos Santos

    2006-11-30

    A particular formulation based on density matrix (DM) theory at the Hartree-Fock level of theory and the description of the atomic orbitals as integral transforms is introduced. This formulation leads to a continuous representation of the density matrices as functions of a generator coordinate and to the possibility of plotting either the continuous or discrete density matrices as functions of the exponents of primitive Gaussian basis functions. The analysis of these diagrams provides useful information allowing: (a) the determination of the most important primitives for a given orbital, (b) the core-valence separation, and (c) support for the development of contracted basis sets by the segmented method.

  19. Electronic quasiparticles in the quantum dimer model: Density matrix renormalization group results

    NASA Astrophysics Data System (ADS)

    Lee, Junhyun; Sachdev, Subir; White, Steven R.

    2016-09-01

    We study a recently proposed quantum dimer model for the pseudogap metal state of the cuprates. The model contains bosonic dimers, representing a spin-singlet valence bond between a pair of electrons, and fermionic dimers, representing a quasiparticle with spin-1/2 and charge +e . By density matrix renormalization group calculations on a long but finite cylinder, we obtain the ground-state density distribution of the fermionic dimers for a number of different total densities. From the Friedel oscillations at open boundaries, we deduce that the Fermi surface consists of small hole pockets near (π /2 ,π /2 ) , and this feature persists up to a doping density of 1/16. We also compute the entanglement entropy and find that it closely matches the sum of the entanglement entropies of a critical boson and a low density of free fermions. Our results support the existence of a fractionalized Fermi liquid in this model.

  20. Effect of element density on the NASTRAN calculated mechanical and thermal stresses of a spar

    NASA Technical Reports Server (NTRS)

    Jenkins, J. M.

    1979-01-01

    A NASTRAN model of a spar was examined to determine the sensitivity of calculated axial thermal stresses and bending stresses to changes in element density of the model. The thermal stresses calculated with three different element densities resulted in drastically differing values. The position of the constraint also significantly affected the value of the calculated thermal stresses. Mechanical stresses calculated from an applied loading were insensitive to element density.

  1. Automated evaluation of matrix elements between contracted wavefunctions: A Mathematica version of the FRODO program

    NASA Astrophysics Data System (ADS)

    Angeli, C.; Cimiraglia, R.

    2013-02-01

    A symbolic program performing the Formal Reduction of Density Operators (FRODO), formerly developed in the MuPAD computer algebra system with the purpose of evaluating the matrix elements of the electronic Hamiltonian between internally contracted functions in a complete active space (CAS) scheme, has been rewritten in Mathematica. New version : A program summaryProgram title: FRODO Catalogue identifier: ADV Y _v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVY_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3878 No. of bytes in distributed program, including test data, etc.: 170729 Distribution format: tar.gz Programming language: Mathematica Computer: Any computer on which the Mathematica computer algebra system can be installed Operating system: Linux Classification: 5 Catalogue identifier of previous version: ADV Y _v1_0 Journal reference of previous version: Comput. Phys. Comm. 171(2005)63 Does the new version supersede the previous version?: No Nature of problem. In order to improve on the CAS-SCF wavefunction one can resort to multireference perturbation theory or configuration interaction based on internally contracted functions (ICFs) which are obtained by application of the excitation operators to the reference CAS-SCF wavefunction. The previous formulation of such matrix elements in the MuPAD computer algebra system, has been rewritten using Mathematica. Solution method: The method adopted consists in successively eliminating all occurrences of inactive orbital indices (core and virtual) from the products of excitation operators which appear in the definition of the ICFs and in the electronic Hamiltonian expressed in the second quantization formalism. Reasons for new version: Some years ago we published in this journal a couple of papers [1, 2

  2. Automated evaluation of matrix elements between contracted wavefunctions: A Mathematica version of the FRODO program

    NASA Astrophysics Data System (ADS)

    Angeli, C.; Cimiraglia, R.

    2013-02-01

    A symbolic program performing the Formal Reduction of Density Operators (FRODO), formerly developed in the MuPAD computer algebra system with the purpose of evaluating the matrix elements of the electronic Hamiltonian between internally contracted functions in a complete active space (CAS) scheme, has been rewritten in Mathematica. New version : A program summaryProgram title: FRODO Catalogue identifier: ADV Y _v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVY_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3878 No. of bytes in distributed program, including test data, etc.: 170729 Distribution format: tar.gz Programming language: Mathematica Computer: Any computer on which the Mathematica computer algebra system can be installed Operating system: Linux Classification: 5 Catalogue identifier of previous version: ADV Y _v1_0 Journal reference of previous version: Comput. Phys. Comm. 171(2005)63 Does the new version supersede the previous version?: No Nature of problem. In order to improve on the CAS-SCF wavefunction one can resort to multireference perturbation theory or configuration interaction based on internally contracted functions (ICFs) which are obtained by application of the excitation operators to the reference CAS-SCF wavefunction. The previous formulation of such matrix elements in the MuPAD computer algebra system, has been rewritten using Mathematica. Solution method: The method adopted consists in successively eliminating all occurrences of inactive orbital indices (core and virtual) from the products of excitation operators which appear in the definition of the ICFs and in the electronic Hamiltonian expressed in the second quantization formalism. Reasons for new version: Some years ago we published in this journal a couple of papers [1, 2

  3. Matrix-Assisted Plasma Atomization Emission Spectrometry for Surface Sampling Elemental Analysis

    PubMed Central

    Yuan, Xin; Zhan, Xuefang; Li, Xuemei; Zhao, Zhongjun; Duan, Yixiang

    2016-01-01

    An innovative technology has been developed involving a simple and sensitive optical spectrometric method termed matrix-assisted plasma atomization emission spectrometry (MAPAES) for surface sampling elemental analysis using a piece of filter paper (FP) for sample introduction. MAPAES was carried out by direct interaction of the plasma tail plume with the matrix surface. The FP absorbs energy from the plasma source and releases combustion heating to the analytes originally present on its surface, thus to promote the atomization and excitation process. The matrix-assisted plasma atomization excitation phenomenon was observed for multiple elements. The FP matrix served as the partial energy producer and also the sample substrate to adsorb sample solution. Qualitative and quantitative determinations of metal ions were achieved by atomic emission measurements for elements Ba, Cu, Eu, In, Mn, Ni, Rh and Y. The detection limits were down to pg level with linear correlation coefficients better than 0.99. The proposed MAPAES provides a new way for atomic spectrometry which offers advantages of fast analysis speed, little sample consumption, less sample pretreatment, small size, and cost-effective. PMID:26762972

  4. Matrix-Assisted Plasma Atomization Emission Spectrometry for Surface Sampling Elemental Analysis

    NASA Astrophysics Data System (ADS)

    Yuan, Xin; Zhan, Xuefang; Li, Xuemei; Zhao, Zhongjun; Duan, Yixiang

    2016-01-01

    An innovative technology has been developed involving a simple and sensitive optical spectrometric method termed matrix-assisted plasma atomization emission spectrometry (MAPAES) for surface sampling elemental analysis using a piece of filter paper (FP) for sample introduction. MAPAES was carried out by direct interaction of the plasma tail plume with the matrix surface. The FP absorbs energy from the plasma source and releases combustion heating to the analytes originally present on its surface, thus to promote the atomization and excitation process. The matrix-assisted plasma atomization excitation phenomenon was observed for multiple elements. The FP matrix served as the partial energy producer and also the sample substrate to adsorb sample solution. Qualitative and quantitative determinations of metal ions were achieved by atomic emission measurements for elements Ba, Cu, Eu, In, Mn, Ni, Rh and Y. The detection limits were down to pg level with linear correlation coefficients better than 0.99. The proposed MAPAES provides a new way for atomic spectrometry which offers advantages of fast analysis speed, little sample consumption, less sample pretreatment, small size, and cost-effective.

  5. Matrix-Assisted Plasma Atomization Emission Spectrometry for Surface Sampling Elemental Analysis.

    PubMed

    Yuan, Xin; Zhan, Xuefang; Li, Xuemei; Zhao, Zhongjun; Duan, Yixiang

    2016-01-01

    An innovative technology has been developed involving a simple and sensitive optical spectrometric method termed matrix-assisted plasma atomization emission spectrometry (MAPAES) for surface sampling elemental analysis using a piece of filter paper (FP) for sample introduction. MAPAES was carried out by direct interaction of the plasma tail plume with the matrix surface. The FP absorbs energy from the plasma source and releases combustion heating to the analytes originally present on its surface, thus to promote the atomization and excitation process. The matrix-assisted plasma atomization excitation phenomenon was observed for multiple elements. The FP matrix served as the partial energy producer and also the sample substrate to adsorb sample solution. Qualitative and quantitative determinations of metal ions were achieved by atomic emission measurements for elements Ba, Cu, Eu, In, Mn, Ni, Rh and Y. The detection limits were down to pg level with linear correlation coefficients better than 0.99. The proposed MAPAES provides a new way for atomic spectrometry which offers advantages of fast analysis speed, little sample consumption, less sample pretreatment, small size, and cost-effective. PMID:26762972

  6. Momentum density and spatial form of correlated density matrix in model two-electron atoms with harmonic confinement

    SciTech Connect

    Akbari, Ali; Rubio, Angel; March, Norman H.

    2007-09-15

    The detailed nature of the correlated first-order density matrix for the model atoms in the title for arbitrary interparticle interaction u(r{sub 12}) is studied. One representation with contracted information is first explored by constructing the momentum density {rho}(p) in terms of the wave function of the relative motion, say {psi}{sub R}(r{sub 12}), which naturally depends on the choice of u(r{sub 12}). For u(r{sub 12})=e{sup 2}/r{sub 12}, the so-called Hookean atom, and for the inverse square law u(r{sub 12})={lambda}/r{sub 12}{sup 2}, plots are presented of the above density {rho}(p) in momentum space. The correlated kinetic energy is recovered from averaging p{sup 2}/2m, m denoting the electron mass, with respect to {rho}(p). The second method developed is in coordinate space and expands the density matrix {gamma}(r{sub 1},r{sub 2}) in Legendre polynomials, using relative coordinate r{sub 1}-r{sub 2}, center-of-mass coordinate (r{sub 1}+r{sub 2})/2 and the angle, {theta} say, between these two vectors. For the Moshinsky atom in which u(r{sub 12})=(1/2)kr{sub 12}{sup 2} only the s term (l=0) contributes to the Legendre polynomial expansion. The specific example we present of the inverse square law model is shown to be characterized by the low-order terms (s+d) of the Legendre expansion. The Wigner function is finally calculated analytically for both Moshinsky and inverse square law models.

  7. Momentum density and spatial form of correlated density matrix in model two-electron atoms with harmonic confinement

    NASA Astrophysics Data System (ADS)

    Akbari, Ali; March, Norman H.; Rubio, Angel

    2007-09-01

    The detailed nature of the correlated first-order density matrix for the model atoms in the title for arbitrary interparticle interaction u(r12) is studied. One representation with contracted information is first explored by constructing the momentum density ρ(p) in terms of the wave function of the relative motion, say ΨR(r12) , which naturally depends on the choice of u(r12) . For u(r12)=e2/r12 , the so-called Hookean atom, and for the inverse square law u(r12)=λ/r122 , plots are presented of the above density ρ(p) in momentum space. The correlated kinetic energy is recovered from averaging p2/2m , m denoting the electron mass, with respect to ρ(p) . The second method developed is in coordinate space and expands the density matrix γ(r1,r2) in Legendre polynomials, using relative coordinate r1-r2 , center-of-mass coordinate (r1+r2)/2 and the angle, θ say, between these two vectors. For the Moshinsky atom in which u(r12)=(1)/(2)kr122 only the s term (l=0) contributes to the Legendre polynomial expansion. The specific example we present of the inverse square law model is shown to be characterized by the low-order terms (s+d) of the Legendre expansion. The Wigner function is finally calculated analytically for both Moshinsky and inverse square law models.

  8. Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

    SciTech Connect

    Roemelt, Michael

    2015-07-28

    Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.

  9. SevenOperators, a Mathematica script for harmonic oscillator nuclear matrix elements arising in semileptonic electroweak interactions

    NASA Astrophysics Data System (ADS)

    Haxton, Wick; Lunardini, Cecilia

    2008-09-01

    Semi-leptonic electroweak interactions in nuclei—such as β decay, μ capture, charged- and neutral-current neutrino reactions, and electron scattering—are described by a set of multipole operators carrying definite parity and angular momentum, obtained by projection from the underlying nuclear charge and three-current operators. If these nuclear operators are approximated by their one-body forms and expanded in the nucleon velocity through order |p→|/M, where p→ and M are the nucleon momentum and mass, a set of seven multipole operators is obtained. Nuclear structure calculations are often performed in a basis of Slater determinants formed from harmonic oscillator orbitals, a choice that allows translational invariance to be preserved. Harmonic-oscillator single-particle matrix elements of the multipole operators can be evaluated analytically and expressed in terms of finite polynomials in q, where q is the magnitude of the three-momentum transfer. While results for such matrix elements are available in tabular form, with certain restriction on quantum numbers, the task of determining the analytic form of a response function can still be quite tedious, requiring the folding of the tabulated matrix elements with the nuclear density matrix, and subsequent algebra to evaluate products of operators. Here we provide a Mathematica script for generating these matrix elements, which will allow users to carry out all such calculations by symbolic manipulation. This will eliminate the errors that may accompany hand calculations and speed the calculation of electroweak nuclear cross sections and rates. We illustrate the use of the new script by calculating the cross sections for charged- and neutral-current neutrino scattering in 12C. Program summaryProgram title: SevenOperators Catalogue identifier: AEAY_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAY_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland

  10. Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search

    NASA Astrophysics Data System (ADS)

    Liang, Wenkel; Isborn, Christine M.; Li, Xiaosong

    2009-11-01

    The calculation of doubly excited states is one of the major problems plaguing the modern day excited state workhorse methodology of linear response time dependent Hartree-Fock (TDHF) and density function theory (TDDFT). We have previously shown that the use of a resonantly tuned field within real-time TDHF and TDDFT is able to simultaneously excite both the α and β electrons to achieve the two-electron excited states of minimal basis H2 and HeH+ [C. M. Isborn and X. Li, J. Chem. Phys. 129, 204107 (2008)]. We now extend this method to many electron systems with the use of our Car-Parrinello density matrix search (CP-DMS) with a first-principles fictitious mass method for wave function optimization [X. Li, C. L. Moss, W. Liang, and Y. Feng, J. Chem. Phys. 130, 234115 (2009)]. Real-time TDHF/TDDFT is used during the application of the laser field perturbation, driving the electron density toward the doubly excited state. The CP-DMS method then converges the density to the nearest stationary state. We present these stationary state doubly excited state energies and properties at the HF and DFT levels for H2, HeH+, lithium hydride, ethylene, and butadiene.

  11. Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory.

    PubMed

    Yanai, Takeshi; Kurashige, Yuki; Neuscamman, Eric; Chan, Garnet Kin-Lic

    2010-01-14

    We describe the joint application of the density matrix renormalization group and canonical transformation theory to multireference quantum chemistry. The density matrix renormalization group provides the ability to describe static correlation in large active spaces, while the canonical transformation theory provides a high-order description of the dynamic correlation effects. We demonstrate the joint theory in two benchmark systems designed to test the dynamic and static correlation capabilities of the methods, namely, (i) total correlation energies in long polyenes and (ii) the isomerization curve of the [Cu(2)O(2)](2+) core. The largest complete active spaces and atomic orbital basis sets treated by the joint DMRG-CT theory in these systems correspond to a (24e,24o) active space and 268 atomic orbitals in the polyenes and a (28e,32o) active space and 278 atomic orbitals in [Cu(2)O(2)](2+). PMID:20095661

  12. Conditions for Describing Triplet States in Reduced Density Matrix Functional Theory.

    PubMed

    Theophilou, Iris; Lathiotakis, Nektarios N; Helbig, Nicole

    2016-06-14

    We consider necessary conditions for the one-body reduced density matrix (1RDM) to correspond to a triplet wave function of a two-electron system. The conditions concern the occupation numbers and are different for the high spin projections, Sz = ±1, and the Sz = 0 projection. Hence, they can be used to test if an approximate 1RDM functional yields the same energies for both projections. We employ these conditions in reduced density matrix functional theory calculations for the triplet excitations of two-electron systems. In addition, we propose that these conditions can be used in the calculation of triplet states of systems with more than two electrons by restricting the active space. We assess this procedure in calculations for a few atomic and molecular systems. We show that the quality of the optimal 1RDMs improves by applying the conditions in all the cases we studied. PMID:27171683

  13. $$B^0_{(s)}$$-mixing matrix elements from lattice QCD for the Standard Model and beyond

    DOE PAGES

    Bazavov, A.; Bernard, C.; Bouchard, C. M.; Chang, C. C.; DeTar, C.; Du, Daping; El-Khadra, A. X.; Freeland, E. D.; Gamiz, E.; Gottlieb, Steven; et al

    2016-06-28

    We calculate—for the first time in three-flavor lattice QCD—the hadronic matrix elements of all five local operators that contribute to neutral B0- and Bs-meson mixing in and beyond the Standard Model. We present a complete error budget for each matrix element and also provide the full set of correlations among the matrix elements. We also present the corresponding bag parameters and their correlations, as well as specific combinations of the mixing matrix elements that enter the expression for the neutral B-meson width difference. We obtain the most precise determination to date of the SU(3)-breaking ratio ξ=1.206(18)(6), where the second errormore » stems from the omission of charm-sea quarks, while the first encompasses all other uncertainties. The threefold reduction in total uncertainty, relative to the 2013 Flavor Lattice Averaging Group results, tightens the constraint from B mixing on the Cabibbo-Kobayashi-Maskawa (CKM) unitarity triangle. Our calculation employs gauge-field ensembles generated by the MILC Collaboration with four lattice spacings and pion masses close to the physical value. We use the asqtad-improved staggered action for the light-valence quarks and the Fermilab method for the bottom quark. We use heavy-light meson chiral perturbation theory modified to include lattice-spacing effects to extrapolate the five matrix elements to the physical point. We combine our results with experimental measurements of the neutral B-meson oscillation frequencies to determine the CKM matrix elements |Vtd| = 8.00(34)(8)×10-3, |Vts| = 39.0(1.2)(0.4)×10-3, and |Vtd/Vts| = 0.2052(31)(10), which differ from CKM-unitarity expectations by about 2σ. In addition, these results and others from flavor-changing-neutral currents point towards an emerging tension between weak processes that are mediated at the loop and tree levels.« less

  14. Density-matrix method applied to mode coupling in lenslike fibers

    NASA Astrophysics Data System (ADS)

    Maeda, K.; Hamasaki, J.

    1980-04-01

    Mode conversion due to random refractive-index fluctuations of a lossless multimode waveguide is considered. An equation of motion for an average density matrix, which describes wave phenomena in statistically identical waveguides is derived. This equation includes the coupled power equation given by Marcuse, and also describes evolution of correlations between propagating modes. Using this equation, mode-conversion characteristics among degenerate modes in a lenslike fiber are obtained for several correlation lengths and variances of the refractive-index fluctuations.

  15. Matrix density effects on the mechanical properties of SiC/RBSN composites

    NASA Technical Reports Server (NTRS)

    Bhatt, Ramakrishna T.; Kiser, James D.

    1990-01-01

    The room temperature mechanical properties were measured for SiC fiber reinforced reaction-bonded silicon nitride composites (SiC/RBSN) of different densities. The composites consisted of approx. 30 vol percent uniaxially aligned 142 micron diameter SiC fibers (Textron SCS-6) in a reaction-bonded Si3N4 matrix. The composite density was varied by changing the consolidation pressure during RBSN processing and by hot isostatically pressing the SiC/RBSN composites. Results indicate that as the consolidation pressure was increased from 27 to 138 MPa, the average pore size of the nitrided composites decreased from 0.04 to 0.02 microns and the composite density increased from 2.07 to 2.45 gm/cc. Nonetheless, these improvements resulted in only small increases in the first matrix cracking stress, primary elastic modulus, and ultimate tensile strength values of the composites. In contrast, HIP consolidation of SiC/RBSN resulted in a fully dense material whose first matrix cracking stress and elastic modulus were approx. 15 and 50 percent higher, respectively, and ultimate tensile strength values were approx. 40 percent lower than those for unHIPed SiC/RBSN composites. The modulus behavior for all specimens can be explained by simple rule-of-mixture theory. Also, the loss in ultimate strength for the HIPed composites appears to be related to a degradation in fiber strength at the HIP temperature. However, the density effect on matrix fracture strength was much less than would be expected based on typical monolithic Si3N4 behavior, suggesting that composite theory is indeed operating. Possible practical implications of these observations are discussed.

  16. Derivation of the density matrix of a single photon produced in parametric down-conversion

    SciTech Connect

    Kolenderski, Piotr; Wasilewski, Wojciech

    2009-07-15

    We discuss an effective numerical method of density matrix determination of fiber coupled single photon generated in process of spontaneous parametric down conversion in type I noncollinear configuration. The presented theory has been successfully applied in case of source utilized to demonstrate the experimental characterization of spectral state of single photon, what was reported in Wasilewski, Kolenderski, and Frankowski [Phys. Rev. Lett. 99, 123601 (2007)].

  17. Density-matrix formalism for the photoion-electron entanglement in atomic photoionization

    SciTech Connect

    Radtke, T.; Fritzsche, S.; Surzhykov, A.

    2006-09-15

    The density-matrix theory, based on Dirac's relativistic equation, is applied for studying the entanglement between the photoelectron and residual ion in the course of the photoionization of atoms and ions. In particular, emphasis is placed on deriving the final-state density matrix of the overall system 'photoion+electron', including interelectronic effects and the higher multipoles of the radiation field. This final-state density matrix enables one immediately to analyze the change of entanglement as a function of the energy, angle and the polarization of the incoming light. Detailed computations have been carried out for the 5s photoionization of neutral strontium, leading to a photoion in a 5s {sup 2}S J{sub f}=1/2 level. It is found that the photoion-electron entanglement decreases significantly near the ionization threshold and that, in general, it depends on both the photon energy and angle. The possibility to extract photoion-electron pairs with a well-defined degree of entanglement may have far-reaching consequences for quantum information and elsewhere.

  18. Floquet topological systems in the vicinity of level crossings: Reservoir induced coherence of the Floquet density matrix and steady-state entropy production

    NASA Astrophysics Data System (ADS)

    Dehghani, Hossein; Mitra, Aditi

    Results are presented for a Floquet topological system for the case where the separation between quasi-energy levels becomes small, and in particular, comparable to the coupling strength to an external reservoir. For this case, even at steady-state, the reduced density matrix in the Floquet basis has non-zero off-diagonal elements, with the strength of the off-diagonal elements increasing as one approaches the level crossings. The steady-state reduced density matrix has oscillations at integer multiples of the periodic drive, and a Fourier decomposition allows the extraction of the occupation of the Floquet quasi-energy levels, which also depends on the coupling to the reservoir. The lack of detailed balance is quantified in terms of an entropy production rate. Supported by US Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-SC0010821.

  19. Matrix elements of intraband transitions in quantum dot intermediate band solar cells: the influence of quantum dot presence on the extended-state electron wave-functions

    NASA Astrophysics Data System (ADS)

    Nozawa, Tomohiro; Arakawa, Yasuhiko

    2014-04-01

    The intraband transitions which are essential for quantum dot intermediate band solar cells (QD IBSCs) are theoretically investigated by estimating the matrix elements from a ground bound state, which is often regarded as an intermediate band (IB), to conduction band (CB) states for a structure with a quantum dot (QD) embedded in a matrix (a QD/matrix structure). We have found that the QD pushes away the electron envelope functions (probability densities) from the QD region in almost all quantum states above the matrix CB minimum. As a result, the matrix elements of the intraband transitions in the QD/matrix structure are largely reduced, compared to those calculated assuming the envelope functions of free electrons (i.e., plane-wave envelope functions) in a matrix structure as the final states of the intraband transitions. The result indicates the strong influence of the QD itself on the intraband transitions from the IB to the CB states in QD IBSC devices. This work will help in better understanding the problem of the intraband transitions and give new insight, that is, engineering of quantum states is indispensable for the realization of QD IBSCs with high solar energy conversion efficiencies.

  20. Maple code for the calculation of the matrix elements of the Boltzmann collision operators for mixtures

    NASA Astrophysics Data System (ADS)

    Shizgal, Bernie D.; Dridi, Raouf

    2010-09-01

    A Maple code is provided which is used to compute the matrix elements of the collision operators in the Boltzmann equation for arbitrary differential elastic collision cross section. The present paper describes an efficient method for the calculation of the matrix elements of the collision operators in the Sonine basis set. The method employs the generating functions for these polynomials. The transport properties of gaseous mixtures of atoms and/or ions are generally determined from solutions of the Boltzmann equation. The solution of the Boltzmann equation for the velocity distribution functions requires a representation of the integral collision operators defined by the differential cross sections describing collisions between pairs of particles. Many applications have considered either the simple hard sphere cross section or the cross section corresponding to the inverse fourth power of the inter-particle distance ("Maxwell molecules"). There are a few applications where realistic quantum mechanical cross sections have been used. The basis set of Sonine (or Laguerre) polynomials is the basis set of choice used to represent the distribution functions. The Maple code provided is used to express the matrix elements of the collision operators in terms of a finite sum of the omega integrals of transport theory and defined by the differential cross section. Thus the matrix representations of the collision operators are applicable to arbitrary interaction potentials. Program summaryProgram title: MCBC Catalogue identifier: AEGJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGJ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 2422 No. of bytes in distributed program, including test data, etc.: 48 653 Distribution format: tar.gz Programming language: Maple

  1. Study of matrix crack-tilted fiber bundle interaction using caustics and finite element method.

    PubMed

    Hao, Wenfeng; Zhu, Jianguo; Zhu, Qi; Yuan, Yanan

    2016-02-01

    In this work, the interaction between the matrix crack and a tilted fiber bundle was investigated via caustics and the finite element method (FEM). First, the caustic patterns at the crack tip with different distances from the tilted fiber were obtained and the stress intensity factors were extracted from the geometry of the caustic patterns. Subsequently, the shielding effect of the fiber bundle in front of the crack tip was analyzed. Furthermore, the interaction between the matrix crack and the broken fiber bundle was discussed. Finally, a finite element simulation was carried out using ABAQUS to verify the experimental results. The results demonstrate that the stress intensity factors extracted from caustic experiments are in excellent agreement with the data calculated by FEM. PMID:26931836

  2. Study of matrix crack-tilted fiber bundle interaction using caustics and finite element method

    NASA Astrophysics Data System (ADS)

    Hao, Wenfeng; Zhu, Jianguo; Zhu, Qi; Yuan, Yanan

    2016-02-01

    In this work, the interaction between the matrix crack and a tilted fiber bundle was investigated via caustics and the finite element method (FEM). First, the caustic patterns at the crack tip with different distances from the tilted fiber were obtained and the stress intensity factors were extracted from the geometry of the caustic patterns. Subsequently, the shielding effect of the fiber bundle in front of the crack tip was analyzed. Furthermore, the interaction between the matrix crack and the broken fiber bundle was discussed. Finally, a finite element simulation was carried out using ABAQUS to verify the experimental results. The results demonstrate that the stress intensity factors extracted from caustic experiments are in excellent agreement with the data calculated by FEM.

  3. Calculation of reflection matrix elements of a grating for growing evanescent waves.

    SciTech Connect

    Kumar, V.; Kim, K.-J.; Accelerator Systems Division

    2006-01-01

    Reflection matrix elements of a grating play an important role in the study of Smith-Purcell (SP) free-electron lasers (FELs). Especially, the matrix element R00, which couples the incident co-propagating evanescent wave to the reflected co-propagating evanescent wave, is important for evaluation of the gain of an SP-FEL system [1]. We present a calculation of R00for rectangular grating and study its frequency dependence for a given phase velocity of incident wave. For the numerical calculation, we use the modal expansion method and extend it to include waves having slowly varying amplitude. The singularity of R00is studied in some detail and we find that it is possible to get a simple formula for the location of the singularity if we choose the eigenmodes of the groove as a basis set as done by Andrews et al. [2].

  4. Shell-model analysis of the 136Xe double beta decay nuclear matrix elements.

    PubMed

    Horoi, M; Brown, B A

    2013-05-31

    Neutrinoless double beta decay, if observed, could distinguish whether the neutrino is a Dirac or a Majorana particle, and it could be used to determine the absolute scale of the neutrino masses. 136Xe is one of the most promising candidates for observing this rare event. However, until recently there were no positive results for the allowed and less rare two-neutrino double beta decay mode. The small nuclear matrix element associated with the long half-life represents a challenge for nuclear structure models used for its calculation. We report a new shell-model analysis of the two-neutrino double beta decay of 136Xe, which takes into account all relevant nuclear orbitals necessary to fully describe the associated Gamow-Teller strength. We further use the new model to analyze the main contributions to the neutrinoless double beta decay matrix element, and show that they are also diminished.

  5. Nuclear matrix elements for 0{nu}{beta}{beta} decay with improved short-range correlations

    SciTech Connect

    Kortelainen, M.; Suhonen, J.

    2007-10-12

    Nuclear matrix elements for the neutrinoless double beta minus (0{nu}{beta}{sup -}{beta}{sup -}) decays of all interesting (nearly) spherical nuclei are calculated for the light-neutrino exchange mechanism by using the proton-neutron quasiparticle random-phase approximation (pnQRPA) with a realistic nucleon-nucleon force. The finite size of a nucleon, the higher-order terms of nucleonic weak currents, and the nucleon-nucleon short-range correlations (s.r.c) are taken into account. The s.r.c. are computed by the use of the unitary correlation operator method (UCOM), superior to the traditional Jastrow method. The UCOM computed matrix elements turn out to be considerably larger than the Jastrow computed ones.

  6. Short-distance matrix elements for $D$-meson mixing for 2+1 lattice QCD

    SciTech Connect

    Chang, Chia Cheng

    2015-01-01

    We study the short-distance hadronic matrix elements for D-meson mixing with partially quenched Nf = 2+1 lattice QCD. We use a large set of the MIMD Lattice Computation Collaboration's gauge configurations with a2 tadpole-improved staggered sea quarks and tadpole-improved Lüscher-Weisz gluons. We use the a2 tadpole-improved action for valence light quarks and the Sheikoleslami-Wohlert action with the Fermilab interpretation for the valence charm quark. Our calculation covers the complete set of five operators needed to constrain new physics models for D-meson mixing. We match our matrix elements to the MS-NDR scheme evaluated at 3 GeV. We report values for the Beneke-Buchalla-Greub-Lenz-Nierste choice of evanescent operators.

  7. Addressable test matrix for measuring analog transfer characteristics of test elements used for integrated process control and device evaluation

    NASA Technical Reports Server (NTRS)

    Buehler, Martin G. (Inventor)

    1988-01-01

    A set of addressable test structures, each of which uses addressing schemes to access individual elements of the structure in a matrix, is used to test the quality of a wafer before integrated circuits produced thereon are diced, packaged and subjected to final testing. The electrical characteristic of each element is checked and compared to the electrical characteristic of all other like elements in the matrix. The effectiveness of the addressable test matrix is in readily analyzing the electrical characteristics of the test elements and in providing diagnostic information.

  8. Lidar investigations of hydrosols: notes on the determination of scattering matrix elements.

    PubMed

    Reuter, R

    1982-10-15

    The feasibility of lidar remote sensing of marine particulate matter is discussed. An evaluation of the elements of the scattering matrix requires a bistatic configuration of the instrument. The influence of the rough water surface transmission on the lidar signal is investigated. It is shown that, when using circular polarized laser light, two signals can be obtained without interference of the surface waves. These signals render characteristic signatures concerning the nature of hydrosols.

  9. Useful extremum principle for the variational calculation of matrix elements. II

    NASA Technical Reports Server (NTRS)

    Gerjuoy, E.; Rosenberg, L.; Spruch, L.

    1975-01-01

    Recent work (Gerjuoy et al., 1974) on variational principles for diagonal bound state matrix elements of arbitrary Hermitian operators is extended. In particular, it is shown that the previously derived minimum principle for the trial auxiliary function appearing in such variational principles can be constructed using a modified Hamiltonian possessing not heretofore recognized positive definite properties. Thus there is at least one alternative to the particular modified Hamiltonian on which the results of Gerjuoy et al. (1974) originally were based.

  10. An improved method for extracting matrix elements from lattice three-point functions

    SciTech Connect

    C. Aubin, K. Orginos

    2011-12-01

    The extraction of matrix elements from baryon three-point functions is complicated by the fact that the signal-to-noise drops rapidly as a function of time. Using a previously discussed method to improve the signal-to-noise for lattice two-point functions, we use this technique to do so for lattice three-point functions, using electromagnetic form factors for the nucleon and Delta as an example.

  11. Two functions of the density matrix and their relation to the chemical bond

    NASA Astrophysics Data System (ADS)

    Schmider, Hartmut L.; Becke, Axel D.

    2002-02-01

    We examine and compare two previously introduced functions of the one-particle density matrix that are suitable to represent its off-diagonal structure in a condensed form and that have illustrative connections to the nature of the chemical bond. One of them, the Localized-Orbital Locator (LOL) [J. Molec. Struct. (THEOCHEM) 527, 51 (2000)], is based only on the noninteracting kinetic-energy density τ and the charge density ρ at a point, and gives an intuitive measure of the relative speed of electrons in its vicinity. Alternatively, LOL focuses on regions that are dominated by single localized orbitals. The other one, the Parity Function P [J. Chem. Phys. 105, 11134 (1996)], is a section through the Wigner phase-space function at zero momentum, and contains information about the phase of the interference of atomiclike orbital contributions from bound centers. In this paper, we discuss the way in which these functions condense information in the density matrix, and illustrate on a variety of examples of unusual chemical bonds how they can help to understand the nature of "covalence."

  12. Density hysteresis of heavy water confined in a nanoporous silica matrix

    PubMed Central

    Zhang, Yang; Faraone, Antonio; Kamitakahara, William A.; Liu, Kao-Hsiang; Mou, Chung-Yuan; Leão, Juscelino B.; Chang, Sung; Chen, Sow-Hsin

    2011-01-01

    A neutron scattering technique was developed to measure the density of heavy water confined in a nanoporous silica matrix in a temperature-pressure range, from 300 to 130 K and from 1 to 2,900 bars, where bulk water will crystalize. We observed a prominent hysteresis phenomenon in the measured density profiles between warming and cooling scans above 1,000 bars. We interpret this hysteresis phenomenon as support (although not a proof) of the hypothetical existence of a first-order liquid–liquid phase transition of water that would exist in the macroscopic system if crystallization could be avoided in the relevant phase region. Moreover, the density data we obtained for the confined heavy water under these conditions are valuable to large communities in biology and earth and planetary sciences interested in phenomena in which nanometer-sized water layers are involved. PMID:21746898

  13. Density hysteresis of heavy water confined in a nanoporous silica matrix

    SciTech Connect

    Zhang, Yang; Faraone, Antonio; Kamitakahara, William; Liu, Kao-Hsiang; Mou, Chung-Yuan; Leao, Juscelino B; Chang, Sung C; Chen, Sow-hsin H

    2011-01-01

    A neutron scattering technique was developed to measure the density of heavy water confined in a nanoporous silica matrix in a temperature-pressure range, from 300 to 130 K and from 1 to 2,900 bars, where bulk water will crystalize. We observed a prominent hysteresis phenomenon in the measured density profiles between warming and cooling scans above 1,000 bars. We inter- pret this hysteresis phenomenon as support (although not a proof) of the hypothetical existence of a first-order liquid liquid phase transition of water that would exist in the macroscopic system if crystallization could be avoided in the relevant phase region. Moreover, the density data we obtained for the confined heavy water under these conditions are valuable to large communities in biology and earth and planetary sciences interested in phenomena in which nanometer-sized water layers are involved.

  14. Urinary stones as a novel matrix for human biomonitoring of toxic and essential elements.

    PubMed

    Kuta, J; Smetanová, S; Benová, D; Kořistková, T; Machát, J

    2016-02-01

    Monitoring of body burden of toxic elements is usually based on analysis of concentration of particular elements in blood, urine and/or hair. Analysis of these matrices, however, predominantly reflects short- or medium-term exposure to trace elements or pollutants. In this work, urinary stones were investigated as a matrix for monitoring long-term exposure to toxic and essential elements. A total of 431 samples of urinary calculi were subjected to mineralogical and elemental analysis by infrared spectroscopy and inductively coupled plasma mass spectrometry. The effect of mineralogical composition of the stones and other parameters such as sex, age and geographical location on contents of trace and minor elements is presented. Our results demonstrate the applicability of such approach and confirm that the analysis of urinary calculi can be helpful in providing complementary information on human exposure to trace metals and their excretion. Analysis of whewellite stones (calcium oxalate monohydrate) with content of phosphorus <0.6 % has been proved to be a promising tool for biomonitoring of trace and minor elements.

  15. Extending the range of real time density matrix renormalization group simulations

    NASA Astrophysics Data System (ADS)

    Kennes, D. M.; Karrasch, C.

    2016-03-01

    We discuss a few simple modifications to time-dependent density matrix renormalization group (DMRG) algorithms which allow to access larger time scales. We specifically aim at beginners and present practical aspects of how to implement these modifications within any standard matrix product state (MPS) based formulation of the method. Most importantly, we show how to 'combine' the Schrödinger and Heisenberg time evolutions of arbitrary pure states | ψ > and operators A in the evaluation of ψ(t) = < ψ | A(t) | ψ > . This includes quantum quenches. The generalization to (non-)thermal mixed state dynamics ρ(t) =Tr [ ρA(t) ] induced by an initial density matrix ρ is straightforward. In the context of linear response (ground state or finite temperature T > 0) correlation functions, one can extend the simulation time by a factor of two by 'exploiting time translation invariance', which is efficiently implementable within MPS DMRG. We present a simple analytic argument for why a recently-introduced disentangler succeeds in reducing the effort of time-dependent simulations at T > 0. Finally, we advocate the python programming language as an elegant option for beginners to set up a DMRG code.

  16. Efficient parallel linear scaling construction of the density matrix for Born-Oppenheimer molecular dynamics.

    PubMed

    Mniszewski, S M; Cawkwell, M J; Wall, M E; Mohd-Yusof, J; Bock, N; Germann, T C; Niklasson, A M N

    2015-10-13

    We present an algorithm for the calculation of the density matrix that for insulators scales linearly with system size and parallelizes efficiently on multicore, shared memory platforms with small and controllable numerical errors. The algorithm is based on an implementation of the second-order spectral projection (SP2) algorithm [ Niklasson, A. M. N. Phys. Rev. B 2002 , 66 , 155115 ] in sparse matrix algebra with the ELLPACK-R data format. We illustrate the performance of the algorithm within self-consistent tight binding theory by total energy calculations of gas phase poly(ethylene) molecules and periodic liquid water systems containing up to 15,000 atoms on up to 16 CPU cores. We consider algorithm-specific performance aspects, such as local vs nonlocal memory access and the degree of matrix sparsity. Comparisons to sparse matrix algebra implementations using off-the-shelf libraries on multicore CPUs, graphics processing units (GPUs), and the Intel many integrated core (MIC) architecture are also presented. The accuracy and stability of the algorithm are illustrated with long duration Born-Oppenheimer molecular dynamics simulations of 1000 water molecules and a 303 atom Trp cage protein solvated by 2682 water molecules.

  17. Efficient parallel linear scaling construction of the density matrix for Born-Oppenheimer molecular dynamics.

    PubMed

    Mniszewski, S M; Cawkwell, M J; Wall, M E; Mohd-Yusof, J; Bock, N; Germann, T C; Niklasson, A M N

    2015-10-13

    We present an algorithm for the calculation of the density matrix that for insulators scales linearly with system size and parallelizes efficiently on multicore, shared memory platforms with small and controllable numerical errors. The algorithm is based on an implementation of the second-order spectral projection (SP2) algorithm [ Niklasson, A. M. N. Phys. Rev. B 2002 , 66 , 155115 ] in sparse matrix algebra with the ELLPACK-R data format. We illustrate the performance of the algorithm within self-consistent tight binding theory by total energy calculations of gas phase poly(ethylene) molecules and periodic liquid water systems containing up to 15,000 atoms on up to 16 CPU cores. We consider algorithm-specific performance aspects, such as local vs nonlocal memory access and the degree of matrix sparsity. Comparisons to sparse matrix algebra implementations using off-the-shelf libraries on multicore CPUs, graphics processing units (GPUs), and the Intel many integrated core (MIC) architecture are also presented. The accuracy and stability of the algorithm are illustrated with long duration Born-Oppenheimer molecular dynamics simulations of 1000 water molecules and a 303 atom Trp cage protein solvated by 2682 water molecules. PMID:26574255

  18. Internal one-particle density matrix for Bose-Einstein condensates with finite number of particles in a harmonic potential

    SciTech Connect

    Yamada, Taiichi; Funaki, Yasuro; Horiuchi, Hisashi; Roepke, Gerd; Schuck, Peter; Tohsaki, Akihiro

    2009-05-15

    Investigations on the internal one-particle density matrix in the case of Bose-Einstein condensates with a finite number (N) of particles in a harmonic potential are performed. We solve the eigenvalue problem of the Pethick-Pitaevskii-type internal density matrix and find a fragmented condensate. On the contrary the condensate Jacobi-type internal density matrix gives complete condensation into a single state. The internal one-particle density matrix is, therefore, shown to be different in general for different choices of the internal coordinate system. We propose two physically motivated criteria for the choice of the adequate coordinate systems that give us a unique answer for the internal one-particle density matrix. One criterion is that in the infinite particle number limit (N={infinity}) the internal one-particle density matrix should have the same eigenvalues and eigenfunctions as those of the corresponding ideal Bose-Einstein condensate in the laboratory frame. The other criterion is that the coordinate of the internal one-particle density matrix should be orthogonal to the remaining (N-2) internal coordinates, though the (N-2) coordinates, in general, do not need to be mutually orthogonal. This second criterion is shown to imply the first criterion. It is shown that the internal Jacobi coordinate system satisfies these two criteria while the internal coordinate system adopted by Pethick and Pitaevskii for the construction of the internal one-particle density matrix does not. It is demonstrated that these two criteria uniquely determine the internal one-particle density matrix that is identical to that calculated with the Jacobi coordinates. The relevance of this work concerning {alpha}-particle condensates in nuclei, as well as bosonic atoms in traps, is pointed out.

  19. A Data Matrix Method for Improving the Quantification of Element Percentages of SEM/EDX Analysis

    NASA Technical Reports Server (NTRS)

    Lane, John

    2009-01-01

    A simple 2D M N matrix involving sample preparation enables the microanalyst to peer below the noise floor of element percentages reported by the SEM/EDX (scanning electron microscopy/ energy dispersive x-ray) analysis, thus yielding more meaningful data. Using the example of a 2 3 sample set, there are M = 2 concentration levels of the original mix under test: 10 percent ilmenite (90 percent silica) and 20 percent ilmenite (80 percent silica). For each of these M samples, N = 3 separate SEM/EDX samples were drawn. In this test, ilmenite is the element of interest. By plotting the linear trend of the M sample s known concentration versus the average of the N samples, a much higher resolution of elemental analysis can be performed. The resulting trend also shows how the noise is affecting the data, and at what point (of smaller concentrations) is it impractical to try to extract any further useful data.

  20. Computation of the Density Matrix in Electronic Structure Theory in Parallel on Multiple Graphics Processing Units.

    PubMed

    Cawkwell, M J; Wood, M A; Niklasson, Anders M N; Mniszewski, S M

    2014-12-01

    The algorithm developed in Cawkwell, M. J. et al. J. Chem. Theory Comput. 2012 , 8 , 4094 for the computation of the density matrix in electronic structure theory on a graphics processing unit (GPU) using the second-order spectral projection (SP2) method [ Niklasson, A. M. N. Phys. Rev. B 2002 , 66 , 155115 ] has been efficiently parallelized over multiple GPUs on a single compute node. The parallel implementation provides significant speed-ups with respect to the single GPU version with no loss of accuracy. The performance and accuracy of the parallel GPU-based algorithm is compared with the performance of the SP2 algorithm and traditional matrix diagonalization methods on a multicore central processing unit (CPU).

  1. Single element of the matrix source of negative hydrogen ions: Measurements of the extracted currents combined with diagnostics.

    PubMed

    Yordanov, D; Lishev, St; Shivarova, A

    2016-02-01

    Combining measurements of the extracted currents with probe and laser-photodetachment diagnostics, the study is an extension of recent tests of factors and gas-discharge conditions stimulating the extraction of volume produced negative ions. The experiment is in a single element of a rf source with the design of a matrix of small-radius inductively driven discharges. The results are for the electron and negative-ion densities, for the plasma potential and for the electronegativity in the vicinity of the plasma electrode as well as for the currents of the extracted negative ions and electrons. The plasma-electrode bias and the rf power have been varied. Necessity of a high bias to the plasma electrode and stable linear increase of the extracted currents with the rf power are the main conclusions.

  2. Performance of the density matrix functional theory in the quantum theory of atoms in molecules.

    PubMed

    García-Revilla, Marco; Francisco, E; Costales, A; Martín Pendás, A

    2012-02-01

    The generalization to arbitrary molecular geometries of the energetic partitioning provided by the atomic virial theorem of the quantum theory of atoms in molecules (QTAIM) leads to an exact and chemically intuitive energy partitioning scheme, the interacting quantum atoms (IQA) approach, that depends on the availability of second-order reduced density matrices (2-RDMs). This work explores the performance of this approach in particular and of the QTAIM in general with approximate 2-RDMs obtained from the density matrix functional theory (DMFT), which rests on the natural expansion (natural orbitals and their corresponding occupation numbers) of the first-order reduced density matrix (1-RDM). A number of these functionals have been implemented in the promolden code and used to perform QTAIM and IQA analyses on several representative molecules and model chemical reactions. Total energies, covalent intra- and interbasin exchange-correlation interactions, as well as localization and delocalization indices have been determined with these functionals from 1-RDMs obtained at different levels of theory. Results are compared to the values computed from the exact 2-RDMs, whenever possible.

  3. Performance of the density matrix functional theory in the quantum theory of atoms in molecules.

    PubMed

    García-Revilla, Marco; Francisco, E; Costales, A; Martín Pendás, A

    2012-02-01

    The generalization to arbitrary molecular geometries of the energetic partitioning provided by the atomic virial theorem of the quantum theory of atoms in molecules (QTAIM) leads to an exact and chemically intuitive energy partitioning scheme, the interacting quantum atoms (IQA) approach, that depends on the availability of second-order reduced density matrices (2-RDMs). This work explores the performance of this approach in particular and of the QTAIM in general with approximate 2-RDMs obtained from the density matrix functional theory (DMFT), which rests on the natural expansion (natural orbitals and their corresponding occupation numbers) of the first-order reduced density matrix (1-RDM). A number of these functionals have been implemented in the promolden code and used to perform QTAIM and IQA analyses on several representative molecules and model chemical reactions. Total energies, covalent intra- and interbasin exchange-correlation interactions, as well as localization and delocalization indices have been determined with these functionals from 1-RDMs obtained at different levels of theory. Results are compared to the values computed from the exact 2-RDMs, whenever possible. PMID:21943031

  4. Evaluation of Solid Modeling Software for Finite Element Analysis of Woven Ceramic Matrix Composites

    NASA Technical Reports Server (NTRS)

    Nemeth, Noel N.; Mital, Subodh; Lang, Jerry

    2010-01-01

    Three computer programs, used for the purpose of generating 3-D finite element models of the Repeating Unit Cell (RUC) of a textile, were examined for suitability to model woven Ceramic Matrix Composites (CMCs). The programs evaluated were the open-source available TexGen, the commercially available WiseTex, and the proprietary Composite Material Evaluator (COMATE). A five-harness-satin (5HS) weave for a melt-infiltrated (MI) silicon carbide matrix and silicon carbide fiber was selected as an example problem and the programs were tested for their ability to generate a finite element model of the RUC. The programs were also evaluated for ease-of-use and capability, particularly for the capability to introduce various defect types such as porosity, ply shifting, and nesting of a laminate. Overall, it was found that TexGen and WiseTex were useful for generating solid models of the tow geometry; however, there was a lack of consistency in generating well-conditioned finite element meshes of the tows and matrix. TexGen and WiseTex were both capable of allowing collective and individual shifting of tows within a ply and WiseTex also had a ply nesting capability. TexGen and WiseTex were sufficiently userfriendly and both included a Graphical User Interface (GUI). COMATE was satisfactory in generating a 5HS finite element mesh of an idealized weave geometry but COMATE lacked a GUI and was limited to only 5HS and 8HS weaves compared to the larger amount of weave selections available with TexGen and WiseTex.

  5. Density matrix treatment of non-adiabatic photoinduced electron transfer at a semiconductor surface.

    PubMed

    Micha, David A

    2012-12-14

    Photoinduced electron transfer at a nanostructured surface leads to localized transitions and involves three different types of non-adiabatic couplings: vertical electronic transitions induced by light absorption emission, coupling of electronic states by the momentum of atomic motions, and their coupling due to interactions with electronic density fluctuations and vibrational motions in the substrate. These phenomena are described in a unified way by a reduced density matrix (RDM) satisfying an equation of motion that contains dissipative rates. The RDM treatment is used here to distinguish non-adiabatic phenomena that are localized from those due to interaction with a medium. The fast decay of localized state populations due to electronic density fluctuations in the medium has been treated within the Lindblad formulation of rates. The formulation is developed introducing vibronic states constructed from electron orbitals available from density functional calculations, and from vibrational states describing local atomic displacements. Related ab initio molecular dynamics calculations have provided diabatic momentum couplings between excited electronic states. This has been done in detail for an indirect photoexcitation mechanism of the surface Ag(3)Si(111):H, which leads to long lasting electronic charge separation. The resulting coupled density matrix equations are solved numerically to obtain the population of the final charge-separated state as it changes over time, for several values of the diabatic momentum coupling. New insight and unexpected results are presented here which can be understood in terms of photoinduced non-adiabatic transitions involving many vibronic states. It is found that the population of long lasting charge separation states is larger for smaller momentum coupling, and that their population grows faster for smaller coupling.

  6. On the possibility to measure 0{nu}{beta}{beta}-decay nuclear matrix element for {sup 48}Ca

    SciTech Connect

    Rodin, Vadim

    2011-12-16

    As shown in Ref. [2], the Fermi part M{sub F}{sup 0{nu}} of the total 0{nu}{beta}{beta}-decay nuclear matrix element M{sup 0{nu}} can be related to the single Fermi transition matrix element between the isobaric analog state (IAS) of the ground state of the initial nucleus and the ground state of the final nucleus. The latter matrix element could be measured in charge-exchange reactions. Here we discuss a possibility of such a measurement for {sup 48}Ca and estimate the cross-section of the reaction {sup 48}Ti(n,p){sup 48}Sc(IAS).

  7. Model independent analysis of gluonic pole matrix elements and universality of transverse-momentum-dependent fragmentation functions

    SciTech Connect

    Gamberg, L. P.; Mukherjee, A.; Mulders, P. J.

    2011-04-01

    Gluonic pole matrix elements explain the appearance of single spin asymmetries (SSA) in high-energy scattering processes. They involve a combination of operators which are odd under time reversal (T-odd). Such matrix elements appear in principle both for parton distribution functions and parton fragmentation functions. We show that for parton fragmentation functions, these gluonic pole matrix elements vanish as a consequence of the analytic structure of scattering amplitudes in quantum chromodynamics. This result is important in the study of the universality of transverse-momentum-dependent (TMD) fragmentation functions.

  8. Eigenvalue density of linear stochastic dynamical systems: A random matrix approach

    NASA Astrophysics Data System (ADS)

    Adhikari, S.; Pastur, L.; Lytova, A.; Du Bois, J.

    2012-02-01

    Eigenvalue problems play an important role in the dynamic analysis of engineering systems modeled using the theory of linear structural mechanics. When uncertainties are considered, the eigenvalue problem becomes a random eigenvalue problem. In this paper the density of the eigenvalues of a discretized continuous system with uncertainty is discussed by considering the model where the system matrices are the Wishart random matrices. An analytical expression involving the Stieltjes transform is derived for the density of the eigenvalues when the dimension of the corresponding random matrix becomes asymptotically large. The mean matrices and the dispersion parameters associated with the mass and stiffness matrices are necessary to obtain the density of the eigenvalues in the frameworks of the proposed approach. The applicability of a simple eigenvalue density function, known as the Marenko-Pastur (MP) density, is investigated. The analytical results are demonstrated by numerical examples involving a plate and the tail boom of a helicopter with uncertain properties. The new results are validated using an experiment on a vibrating plate with randomly attached spring-mass oscillators where 100 nominally identical samples are physically created and individually tested within a laboratory framework.

  9. A practical guide to density matrix embedding theory in quantum chemistry

    DOE PAGES

    Wouters, Sebastian; Jimenez-Hoyos, Carlos A.; Sun, Qiming; Chan, Garnet K.-L.

    2016-05-09

    Density matrix embedding theory (DMET) (Knizia, G.; Chan, G. K.-L. Phys. Rev. Lett. 2012, 109, 186404) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In this work, we give a practically oriented and explicit description of the numerical and theoretical formulation of DMET. We also describe in detail how to perform self-consistent DMET optimizations. Furthermore, we explore different embedding strategies with and without a self-consistency condition in hydrogen rings, beryllium rings, and a sample SN2 reaction.

  10. Self-consistent calculation of dephasing in quantum cascade structures within a density matrix method

    NASA Astrophysics Data System (ADS)

    Freeman, Will

    2016-05-01

    Dephasing in terahertz quantum cascade structures is studied within a density matrix formalism. We self-consistently calculate the pure dephasing time from the intrasubband interactions within the upper and lower lasing states. Interface roughness and ionized impurity scattering interactions are included in the calculation. Dephasing times are shown to be consistent with measured spontaneous emission spectra, and the lattice temperature dependence of the device output power is consistent with experiment. The importance of including multiple optical transitions when a lower miniband continuum is present and the resulting multi-longitudinal modes within the waveguide resonant cavity are also shown.

  11. Density-matrix operatorial solution of the non-Markovian master equation for quantum Brownian motion

    SciTech Connect

    Intravaia, F.; Maniscalco, S.; Messina, A.

    2003-04-01

    An original method to exactly solve the non-Markovian master equation describing the interaction of a single harmonic oscillator with a quantum environment in the weak-coupling limit is reported. By using a superoperatorial approach, we succeed in deriving the operatorial solution for the density matrix of the system. Our method is independent of the physical properties of the environment. We show the usefulness of our solution deriving explicit expressions for the dissipative time evolution of some observables of physical interest for the system, such as, for example, its mean energy.

  12. Magic frequencies in atom-light interaction for precision probing of the density matrix.

    PubMed

    Givon, Menachem; Margalit, Yair; Waxman, Amir; David, Tal; Groswasser, David; Japha, Yonathan; Folman, Ron

    2013-08-01

    We analyze theoretically and experimentally the existence of a magic frequency for which the absorption of a linearly polarized light beam by a vapor of alkali-metal atoms is independent of the population distribution among the Zeeman sublevels and the angle between the beam and a magnetic field. The phenomenon originates from a peculiar cancellation of the contributions of higher moments of the atomic density matrix, and is described using the Wigner-Eckart theorem and inherent properties of Clebsch-Gordan coefficients. One important application is the robust measurement of the hyperfine population.

  13. Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm

    SciTech Connect

    Parker, Shane M.; Shiozaki, Toru

    2014-12-07

    We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave functions are described by complete or restricted active-space wave functions. Numerical results are shown on a benzene pentamer and a perylene diimide trimer. It is found that the truncation errors in our method decrease almost exponentially with respect to the number of renormalization states M, allowing for numerically exact calculations (to a few μE{sub h} or less) with M = 128 in both cases. This rapid convergence is because the renormalization steps are used only for the interfragment electron correlation.

  14. Highly linear high-density vector quantiser and vector-matrix multiplier

    NASA Astrophysics Data System (ADS)

    Pedroni, V. A.

    1994-06-01

    Simplicity is a key factor in the development of high-density systems. The authors discuss a balanced, four-quadrant, fully-analogue vector-matrix multiplier (VMM) and a vector quantiser (VQ) which require very small silicon area for their implementations, while presenting high linearity, a totally flexible input dynamic range, a symmetric power consumption behaviour, and are inherently suitable for parallel operation. The circuits require only four transistors per synapse in the VMM and two in the VQ, plus two (small) refresh transistors.

  15. The calculation of generalized oscillator strength densities of Argon by using an eigenchannel R-matrix method

    NASA Astrophysics Data System (ADS)

    Gao, X.; Li, J. M.

    2012-06-01

    Understanding the detailed dynamics of electron-ion interactions is of fundamental importance to various plasma applications in the fields of astrophysics, fusion energy researches and so on. Theoretical computations should play indispensable role to satisfy needs. Using our modified R-matrix code R-Eigen, we can directly calculate the short-range scattering matrices with good analytical properties in the whole energy regions, from which we can obtain all energy levels and the related scattering cross sections with accuracies comparable with spectroscopic precision. With the corresponding high-quality eigenchannel wavefunctions, various transition matrix elements can be readily calculated, such as the generalized oscillator strength densities (GOSD). The GOSD is directly related with the high-energy electron impact excitation cross sections. In eigenchannel representation, the GOSD curves of the excited states in an eigenchannel form a surface, which is a smooth function of the momentum transfers and the excitation energies. From such smooth GOSDs, we can obtain the generalized oscillator strength of any specific excited state through multichannel quantum defect theory, e.g. infinite Rydberg(including strongly perturbed one), autoionization and continuum states. As an example, we will present our recent calculation results of Ar, which are in good agreement with available benchmark experiments.

  16. Experimental studies of nuclear matrix elements for neutrino-less ββ decays

    SciTech Connect

    Ejiri, H.

    2013-12-30

    Nuclear matrix elements M{sup 0ν} for neutrino less double beta decays (0νββ) are crucial for neutrino studies in 0νββ experiments. The neutrino mass to be studied is sensitive to M{sup 0ν}, while theoretical calculations for M{sup 0ν} are hard. Thus experimental studies of nuclear structures and single β matrix elements M{sub β} associated with 0νββ are useful to confirm and help the theoretical calculations. This reports briefly experimental methods and recent charge exchange reaction studies for M{sub β}. The single β elements for M{sup ±}(2{sup −}) associated with M{sup 0ν}(2{sup −}), which is the major component of M{sup 0ν}, are found to be reduced (quenched) much by the spin isospin correlation and the nuclear medium (non-nucleonic isobar) effect. The present result suggests that the spin isospin components of M{sup 0ν} is fairly reduced (quenched)

  17. Separability Criterion for Arbitrary Multipartite Pure State Based on the Rank of Reduced Density Matrix

    NASA Astrophysics Data System (ADS)

    Zhao, Chao; Yang, Guo-wu; Li, Xiao-yu

    2016-09-01

    Nowadays, there are plenty of separability criteria which are used to detect entanglement. Many of them are limited to apply for some cases. In this paper, we propose a separability criterion for arbitrary multipartite pure state which is based on the rank of reduced density matrix. It is proved that the rank of reduced density matrices of a multipartite state is closely related to entanglement. In fact it can be used to characterize entanglement. Our separability criterion is a necessary and sufficient condition for detecting entanglement. Furthermore, it is able to help us find the completely separable form of a multipartite pure state according to some explicit examples. Finally it demonstrates that our method are more suitable for some specific case. Our separability criterion are simple to understand and it is operational.

  18. Cell density modulates growth, extracellular matrix, and protein synthesis of cultured rat mesangial cells.

    PubMed

    Wolthuis, A; Boes, A; Grond, J

    1993-10-01

    Mesangial cell (MC) hyperplasia and accumulation of extracellular matrix are hallmarks of chronic glomerular disease. The present in vitro study examined the effects of cell density on growth, extracellular matrix formation, and protein synthesis of cultured rat MCs. A negative linear relationship was found between initial plating density and DNA synthesis per cell after 24 hours incubation in medium with 10% fetal calf serum (range: 1 x 10(3) to 7 x 10(5) MCs/2cm2, r = 0.996, P < 0.001). Enzyme-linked immunosorbent assay of the amount of fibronectin in the conditioned medium after 72 hours showed a negative relationship with increasing cell density. In contrast, the amount of cell-associated fibronectin increased to maximal values in confluent cultures, and no further increase was seen at supraconfluency. The relative collagen synthesis in the conditioned medium and cell layer--assessed by collagenase digestion after 5 hours [3H]proline pulse labeling--showed a similar pattern. Secreted collagen decreased with increasing cell density from 3.4% to 0.2% of total protein synthesis. In contrast, cell-associated collagen increased from 1.1% to 11.8% of newly synthesized protein until confluency followed by a decrease to 4.2% at supraconfluency. Specific immunoprecipitation of collagen types I, III, and IV revealed a significant (twofold) increase in collagen I synthesis per cell at confluency. Collagen III and IV synthesis was not affected by cell density. Specific protein expression in both the medium and cell layer were analyzed by two-dimensional polyacrylamide gel electrophoresis (150 to 20 kd, pI 5.0 to 7.0) after 20 hours steady-state metabolic labeling with [35S]methionine. Supraconfluent MCs displayed overexpression of 10, underexpression of four, new expression of five, and changed mobility of three different intracellular proteins. Of interest was the overexpression of two proteins (89 kd, pI 5.31 and 72 kd, pI 5.32) that were identified by immunoblotting as

  19. On- and off-resonance radiation-atom-coupling matrix elements involving extended atomic wave functions

    NASA Astrophysics Data System (ADS)

    Komninos, Yannis; Mercouris, Theodoros; Nicolaides, Cleanthes A.

    2014-01-01

    In continuation of our earlier works, we present results concerning the computation of matrix elements of the multipolar Hamiltonian (MPH) between extended wave functions that are obtained numerically. The choice of the MPH is discussed in connection with the broader issue of the form of radiation-atom (or -molecule) interaction that is appropriate for the systematic solution of various problems of matter-radiation interaction. We derive analytic formulas, in terms of the sine-integral function and spherical Bessel functions of various orders, for the cumulative radial integrals that were obtained and calculated by Komninos, Mercouris, and Nicolaides [Phys. Rev. A 71, 023410 (2005), 10.1103/PhysRevA.71.023410]. This development allows the much faster and more accurate computation of such matrix elements, a fact that enhances the efficiency with which the time-dependent Schrödinger equation is solved nonperturbatively, in the framework of the state-specific expansion approach. The formulas are applicable to the general case where a pair of orbitals with angular parts |ℓ1,m1> and |ℓ2,m2> are coupled radiatively. As a test case, we calculate the matrix elements of the electric field and of the paramagnetic operators for on- and off-resonance transitions, between hydrogenic circular states of high angular momentum, whose quantum numbers are chosen so as to satisfy electric dipole and electric quadrupole selection rules. Because of the nature of their wave function (they are nodeless and the large centrifugal barrier keeps their overwhelming part at large distances from the nucleus), the validity of the electric dipole approximation in various applications where the off-resonance couplings must be considered becomes precarious. For example, for the transition from the circular state with n = 20 to that with n = 21, for which ≈400 a.u., the dipole approximation starts to fail already at XUV wavelengths (λ <125nm).

  20. Electron-H2 Collisions Studied Using the Finite Element Z-Matrix Method

    NASA Technical Reports Server (NTRS)

    Huo, Winifred M.; Brown, David; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    We have applied the Z-matrix method, using a mixed basis of finite elements and Gaussians, to study e-H2 elastic and inelastic collisions. Special attention is paid to the quality of the basis set and the treatment of electron correlation. The calculated cross sections are invariant, to machine accuracy, with respect to the choice of parameters a, b, d, e as long as they satisfy Equation (3). However, the log derivative approach, i.e., the choice a = -e = 1, b = d = 0 appears to converge slightly faster than other choices. The cross sections agree well with previous theoretical results. Comparison will be made with available experimental data.

  1. Many-body correlations of QRPA in nuclear matrix elements of double-beta decay

    SciTech Connect

    Terasaki, J.

    2015-10-28

    We present two new ideas on the quasiparticle random-phase approximation (QRPA) approach for calculating nuclear matrix elements of double-beta decay. First, it is necessary to calculate overlaps of the QRPA states obtained on the basis of the ground states of different nuclei. We calculate this overlap using quasiboson vacua as the QRPA ground states. Second, we show that two-particle transfer paths are possible to use for the calculation under the closure approximation. A calculation is shown for {sup 150}Nd→{sup 150}Sm using these two new ideas, and their implication is discussed.

  2. Nuclear matrix elements from direct lifetime or cross-section measurements

    SciTech Connect

    Werner, V.; Cooper, N.; Hinton, M.; Ilie, G.; Radeck, D.

    2012-11-20

    The method of simultaneous lifetime and g factor measurements using a plunger device and the RDDS and TDRIV techniques is introduced. Results on lifetimes and hyperfine-interaction parameters for 2{sup +}{sub 1} states in {sup 104-108}Pd, {sup 96,98,104}Ru, and {sup 92,94}Zr, using a plunger device. Another method to obtain electromagnetic matrix elements is direct cross section measurements using NRF. The method is outlined, and some recent results on {sup 76}Se are shown.

  3. Derivation of a general expression for the momentum matrix elements within the envelope-function approximation

    NASA Astrophysics Data System (ADS)

    Szmulowicz, Frank

    1995-01-01

    A general expression for the momentum matrix elements for both intrasubband and intersubband transitions in n- or p-type doped quantum wells, wires, and dots is derived within the envelope-function approximation, in the process unifying the description of optical absorption in n- and p-type heterostructures. The derivation is nontrivially extended to the case of wave-function penetration into the barrier in a way that satisfies the principle of microscopic reversibility. The contribution of the valence-band anisotropy is shown to contribute to normal-incidence absorption in p-type heterostructures.

  4. An accurate quantum expression of the z-dipole matrix element between nearby Rydberg parabolic states and the correspondence principle

    NASA Astrophysics Data System (ADS)

    Dewangan, D. P.

    2008-01-01

    We give an exact quantum formula for the z-component of the dipole matrix element between parabolic states of a hydrogen atom in terms of the Jacobi polynomials. The formula extends the range of numerical computation to larger values of the parabolic quantum numbers for which computation from the standard textbook formula, which is in terms of the hypergeometric functions, is defined. We obtain an accurate quantum expression of the z-dipole matrix element in terms of the ordinary Bessel functions for transition between nearby Rydberg parabolic states. We derive for the first time the formula of the z-dipole matrix element of the correspondence principle method directly from the quantum expression, and in the process of derivation, clarify the nature of classical-quantum correspondence. The expressions obtained in this work solve the problem of computation of the z-dipole matrix element of hydrogen to a large extent.

  5. Leptogenesis with heavy neutrino flavours: from density matrix to Boltzmann equations

    SciTech Connect

    Blanchet, Steve; Bari, Pasquale Di; Jones, David A.; Marzola, Luca E-mail: pdb1d08@soton.ac.uk E-mail: daj1g08@soton.ac.uk

    2013-01-01

    Leptogenesis with heavy neutrino flavours is discussed within a density matrix formalism. We write the density matrix equation, describing the generation of the matter-antimatter asymmetry, for an arbitrary choice of the right-handed (RH) neutrino masses. For hierarchical RH neutrino masses lying in the fully flavoured regimes, this reduces to multiple-stage Boltzmann equations. In this case we recover and extend results previously derived within a quantum state collapse description. We confirm the generic existence of phantom terms. However, taking into account the effect of gauge interactions, we show that they are washed out at the production with a wash-out rate that is halved compared to that one acting on the total asymmetry. In the N{sub 1}-dominated scenario they cancel without contributing to the final baryon asymmetry. In other scenarios they do not in general and they have to be taken into account. We also confirm that there is a (orthogonal) component in the asymmetry produced by the heavier RH neutrinos which completely escapes the washout from the lighter RH neutrinos and show that phantom terms additionally contribute to it. The other (parallel) component is washed out with the usual exponential factor, even for weak washout. Finally, as an illustration, we study the two RH neutrino model in the light of the above findings, showing that phantom terms can contribute to the final asymmetry also in this case.

  6. A state interaction spin-orbit coupling density matrix renormalization group method.

    PubMed

    Sayfutyarova, Elvira R; Chan, Garnet Kin-Lic

    2016-06-21

    We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4](3-), determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter. PMID:27334156

  7. Density matrix perturbation theory for magneto-optical response of periodic insulators

    NASA Astrophysics Data System (ADS)

    Lebedeva, Irina; Tokatly, Ilya; Rubio, Angel

    2015-03-01

    Density matrix perturbation theory offers an ideal theoretical framework for the description of response of solids to arbitrary electromagnetic fields. In particular, it allows to consider perturbations introduced by uniform electric and magnetic fields under periodic boundary conditions, though the corresponding potentials break the translational invariance of the Hamiltonian. We have implemented the density matrix perturbation theory in the open-source Octopus code on the basis of the efficient Sternheimer approach. The procedures for responses of different order to electromagnetic fields, including electric polarizability, orbital magnetic susceptibility and magneto-optical response, have been developed and tested by comparison with the results for finite systems and for wavefunction-based perturbation theory, which is already available in the code. Additional analysis of the orbital magneto-optical response is performed on the basis of analytical models. Symmetry limitations to observation of the magneto-optical response are discussed. The financial support from the Marie Curie Fellowship PIIF-GA-2012-326435 (RespSpatDisp) is gratefully acknowledged.

  8. Sodium hydrosulfide prevents myocardial dysfunction through modulation of extracellular matrix accumulation and vascular density.

    PubMed

    Pan, Li-Long; Wang, Xian-Li; Wang, Xi-Ling; Zhu, Yi-Zhun

    2014-12-12

    The aim was to examine the role of exogenous hydrogen sulfide (H2S) on cardiac remodeling in post-myocardial infarction (MI) rats. MI was induced in rats by ligation of coronary artery. After treatment with sodium hydrosulfide (NaHS, an exogenous H2S donor, 56 μM/kg·day) for 42 days, the effects of NaHS on left ventricular morphometric features, echocardiographic parameters, heme oxygenase-1 (HO-1), matrix metalloproteinases-9 (MMP-9), type I and type III collagen, vascular endothelial growth factor (VEGF), CD34, and α-smooth muscle actin (α-SMA) in the border zone of infarct area were analyzed to elucidate the protective mechanisms of exogenous H2S on cardiac function and fibrosis. Forty-two days post MI, NaHS-treatment resulted in a decrease in myocardial fibrotic area in association with decreased levels of type I, type III collagen and MMP-9 and improved cardiac function. Meanwhile, NaHS administration significantly increased cystathionine γ-lyase (CSE), HO-1, α-SMA, and VEGF expression. This effect was accompanied by an increase in vascular density in the border zone of infarcted myocardium. Our results provided the strong evidences that exogenous H2S prevented cardiac remodeling, at least in part, through inhibition of extracellular matrix accumulation and increase in vascular density.

  9. Leptogenesis with heavy neutrino flavours: from density matrix to Boltzmann equations

    NASA Astrophysics Data System (ADS)

    Blanchet, Steve; Di Bari, Pasquale; Jones, David A.; Marzola, Luca

    2013-01-01

    Leptogenesis with heavy neutrino flavours is discussed within a density matrix formalism. We write the density matrix equation, describing the generation of the matter-antimatter asymmetry, for an arbitrary choice of the right-handed (RH) neutrino masses. For hierarchical RH neutrino masses lying in the fully flavoured regimes, this reduces to multiple-stage Boltzmann equations. In this case we recover and extend results previously derived within a quantum state collapse description. We confirm the generic existence of phantom terms. However, taking into account the effect of gauge interactions, we show that they are washed out at the production with a wash-out rate that is halved compared to that one acting on the total asymmetry. In the N1-dominated scenario they cancel without contributing to the final baryon asymmetry. In other scenarios they do not in general and they have to be taken into account. We also confirm that there is a (orthogonal) component in the asymmetry produced by the heavier RH neutrinos which completely escapes the washout from the lighter RH neutrinos and show that phantom terms additionally contribute to it. The other (parallel) component is washed out with the usual exponential factor, even for weak washout. Finally, as an illustration, we study the two RH neutrino model in the light of the above findings, showing that phantom terms can contribute to the final asymmetry also in this case.

  10. A state interaction spin-orbit coupling density matrix renormalization group method

    NASA Astrophysics Data System (ADS)

    Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

    2016-06-01

    We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4]3-, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.

  11. A state interaction spin-orbit coupling density matrix renormalization group method.

    PubMed

    Sayfutyarova, Elvira R; Chan, Garnet Kin-Lic

    2016-06-21

    We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4](3-), determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.

  12. Determination of element affinities by density fractionation of bulk coal samples

    USGS Publications Warehouse

    Querol, X.; Klika, Z.; Weiss, Z.; Finkelman, R.B.; Alastuey, A.; Juan, R.; Lopez-Soler, A.; Plana, F.; Kolker, A.; Chenery, S.R.N.

    2001-01-01

    A review has been made of the various methods of determining major and trace element affinities for different phases, both mineral and organic in coals, citing their various strengths and weaknesses. These include mathematical deconvolution of chemical analyses, direct microanalysis, sequential extraction procedures and density fractionation. A new methodology combining density fractionation with mathematical deconvolution of chemical analyses of whole coals and their density fractions has been evaluated. These coals formed part of the IEA-Coal Research project on the Modes of Occurrence of Trace Elements in Coal. Results were compared to a previously reported sequential extraction methodology and showed good agreement for most elements. For particular elements (Be, Mo, Cu, Se and REEs) in specific coals where disagreement was found, it was concluded that the occurrence of rare trace element bearing phases may account for the discrepancy, and modifications to the general procedure must be made to account for these.

  13. Multipole operators in semileptonic weak and electromagnetic interactions with nuclei. II. General single-particle matrix elements

    SciTech Connect

    Donnelly, T.W.; Haxton, W.C.

    1980-01-01

    We extend our previous harmonic oscillator analysis to a treatment of general single-particle matrix elements of the multipole operators arising in studies of semileptonic weak and electromagnetic interactions with nuclei. Together with the earlier harmonic oscillator tables the present work will allow the reader to express these general matrix elements compactly in terms of specific radial integrals, which then usually must be evaluated numerically.

  14. Measurement of the top quark mass in the lepton+jets final state with the matrix element method

    SciTech Connect

    Abazov, V.M.; Abbott, B.; Abolins, M.; Acharya, B.S.; Adams, M.; Adams, T.; Agelou, M.; Aguilo, E.; Ahn, S.H.; Ahsan, M.; Alexeev, G.D.; /Buenos Aires U. /Rio de Janeiro, CBPF /Sao Paulo, IFT /Alberta U. /Simon Fraser U. /York U., Canada /McGill U. /Hefei, CUST /Andes U., Bogota /Charles U. /Prague, Tech. U.

    2006-09-01

    We present a measurement of the top quark mass with the Matrix Element method in the lepton+jets final state. As the energy scale for calorimeter jets represents the dominant source of systematic uncertainty, the Matrix Element likelihood is extended by an additional parameter, which is defined as a global multiplicative factor applied to the standard energy scale. The top quark mass is obtained from a fit that yields the combined statistical and systematic jet energy scale uncertainty.

  15. Comparative Study of Various Algorithms for the Merging of Parton Showers and Matrix Elements in Hadronic Collisions

    SciTech Connect

    Alwall, J.; Hoche, S.; Krauss, F.; Lavesson, N.; Lonnblad, L.; Maltoni, F.; Mangano, M.L.; Moretti, M.; Papadopoulos, C.G.; Piccinini, F.; Schumann, S.; Treccani, M.; Winter, J.; Worek, M.; /SLAC /Durham U., IPPP /Lund U. /Louvain U. /CERN /Ferrara U. /INFN, Ferrara /Athens U. /INFN, Pavia /Dresden, Tech. U. /Karlsruhe U., TP /Silesia U.

    2007-06-27

    We compare different procedures for combining fixed-order tree-level matrix-element generators with parton showers. We use the case of W-production at the Tevatron and the LHC to compare different implementations of the so-called CKKW and MLM schemes using different matrix-element generators and different parton cascades. We find that although similar results are obtained in all cases, there are important differences.

  16. A Comparative Study of Collagen Matrix Density Effect on Endothelial Sprout Formation Using Experimental and Computational Approaches.

    PubMed

    Shamloo, Amir; Mohammadaliha, Negar; Heilshorn, Sarah C; Bauer, Amy L

    2016-04-01

    A thorough understanding of determining factors in angiogenesis is a necessary step to control the development of new blood vessels. Extracellular matrix density is known to have a significant influence on cellular behaviors and consequently can regulate vessel formation. The utilization of experimental platforms in combination with numerical models can be a powerful method to explore the mechanisms of new capillary sprout formation. In this study, using an integrative method, the interplay between the matrix density and angiogenesis was investigated. Owing the fact that the extracellular matrix density is a global parameter that can affect other parameters such as pore size, stiffness, cell-matrix adhesion and cross-linking, deeper understanding of the most important biomechanical or biochemical properties of the ECM causing changes in sprout morphogenesis is crucial. Here, we implemented both computational and experimental methods to analyze the mechanisms responsible for the influence of ECM density on the sprout formation that is difficult to be investigated comprehensively using each of these single methods. For this purpose, we first utilized an innovative approach to quantify the correspondence of the simulated collagen fibril density to the collagen density in the experimental part. Comparing the results of the experimental study and computational model led to some considerable achievements. First, we verified the results of the computational model using the experimental results. Then, we reported parameters such as the ratio of proliferating cells to migrating cells that was difficult to obtain from experimental study. Finally, this integrative system led to gain an understanding of the possible mechanisms responsible for the effect of ECM density on angiogenesis. The results showed that stable and long sprouts were observed at an intermediate collagen matrix density of 1.2 and 1.9 mg/ml due to a balance between the number of migrating and proliferating

  17. Spin-adapted density matrix renormalization group algorithms for quantum chemistry

    NASA Astrophysics Data System (ADS)

    Sharma, Sandeep; Chan, Garnet Kin-Lic

    2012-03-01

    We extend the spin-adapted density matrix renormalization group (DMRG) algorithm of McCulloch and Gulacsi [Europhys. Lett. 57, 852 (2002)], 10.1209/epl/i2002-00393-0 to quantum chemical Hamiltonians. This involves using a quasi-density matrix, to ensure that the renormalized DMRG states are eigenfunctions of hat{S}^2, and the Wigner-Eckart theorem, to reduce overall storage and computational costs. We argue that the spin-adapted DMRG algorithm is most advantageous for low spin states. Consequently, we also implement a singlet-embedding strategy due to Tatsuaki [Phys. Rev. E 61, 3199 (2000)], 10.1103/PhysRevE.61.3199 where we target high spin states as a component of a larger fictitious singlet system. Finally, we present an efficient algorithm to calculate one- and two-body reduced density matrices from the spin-adapted wavefunctions. We evaluate our developments with benchmark calculations on transition metal system active space models. These include the Fe2S2, [Fe2S2(SCH3)4]2-, and Cr2 systems. In the case of Fe2S2, the spin-ladder spacing is on the microHartree scale, and here we show that we can target such very closely spaced states. In [Fe2S2(SCH3)4]2-, we calculate particle and spin correlation functions, to examine the role of sulfur bridging orbitals in the electronic structure. In Cr2 we demonstrate that spin-adaptation with the Wigner-Eckart theorem and using singlet embedding can yield up to an order of magnitude increase in computational efficiency. Overall, these calculations demonstrate the potential of using spin-adaptation to extend the range of DMRG calculations in complex transition metal problems.

  18. Experimental Identification of the Transmittance Matrix for any Element of the Pulsating Gas Manifold

    NASA Astrophysics Data System (ADS)

    CYKLIS, P.

    2001-07-01

    In positive-displacement compressor manifolds there are pressure pulsations due to their cyclic operation. The analysis of pressure pulsations in the compressor manifolds is important for various reasons: they directly affect the quantity of energy required for medium compression due to dynamic pressure charging, or inversely, dynamic suppression of suction and discharge processes; they cause mechanical vibrations of compressed gas piping network, they cause aerodynamic and mechanical noise; they affect the dynamics of working valves in valve compressors, they intensify the process of heat convection in heat exchangers in the gas network. The Helmholtz model used so far, which is the basis for users, who deal with pressure pulsation damping, contains many simplifying assumptions. This is because; a straight pipe segment substitutes each element of the piping system. In many cases this model is insufficient. An attempt of the analysis of other shapes was presented in references [1-3] but only simple geometry elements were considered. In other papers [4-8] the influence of the mean flow velocity caused problems. In the presented method, on the basis of pressure pulsation measurement results, firstly a division into the forward and backward going wave is determined, then the elements of the scattering (transmittance) matrix are calculated defining the installation element. This allows introducing the correction for gas mean velocity. The results of the method using correction for the gas mean velocity have been compared with the results without correction and Helmholtz model showing better accuracy.

  19. Discrete element modeling of boudinage: Insights on rock rheology, matrix flow, and evolution of geometry

    NASA Astrophysics Data System (ADS)

    Abe, Steffen; Urai, Janos L.

    2012-01-01

    We use discrete element model simulations to model the full boudinage process from initial fracturing of intact material to post-fracture flow of material into gaps between fragments and to investigate the role which the material properties of the weak and strong layers play in this process. The models are deformed in 2D plane strain under a range of confining stresses, in coaxial bulk flow. Results show that the material properties, i.e. Mohr-Coulomb or quasi-viscous for the matrix and elastic-brittle for the competent layer, lead to the development of natural looking boudin morphologies and deformation patterns in the matrix. The details of the matrix rheology only have a minor influence on the morphology of the boudins. By varying the material properties of the competent layer between fully brittle and semi-ductile we obtain a wide range of deformation patterns ranging from pinch-and-swell structures to a variety of boudin types including drawn, shear band and straight sided torn boudins. In a number of models we observe rotation of the boudin blocks despite the applied deformation being purely coaxial. These rotations are generally related to asymmetrical (rhombic) boudin shapes. Some features observed in natural boudins such as concave block faces or the formation of veins between fragments are not modeled because pore fluids are not yet included in our model.

  20. Measurement of single top quark production at D0 using a matrix element method

    SciTech Connect

    Mitrevski, Jovan Pavle

    2007-01-01

    Until now, the top quark has only been observed produced in pairs, by the strong force. According to the standard model, it can also be produced singly, via an electroweak interaction. Top quarks produced this way provide powerful ways to test the charged-current electroweak interactions of the top quark, to measure |Vtb|, and to search for physics beyond the standard model. This thesis describes the application of the matrix element analysis technique to the search for single top quark production with the D0 detector using 0.9 fb-1 of Run II data. From a comparison of the matrix element discriminants between data and the background model, assuming a Standard Model s-channel to t-channel cross section ratio of σst = 0.44, we measure the single top quark production cross section: σ(p$\\bar{p}$ → tb + X, tqb + X) = 4.8$-1.4\\atop{+1.6}$ pb. This result has a p-value of 0.08%, corresponding to a 3.2 standard deviation Gaussian equivalent significance.

  1. Symbolic algorithms for the computation of Moshinsky brackets and nuclear matrix elements

    NASA Astrophysics Data System (ADS)

    Ursescu, D.; Tomaselli, M.; Kuehl, T.; Fritzsche, S.

    2005-12-01

    To facilitate the use of the extended nuclear shell model (NSM), a FERMI module for calculating some of its basic quantities in the framework of MAPLE is provided. The Moshinsky brackets, the matrix elements for several central and non-central interactions between nuclear two-particle states as well as their expansion in terms of Talmi integrals are easily given within a symbolic formulation. All of these quantities are available for interactive work. Program summaryTitle of program:Fermi Catalogue identifier:ADVO Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVO Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions:None Computer for which the program is designed and others on which is has been tested:All computers with a licence for the computer algebra package MAPLE [Maple is a registered trademark of Waterloo Maple Inc., produced by MapleSoft division of Waterloo Maple Inc.] Instalations:GSI-Darmstadt; University of Kassel (Germany) Operating systems or monitors under which the program has beentested: WindowsXP, Linux 2.4 Programming language used:MAPLE 8 and 9.5 from MapleSoft division of Waterloo Maple Inc. Memory required to execute with typical data:30 MB No. of lines in distributed program including test data etc.:5742 No. of bytes in distributed program including test data etc.:288 939 Distribution program:tar.gz Nature of the physical problem:In order to perform calculations within the nuclear shell model (NSM), a quick and reliable access to the nuclear matrix elements is required. These matrix elements, which arise from various types of forces among the nucleons, can be calculated using Moshinsky's transformation brackets between relative and center-of-mass coordinates [T.A. Brody, M. Moshinsky, Tables of Transformation Brackets, Monografias del Instituto de Fisica, Universidad Nacional Autonoma de Mexico, 1960] and by the proper use of the nuclear states in different coupling notations

  2. Many-body-localization transition: strong multifractality spectrum for matrix elements of local operators

    NASA Astrophysics Data System (ADS)

    Monthus, Cécile

    2016-07-01

    For short-ranged disordered quantum models in one dimension, the many-body-localization is analyzed via the adaptation to the many-body context (Serbyn et al 2015 Phys. Rev. X 5 041047) of the Thouless point of view on the Anderson transition: the question is whether a local interaction between two long chains is able to reshuffle completely the eigenstates (delocalized phase with a volume-law entanglement) or whether the hybridization between tensor states remains limited (many-body-localized phase with an area-law entanglement). The central object is thus the level of hybridization induced by the matrix elements of local operators, as compared with the difference of diagonal energies. The multifractal analysis of these matrix elements of local operators is used to analyze the corresponding statistics of resonances. Our main conclusion is that the critical point is characterized by the strong-multifractality spectrum f(0≤slant α ≤slant 2)=\\fracα{2} , well known in the context of Anderson localization in spaces of effective infinite dimensionality, where the size of the Hilbert space grows exponentially with the volume. Finally, the possibility of a delocalized non-ergodic phase near criticality is discussed.

  3. Measurement of single top quark production at D0 Using a matrix element method

    NASA Astrophysics Data System (ADS)

    Mitrevski, Jovan

    Until now, the top quark has only been observed produced in pairs, by the strong force. According to the standard model, it can also be produced singly, via an electroweak interaction. Top quarks produced this way provide powerful ways to test the charged-current electroweak interactions of the top quark, to measure |Vtb|, and to search for physics beyond the standard model. This thesis describes the application of the matrix element analysis technique to the search for single top quark production with the D0 detector using 0.9 fb-1 of Run II data. From a comparison of the matrix element discriminants between data and the background model, assuming a Standard Model s-channel to t-channel cross section ratio of sigmas/sigma t = 0.44, we measure the single top quark production cross section: spp¯→ tb+X,tqb+X=4.8+1.6-1.4 pb. This result has a p-value of 0.08%, corresponding to a 3.2 standard deviation Gaussian equivalent significance.

  4. Precision Measurement of the Neutron Twist-3 Matrix Element dn2: Probing Color Forces

    SciTech Connect

    Posik, Matthew; Flay, David; Parno, Diana; Allada, Kalyan; Armstrong, Whitney; Averett, Todd; Benmokhtar, Fatiha; Bertozzi, William; Camsonne, Alexandre; Canan, Mustafa; Cates, Gordon; Chen, Chunhua; Chen, Jian-Ping; Choi, Seonho; Chudakov, Eugene; Cusanno, Francesco; Dalton, Mark; Deconinck, Wouter; De Jager, Cornelis; Deng, Xiaoyan; Deur, Alexandre; Dutta, Chiranjib; El Fassi, Lamiaa; Franklin, Gregg; Friend, Megan; Gao, Haiyan; Garibaldi, Franco; Gilad, Shalev; Gilman, Ronald; Glamazdin, Oleksandr; Golge, Serkan; Gomez, Javier; Guo, Lei; Hansen, Jens-Ole; Higinbotham, Douglas; Holmstrom, Timothy; Huang, J; Hyde, Charles; Ibrahim Abdalla, Hassan; Jiang, Xiaodong; Jin, Ge; Katich, Joseph; Kelleher, Aidan; Kolarkar, Ameya; Korsch, Wolfgang; Kumbartzki, Gerfried; LeRose, John; Lindgren, Richard; Liyanage, Nilanga; Long, Elena; Lukhanin, Oleksandr; Mamyan, Vahe; McNulty, Dustin; Meziani, Zein-Eddine; Michaels, Robert; Mihovilovic, Miha; Moffit, Bryan; Muangma, Navaphon; Nanda, Sirish; Narayan, Amrendra; Nelyubin, Vladimir; Norum, Blaine; Nuruzzaman, nfn; Oh, Yongseok; Peng, Jen-chieh; Qian, Xin; Qiang, Yi; Rakhman, Abdurahim; Riordan, Seamus; Saha, Arunava; Sawatzky, Bradley; Hashemi Shabestari, Mitra; Shahinyan, Albert; Sirca, Simon; Solvignon-Slifer, Patricia; Subedi, Ramesh; Sulkosky, Vincent; Tobias, William; Troth, Wolfgang; Wang, Diancheng; Wang, Y; Wojtsekhowski, Bogdan; Yan, X; Yao, Huan; Ye, Yunxiu; Ye, Zhihong; Yuan, Lulin; Zhan, X; Zhang, Y; Zhang, Y -W; Zhao, Bo; Zheng, Xiaochao

    2014-07-01

    Double-spin asymmetries and absolute cross sections were measured at large Bjorken x (0.25 lte x lte 0.90), in both the deep-inelastic and resonance regions, by scattering longitudinally polarized electrons at beam energies of 4.7 and 5.9 GeV from a transversely and longitudinally polarized 3He target. In this dedicated experiment, the spin structure function g2 on 3He was determined with precision at large x, and the neutron twist-three matrix element dn2 was measured at ?Q2? of 3.21 and 4.32 GeV2/c2, with an absolute precision of about 10?5. Our results are found to be in agreement with lattice QCD calculations and resolve the disagreement found with previous data at ?Q2?= 5 GeV2/c2. Combining dn2 and a newly extracted twist-four matrix element, fn2, the average neutron color electric and magnetic forces were extracted and found to be of opposite sign and about 60 MeV/fm in magnitude.

  5. Top Quark Mass Measurement in the Lepton plus Jets Channel Using a Modified Matrix Element Method

    SciTech Connect

    Aaltonen, T.; Adelman, J.; Akimoto, T.; Alvarez Gonzalez, B.; Amerio, S.; Amidei, D.; Anastassov, A.; Annovi, A.; Antos, J.; Apollinari, G.; Apresyan, A.; /Purdue U. /Waseda U.

    2008-12-01

    The authors report a measurement of the top quark mass, m{sub t}, obtained from p{bar p} collisions at {radical}s = 1.96 TeV at the Fermilab Tevatron using the CDF II detector. They analyze a sample corresponding to an integrated luminosity of 1.9 rfb{sup -1}. They select events with an electron or muon, large missing transverse energy, and exactly four high-energy jets in the central region of the detector, at least one of which is tagged as coming from a b quark. They calculate a signal likelihood using a matrix element integration method, where the matrix element is modified by using effective propagators to take into account assumptions on event kinematics. The event likelihood is a function of m{sub t} and a parameter JES that determines in situ the calibration of the jet energies. They use a neural network discriminant to distinguish signal from background events. They also apply a cut on the peak value of each event likelihood curve to reduce the contribution of background and badly reconstructed events. Using the 318 events that pass all selection criteria, they find m{sub t} = 172.7 {+-} 1.8 (stat. + JES) {+-} 1.2(syst.) GeV/c{sup 2}.

  6. SU(3) flavor breaking in hadronic matrix elements for B-B¯ oscillations

    NASA Astrophysics Data System (ADS)

    Bernard, C.; Blum, T.; Soni, A.

    1998-07-01

    Results in the quenched approximation for SU(3) breaking ratios of the heavy-light decay constants and the ΔF=2 mixing matrix elements are reported. Using lattice simulations at 6/g2=5.7, 5.85, 6.0, and 6.3, we directly compute the mixing matrix element Mhl=. Extrapolating to the physical B meson states, B0 and B0s, we obtain Mbs/Mbd=1.76(10)+57-42 in the continuum limit. The systematic error includes the errors within the quenched approximation but not the errors of quenching. We also obtain the ratio of decay constants, fbs/fbd=1.17(2)+12-6. For the B parameters we find Bbs(2 GeV)=Bbd(2 GeV)=1.02(13); we cannot resolve the SU(3) breaking effects in this case.

  7. Structure of icosahedral quasicrystals and density-matrix functional theory for correlation effects

    NASA Astrophysics Data System (ADS)

    Hennig, Richard Georg

    In the first part of this work, the atomic and electronic structure as well as the energetics of the icosahedral TiZrNi quasicrystal and the 1/1 approximant W-TiZrNi were determined. An atomic decoration model for the quasicrystal was developed invoking similarities to the structure of the 1/1 approximant. The structure of the quasicrystal was refined using a combined approach of diffraction refinement and ab initio calculations. The ternary ground state phase diagram was calculated using density-functional calculations. It was found that the TiZrNi quasicrystal is lower in energy than the competing phases indicating that it is a ground state quasicrystal. The electronic density of states of the quasicrystals shows a pseudogap. The hydrogen site energy distribution of the approximant was calculated and it was shown that a determination of the distribution by chemical potential measurements is impossible due to its complexity and the strong temperature and concentration dependent hydrogen-hydrogen interactions. In the second part of this work a density-matrix functional for isolated impurities was developed. The density-matrix functional for the electron interaction energy, was based on two theorems proved in this work. It was shown that the second-moment approximation yields the exact ground state for a dimer molecule with arbitrary on-site and inter-site Coulomb interactions. The second-moment approximation is implemented as a variational method. By comparison to results from exact diagonalization and the Hartree-Fock method it was shown that the functional was accurate in the case of isolated impurities. The combined effect of disorder and electron interactions for the model of an Anderson impurity in a random alloy were investigated and unexpected crossover behavior in the effects of disorder and electron interactions on the spin fluctuations was found. As a first application of the second-moment approximation, the electronic structure of dangling-bond defects

  8. Validity of power functionals for a homogeneous electron gas in reduced-density-matrix-functional theory

    NASA Astrophysics Data System (ADS)

    Putaja, A.; Eich, F. G.; Baldsiefen, T.; Räsänen, E.

    2016-03-01

    Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced-density-matrix-functional theory to become a widely used method in electronic structure calculations. Here we examine the physical limits of power functionals of the form f (n ,n') =(nn')α for the scaling function in the exchange-correlation energy. To this end we obtain numerically the minimizing momentum distributions for the three- and two-dimensional homogeneous electron gas, respectively. In particular, we examine the limiting values for the power α to yield physically sound solutions that satisfy the Lieb-Oxford lower bound for the exchange-correlation energy and exclude pinned states with the condition n (k )<1 for all wave vectors k . The results refine the constraints previously obtained from trial momentum distributions. We also compute the values for α that yield the exact correlation energy and its kinetic part for both the three- and two-dimensional electron gas. In both systems, narrow regimes of validity and accuracy are found at α ≳0.6 and at rs≳10 for the density parameter, corresponding to relatively low densities.

  9. Overcoming Matrix Effects in a Complex Sample: Analysis of Multiple Elements in Multivitamins by Atomic Absorption Spectroscopy

    ERIC Educational Resources Information Center

    Arnold, Randy J.; Arndt, Brett; Blaser, Emilia; Blosser, Chris; Caulton, Dana; Chung, Won Sog; Fiorenza, Garrett; Heath, Wyatt; Jacobs, Alex; Kahng, Eunice; Koh, Eun; Le, Thao; Mandla, Kyle; McCory, Chelsey; Newman, Laura; Pithadia, Amit; Reckelhoff, Anna; Rheinhardt, Joseph; Skljarevski, Sonja; Stuart, Jordyn; Taylor, Cassie; Thomas, Scott; Tse, Kyle; Wall, Rachel; Warkentien, Chad

    2011-01-01

    A multivitamin tablet and liquid are analyzed for the elements calcium, magnesium, iron, zinc, copper, and manganese using atomic absorption spectrometry. Linear calibration and standard addition are used for all elements except calcium, allowing for an estimate of the matrix effects encountered for this complex sample. Sample preparation using…

  10. Quantum phase transition by employing trace distance along with the density matrix renormalization group

    SciTech Connect

    Luo, Da-Wei; Xu, Jing-Bo

    2015-03-15

    We use an alternative method to investigate the quantum criticality at zero and finite temperature using trace distance along with the density matrix renormalization group. It is shown that the average correlation measured by the trace distance between the system block and environment block in a DMRG sweep is able to detect the critical points of quantum phase transitions at finite temperature. As illustrative examples, we study spin-1 XXZ chains with uniaxial single-ion-type anisotropy and the Heisenberg spin chain with staggered coupling and external magnetic field. It is found that the trace distance shows discontinuity at the critical points of quantum phase transition and can be used as an indicator of QPTs.

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

    PubMed

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

    2014-10-28

    Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A 90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C20 isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids. PMID:25362285

  12. Hybrid-Space Density Matrix Renormalization Group Study of the Two-Dimensional Hubbard Model

    NASA Astrophysics Data System (ADS)

    Ehlers, Georg; Noack, Reinhard M.

    We investigate the ground state of the two-dimensional Hubbard model on a cylinder geometry at intermediate coupling and weak doping. We study properties such as the behavior of the ground-state energy, pair-field correlations, and the appearance of stripes. We find striped ground states generically, with the width of the stripes depending on the filling, the boundary conditions, and the circumference of the cylinder. Furthermore, we analyse the interplay between the different stripe configurations and the decay of the pairing correlations. Our analysis is based on a hybrid-space density matrix renormalization group (DMRG) approach, which uses a momentum-space representation in the transverse and a real-space representation in the longitudinal direction. Exploiting the transverse momentum quantum number makes significant speedup and memory savings compared to the real-space DMRG possible. In particular, we obtain computational costs that are independent of the cylinder width for fixed size of the truncated Hilbert space.

  13. Density matrix renormalization group study of triangular Kitaev-Heisenberg model

    NASA Astrophysics Data System (ADS)

    Sota, Shigetoshi; Sjinjo, Kazuya; Shirakawa, Tomonori; Tohyama, Takami; Yunoki, Seiji

    2015-03-01

    Topological insulator has been one of the most active subjects in the current condensed matter physics. For most of topological insulators electron correlations are considered to be not essential. However, in the case where electron correlations are strong, novel phases such as a spin liquid phase can emerge in competition with a spin-orbit coupling. Here, using the density matrix renormalization group method, we investigate magnetic phase of a triangular Kitaev-Heisenberg (quantum compass) model that contains a spin-orbital interaction and spin frustration in the antiferromagnetic region. The triangular Kitaev-Heisenberg model is regarded as a dual model of the honeycomb Kitaev-Heisenberg model that is usually employed to discuss A2CuO3 (A=Na, K). Systematically calculating ground state energy, entanglement entropy, entanglement spectrum, and spin-spin correlation functions, we discuss the duality between the triangular and the honeycomb Kitaev-Heisenberg model as well as the ground state magnetic phases.

  14. A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry.

    PubMed

    Wouters, Sebastian; Jiménez-Hoyos, Carlos A; Sun, Qiming; Chan, Garnet K-L

    2016-06-14

    Density matrix embedding theory (DMET) (Knizia, G.; Chan, G. K.-L. Phys. Rev. Lett. 2012, 109, 186404) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In this work, we give a practically oriented and explicit description of the numerical and theoretical formulation of DMET. We also describe in detail how to perform self-consistent DMET optimizations. We explore different embedding strategies with and without a self-consistency condition in hydrogen rings, beryllium rings, and a sample SN2 reaction. The source code for the calculations in this work can be obtained from https://github.com/sebwouters/qc-dmet .

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

    SciTech Connect

    Lathiotakis, Nektarios N.; Helbig, Nicole; Rubio, Angel

    2014-10-28

    Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A 90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C{sub 20} isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids.

  16. Low-density, high-strength intermetallic matrix composites by XD (trademark) synthesis

    NASA Technical Reports Server (NTRS)

    Kumar, K. S.; Dipietro, M. S.; Brown, S. A.; Whittenberger, J. D.

    1991-01-01

    A feasibility study was conducted to evaluate the potential of particulate composites based on low-density, L1(sub 2) trialuminide matrices for high-temperature applications. The compounds evaluated included Al22Fe3Ti8 (as a multiphase matrix), Al67Ti25Cr8, and Al66Ti25Mn9. The reinforcement consisted of TiB2 particulates. The TiB2 composites were processed by ingot and powder metallurgy techniques. Microstructural characterization and mechanical testing were performed in the hot-pressed and hot-isostatic-pressed condition. The casting were sectioned and isothermally forged into pancakes. All the materials were tested in compression as a function of temperature, and at high temperatures as a function of strain rate. The test results are discussed.

  17. Density-matrix renormalization-group study of current and activity fluctuations near nonequilibrium phase transitions.

    PubMed

    Gorissen, Mieke; Hooyberghs, Jef; Vanderzande, Carlo

    2009-02-01

    Cumulants of a fluctuating current can be obtained from a free-energy-like generating function, which for Markov processes equals the largest eigenvalue of a generalized generator. We determine this eigenvalue with the density-matrix renormalization group for stochastic systems. We calculate the variance of the current in the different phases, and at the phase transitions, of the totally asymmetric exclusion process. Our results can be described in the terms of a scaling ansatz that involves the dynamical exponent z . We also calculate the generating function of the dynamical activity (total number of configuration changes) near the absorbing-state transition of the contact process. Its scaling properties can be expressed in terms of known critical exponents. PMID:19391693

  18. A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry.

    PubMed

    Wouters, Sebastian; Jiménez-Hoyos, Carlos A; Sun, Qiming; Chan, Garnet K-L

    2016-06-14

    Density matrix embedding theory (DMET) (Knizia, G.; Chan, G. K.-L. Phys. Rev. Lett. 2012, 109, 186404) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In this work, we give a practically oriented and explicit description of the numerical and theoretical formulation of DMET. We also describe in detail how to perform self-consistent DMET optimizations. We explore different embedding strategies with and without a self-consistency condition in hydrogen rings, beryllium rings, and a sample SN2 reaction. The source code for the calculations in this work can be obtained from https://github.com/sebwouters/qc-dmet . PMID:27159268

  19. Generalized information (entanglement) entropies depending on the probability (density matrix), (modified gravity)

    NASA Astrophysics Data System (ADS)

    Obregón, Octavio; Cabo Bizet, Nana Geraldine

    2016-03-01

    Generalized information (entanglement) entropy(ies) that depend only on the probability (the density matrix) will be exhibited. It will be shown that these generalized information entropy(ies) are obtained by means of the superstatistics proposal and they correspond to generalized entanglement entropy(ies) that are at the same time a consequence of generalizing the Replica trick. Following the entropic force formulation, these generalized entropy(ies) provide a modified Newtońs law of gravitation. We discuss the difficulties to get an associated theory of gravity. Moreover, our results show corrections to the von Neumann entropy S0 that are larger than the usual UV ones and also than the corrections to the length dependent AdS3 entropy which result comparable to the UV ones. The correction terms due to the new entropy would modify the Ryu-Takayanagi identification between the CFT and the gravitational AdS3 entropies.

  20. Electrically tunable spin polarization in silicene: A multi-terminal spin density matrix approach

    NASA Astrophysics Data System (ADS)

    Chen, Son-Hsien

    2016-05-01

    Recent realized silicene field-effect transistor yields promising electronic applications. Using a multi-terminal spin density matrix approach, this paper presents an analysis of the spin polarizations in a silicene structure of the spin field-effect transistor by considering the intertwined intrinsic and Rashba spin-orbit couplings, gate voltage, Zeeman splitting, as well as disorder. Coexistence of the stagger potential and intrinsic spin-orbit coupling results in spin precession, making any in-plane polarization directions reachable by the gate voltage; specifically, the intrinsic coupling allows one to electrically adjust the in-plane components of the polarizations, while the Rashba coupling to adjust the out-of-plan polarizations. Larger electrically tunable ranges of in-plan polarizations are found in oppositely gated silicene than in the uniformly gated silicene. Polarizations in different phases behave distinguishably in weak disorder regime, while independent of the phases, stronger disorder leads to a saturation value.

  1. Symmetry-conserving purification of quantum states within the density matrix renormalization group

    NASA Astrophysics Data System (ADS)

    Nocera, A.; Alvarez, G.

    2016-01-01

    The density matrix renormalization group (DMRG) algorithm was originally designed to efficiently compute the zero-temperature or ground-state properties of one-dimensional strongly correlated quantum systems. The development of the algorithm at finite temperature has been a topic of much interest, because of the usefulness of thermodynamics quantities in understanding the physics of condensed matter systems, and because of the increased complexity associated with efficiently computing temperature-dependent properties. The ancilla method is a DMRG technique that enables the computation of these thermodynamic quantities. In this paper, we review the ancilla method, and improve its performance by working on reduced Hilbert spaces and using canonical approaches. We furthermore explore its applicability beyond spins systems to t -J and Hubbard models.

  2. Symmetry-conserving purification of quantum states within the density matrix renormalization group

    DOE PAGES

    Nocera, Alberto; Alvarez, Gonzalo

    2016-01-28

    The density matrix renormalization group (DMRG) algorithm was originally designed to efficiently compute the zero-temperature or ground-state properties of one-dimensional strongly correlated quantum systems. The development of the algorithm at finite temperature has been a topic of much interest, because of the usefulness of thermodynamics quantities in understanding the physics of condensed matter systems, and because of the increased complexity associated with efficiently computing temperature-dependent properties. The ancilla method is a DMRG technique that enables the computation of these thermodynamic quantities. In this paper, we review the ancilla method, and improve its performance by working on reduced Hilbert spaces andmore » using canonical approaches. Furthermore we explore its applicability beyond spins systems to t-J and Hubbard models.« less

  3. Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states

    NASA Astrophysics Data System (ADS)

    Nakatani, Naoki; Wouters, Sebastian; Van Neck, Dimitri; Chan, Garnet Kin-Lic

    2014-01-01

    Linear response theory for the density matrix renormalization group (DMRG-LRT) was first presented in terms of the DMRG renormalization projectors [J. J. Dorando, J. Hachmann, and G. K.-L. Chan, J. Chem. Phys. 130, 184111 (2009)]. Later, with an understanding of the manifold structure of the matrix product state (MPS) ansatz, which lies at the basis of the DMRG algorithm, a way was found to construct the linear response space for general choices of the MPS gauge in terms of the tangent space vectors [J. Haegeman, J. I. Cirac, T. J. Osborne, I. Pižorn, H. Verschelde, and F. Verstraete, Phys. Rev. Lett. 107, 070601 (2011)]. These two developments led to the formulation of the Tamm-Dancoff and random phase approximations (TDA and RPA) for MPS. This work describes how these LRTs may be efficiently implemented through minor modifications of the DMRG sweep algorithm, at a computational cost which scales the same as the ground-state DMRG algorithm. In fact, the mixed canonical MPS form implicit to the DMRG sweep is essential for efficient implementation of the RPA, due to the structure of the second-order tangent space. We present ab initio DMRG-TDA results for excited states of polyenes, the water molecule, and a [2Fe-2S] iron-sulfur cluster.

  4. Iterative linearized density matrix propagation for modeling coherent excitation energy transfer in photosynthetic light harvesting.

    PubMed

    Huo, P; Coker, D F

    2010-11-14

    Rather than incoherent hopping between chromophores, experimental evidence suggests that the excitation energy transfer in some biological light harvesting systems initially occurs coherently, and involves coherent superposition states in which excitation spreads over multiple chromophores separated by several nanometers. Treating such delocalized coherent superposition states in the presence of decoherence and dissipation arising from coupling to an environment is a significant challenge for conventional theoretical tools that either use a perturbative approach or make the Markovian approximation. In this paper, we extend the recently developed iterative linearized density matrix (ILDM) propagation scheme [E. R. Dunkel et al., J. Chem. Phys. 129, 114106 (2008)] to study coherent excitation energy transfer in a model of the Fenna-Matthews-Olsen light harvesting complex from green sulfur bacteria. This approach is nonperturbative and uses a discrete path integral description employing a short time approximation to the density matrix propagator that accounts for interference between forward and backward paths of the quantum excitonic system while linearizing the phase in the difference between the forward and backward paths of the environmental degrees of freedom resulting in a classical-like treatment of these variables. The approach avoids making the Markovian approximation and we demonstrate that it successfully describes the coherent beating of the site populations on different chromophores and gives good agreement with other methods that have been developed recently for going beyond the usual approximations, thus providing a new reliable theoretical tool to study coherent exciton transfer in light harvesting systems. We conclude with a discussion of decoherence in independent bilinearly coupled harmonic chromophore baths. The ILDM propagation approach in principle can be applied to more general descriptions of the environment.

  5. One plus two-body random matrix ensembles with parity: Density of states and parity ratios

    SciTech Connect

    Vyas, Manan; Srivastava, P. C.; Kota, V. K. B.

    2011-06-15

    One plus two-body embedded Gaussian orthogonal ensemble of random matrices with parity [EGOE(1+2)-{pi}] generated by a random two-body interaction (modeled by GOE in two-particle spaces) in the presence of a mean field for spinless identical fermion systems is defined, generalizing the two-body ensemble with parity analyzed by Papenbrock and Weidenmueller [Phys. Rev. C 78, 054305 (2008)], in terms of two mixing parameters and a gap between the positive ({pi}=+) and negative ({pi}=-) parity single-particle (sp) states. Numerical calculations are used to demonstrate, using realistic values of the mixing parameters appropriate for some nuclei, that the EGOE(1+2)-{pi} ensemble generates Gaussian form (with corrections) for fixed parity eigenvalue densities (i.e., state densities). The random matrix model also generates many features in parity ratios of state densities that are similar to those predicted by a method based on the Fermi-gas model for nuclei. We have also obtained, by applying the formulation due to Chang et al. [Ann. Phys. (NY) 66, 137 (1971)], a simple formula for the spectral variances defined over fixed-(m{sub 1},m{sub 2}) spaces, where m{sub 1} is the number of fermions in the positive parity sp states and m{sub 2} is the number of fermions in the negative parity sp states. Similarly, using the binary correlation approximation, in the dilute limit, we have derived expressions for the lowest two-shape parameters. The smoothed densities generated by the sum of fixed-(m{sub 1},m{sub 2}) Gaussians with lowest two-shape corrections describe the numerical results in many situations. The model also generates preponderance of positive parity ground states for small values of the mixing parameters, and this is a feature seen in nuclear shell-model results.

  6. Dipole transition matrix elements for systems with power-law potentials

    SciTech Connect

    Grant, A.K.; Rosner, J.L. )

    1992-11-01

    We study the behavior of dipole matrix elements for systems bound by power-law potentials of the form {ital V}({ital r}){similar to}{ital r}{sup {alpha}}, which are useful in the descriptions of quarkonium systems. The experimental feature for which further understanding is sought is the apparent suppression of the transition {Upsilon}(3{ital S}){r arrow}{chi}{sub {ital b}}{gamma}. We find that this matrix element actually vanishes in a power-law potential {ital r}{sup {alpha}} for a certain power {alpha}{sub 0}{approx}{minus}0.4. The suppression of transitions between states with different numbers of nodes in their radial wave functions is a universal property of most physically interesting power-law potentials. We derive results in the limit of large orbital angular momenta {ital l}, checking that they agree with the known answers for the Coulomb and spherical oscillator potentials. For states with {ital n}{sub {ital r}} nodes in their radial wave functions, we find that the matrix elements {l angle}{ital n}{sub {ital r}},{ital l}{vert bar}{ital r}{vert bar}{ital n}{sub {ital r}},{ital l}+1{r angle} behave as {ital l}{sup 2/(2+{alpha})} for small {ital n}{sub {ital r}} and large {ital l}. Transitions with {Delta}{ital n}{sub {ital r}}={plus minus}1 behave with respect to those with {Delta}{ital n}{sub {ital r}}=0 as const/ {radical}{ital l}, with constants calculated for each {ital n}{sub {ital r}}. Moreover, we find that {l angle}{ital n}{sub {ital r}}=0,{ital l}{vert bar}{ital r}{vert bar}{ital n}{sub {ital r}}=2,{ital l}{minus}1{r angle}/{l angle}{ital n}{sub {ital r}}=0, {ital l}{vert bar}{ital r}{vert bar}{ital n}{sub {ital r}}=0,{ital l}+1{r angle}{r arrow}{Phi}({alpha})/{ital l} as {ital l}{r arrow}{infinity}, where {Phi}({alpha}) is calculated explicitly.

  7. Strain energy density gradients in bone marrow predict osteoblast and osteoclast activity: a finite element study.

    PubMed

    Webster, Duncan; Schulte, Friederike A; Lambers, Floor M; Kuhn, Gisela; Müller, Ralph

    2015-03-18

    Huiskes et al. hypothesized that mechanical strains sensed by osteocytes residing in trabecular bone dictate the magnitude of load-induced bone formation. More recently, the mechanical environment in bone marrow has also been implicated in bone׳s response to mechanical stimulation. In this study, we hypothesize that trabecular load-induced bone formation can be predicted by mechanical signals derived from an integrative µFE model, incorporating a description of both the bone and marrow phase. Using the mouse tail loading model in combination with in vivo micro-computed tomography (µCT) we tracked load induced changes in the sixth caudal vertebrae of C57BL/6 mice to quantify the amount of newly mineralized and eroded bone volumes. To identify the mechanical signals responsible for adaptation, local morphometric changes were compared to micro-finite element (µFE) models of vertebrae prior to loading. The mechanical parameters calculated were strain energy density (SED) on trabeculae at bone forming and resorbing surfaces, SED in the marrow at the boundary between bone forming and resorbing surfaces, along with SED in the trabecular bone and marrow volumes. The gradients of each parameter were also calculated. Simple regression analysis showed mean SED gradients in the trabecular bone matrix to significantly correlate with newly mineralized and eroded bone volumes R(2)=0.57 and 0.41, respectively, p<0.001). Nevertheless, SED gradients in the marrow were shown to be the best predictor of osteoblastic and osteoclastic activity (R(2)=0.83 and 0.60, respectively, p<0.001). These data suggest that the mechanical environment of the bone marrow plays a significant role in determining osteoblast and osteoclast activity.

  8. Influence of landscape elements on population densities and habitat use of three small-mammal species.

    SciTech Connect

    Mabry, Karen, E.; Dreelin, Erin, A.; Barrett, Gary, W.

    2003-01-01

    Mabry, K.E., E.A. Dreelin, and G.W. Barrett. 2003. Influence of landscape elements on population densities and habitat use of three small-mammal species. J. Mammology. 84(1):20-25. Corridor effects on population densities and habitat use of 3 small mammal species were assessed in an experimentally fragmented landscape. Corridor presence did not have a statistically significant effect on population densities of cotton rats or cotton mice; however, a significant effect was observed for old-field mice. The results suggest that landscape fragmentation and habitat structure may have varying effects on population densities of different species.

  9. Density matrix reconstruction of three-level atoms via Rydberg electromagnetically induced transparency

    NASA Astrophysics Data System (ADS)

    Gavryusev, V.; Signoles, A.; Ferreira-Cao, M.; Zürn, G.; Hofmann, C. S.; Günter, G.; Schempp, H.; Robert-de-Saint-Vincent, M.; Whitlock, S.; Weidemüller, M.

    2016-08-01

    We present combined measurements of the spatially resolved optical spectrum and the total excited-atom number in an ultracold gas of three-level atoms under electromagnetically induced transparency conditions involving high-lying Rydberg states. The observed optical transmission of a weak probe laser at the center of the coupling region exhibits a double peaked spectrum as a function of detuning, while the Rydberg atom number shows a comparatively narrow single resonance. By imaging the transmitted light onto a charge-coupled-device camera, we record hundreds of spectra in parallel, which are used to map out the spatial profile of Rabi frequencies of the coupling laser. Using all the information available we can reconstruct the full one-body density matrix of the three-level system, which provides the optical susceptibility and the Rydberg density as a function of spatial position. These results help elucidate the connection between three-level interference phenomena, including the interplay of matter and light degrees of freedom and will facilitate new studies of many-body effects in optically driven Rydberg gases.

  10. Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions

    SciTech Connect

    Changlani, Hitesh J.; Zheng, Huihuo; Wagner, Lucas K.

    2015-09-14

    We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body density matrices and energies of the ground and excited states, and thus we refer to the method as ab initio density matrix based downfolding. For benzene (a finite system), we find good agreement with experimentally available energy gaps without using any experimental inputs. For graphene, a two dimensional solid (extended system) with periodic boundary conditions, we find the effective on-site Hubbard U{sup ∗}/t to be 1.3 ± 0.2, comparable to a recent estimate based on the constrained random phase approximation. For molecules, such parameterizations enable calculation of excited states that are usually not accessible within ground state approaches. For solids, the effective Hamiltonian enables large-scale calculations using techniques designed for lattice models.

  11. Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions.

    PubMed

    Changlani, Hitesh J; Zheng, Huihuo; Wagner, Lucas K

    2015-09-14

    We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body density matrices and energies of the ground and excited states, and thus we refer to the method as ab initio density matrix based downfolding. For benzene (a finite system), we find good agreement with experimentally available energy gaps without using any experimental inputs. For graphene, a two dimensional solid (extended system) with periodic boundary conditions, we find the effective on-site Hubbard U(∗)/t to be 1.3 ± 0.2, comparable to a recent estimate based on the constrained random phase approximation. For molecules, such parameterizations enable calculation of excited states that are usually not accessible within ground state approaches. For solids, the effective Hamiltonian enables large-scale calculations using techniques designed for lattice models. PMID:26374007

  12. Motivation of concepts for the negative ion extraction from a single element of the matrix source.

    PubMed

    Lishev, St; Shivarova, A; Yordanov, D

    2016-02-01

    A single element of a matrix source of negative hydrogen ions (a planar-coil inductively driven small-radius discharge equipped with an extraction system) is studied regarding the ion extraction. Since the spatial distribution of the negative ions obeys that of the dc potential, the latter is controlled by applying a high bias to the plasma electrode of the extraction system. This leads to discharge maintenance by both rf and dc power deposition and, respectively, to similarities with the axial profile of the dc potential in the glow discharges. The discharge length, the applied rf power, and the bias to the plasma electrode and its radius are the parameters varied in determination of proper conditions for the ion extraction. PMID:26931997

  13. Measurement of the top quark mass using the matrix element technique in dilepton final states

    DOE PAGES

    Abazov, V. M.; Abbott, B.; Acharya, B. S.; Adams, M.; Adams, T.; Agnew, J. P.; Alexeev, G. D.; Alkhazov, G.; Alton, A.; Askew, A.; et al

    2016-08-18

    Here, we present a measurement of the top quark mass in pp collisions at a center-of-mass energy of 1.96 TeV at the Fermilab Tevatron collider. The data were collected by the D0 experiment corresponding to an integrated luminosity of 9.7 fb-1. The matrix element technique is applied to tt events in the final state containing leptons (electrons or muons) with high transverse momenta and at least two jets. The calibration of the jet energy scale determined in the lepton+jets final state of tt decays is applied to jet energies. This correction provides a substantial reduction in systematic uncertainties. We obtain amore » top quark mass of mt = 173.93±1.84 GeV.« less

  14. Measurement of the top quark mass using the matrix element technique in dilepton final states

    NASA Astrophysics Data System (ADS)

    Abazov, V. M.; Abbott, B.; Acharya, B. S.; Adams, M.; Adams, T.; Agnew, J. P.; Alexeev, G. D.; Alkhazov, G.; Alton, A.; Askew, A.; Atkins, S.; Augsten, K.; Aushev, V.; Aushev, Y.; Avila, C.; Badaud, F.; Bagby, L.; Baldin, B.; Bandurin, D. V.; Banerjee, S.; Barberis, E.; Baringer, P.; Bartlett, J. F.; Bassler, U.; Bazterra, V.; Bean, A.; Begalli, M.; Bellantoni, L.; Beri, S. B.; Bernardi, G.; Bernhard, R.; Bertram, I.; Besançon, M.; Beuselinck, R.; Bhat, P. C.; Bhatia, S.; Bhatnagar, V.; Blazey, G.; Blessing, S.; Bloom, K.; Boehnlein, A.; Boline, D.; Boos, E. E.; Borissov, G.; Borysova, M.; Brandt, A.; Brandt, O.; Brochmann, M.; Brock, R.; Bross, A.; Brown, D.; Bu, X. B.; Buehler, M.; Buescher, V.; Bunichev, V.; Burdin, S.; Buszello, C. P.; Camacho-Pérez, E.; Casey, B. C. K.; Castilla-Valdez, H.; Caughron, S.; Chakrabarti, S.; Chan, K. M.; Chandra, A.; Chapon, E.; Chen, G.; Cho, S. W.; Choi, S.; Choudhary, B.; Cihangir, S.; Claes, D.; Clutter, J.; Cooke, M.; Cooper, W. E.; Corcoran, M.; Couderc, F.; Cousinou, M.-C.; Cuth, J.; Cutts, D.; Das, A.; Davies, G.; de Jong, S. J.; De La Cruz-Burelo, E.; Déliot, F.; Demina, R.; Denisov, D.; Denisov, S. P.; Desai, S.; Deterre, C.; DeVaughan, K.; Diehl, H. T.; Diesburg, M.; Ding, P. F.; Dominguez, A.; Dubey, A.; Dudko, L. V.; Duperrin, A.; Dutt, S.; Eads, M.; Edmunds, D.; Ellison, J.; Elvira, V. D.; Enari, Y.; Evans, H.; Evdokimov, A.; Evdokimov, V. N.; Fauré, A.; Feng, L.; Ferbel, T.; Fiedler, F.; Filthaut, F.; Fisher, W.; Fisk, H. E.; Fortner, M.; Fox, H.; Franc, J.; Fuess, S.; Garbincius, P. H.; Garcia-Bellido, A.; García-González, J. A.; Gavrilov, V.; Geng, W.; Gerber, C. E.; Gershtein, Y.; Ginther, G.; Gogota, O.; Golovanov, G.; Grannis, P. D.; Greder, S.; Greenlee, H.; Grenier, G.; Gris, Ph.; Grivaz, J.-F.; Grohsjean, A.; Grünendahl, S.; Grünewald, M. W.; Guillemin, T.; Gutierrez, G.; Gutierrez, P.; Haley, J.; Han, L.; Harder, K.; Harel, A.; Hauptman, J. M.; Hays, J.; Head, T.; Hebbeker, T.; Hedin, D.; Hegab, H.; Heinson, A. P.; Heintz, U.; Hensel, C.; Heredia-De La Cruz, I.; Herner, K.; Hesketh, G.; Hildreth, M. D.; Hirosky, R.; Hoang, T.; Hobbs, J. D.; Hoeneisen, B.; Hogan, J.; Hohlfeld, M.; Holzbauer, J. L.; Howley, I.; Hubacek, Z.; Hynek, V.; Iashvili, I.; Ilchenko, Y.; Illingworth, R.; Ito, A. S.; Jabeen, S.; Jaffré, M.; Jayasinghe, A.; Jeong, M. S.; Jesik, R.; Jiang, P.; Johns, K.; Johnson, E.; Johnson, M.; Jonckheere, A.; Jonsson, P.; Joshi, J.; Jung, A. W.; Juste, A.; Kajfasz, E.; Karmanov, D.; Katsanos, I.; Kaur, M.; Kehoe, R.; Kermiche, S.; Khalatyan, N.; Khanov, A.; Kharchilava, A.; Kharzheev, Y. N.; Kiselevich, I.; Kohli, J. M.; Kozelov, A. V.; Kraus, J.; Kumar, A.; Kupco, A.; Kurča, T.; Kuzmin, V. A.; Lammers, S.; Lebrun, P.; Lee, H. S.; Lee, S. W.; Lee, W. M.; Lei, X.; Lellouch, J.; Li, D.; Li, H.; Li, L.; Li, Q. Z.; Lim, J. K.; Lincoln, D.; Linnemann, J.; Lipaev, V. V.; Lipton, R.; Liu, H.; Liu, Y.; Lobodenko, A.; Lokajicek, M.; Lopes de Sa, R.; Luna-Garcia, R.; Lyon, A. L.; Maciel, A. K. A.; Madar, R.; Magaña-Villalba, R.; Malik, S.; Malyshev, V. L.; Mansour, J.; Martínez-Ortega, J.; McCarthy, R.; McGivern, C. L.; Meijer, M. M.; Melnitchouk, A.; Menezes, D.; Mercadante, P. G.; Merkin, M.; Meyer, A.; Meyer, J.; Miconi, F.; Mondal, N. K.; Mulhearn, M.; Nagy, E.; Narain, M.; Nayyar, R.; Neal, H. A.; Negret, J. P.; Neustroev, P.; Nguyen, H. T.; Nunnemann, T.; Orduna, J.; Osman, N.; Pal, A.; Parashar, N.; Parihar, V.; Park, S. K.; Partridge, R.; Parua, N.; Patwa, A.; Penning, B.; Perfilov, M.; Peters, Y.; Petridis, K.; Petrillo, G.; Pétroff, P.; Pleier, M.-A.; Podstavkov, V. M.; Popov, A. V.; Prewitt, M.; Price, D.; Prokopenko, N.; Qian, J.; Quadt, A.; Quinn, B.; Ratoff, P. N.; Razumov, I.; Ripp-Baudot, I.; Rizatdinova, F.; Rominsky, M.; Ross, A.; Royon, C.; Rubinov, P.; Ruchti, R.; Sajot, G.; Sánchez-Hernández, A.; Sanders, M. P.; Santos, A. S.; Savage, G.; Savitskyi, M.; Sawyer, L.; Scanlon, T.; Schamberger, R. D.; Scheglov, Y.; Schellman, H.; Schott, M.; Schwanenberger, C.; Schwienhorst, R.; Sekaric, J.; Severini, H.; Shabalina, E.; Shary, V.; Shaw, S.; Shchukin, A. A.; Simak, V.; Skubic, P.; Slattery, P.; Snow, G. R.; Snow, J.; Snyder, S.; Söldner-Rembold, S.; Sonnenschein, L.; Soustruznik, K.; Stark, J.; Stefaniuk, N.; Stoyanova, D. A.; Strauss, M.; Suter, L.; Svoisky, P.; Titov, M.; Tokmenin, V. V.; Tsai, Y.-T.; Tsybychev, D.; Tuchming, B.; Tully, C.; Uvarov, L.; Uvarov, S.; Uzunyan, S.; Van Kooten, R.; van Leeuwen, W. M.; Varelas, N.; Varnes, E. W.; Vasilyev, I. A.; Verkheev, A. Y.; Vertogradov, L. S.; Verzocchi, M.; Vesterinen, M.; Vilanova, D.; Vokac, P.; Wahl, H. D.; Wang, M. H. L. S.; Warchol, J.; Watts, G.; Wayne, M.; Weichert, J.; Welty-Rieger, L.; Williams, M. R. J.; Wilson, G. W.; Wobisch, M.; Wood, D. R.; Wyatt, T. R.; Xie, Y.; Yamada, R.; Yang, S.; Yasuda, T.; Yatsunenko, Y. A.; Ye, W.; Ye, Z.; Yin, H.; Yip, K.; Youn, S. W.; Yu, J. M.; Zennamo, J.; Zhao, T. G.; Zhou, B.; Zhu, J.; Zielinski, M.; Zieminska, D.; Zivkovic, L.; D0 Collaboration

    2016-08-01

    We present a measurement of the top quark mass in p p ¯ collisions at a center-of-mass energy of 1.96 TeV at the Fermilab Tevatron collider. The data were collected by the D0 experiment corresponding to an integrated luminosity of 9.7 fb-1 . The matrix element technique is applied to t t ¯ events in the final state containing leptons (electrons or muons) with high transverse momenta and at least two jets. The calibration of the jet energy scale determined in the lepton +jets final state of t t ¯ decays is applied to jet energies. This correction provides a substantial reduction in systematic uncertainties. We obtain a top quark mass of mt=173.93 ±1.84 GeV .

  15. Influence of Pairing on the Nuclear Matrix Elements of the Neutrinoless {beta}{beta} Decays

    SciTech Connect

    Caurier, E.; Nowacki, F.

    2008-02-08

    We study in this Letter the neutrinoless double beta decay nuclear matrix elements (NME's) in the framework of the interacting shell model. We analyze them in terms of the total angular momentum of the decaying neutron pair and as a function of the seniority truncations in the nuclear wave functions. This point of view turns out to be very adequate to gauge the accuracy of the NME's predicted by different nuclear models. In addition, it gives back the protagonist role in this process to the pairing interaction, the one which is responsible for the very existence of double beta decay emitters. We show that low seniority approximations, comparable to those implicit in the quasiparticle RPA in a spherical basis, tend to overestimate the NME's in several decays.

  16. Spin dipole nuclear matrix elements for double beta decay nuclei by charge-exchange reactions

    NASA Astrophysics Data System (ADS)

    Ejiri, H.; Frekers, D.

    2016-11-01

    Spin dipole (SD) strengths for double beta-decay (DBD) nuclei were studied experimentally for the first time by using measured cross sections of (3He, t) charge-exchange reactions (CERs). Then SD nuclear matrix elements (NMEs) {M}α ({{SD}}) for low-lying 2‑ states were derived from the experimental SD strengths by referring to the experimental α = GT (Gamow–Teller) and α = F (Fermi) strengths. They are consistent with the empirical NMEs M({{SD}}) based on the quasi-particle model with the empirical effective SD coupling constant. The CERs are used to evaluate the SD NME, which is associated with one of the major components of the neutrino-less DBD NME.

  17. OMC studies for the matrix elements in ββ decay

    SciTech Connect

    Zinatulina, D.; Brudanin, V.; Egorov, V.; Shirchenko, M.; Vasiliev, R.; Yyutlandov, I.; Briançon, Ch.; Petitjean, C.

    2013-12-30

    Energy and time spectra of gamma-rays following μ-capture in natural Kr, Se, Cd and Sm, as well as isotopic enriched {sup 82}Kr, {sup 76}Se, {sup 106}Cd and {sup 150}Sm, have been measured. Total life-times of muons in different isotopes, as well as partial μ-capture rates to the excited states of {sup 48}Sc, {sup 76}As and {sup 106}Ag, were extracted. These results are discussed in the context of the double-beta decay matrix elements. The data are also compared with data from theoretical calculations and with data from charge-exchange reactions on {sup 48}Ti. It is the first time that μ-capture and charge-exchange reaction data are being compared in the context of ββ decay.

  18. Three-dimensional display utilizing a diffractive optical element and an active matrix liquid crystal display

    NASA Astrophysics Data System (ADS)

    Nordin, Gregory P.; Jones, Michael W.; Kulick, Jeffrey H.; Lindquist, Robert G.; Kowel, Stephen T.

    1996-12-01

    We describe the design, construction, and performance of the first real-time autostereoscopic 3D display based on the partial pixel 3D display architecture. The primary optical components of the 3D display are an active-matrix liquid crystal display and a diffractive optical element (DOE). The display operates at video frame rates and is driven with a conventional VGA signal. 3D animations with horizontal motion parallax are readily viewable as sets of stereo images. Formation of the virtual viewing slits by diffraction from the partial pixel apertures is experimentally verified. The measured contrast and perceived brightness of the display are excellent, but there are minor flaws in image quality due to secondary images. The source of these images and how they may be eliminated is discussed. The effects of manufacturing-related systematic errors in the DOE are also analyzed.

  19. HELAC-Onia: An automatic matrix element generator for heavy quarkonium physics

    NASA Astrophysics Data System (ADS)

    Shao, Hua-Sheng

    2013-11-01

    By the virtues of the Dyson-Schwinger equations, we upgrade the published code HELAC to be capable to calculate the heavy quarkonium helicity amplitudes in the framework of NRQCD factorization, which we dub HELAC-Onia. We rewrote the original HELAC to make the new program be able to calculate helicity amplitudes of multi P-wave quarkonium states production at hadron colliders and electron-positron colliders by including new P-wave off-shell currents. Therefore, besides the high efficiencies in computation of multi-leg processes within the Standard Model, HELAC-Onia is also sufficiently numerical stable in dealing with P-wave quarkonia (e.g. h,χ) and P-wave color-octet intermediate states. To the best of our knowledge, it is a first general-purpose automatic quarkonium matrix elements generator based on recursion relations on the market.

  20. An iterative parallel sparse matrix equation solver with application to finite element modeling of electromagnetic scattering

    SciTech Connect

    Cwik, T.; Jamnejad, V.; Zuffada, C.

    1994-12-31

    The usefulness of finite element modeling follows from the ability to accurately simulate the geometry and three-dimensional fields on the scale of a fraction of a wavelength. To make this modeling practical for engineering design, it is necessary to integrate the stages of geometry modeling and mesh generation, numerical solution of the fields-a stage heavily dependent on the efficient use of a sparse matrix equation solver, and display of field information. The stages of geometry modeling, mesh generation, and field display are commonly completed using commercially available software packages. Algorithms for the numerical solution of the fields need to be written for the specific class of problems considered. Interior problems, i.e. simulating fields in waveguides and cavities, have been successfully solved using finite element methods. Exterior problems, i.e. simulating fields scattered or radiated from structures, are more difficult to model because of the need to numerically truncate the finite element mesh. To practically compute a solution to exterior problems, the domain must be truncated at some finite surface where the Sommerfeld radiation condition is enforced, either approximately or exactly. Approximate methods attempt to truncate the mesh using only local field information at each grid point, whereas exact methods are global, needing information from the entire mesh boundary. In this work, a method that couples three-dimensional finite element (FE) solutions interior to the bounding surface, with an efficient integral equation (IE) solution that exactly enforces the Sommerfeld radiation condition is developed. The bounding surface is taken to be a surface of revolution (SOR) to greatly reduce computational expense in the IE portion of the modeling.

  1. Reconstructive approaches to one- and two-electron density matrix theory

    NASA Astrophysics Data System (ADS)

    Herbert, John Michael

    Novel computational methods for electronic structure theory are explored, in which the fundamental variable is either the one- or the two-electron reduced density matrix (1- or 2-RDM), rather than the electronic wavefunction. A unifying theme among these methods is density matrix reconstruction, that is, decoupling approximations that express higher-order density matrices as functionals of lower-order ones. On the 2-RDM side, a connected (extensive) version of the Contracted Schrodinger Equation (CSE) is developed, in which the basic unknowns are the RDM cumulants through order four. Reconstruction functionals that neglect the 3- and 4-RDM cumulants are examined and revealed to be significantly less accurate than suggested by previous minimal-basis results. Exact 3-RDM cumulants for some four-electron systems are calculated and found to be comparable in importance to unconnected products of lower-order cumulants. Decoupling approximations for the 3- and 4-RDM cumulants are developed based upon a renormalized, diagrammatic perturbation theory for the three- and four-particle Green's functions, in which the effective, pairwise interaction is extracted from the two-particle cumulant. Diagram rules suitable for both the time-dependent and time-independent versions of this perturbation theory are derived. Reconstructive approaches to natural orbital (1-RDM) functional theory are also examined, wherein the 2-RDM is parametrized in terms of the natural orbitals and their (generally fractional) occupancies. It is demonstrated, at the theorem level, that proposed "corrected Hartree" and "corrected Hartree-Fock" natural orbital functionals necessarily violate positivity of the 2-RDM, which is closely related to their failure to respect antisymmetry. Calculations demonstrate that negative eigenvalues of the 2-RDM are associated with a large, stabilizing (but ultimately spurious) contribution to the energy. Nevertheless, a partially self-interaction-corrected version of the

  2. Matrix elements of four-fermion operators with quenched Wilson fermions

    NASA Astrophysics Data System (ADS)

    Gupta, Rajan; Bhattacharya, Tanmoy; Sharpe, Stephen R.

    1997-04-01

    We present results for the matrix elements of a variety of four-fermion operators calculated using quenched Wilson fermions. Our simulations are done on 170 lattices of size 323×64 at β=6.0. We find BK=0.74+/-0.04+/-0.05, BD=0.78+/-0.01, B3/27=0.58+/-0.02+0.07-0.03, B3/28=0.81+/-0.03+0.03-0.02, with all results being in the NDR scheme at μ=2 GeV. We also calculate the B parameter for the operator Qs, which is needed in the study of the difference of B-meson lifetimes. Our best estimate is BS(NDR,μ=1/a=2.33 GeV) =0.80+/-0.01. This is given at the lattice scale since the required two-loop anomalous dimension matrix is not known. In all these estimates, the first error is statistical, while the second is due to the use of truncated perturbation theory to match continuum and lattice operators. Errors due to quenching and lattice discretization are not included. We also present new results for the perturbative matching coefficients, extending the calculation to all Lorentz scalar four-fermion operators, and using NDR as the continuum scheme.

  3. Nuclear-Structure Data Relevant to Neutinoless-Double-Beta-Decay Matrix Elements

    NASA Astrophysics Data System (ADS)

    Kay, Benjamin

    2015-10-01

    An observation of neutrinoless double beta decay is one of the most exciting prospects in contemporary physics. It follows that calculations of the nuclear matrix elements for this process are of high priority. The change in the wave functions between the initial and final states of the neutrinoless-double-beta-decay candidates 76Ge-->76Se, 100Mo-->100Ru, 130Te-->130Xe, and 136Xe-->136Ba have been studied with transfer reactions. The data are focused on the change in the occupancies of the valence orbitals in the ground states as two neutrons decay into two protons. The results set a strict constraint on any theoretical calculations describing this rearrangement and thus on the magnitude of the nuclear matrix elements for this process, which currently exhibit uncertainties at the factor of 2-4 level. Prior to these measurements there were limited experimental data were available A = 76 and 100 systems, and very limited data for the A = 130 and 136 systems, in a large part due to the gaseous Xe isotopes involved. The uncertainties on most of these data are estimated to range from 0.1-0.3 nucleons. The program started with the A = 76 system, with subsequent calculations, modified to reproduce the experimental occupancies, exhibiting a significant reduction in the discrepancy between various models. New data are available for the A = 100 , 130, and 136 systems. I review the program, making detailed comparisons between the latest theoretical calculations and the experimental data where available. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics, under Contract Number DE-AC02-06CH11357.

  4. Experimental determination of elemental compositions and densities of several common liquid scintillators.

    PubMed

    Rodríguez-Barquero, Leonor; Los Arcos, José M

    2010-01-01

    New accurate data for the density and the elemental composition of several common liquid scintillators have been determined in this work. These data can be used to correctly determine or calculate the counting efficiency of radio-nuclides as well as to evaluate more accurately the uncertainties in LSC measurements due to variability on the composition of scintillators. The discrepancy between nominal densities at 20 degrees C and the real densities at 20 degrees C or 16 degrees C can reach up to 4% among different batches of commercial scintillators all having the same nominal composition. Also significant differences in the elemental composition of commercial cocktails have been found compared to the nominal values. These differences range from 2% up to 260% depending on the element and the scintillator being measured. PMID:20106669

  5. Time-dependent occupation numbers in reduced-density-matrix-functional theory: Application to an interacting Landau-Zener model

    SciTech Connect

    Requist, Ryan; Pankratov, Oleg

    2011-05-15

    We prove that if the two-body terms in the equation of motion for the one-body reduced density matrix are approximated by ground-state functionals, the eigenvalues of the one-body reduced density matrix (occupation numbers) remain constant in time. This deficiency is related to the inability of such an approximation to account for relative phases in the two-body reduced density matrix. We derive an exact differential equation giving the functional dependence of these phases in an interacting Landau-Zener model and study their behavior in short- and long-time regimes. The phases undergo resonances whenever the occupation numbers approach the boundaries of the interval [0,1]. In the long-time regime, the occupation numbers display correlation-induced oscillations and the memory dependence of the functionals assumes a simple form.

  6. Determination of an Initial Mesh Density for Finite Element Computations via Data Mining

    SciTech Connect

    Kanapady, R; Bathina, S K; Tamma, K K; Kamath, C; Kumar, V

    2001-07-23

    Numerical analysis software packages which employ a coarse first mesh or an inadequate initial mesh need to undergo a cumbersome and time consuming mesh refinement studies to obtain solutions with acceptable accuracy. Hence, it is critical for numerical methods such as finite element analysis to be able to determine a good initial mesh density for the subsequent finite element computations or as an input to a subsequent adaptive mesh generator. This paper explores the use of data mining techniques for obtaining an initial approximate finite element density that avoids significant trial and error to start finite element computations. As an illustration of proof of concept, a square plate which is simply supported at its edges and is subjected to a concentrated load is employed for the test case. Although simplistic, the present study provides insight into addressing the above considerations.

  7. Structural Anomalies Detected in Ceramic Matrix Composites Using Combined Nondestructive Evaluation and Finite Element Analysis (NDE and FEA)

    NASA Technical Reports Server (NTRS)

    Abdul-Aziz, Ali; Baaklini, George Y.; Bhatt, Ramakrishna T.

    2003-01-01

    Most reverse engineering approaches involve imaging or digitizing an object and then creating a computerized reconstruction that can be integrated, in three dimensions, into a particular design environment. The rapid prototyping technique builds high-quality physical prototypes directly from computer-aided design files. This fundamental technique for interpreting and interacting with large data sets is being used here via Velocity2 (an integrated image-processing software, ref. 1) using computed tomography (CT) data to produce a prototype three-dimensional test specimen model for analyses. A study at the NASA Glenn Research Center proposes to use these capabilities to conduct a combined nondestructive evaluation (NDE) and finite element analysis (FEA) to screen pretest and posttest structural anomalies in structural components. A tensile specimen made of silicon nitrite (Si3N4) ceramic matrix composite was considered to evaluate structural durability and deformity. Ceramic matrix composites are being sought as candidate materials to replace nickel-base superalloys for turbine engine applications. They have the unique characteristics of being able to withstand higher operating temperatures and harsh combustion environments. In addition, their low densities relative to metals help reduce component mass (ref. 2). Detailed three-dimensional volume rendering of the tensile test specimen was successfully carried out with Velocity2 (ref. 1) using two-dimensional images that were generated via computed tomography. Subsequent, three-dimensional finite element analyses were performed, and the results obtained were compared with those predicted by NDE-based calculations and experimental tests. It was shown that Velocity2 software can be used to render a three-dimensional object from a series of CT scan images with a minimum level of complexity. The analytical results (ref. 3) show that the high-stress regions correlated well with the damage sites identified by the CT scans

  8. A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level

    SciTech Connect

    Kussmann, Jörg; Luenser, Arne; Beer, Matthias; Ochsenfeld, Christian

    2015-03-07

    An analytical method to calculate the molecular vibrational Hessian matrix at the self-consistent field level is presented. By analysis of the multipole expansions of the relevant derivatives of Coulomb-type two-electron integral contractions, we show that the effect of the perturbation on the electronic structure due to the displacement of nuclei decays at least as r{sup −2} instead of r{sup −1}. The perturbation is asymptotically local, and the computation of the Hessian matrix can, in principle, be performed with O(N) complexity. Our implementation exhibits linear scaling in all time-determining steps, with some rapid but quadratic-complexity steps remaining. Sample calculations illustrate linear or near-linear scaling in the construction of the complete nuclear Hessian matrix for sparse systems. For more demanding systems, scaling is still considerably sub-quadratic to quadratic, depending on the density of the underlying electronic structure.

  9. Non-Periodic Finite-Element Formulation of Orbital-Free Density Functional Theory

    SciTech Connect

    Gavini, V; Knap, J; Bhattacharya, K; Ortiz, M

    2006-10-06

    We propose an approach to perform orbital-free density functional theory calculations in a non-periodic setting using the finite-element method. We consider this a step towards constructing a seamless multi-scale approach for studying defects like vacancies, dislocations and cracks that require quantum mechanical resolution at the core and are sensitive to long range continuum stresses. In this paper, we describe a local real space variational formulation for orbital-free density functional theory, including the electrostatic terms and prove existence results. We prove the convergence of the finite-element approximation including numerical quadratures for our variational formulation. Finally, we demonstrate our method using examples.

  10. Trace Element Geochemistry of Matrix Glass from the Bedout Impact Structure,Canning Basin NW Australia

    NASA Astrophysics Data System (ADS)

    Poreda, R. J.; Basu, A. R.; Chakrabarti, R.; Becker, L.

    2004-12-01

    We report on geochemical and petrographic analysis of separated matrix glass from Lagrange-1 and Bedout-1 drill cores that penetrated the Bedout structure offshore NW Australia. The results support the conclusion that the Bedout structure was produced by a a major ET impact at the end-Permian that generated shock melted glass and impact breccias (Becker et al., Science, v.304, p.1469, 2004) The Bedout structure is a 30 km, circular, 1.5 km uplifted basment high that occurs on the passive margin offshore NW Australia. The isolated feature, covered by 3 km of Triassic to Recent sediments,is not consistent with any typical volcanic province (i.e. arc or hotspot volcanism). This hypothesis is supported by the unique mineralogy and chemistry of the matrix glass. At Lagrange, major elements crudely resemble low-K, Fe-Ti basalts while the trace element patterns have two distinct signatures. The lower 250 m of Lagrange (3260 - 3010 m depth) have essentially flat REE and "spider" patterns that superficially resemble some E-MORB; a signal not typically found in arc, hotspot or continental margin settings. The upper 150 meters (3000 - 2850m) of Lagrange and the entire Bedout core (3030 - 3070m) have similar light REE-enriched patterns but low levels of alkalis, alkaline-earths and high field strength elements. Again, the chemistry is not consistent with an arc or hotspot setting, based on the low Ba and extremely low Sr (30-110 ppm) concentrations. Based on the geophysical, chemical and petrologic evidence, we hypothesize that the Bedout structure formed as the result` of an ET impact with Permian age rift margin basalts and continental sediment. The basalts did not completely melt as evidenced by the abundance of large (1 mm) An50 plagioclase,that exist as both crystalline plag and shock melted maskelynite. Plagioclase is the major repository of Sr in basalts and the lack of a plagioclase contribution to the melt glass is reflected in the low Sr abundance. Shock

  11. Matrix elements in the coupled-cluster approach - With application to low-lying states in Li

    NASA Technical Reports Server (NTRS)

    Martensson-Pendrill, Ann-Marie; Ynnerman, Anders

    1990-01-01

    A procedure is suggested for evaluating matrix elements of an operator between wavefunctions in the coupled-cluster form. The use of the exponential ansatz leads to compact exponential expressions also for matrix elements. Algorithms are developed for summing all effects of one-particle clusters and certain chains of two-particle clusters (containing the well-known random-phase approximation as a subset). The treatment of one-particle perturbations in single valence states is investigated in detail. As examples the oscillator strength for the 2s-2p transition in Li as well as the hyperfine structure for the two states are studied and compared to earlier work.

  12. Elastic-plastic finite element analyses of an unidirectional, 9 vol percent tungsten fiber reinforced copper matrix composite

    NASA Technical Reports Server (NTRS)

    Sanfeliz, Jose G.

    1993-01-01

    Micromechanical modeling via elastic-plastic finite element analyses were performed to investigate the effects that the residual stresses and the degree of matrix work hardening (i.e., cold-worked, annealed) have upon the behavior of a 9 vol percent, unidirectional W/Cu composite, undergoing tensile loading. The inclusion of the residual stress-containing state as well as the simulated matrix material conditions proved to be significant since the Cu matrix material exhibited plastic deformation, which affected the subsequent tensile response of the composite system. The stresses generated during cooldown to room temperature from the manufacturing temperature were more of a factor on the annealed-matrix composite, since they induced the softened matrix to plastically flow. This event limited the total load-carrying capacity of this matrix-dominated, ductile-ductile type material system. Plastic deformation of the hardened-matrix composite during the thermal cooldown stage was not considerable, therefore, the composite was able to sustain a higher stress before showing any appreciable matrix plasticity. The predicted room temperature, stress-strain response, and deformation stages under both material conditions represented upper and lower bounds characteristic of the composite's tensile behavior. The initial deformation stage for the hardened material condition showed negligible matrix plastic deformation while for the annealed state, its initial deformation stage showed extensive matrix plasticity. Both material conditions exhibited a final deformation stage where the fiber and matrix were straining plastically. The predicted stress-strain results were compared to the experimental, room temperature, tensile stress-strain curve generated from this particular composite system. The analyses indicated that the actual thermal-mechanical state of the composite's Cu matrix, represented by the experimental data, followed the annealed material condition.

  13. Many-body localization and transition by density matrix renormalization group and exact diagonalization studies

    NASA Astrophysics Data System (ADS)

    Lim, S. P.; Sheng, D. N.

    2016-07-01

    A many-body localized (MBL) state is a new state of matter emerging in a disordered interacting system at high-energy densities through a disorder-driven dynamic phase transition. The nature of the phase transition and the evolution of the MBL phase near the transition are the focus of intense theoretical studies with open issues in the field. We develop an entanglement density matrix renormalization group (En-DMRG) algorithm to accurately target highly excited states for MBL systems. By studying the one-dimensional Heisenberg spin chain in a random field, we demonstrate the accuracy of the method in obtaining energy eigenstates and the corresponding statistical results of quantum states in the MBL phase. Based on large system simulations by En-DMRG for excited states, we demonstrate some interesting features in the entanglement entropy distribution function, which is characterized by two peaks: one at zero and another one at the quantized entropy S =ln2 with an exponential decay tail on the S >ln2 side. Combining En-DMRG with exact diagonalization simulations, we demonstrate that the transition from the MBL phase to the delocalized ergodic phase is driven by rare events where the locally entangled spin pairs develop power-law correlations. The corresponding phase diagram contains an intermediate or crossover regime, which has power-law spin-z correlations resulting from contributions of the rare events. We discuss the physical picture for the numerical observations in this regime, where various distribution functions are distinctly different from results deep in the ergodic and MBL phases for finite-size systems. Our results may provide new insights for understanding the phase transition in such systems.

  14. Nuclear motion effects on the density matrix of crystals: an ab initio Monte Carlo harmonic approach.

    PubMed

    Pisani, Cesare; Erba, Alessandro; Ferrabone, Matteo; Dovesi, Roberto

    2012-07-28

    In the frame of the Born-Oppenheimer approximation, nuclear motions in crystals can be simulated rather accurately using a harmonic model. In turn, the electronic first-order density matrix (DM) can be expressed as the statistically weighted average over all its determinations each resulting from an instantaneous nuclear configuration. This model has been implemented in a computational scheme which adopts an ab initio one-electron (Hartree-Fock or Kohn-Sham) Hamiltonian in the CRYSTAL program. After selecting a supercell of reasonable size and solving the corresponding vibrational problem in the harmonic approximation, a Metropolis algorithm is adopted for generating a sample of nuclear configurations which reflects their probability distribution at a given temperature. For each configuration in the sample the "instantaneous" DM is calculated, and its contribution to the observables of interest is extracted. Translational and point symmetry of the crystal as reflected in its average DM are fully exploited. The influence of zero-point and thermal motion of nuclei on such important first-order observables as x-ray structure factors and Compton profiles can thus be estimated.

  15. Density-matrix renormalization group algorithm with multi-level active space.

    PubMed

    Ma, Yingjin; Wen, Jing; Ma, Haibo

    2015-07-21

    The density-matrix renormalization group (DMRG) method, which can deal with a large active space composed of tens of orbitals, is nowadays widely used as an efficient addition to traditional complete active space (CAS)-based approaches. In this paper, we present the DMRG algorithm with a multi-level (ML) control of the active space based on chemical intuition-based hierarchical orbital ordering, which is called as ML-DMRG with its self-consistent field (SCF) variant ML-DMRG-SCF. Ground and excited state calculations of H2O, N2, indole, and Cr2 with comparisons to DMRG references using fixed number of kept states (M) illustrate that ML-type DMRG calculations can obtain noticeable efficiency gains. It is also shown that the orbital re-ordering based on hierarchical multiple active subspaces may be beneficial for reducing computational time for not only ML-DMRG calculations but also DMRG ones with fixed M values. PMID:26203012

  16. Implementing the density matrix embedding theory with the hierarchical mean-field approach

    NASA Astrophysics Data System (ADS)

    Qin, Jingbo; Jie, Quanlin; Fan, Zhuo

    2016-07-01

    We show an implementation of density matrix embedding theory (DMET) for the spin lattice of infinite size. It is indeed a special form of hierarchical mean-field (HMF) theory. In the method, we divide the lattice into a small part and a large part. View the small part as an impurity, embedding in the large part, which is viewed as the environment. We deal the impurity with a high accuracy method. But treat the environment with a low-level method: the states of the environment nearby the impurity are expressed by a set of multiple block product states, while the distant parts are treated by mean-field consideration. Our method allows for the computation of the ground state of the infinite two-dimensional quantum spin systems. In the text, we take the frustrated Heisenberg model as an example to test our method. The ground state energy we calculated can reach a high accuracy. We also calculate the magnetization, and the fidelity to study the quantum phase transitions.

  17. LATTICE MATRIX ELEMENTS AND CP VIOLATION IN B AND KA PHYSICS: STATUS AND OUTLOOK.

    SciTech Connect

    SONI,A.

    2003-01-03

    Status of lattice calculations of hadron matrix elements along with CP violation in B and in K systems is reviewed. Lattice has provided useful input which, in conjunction with experimental data, leads to the conclusion that CP-odd phase in the CKM matrix plays the dominant role in the observed asymmetry in B {yields} {psi}K{sub s}. It is now quite likely that any beyond the SM, CP-odd, phase will cause only small deviations in B-physics. Search for the effects of the new phase(s) will consequently require very large data samples as well as very precise theoretical predictions. Clean determination of all the angles of the unitarity triangle therefore becomes essential. In this regard B {yields} KD{sup 0} processes play a unique role. Regarding K-decays, remarkable progress made by theory with regard to maintenance of chiral symmetry on the lattice is briefly discussed. First application already provide quantitative information on B{sub K} and the {Delta}I = 1/2 rule. The enhancement in ReA{sub 0} appears to arise solely from tree operators, esp. Q{sub 2}; penguin contribution to ReA{sub 0} appears to be very small. However, improved calculations are necessary for {epsilon}{prime}/{epsilon} as there the contributions of QCD penguins and electroweak penguins largely seem to cancel. There are good reasons, though, to believe that these cancellations will not survive improvements that are now underway. Importance of determining the unitarity triangle purely from K-decays is also emphasized.

  18. An Investigation of Reliability Models for Ceramic Matrix Composites and their Implementation into Finite Element Codes

    NASA Technical Reports Server (NTRS)

    Duffy, Stephen F.

    1998-01-01

    The development of modeling approaches for the failure analysis of ceramic-based material systems used in high temperature environments was the primary objective of this research effort. These materials have the potential to support many key engineering technologies related to the design of aeropropulsion systems. Monolithic ceramics exhibit a number of useful properties such as retention of strength at high temperatures, chemical inertness, and low density. However, the use of monolithic ceramics has been limited by their inherent brittleness and a large variation in strength. This behavior has motivated material scientists to reinforce the monolithic material with a ceramic fiber. The addition of a second ceramic phase with an optimized interface increases toughness and marginally increases strength. The primary purpose of the fiber is to arrest crack growth, not to increase strength. The material systems of interest in this research effort were laminated ceramic matrix composites, as well as two- and three- dimensional fabric reinforced ceramic composites. These emerging composite systems can compete with metals in many demanding applications. However, the ongoing metamorphosis of ceramic composite material systems, and the lack of standardized design data has in the past tended to minimize research efforts related to structural analysis. Many structural components fabricated from ceramic matrix composites (CMC) have been designed by "trial and error." The justification for this approach lies in the fact that during the initial developmental phases for a material system fabrication issues are paramount. Emphasis is placed on demonstrating feasibility rather than fully understanding the processes controlling mechanical behavior. This is understandable during periods of rapid improvements in material properties for any composite system. But to avoid the ad hoc approach, the analytical methods developed under this effort can be used to develop rational structural

  19. Exact and quasi-classical density matrix and Wigner functions for a particle in the box and half space

    NASA Technical Reports Server (NTRS)

    Akhundova, E. A.; Dodonov, V. V.; Manko, V. I.

    1993-01-01

    The exact expressions for density matrix and Wigner functions of quantum systems are known only in special cases. Corresponding Hamiltonians are quadratic forms of Euclidean coordinates and momenta. In this paper we consider the problem of one-dimensional free particle movement in the bounded region 0 is less than x is less than a (including the case a = infinity).

  20. Distribution of trace elements in selected pulverized coals as a function of particle size and density

    USGS Publications Warehouse

    Senior, C.L.; Zeng, T.; Che, J.; Ames, M.R.; Sarofim, A.F.; Olmez, I.; Huggins, Frank E.; Shah, N.; Huffman, G.P.; Kolker, A.; Mroczkowski, S.; Palmer, C.; Finkelman, R.

    2000-01-01

    Trace elements in coal have diverse modes of occurrence that will greatly influence their behavior in many coal utilization processes. Mode of occurrence is important in determining the partitioning during coal cleaning by conventional processes, the susceptibility to oxidation upon exposure to air, as well as the changes in physical properties upon heating. In this study, three complementary methods were used to determine the concentrations and chemical states of trace elements in pulverized samples of four US coals: Pittsburgh, Illinois No. 6, Elkhorn and Hazard, and Wyodak coals. Neutron Activation Analysis (NAA) was used to measure the absolute concentration of elements in the parent coals and in the size- and density-fractionated samples. Chemical leaching and X-ray absorption fine structure (XAFS) spectroscopy were used to provide information on the form of occurrence of an element in the parent coals. The composition differences between size-segregated coal samples of different density mainly reflect the large density difference between minerals, especially pyrite, and the organic portion of the coal. The heavy density fractions are therefore enriched in pyrite and the elements associated with pyrite, as also shown by the leaching and XAFS methods. Nearly all the As is associated with pyrite in the three bituminous coals studied. The sub-bituminous coal has a very low content of pyrite and arsenic; in this coal arsenic appears to be primarily organically associated. Selenium is mainly associated with pyrite in the bituminous coal samples. In two bituminous coal samples, zinc is mostly in the form of ZnS or associated with pyrite, whereas it appears to be associated with other minerals in the other two coals. Zinc is also the only trace element studied that is significantly more concentrated in the smaller (45 to 63 ??m) coal particles.

  1. The density matrix renormalization group for strongly correlated electron systems: A generic implementation

    NASA Astrophysics Data System (ADS)

    Alvarez, G.

    2009-09-01

    The purpose of this paper is (i) to present a generic and fully functional implementation of the density-matrix renormalization group (DMRG) algorithm, and (ii) to describe how to write additional strongly-correlated electron models and geometries by using templated classes. Besides considering general models and geometries, the code implements Hamiltonian symmetries in a generic way and parallelization over symmetry-related matrix blocks. Program summaryProgram title: DMRG++ Catalogue identifier: AEDJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDJ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: See file LICENSE No. of lines in distributed program, including test data, etc.: 15 795 No. of bytes in distributed program, including test data, etc.: 83 454 Distribution format: tar.gz Programming language: C++, MPI Computer: PC, HP cluster Operating system: Any, tested on Linux Has the code been vectorized or parallelized?: Yes RAM: 1 GB (256 MB is enough to run included test) Classification: 23 External routines: BLAS and LAPACK Nature of problem: Strongly correlated electrons systems, display a broad range of important phenomena, and their study is a major area of research in condensed matter physics. In this context, model Hamiltonians are used to simulate the relevant interactions of a given compound, and the relevant degrees of freedom. These studies rely on the use of tight-binding lattice models that consider electron localization, where states on one site can be labeled by spin and orbital degrees of freedom. The calculation of properties from these Hamiltonians is a computational intensive problem, since the Hilbert space over which these Hamiltonians act grows exponentially with the number of sites on the lattice. Solution method: The DMRG is a numerical variational technique to study quantum many body Hamiltonians. For one-dimensional and quasi one-dimensional systems, the

  2. Higher-order adaptive finite-element methods for orbital-free density functional theory

    SciTech Connect

    Motamarri, Phani; Iyer, Mrinal; Knap, Jaroslaw; Gavini, Vikram

    2012-08-15

    In the present work, we study various numerical aspects of higher-order finite-element discretizations of the non-linear saddle-point formulation of orbital-free density-functional theory. We first investigate the robustness of viable solution schemes by analyzing the solvability conditions of the discrete problem. We find that a staggered solution procedure where the potential fields are computed consistently for every trial electron-density is a robust solution procedure for higher-order finite-element discretizations. We next study the convergence properties of higher-order finite-element discretizations of orbital-free density functional theory by considering benchmark problems that include calculations involving both pseudopotential as well as Coulomb singular potential fields. Our numerical studies suggest close to optimal rates of convergence on all benchmark problems for various orders of finite-element approximations considered in the present study. We finally investigate the computational efficiency afforded by various higher-order finite-element discretizations, which constitutes the main aspect of the present work, by measuring the CPU time for the solution of discrete equations on benchmark problems that include large Aluminum clusters. In these studies, we use mesh coarse-graining rates that are derived from error estimates and an a priori knowledge of the asymptotic solution of the far-field electronic fields. Our studies reveal a significant 100-1000 fold computational savings afforded by the use of higher-order finite-element discretization, alongside providing the desired chemical accuracy. We consider this study as a step towards developing a robust and computationally efficient discretization of electronic structure calculations using the finite-element basis.

  3. Investigation of Product Performance of Al-Metal Matrix Composites Brake Disc using Finite Element Analysis

    NASA Astrophysics Data System (ADS)

    Fatchurrohman, N.; Marini, C. D.; Suraya, S.; Iqbal, AKM Asif

    2016-02-01

    The increasing demand of fuel efficiency and light weight components in automobile sectors have led to the development of advanced material parts with improved performance. A specific class of MMCs which has gained a lot of attention due to its potential is aluminium metal matrix composites (Al-MMCs). Product performance investigation of Al- MMCs is presented in this article, where an Al-MMCs brake disc is analyzed using finite element analysis. The objective is to identify the potentiality of replacing the conventional iron brake disc with Al-MMCs brake disc. The simulation results suggested that the MMCs brake disc provided better thermal and mechanical performance as compared to the conventional cast iron brake disc. Although, the Al-MMCs brake disc dissipated higher maximum temperature compared to cast iron brake disc's maximum temperature. The Al-MMCs brake disc showed a well distributed temperature than the cast iron brake disc. The high temperature developed at the ring of the disc and heat was dissipated in circumferential direction. Moreover, better thermal dissipation and conduction at brake disc rotor surface played a major influence on the stress. As a comparison, the maximum stress and strain of Al-MMCs brake disc was lower than that induced on the cast iron brake disc.

  4. Characterization of metal matrix composites by linear ultrasonics and finite element modeling.

    PubMed

    Chen, Xuesheng; Sharples, Steve D; Clark, Matt; Wright, David

    2013-02-01

    Titanium metal matrix composites (TiMMCs) offer advantages over traditional materials for aerospace applications due to the increased mechanical strength of the materials. But the non-destructive inspection of these materials, especially with ultrasound, is in an infancy stage. If the manufacturing process of TiMMC is not correctly controlled, then disbonds and voids between the fibers can result. The effective microstructure of the composite makes difficulty to interpret results from traditional ultrasound techniques because of the scattering caused by fibers; the scattering prevents the ultrasound from penetrating far into the composite region and produces a background signal masking any reflections from voids. In this paper, relatively low frequency ultrasound is used to probe the composite region, and the state of the composite (porosity) is inferred from the velocity of the ultrasound traversing the composite. The relationship between the velocity and porosity is complex in this regime, so finite element (FE) analysis is used to model the composite regions and relate the velocity to the porosity. The FE simulated results are validated by ultrasound velocity measurements. PMID:23363095

  5. Calculating three loop ladder and V-topologies for massive operator matrix elements by computer algebra

    NASA Astrophysics Data System (ADS)

    Ablinger, J.; Behring, A.; Blümlein, J.; De Freitas, A.; von Manteuffel, A.; Schneider, C.

    2016-05-01

    Three loop ladder and V-topology diagrams contributing to the massive operator matrix element AQg are calculated. The corresponding objects can all be expressed in terms of nested sums and recurrences depending on the Mellin variable N and the dimensional parameter ε. Given these representations, the desired Laurent series expansions in ε can be obtained with the help of our computer algebra toolbox. Here we rely on generalized hypergeometric functions and Mellin-Barnes representations, on difference ring algorithms for symbolic summation, on an optimized version of the multivariate Almkvist-Zeilberger algorithm for symbolic integration, and on new methods to calculate Laurent series solutions of coupled systems of differential equations. The solutions can be computed for general coefficient matrices directly for any basis also performing the expansion in the dimensional parameter in case it is expressible in terms of indefinite nested product-sum expressions. This structural result is based on new results of our difference ring theory. In the cases discussed we deal with iterative sum- and integral-solutions over general alphabets. The final results are expressed in terms of special sums, forming quasi-shuffle algebras, such as nested harmonic sums, generalized harmonic sums, and nested binomially weighted (cyclotomic) sums. Analytic continuations to complex values of N are possible through the recursion relations obeyed by these quantities and their analytic asymptotic expansions. The latter lead to a host of new constants beyond the multiple zeta values, the infinite generalized harmonic and cyclotomic sums in the case of V-topologies.

  6. Symmetry of Isoscalar Matrix Elements and Systematics in the sd and beginning of fp shells

    NASA Astrophysics Data System (ADS)

    Orce, J. N.; Petkov, P.; Velázquez, V.; McKay, C. J.; Lesher, S. R.; Choudry, S.; Mynk, M.; Linnemann, A.; Jolie, J.; von Brentano, P.; Werner, V.; Yates, S. W.; McEllistrem, M. T.

    2006-03-01

    A careful determination of the lifetime and measurement of the branching ratio for decay of the first 2T=1+ state in 42Sc has allowed an accurate experimental test of charge independence in the A = 42 isobaric triplet. A lifetime of 69(17) fs was measured at the University of Kentucky, while relative intensities for the 975 keV and 1586 keV transitions depopulating the first 2T=1+ state have been determined at the University of Cologne as 100(1) and 8(1), respectively. Both measurements give an isoscalar matrix element, M0, of 6.4(9) (W.u.)1/2. This result confirms charge independence for the A=42 isobaric triplet. Shell model calculations have been carried out for understanding the global trend of M0 values for A = 4n + 2 isobaric triplets ranging from A = 18 to A = 42. The 21 (T=1)+ → 01 (T=1)+ transition energies, reduced transition probabilities and M0 values are reproduced to a high degree of accuracy. The trend of M0 strength along the sd shell is interpreted in terms of the shell structure. Certain discrepancies arise at the extremes of the sd shell, for the A = 18 and A = 38 isobaric triplets, which might be explained in terms of the low valence space at the extremes of the sd shell.

  7. A measurement of the top quark mass with a matrix element method

    SciTech Connect

    Gibson, Adam Paul

    2006-01-01

    The authors present a measurement of the mass of the top quark. The event sample is selected from proton-antiproton collisions, at 1.96 TeV center-of-mass energy, observed with the CDF detector at Fermilab's Tevatron. They consider a 318 pb-1 dataset collected between March 2002 and August 2004. They select events that contain one energetic lepton, large missing transverse energy, exactly four energetic jets, and at least one displaced vertex b tag. The analysis uses leading-order t$\\bar{t}$ and background matrix elements along with parameterized parton showering to construct event-by-event likelihoods as a function of top quark mass. From the 63 events observed with the 318 pb-1 dataset they extract a top quark mass of 172.0 ± 2.6(stat) ± 3.3(syst) GeV/c2 from the joint likelihood. The mean expected statistical uncertainty is 3.2 GeV/c2 for m $\\bar{t}$ = 178 GTeV/c2 and 3.1 GeV/c2 for m $\\bar{t}$ = 172.5 GeV/c2. The systematic error is dominated by the uncertainty of the jet energy scale.

  8. Theoretical uncertainties in the nuclear matrix elements of neutrinoless double beta decay: The transition operator

    SciTech Connect

    Menéndez, Javier

    2013-12-30

    We explore the theoretical uncertainties related to the transition operator of neutrinoless double-beta (0νββ) decay. The transition operator used in standard calculations is a product of one-body currents, that can be obtained phenomenologically as in Tomoda [1] or Šimkovic et al. [2]. However, corrections to the operator are hard to obtain in the phenomenological approach. Instead, we calculate the 0νββ decay operator in the framework of chiral effective theory (EFT), which gives a systematic order-by-order expansion of the transition currents. At leading orders in chiral EFT we reproduce the standard one-body currents of Refs. [1] and [2]. Corrections appear as two-body (2b) currents predicted by chiral EFT. We compute the effects of the leading 2b currents to the nuclear matrix elements of 0νββ decay for several transition candidates. The 2b current contributions are related to the quenching of Gamow-Teller transitions found in nuclear structure calculations.

  9. Characterization of metal matrix composites by linear ultrasonics and finite element modeling.

    PubMed

    Chen, Xuesheng; Sharples, Steve D; Clark, Matt; Wright, David

    2013-02-01

    Titanium metal matrix composites (TiMMCs) offer advantages over traditional materials for aerospace applications due to the increased mechanical strength of the materials. But the non-destructive inspection of these materials, especially with ultrasound, is in an infancy stage. If the manufacturing process of TiMMC is not correctly controlled, then disbonds and voids between the fibers can result. The effective microstructure of the composite makes difficulty to interpret results from traditional ultrasound techniques because of the scattering caused by fibers; the scattering prevents the ultrasound from penetrating far into the composite region and produces a background signal masking any reflections from voids. In this paper, relatively low frequency ultrasound is used to probe the composite region, and the state of the composite (porosity) is inferred from the velocity of the ultrasound traversing the composite. The relationship between the velocity and porosity is complex in this regime, so finite element (FE) analysis is used to model the composite regions and relate the velocity to the porosity. The FE simulated results are validated by ultrasound velocity measurements.

  10. Green's functions and matrix elements in the Furry picture for the electroweak theory with a non-Abelian external field

    NASA Astrophysics Data System (ADS)

    Gavrilov, S. P.; Gitman, D. M.

    1993-05-01

    We obtain explict expressions of all types of Green's functions in the Furry picture of the electroweak theory with a free, non-Abelian external field, by solving the corresponding one-particle equations. We also give the expressions for the matrix elements of simple processes in an external field.

  11. A comparison of measured and calculated thermal stresses in a hybrid metal matrix composite spar cap element

    NASA Technical Reports Server (NTRS)

    Jenkins, J. M.; Taylor, A. H.; Sakata, I. F.

    1985-01-01

    A hybrid spar of titanium with an integrally brazed composite, consisting of an aluminum matrix reinforced with boron-carbide-coated fibers, was heated in an oven and the resulting thermal stresses were measured. Uniform heating of the spar in an oven resulted in thermal stresses arising from the effects of dissimilar materials and anisotropy of the metal matrix composite. Thermal stresses were calculated from a finite element structural model using anisotropic material properties deduced from constituent properties and rules of mixtures. Comparisons of calculated thermal stresses with measured thermal stresses on the spar are presented. It was shown that failure to account for anisotropy in the metal matrix composite elements would result in large errors in correlating measured and calculated thermal stresses. It was concluded that very strong material characterization efforts are required to predict accurate thermal stresses in anisotropic composite structures.

  12. Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes

    SciTech Connect

    Harris, Travis V.; Morokuma, Keiji; Kurashige, Yuki; Yanai, Takeshi

    2014-02-07

    The applicability of ab initio multireference wavefunction-based methods to the study of magnetic complexes has been restricted by the quickly rising active-space requirements of oligonuclear systems and dinuclear complexes with S > 1 spin centers. Ab initio density matrix renormalization group (DMRG) methods built upon an efficient parameterization of the correlation network enable the use of much larger active spaces, and therefore may offer a way forward. Here, we apply DMRG-CASSCF to the dinuclear complexes [Fe{sub 2}OCl{sub 6}]{sup 2−} and [Cr{sub 2}O(NH{sub 3}){sub 10}]{sup 4+}. After developing the methodology through systematic basis set and DMRG M testing, we explore the effects of extended active spaces that are beyond the limit of conventional methods. We find that DMRG-CASSCF with active spaces including the metal d orbitals, occupied bridging-ligand orbitals, and their virtual double shells already capture a major portion of the dynamic correlation effects, accurately reproducing the experimental magnetic coupling constant (J) of [Fe{sub 2}OCl{sub 6}]{sup 2−} with (16e,26o), and considerably improving the smaller active space results for [Cr{sub 2}O(NH{sub 3}){sub 10}]{sup 4+} with (12e,32o). For comparison, we perform conventional MRCI+Q calculations and find the J values to be consistent with those from DMRG-CASSCF. In contrast to previous studies, the higher spin states of the two systems show similar deviations from the Heisenberg spectrum, regardless of the computational method.

  13. Density matrix embedding theory studies of the two-dimensional Hubbard model

    NASA Astrophysics Data System (ADS)

    Zheng, Bo-Xiao

    Density matrix embedding theory (DMET) provides a quantum embedding framework to compute the electronic structure in strongly correlated lattice systems. It has been applied to various model Hamiltonians and ab initio systems. In this talk, I will review the results obtained in the two-dimensional one-band Hubbard model using DMET. Over the last years, we mapped a calibrated ground-state phase diagram of the two-dimensional Hubbard model, concerning magnetic, superconducting and various inhomogeneous phases. Based on the results from this work, as well as the consistent data from other numerical methods, we are able to conclude that many parts of the Hubbard phase diagram is already settled up to an accurate energy scale of 0.001t. Recently, by using large-scale auxiliary-field quantum Monte Carlo (AFQMC) in the impurity problem, we are able to treat much larger embedded clusters at half-filling (and with the constrained path approximation at non-half-filling), which provides a deeper understanding on the finite-size effects of energy and observables in both quantum embedding and finite cluster numerical methods. Finally, we systematically investigated the putative inhomogeneous phases in the underdoped, strong coupling Hubbard model, proposing new inhomogeneous patterns as strong candidates for the ground state. Reference: [1] Bo-Xiao Zheng, Garnet K.-L. Chan, arXiv:1504.01784 [2] J.P.F. Leblanc, Andrey E. Antipov, et al., arXiv:1505.02290 We acknowledge funding from the US Department of Energy, Office of Science, through DE-SC0008624 and DE-SC0010530. This work was also performed as part of the Simons Collaboration on the Many Electron Problem, sponsored by the Simons Foundation.

  14. Increased extracellular matrix density decreases MCF10A breast cell acinus formation in 3D culture conditions.

    PubMed

    Lance, Amanda; Yang, Chih-Chao; Swamydas, Muthulekha; Dean, Delphine; Deitch, Sandy; Burg, Karen J L; Dréau, Didier

    2016-01-01

    The extracellular matrix (ECM) contributes to the generation and dynamic of normal breast tissue, in particular to the generation of polarized acinar and ductal structures. In vitro 3D culture conditions, including variations in the composition of the ECM, have been shown to directly influence the formation and organization of acinus-like and duct-like structures. Furthermore, the density of the ECM appears to also play a role in the normal mammary tissue and tumour formation. Here we show that the density of the ECM directly influences the number, organization and function of breast acini. Briefly, non-malignant human breast MCF10A cells were incubated in increasing densities of a Matrigel®-collagen I matrix. Elastic moduli near and distant to the acinus structures were measured by atomic force microscopy, and the number of acinus structures was determined. Immunochemistry was used to investigate the expression levels of E-cadherin, laminin, matrix metalloproteinase-14 and ß-casein in MCF10A cells. The modulus of the ECM was significantly increased near the acinus structures and the number of acinus structures decreased with the increase in Matrigel-collagen I density. As evaluated by the expression of laminin, the organization of the acinus structures present was altered as the density of the ECM increased. Increases in both E-cadherin and MMP14 expression by MCF10A cells as ECM density increased were also observed. In contrast, MCF10A cells expressed lower ß-casein levels as the ECM density increased. Taken together, these observations highlight the key role of ECM density in modulating the number, organization and function of breast acini.

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

    SciTech Connect

    Motamarri, P.; Nowak, M.R.; Leiter, K.; Knap, J.; Gavini, V.

    2013-11-15

    We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn–Sham density-functional theory (DFT). To this end, we develop an a priori mesh-adaption technique to construct a close to optimal finite-element discretization of the problem. We further propose an efficient solution strategy for solving the discrete eigenvalue problem by using spectral finite-elements in conjunction with Gauss–Lobatto quadrature, and a Chebyshev acceleration technique for computing the occupied eigenspace. The proposed approach has been observed to provide a staggering 100–200-fold computational advantage over the solution of a generalized eigenvalue problem. Using the proposed solution procedure, we investigate the computational efficiency afforded by higher-order finite-element discretizations of the Kohn–Sham DFT problem. Our studies suggest that staggering computational savings—of the order of 1000-fold—relative to linear finite-elements can be realized, for both all-electron and local pseudopotential calculations, by using higher-order finite-element discretizations. On all the benchmark systems studied, we observe diminishing returns in computational savings beyond the sixth-order for accuracies commensurate with chemical accuracy, suggesting that the hexic spectral-element may be an optimal choice for the finite-element discretization of the Kohn–Sham DFT problem. A comparative study of the computational efficiency of the proposed higher-order finite-element discretizations suggests that the performance of finite-element basis is competing with the plane-wave discretization for non-periodic local pseudopotential calculations, and compares to the Gaussian basis for all-electron calculations to within an order of magnitude. Further, we demonstrate the capability of the proposed approach to compute the electronic structure of a metallic system containing 1688

  16. Correlation between bone mineral density and serum trace elements in response to supervised aerobic training in older adults

    PubMed Central

    Alghadir, Ahmad H; Gabr, Sami A; Al-Eisa, Einas S; Alghadir, Muaz H

    2016-01-01

    . Conclusion The observed changes in the levels of Ca, Mn, Cu, and Zn were shown to be positively correlated with improved bone mass density among control and osteoporosis subjects of both sexes. These results demonstrate that aerobic exercise of moderate intensity might protect bone and cartilage by regulation of body trace elements which are involved in the biosynthesis of bone matrix structures and inhibition of bone resorption process via a proposed anti-free radical mechanism. PMID:27013870

  17. Floating matrix tablets based on low density foam powder: effects of formulation and processing parameters on drug release.

    PubMed

    Streubel, A; Siepmann, J; Bodmeier, R

    2003-01-01

    The aim of this study was to develop and physicochemically characterize single unit, floating controlled drug delivery systems consisting of (i). polypropylene foam powder, (ii). matrix-forming polymer(s), (iii). drug, and (iv). filler (optional). The highly porous foam powder provided low density and, thus, excellent in vitro floating behavior of the tablets. All foam powder-containing tablets remained floating for at least 8 h in 0.1 N HCl at 37 degrees C. Different types of matrix-forming polymers were studied: hydroxypropyl methylcellulose (HPMC), polyacrylates, sodium alginate, corn starch, carrageenan, gum guar and gum arabic. The tablets eroded upon contact with the release medium, and the relative importance of drug diffusion, polymer swelling and tablet erosion for the resulting release patterns varied significantly with the type of matrix former. The release rate could effectively be modified by varying the "matrix-forming polymer/foam powder" ratio, the initial drug loading, the tablet geometry (radius and height), the type of matrix-forming polymer, the use of polymer blends and the addition of water-soluble or water-insoluble fillers (such as lactose or microcrystalline cellulose). The floating behavior of the low density drug delivery systems could successfully be combined with accurate control of the drug release patterns.

  18. Fabricating high-density magnetic storage elements by low-dose ion beam irradiation

    SciTech Connect

    Neb, R.; Sebastian, T.; Pirro, P.; Hillebrands, B.; Pofahl, S.; Schaefer, R.; Reuscher, B.

    2012-09-10

    We fabricate magnetic storage elements by irradiating an antiferromagnetically coupled ferromagnetic/nonmagnetic/ferromagnetic trilayer by a low-dose ion beam. The irradiated areas become ferromagnetically coupled and are capable of storing information if their size is small enough. We employ Fe/Cr/Fe trilayers and a 30 keV focused Ga{sup +}-ion beam to demonstrate the working principle for a storage array with a bit density of 7 Gbit/in.{sup 2}. Micromagnetic simulations suggest that bit densities of at least two magnitudes of order larger should be possible.

  19. Ground-state properties of third-row elements with nonlocal density functionals

    SciTech Connect

    Bagno, P.; Jepsen, O.; Gunnarsson, O.

    1989-07-15

    The cohesive energy, the lattice parameter, and the bulk modulus of third-row elements are calculated using the Langreth-Mehl-Hu (LMH), the Perdew-Wang (PW), and the gradient expansion functionals. The PW functional is found to give somewhat better results than the LMH functional and both are found to typically remove half the errors in the local-spin-density (LSD) approximation, while the gradient expansion gives worse results than the local-density approximation. For Fe both the LMH and PW functionals correctly predict a ferromagnetic bcc ground state, while the LSD approximation and the gradient expansion predict a nonmagnetic fcc ground state.

  20. DERIVING PLASMA DENSITIES AND ELEMENTAL ABUNDANCES FROM SERTS DIFFERENTIAL EMISSION MEASURE ANALYSIS

    SciTech Connect

    Schmelz, J. T.; Kimble, J. A.; Saba, J. L. R.

    2012-09-20

    We use high-resolution spectral emission line data obtained by the SERTS instrument during three rocket flights to demonstrate a new approach for constraining electron densities of solar active region plasma. We apply differential emission measure (DEM) forward-fitting techniques to characterize the multithermal solar plasma producing the observed EUV spectra, with constraints on the high-temperature plasma from the Yohkoh Soft X-ray Telescope. In this iterative process, we compare line intensities predicted by an input source distribution to observed line intensities for multiple iron ion species, and search a broad range of densities to optimize {chi}{sup 2} simultaneously for the many available density-sensitive lines. This produces a density weighted by the DEM, which appears to be useful for characterizing the bulk of the emitting plasma over a significant range of temperature. This 'DEM-weighted density' technique is complementary to the use of density-sensitive line ratios and less affected by uncertainties in atomic data and ionization fraction for any specific line. Once the DEM shape and the DEM-weighted density have been established from the iron lines, the relative elemental abundances can be determined for other lines in the spectrum. We have also identified spectral lines in the SERTS wavelength range that may be problematic.

  1. Deriving Plasma Densities and Elemental Abundances from SERTS Differential Emission Measure Analysis

    NASA Technical Reports Server (NTRS)

    Schmelz, J. T.; Kimble, J. A.; Saba, J. L. R.

    2012-01-01

    We use high-resolution spectral emission line data obtained by the SERTS instrument during three rocket flights to demonstrate a new approach for constraining electron densities of solar active region plasma.We apply differential emission measure (DEM) forward-fitting techniques to characterize the multithermal solar plasma producing the observed EUV spectra, with constraints on the high-temperature plasma from the Yohkoh Soft X-ray Telescope. In this iterative process, we compare line intensities predicted by an input source distribution to observed line intensities for multiple iron ion species, and search a broad range of densities to optimize chi-square simultaneously for the many available density-sensitive lines. This produces a density weighted by the DEM, which appears to be useful for characterizing the bulk of the emitting plasma over a significant range of temperature. This "DEM-weighted density" technique is complementary to the use of density-sensitive line ratios and less affected by uncertainties in atomic data and ionization fraction for any specific line. Once the DEM shape and the DEM-weighted density have been established from the iron lines, the relative elemental abundances can be determined for other lines in the spectrum. We have also identified spectral lines in the SERTS wavelength range that may be problematic

  2. Efficient tree tensor network states (TTNS) for quantum chemistry: Generalizations of the density matrix renormalization group algorithm

    NASA Astrophysics Data System (ADS)

    Nakatani, Naoki; Chan, Garnet Kin-Lic

    2013-04-01

    We investigate tree tensor network states for quantum chemistry. Tree tensor network states represent one of the simplest generalizations of matrix product states and the density matrix renormalization group. While matrix product states encode a one-dimensional entanglement structure, tree tensor network states encode a tree entanglement structure, allowing for a more flexible description of general molecules. We describe an optimal tree tensor network state algorithm for quantum chemistry. We introduce the concept of half-renormalization which greatly improves the efficiency of the calculations. Using our efficient formulation we demonstrate the strengths and weaknesses of tree tensor network states versus matrix product states. We carry out benchmark calculations both on tree systems (hydrogen trees and π-conjugated dendrimers) as well as non-tree molecules (hydrogen chains, nitrogen dimer, and chromium dimer). In general, tree tensor network states require much fewer renormalized states to achieve the same accuracy as matrix product states. In non-tree molecules, whether this translates into a computational savings is system dependent, due to the higher prefactor and computational scaling associated with tree algorithms. In tree like molecules, tree network states are easily superior to matrix product states. As an illustration, our largest dendrimer calculation with tree tensor network states correlates 110 electrons in 110 active orbitals.

  3. Efficient tree tensor network states (TTNS) for quantum chemistry: generalizations of the density matrix renormalization group algorithm.

    PubMed

    Nakatani, Naoki; Chan, Garnet Kin-Lic

    2013-04-01

    We investigate tree tensor network states for quantum chemistry. Tree tensor network states represent one of the simplest generalizations of matrix product states and the density matrix renormalization group. While matrix product states encode a one-dimensional entanglement structure, tree tensor network states encode a tree entanglement structure, allowing for a more flexible description of general molecules. We describe an optimal tree tensor network state algorithm for quantum chemistry. We introduce the concept of half-renormalization which greatly improves the efficiency of the calculations. Using our efficient formulation we demonstrate the strengths and weaknesses of tree tensor network states versus matrix product states. We carry out benchmark calculations both on tree systems (hydrogen trees and π-conjugated dendrimers) as well as non-tree molecules (hydrogen chains, nitrogen dimer, and chromium dimer). In general, tree tensor network states require much fewer renormalized states to achieve the same accuracy as matrix product states. In non-tree molecules, whether this translates into a computational savings is system dependent, due to the higher prefactor and computational scaling associated with tree algorithms. In tree like molecules, tree network states are easily superior to matrix product states. As an illustration, our largest dendrimer calculation with tree tensor network states correlates 110 electrons in 110 active orbitals.

  4. Assessment of a hybrid finite element-transfer matrix model for flat structures with homogeneous acoustic treatments.

    PubMed

    Alimonti, Luca; Atalla, Noureddine; Berry, Alain; Sgard, Franck

    2014-05-01

    Modeling complex vibroacoustic systems including poroelastic materials using finite element based methods can be unfeasible for practical applications. For this reason, analytical approaches such as the transfer matrix method are often preferred to obtain a quick estimation of the vibroacoustic parameters. However, the strong assumptions inherent within the transfer matrix method lead to a lack of accuracy in the description of the geometry of the system. As a result, the transfer matrix method is inherently limited to the high frequency range. Nowadays, hybrid substructuring procedures have become quite popular. Indeed, different modeling techniques are typically sought to describe complex vibroacoustic systems over the widest possible frequency range. As a result, the flexibility and accuracy of the finite element method and the efficiency of the transfer matrix method could be coupled in a hybrid technique to obtain a reduction of the computational burden. In this work, a hybrid methodology is proposed. The performances of the method in predicting the vibroacoutic indicators of flat structures with attached homogeneous acoustic treatments are assessed. The results prove that, under certain conditions, the hybrid model allows for a reduction of the computational effort while preserving enough accuracy with respect to the full finite element solution.

  5. Constrained positive matrix factorization: Elemental ratios, spatial distinction, and chemical transport model source contributions

    NASA Astrophysics Data System (ADS)

    Sturtz, Timothy M.

    Source apportionment models attempt to untangle the relationship between pollution sources and the impacts at downwind receptors. Two frameworks of source apportionment models exist: source-oriented and receptor-oriented. Source based apportionment models use presumed emissions and atmospheric processes to estimate the downwind source contributions. Conversely, receptor based models leverage speciated concentration data from downwind receptors and apply statistical methods to predict source contributions. Integration of both source-oriented and receptor-oriented models could lead to a better understanding of the implications sources have on the environment and society. The research presented here investigated three different types of constraints applied to the Positive Matrix Factorization (PMF) receptor model within the framework of the Multilinear Engine (ME-2): element ratio constraints, spatial separation constraints, and chemical transport model (CTM) source attribution constraints. PM10-2.5 mass and trace element concentrations were measured in Winston-Salem, Chicago, and St. Paul at up to 60 sites per city during two different seasons in 2010. PMF was used to explore the underlying sources of variability. Information on previously reported PM10-2.5 tire and brake wear profiles were used to constrain these features in PMF by prior specification of selected species ratios. We also modified PMF to allow for combining the measurements from all three cities into a single model while preserving city-specific soil features. Relatively minor differences were observed between model predictions with and without the prior ratio constraints, increasing confidence in our ability to identify separate brake wear and tire wear features. Using separate data, source contributions to total fine particle carbon predicted by a CTM were incorporated into the PMF receptor model to form a receptor-oriented hybrid model. The level of influence of the CTM versus traditional PMF was

  6. Reanalysis of nuclear spin matrix elements for dark matter spin-dependent scattering

    NASA Astrophysics Data System (ADS)

    Cannoni, M.

    2013-04-01

    We show how to include in the existing calculations for nuclei other than Xe129 and Xe131 the corrections to the isovector coupling arising in chiral effective field theory recently found in Menendez et al. [Phys. Rev. D 86, 103511 (2012)PRVDAQ1550-7998]. The dominant, momentum-independent, two-body current effect can be taken into account by formally redefining the static spin matrix elements ⟨Sp,n⟩. By further using the normalized form factor at q≠0 built with the one-body level structure functions, we show that the weakly interacting massive particles (WIMP)-nucleus cross section and the upper limits on the WIMP-nucleon cross sections coincide with the ones derived by using the exact functions at the two-body level. We explicitly show it in the case of XENON100 limits on the WIMP-neutron cross section, and we recalculate the limits on the WIMP-proton spin-dependent cross section set by COUPP. We also give practical formulas to obtain ⟨Sp,n⟩ given the structure functions in the various formalisms and notations existing in the literature. We argue that the standard treatment of the spin-dependent cross section in terms of three independent isospin functions, S00(q), S11(q), and S01(q), is redundant in the sense that the interference function S01(q) is the double product |S01(q)|=2S00(q)S11(q) even when including the new effective field theory corrections.

  7. FERM3D: A finite element R-matrix electron molecule scattering code

    NASA Astrophysics Data System (ADS)

    Tonzani, Stefano

    2007-01-01

    FERM3D is a three-dimensional finite element program, for the elastic scattering of a low energy electron from a general polyatomic molecule, which is converted to a potential scattering problem. The code is based on tricubic polynomials in spherical coordinates. The electron-molecule interaction is treated as a sum of three terms: electrostatic, exchange, and polarization. The electrostatic term can be extracted directly from ab initio codes ( GAUSSIAN 98 in the work described here), while the exchange term is approximated using a local density functional. A local polarization potential based on density functional theory [C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785] describes the long range attraction to the molecular target induced by the scattering electron. Photoionization calculations are also possible and illustrated in the present work. The generality and simplicity of the approach is important in extending electron-scattering calculations to more complex targets than it is possible with other methods. Program summaryTitle of program:FERM3D Catalogue identifier:ADYL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYL_v1_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer for which the program is designed and others on which it has been tested:Intel Xeon, AMD Opteron 64 bit, Compaq Alpha Operating systems or monitors under which the program has been tested:HP Tru64 Unix v5.1, Red Hat Linux Enterprise 3 Programming language used:Fortran 90 Memory required to execute with typical data:900 MB (neutral CO 2), 2.3 GB (ionic CO 2), 1.4 GB (benzene) No. of bits in a word:32 No. of processors used:1 Has the code been vectorized?:No No. of lines in distributed program, including test data, etc.:58 383 No. of bytes in distributed program, including test data, etc.:561 653 Distribution format:tar.gzip file CPC Program library subprograms used:ADDA, ACDP Nature of physical problem:Scattering of an

  8. Design and expected performance of a fast neutron attenuation probe for light element density measurements

    NASA Astrophysics Data System (ADS)

    Sweany, M.; Marleau, P.

    2016-10-01

    We present the design and expected performance of a proof-of-concept 32 channel material identification system. Our system is based on the energy-dependent attenuation of fast neutrons for four elements: hydrogen, carbon, nitrogen and oxygen. We describe a new approach to obtaining a broad range of neutron energies to probe a sample, as well as our technique for reconstructing the molar densities within a sample. The system's performance as a function of time-of-flight energy resolution is explored using a Geant4-based Monte Carlo. Our results indicate that, with the expected detector response of our system, we will be able to determine the molar density of all four elements to within a 20-30% accuracy in a two hour scan time. In many cases this error is systematically low, thus the ratio between elements is more accurate. This degree of accuracy is enough to distinguish, for example, a sample of water from a sample of pure hydrogen peroxide: the ratio of oxygen to hydrogen is reconstructed to within 8±0.5% of the true value. Finally, with future algorithm development that accounts for backgrounds caused by scattering within the sample itself, the accuracy of molar densities, not ratios, may improve to the 5-10% level for a two hour scan time.

  9. Design and expected performance of a fast neutron attenuation probe for light element density measurements

    DOE PAGES

    Sweany, M.; Marleau, P.

    2016-07-08

    In this paper, we present the design and expected performance of a proof-of-concept 32 channel material identification system. Our system is based on the energy-dependent attenuation of fast neutrons for four elements: hydrogen, carbon, nitrogen and oxygen. We describe a new approach to obtaining a broad range of neutron energies to probe a sample, as well as our technique for reconstructing the molar densities within a sample. The system's performance as a function of time-of-flight energy resolution is explored using a Geant4-based Monte Carlo. Our results indicate that, with the expected detector response of our system, we will be ablemore » to determine the molar density of all four elements to within a 20–30% accuracy in a two hour scan time. In many cases this error is systematically low, thus the ratio between elements is more accurate. This degree of accuracy is enough to distinguish, for example, a sample of water from a sample of pure hydrogen peroxide: the ratio of oxygen to hydrogen is reconstructed to within 8±0.5% of the true value. Lastly, with future algorithm development that accounts for backgrounds caused by scattering within the sample itself, the accuracy of molar densities, not ratios, may improve to the 5–10% level for a two hour scan time.« less

  10. Investigating the effect of tablet thickness and punch curvature on density distribution using finite elements method.

    PubMed

    Diarra, Harona; Mazel, Vincent; Busignies, Virginie; Tchoreloff, Pierre

    2015-09-30

    Finite elements method was used to study the influence of tablet thickness and punch curvature on the density distribution inside convex faced (CF) tablets. The modeling of the process was conducted on 2 pharmaceutical excipients (anhydrous calcium phosphate and microcrystalline cellulose) by using Drucker-Prager Cap model in Abaqus(®) software. The parameters of the model were obtained from experimental tests. Several punch shapes based on industrial standards were used. A flat-faced (FF) punch and 3 convex faced (CF) punches (8R11, 8R8 and 8R6) with a diameter of 8mm were chosen. Different tablet thicknesses were studied at a constant compression force. The simulation of the compaction of CF tablets with increasing thicknesses showed an important change on the density distribution inside the tablet. For smaller thicknesses, low density zones are located toward the center. The density is not uniform inside CF tablets and the center of the 2 faces appears with low density whereas the distribution inside FF tablets is almost independent of the tablet thickness. These results showed that FF and CF tablets, even obtained at the same compression force, do not have the same density at the center of the compact. As a consequence differences in tensile strength, as measured by diametral compression, are expected. This was confirmed by experimental tests. PMID:26200746

  11. Matrix RGD ligand density and L1CAM-mediated Schwann cell interactions synergistically enhance neurite outgrowth.

    PubMed

    Romano, Nicole H; Madl, Christopher M; Heilshorn, Sarah C

    2015-01-01

    The innate biological response to peripheral nerve injury involves a complex interplay of multiple molecular cues to guide neurites across the injury gap. Many current strategies to stimulate regeneration take inspiration from this biological response. However, little is known about the balance of cell-matrix and Schwann cell-neurite dynamics required for regeneration of neural architectures. We present an engineered extracellular matrix (eECM) microenvironment with tailored cell-matrix and cell-cell interactions to study their individual and combined effects on neurite outgrowth. This eECM regulates cell-matrix interactions by presenting integrin-binding RGD (Arg-Gly-Asp) ligands at specified densities. Simultaneously, the addition or exclusion of nerve growth factor (NGF) is used to modulate L1CAM-mediated Schwann cell-neurite interactions. Individually, increasing the RGD ligand density from 0.16 to 3.2mM resulted in increasing neurite lengths. In matrices presenting higher RGD ligand densities, neurite outgrowth was synergistically enhanced in the presence of soluble NGF. Analysis of Schwann cell migration and co-localization with neurites revealed that NGF enhanced cooperative outgrowth between the two cell types. Interestingly, neurites in NGF-supplemented conditions were unable to extend on the surrounding eECM without the assistance of Schwann cells. Blocking studies revealed that L1CAM is primarily responsible for these Schwann cell-neurite interactions. Without NGF supplementation, neurite outgrowth was unaffected by L1CAM blocking or the depletion of Schwann cells. These results underscore the synergistic interplay between cell-matrix and cell-cell interactions in enhancing neurite outgrowth for peripheral nerve regeneration. PMID:25308870

  12. Analysis of tablet compaction. II. Finite element analysis of density distributions in convex tablets.

    PubMed

    Sinka, I C; Cunningham, J C; Zavaliangos, A

    2004-08-01

    A Drucker-Prager/cap constitutive model, where the elastic and plastic model parameters are expressed as a function of relative density (RD), was presented in a companion article together with experimental calibration procedures. Here, we examine the RD distribution in curved-faced tablets with special reference to the die wall lubrication conditions. The compaction of powders is examined using finite element analysis, which involves the following factors: constitutive behavior of powder, friction between powder and tooling, geometry of die and punches, sequence of punch motions, and initial conditions that result from die fill. The predictions of the model are validated using experimental RD maps. It is shown that different die wall lubrication conditions induce opposite density distribution trends in identical tablets (weight, height, and material). The importance of the internal tablet structure is illustrated with respect to break force, failure mode, and friability: it is demonstrated that for a given average tablet density the break force and failure mode are not unique. Also, tablet regions having lower density locally have higher propensity for damage. The applicability of finite element analysis for optimizations of formulation design, process development, tablet image, and tool design is discussed.

  13. Measurements of continuum lowering in solid-density plasmas created from elements and compounds.

    PubMed

    Ciricosta, O; Vinko, S M; Barbrel, B; Rackstraw, D S; Preston, T R; Burian, T; Chalupský, J; Cho, B I; Chung, H-K; Dakovski, G L; Engelhorn, K; Hájková, V; Heimann, P; Holmes, M; Juha, L; Krzywinski, J; Lee, R W; Toleikis, S; Turner, J J; Zastrau, U; Wark, J S

    2016-01-01

    The effect of a dense plasma environment on the energy levels of an embedded ion is usually described in terms of the lowering of its continuum level. For strongly coupled plasmas, the phenomenon is intimately related to the equation of state; hence, an accurate treatment is crucial for most astrophysical and inertial-fusion applications, where the case of plasma mixtures is of particular interest. Here we present an experiment showing that the standard density-dependent analytical models are inadequate to describe solid-density plasmas at the temperatures studied, where the reduction of the binding energies for a given species is unaffected by the different plasma environment (ion density) in either the element or compounds of that species, and can be accurately estimated by calculations only involving the energy levels of an isolated neutral atom. The results have implications for the standard approaches to the equation of state calculations.

  14. Measurements of continuum lowering in solid-density plasmas created from elements and compounds

    PubMed Central

    Ciricosta, O.; Vinko, S. M.; Barbrel, B.; Rackstraw, D. S.; Preston, T. R.; Burian, T.; Chalupský, J.; Cho, B. I.; Chung, H. -K.; Dakovski, G. L.; Engelhorn, K.; Hájková, V.; Heimann, P.; Holmes, M.; Juha, L.; Krzywinski, J.; Lee, R. W.; Toleikis, S.; Turner, J. J.; Zastrau, U.; Wark, J. S.

    2016-01-01

    The effect of a dense plasma environment on the energy levels of an embedded ion is usually described in terms of the lowering of its continuum level. For strongly coupled plasmas, the phenomenon is intimately related to the equation of state; hence, an accurate treatment is crucial for most astrophysical and inertial-fusion applications, where the case of plasma mixtures is of particular interest. Here we present an experiment showing that the standard density-dependent analytical models are inadequate to describe solid-density plasmas at the temperatures studied, where the reduction of the binding energies for a given species is unaffected by the different plasma environment (ion density) in either the element or compounds of that species, and can be accurately estimated by calculations only involving the energy levels of an isolated neutral atom. The results have implications for the standard approaches to the equation of state calculations. PMID:27210741

  15. Measurements of continuum lowering in solid-density plasmas created from elements and compounds

    NASA Astrophysics Data System (ADS)

    Ciricosta, O.; Vinko, S. M.; Barbrel, B.; Rackstraw, D. S.; Preston, T. R.; Burian, T.; Chalupský, J.; Cho, B. I.; Chung, H.-K.; Dakovski, G. L.; Engelhorn, K.; Hájková, V.; Heimann, P.; Holmes, M.; Juha, L.; Krzywinski, J.; Lee, R. W.; Toleikis, S.; Turner, J. J.; Zastrau, U.; Wark, J. S.

    2016-05-01

    The effect of a dense plasma environment on the energy levels of an embedded ion is usually described in terms of the lowering of its continuum level. For strongly coupled plasmas, the phenomenon is intimately related to the equation of state; hence, an accurate treatment is crucial for most astrophysical and inertial-fusion applications, where the case of plasma mixtures is of particular interest. Here we present an experiment showing that the standard density-dependent analytical models are inadequate to describe solid-density plasmas at the temperatures studied, where the reduction of the binding energies for a given species is unaffected by the different plasma environment (ion density) in either the element or compounds of that species, and can be accurately estimated by calculations only involving the energy levels of an isolated neutral atom. The results have implications for the standard approaches to the equation of state calculations.

  16. Measurements of continuum lowering in solid-density plasmas created from elements and compounds.

    PubMed

    Ciricosta, O; Vinko, S M; Barbrel, B; Rackstraw, D S; Preston, T R; Burian, T; Chalupský, J; Cho, B I; Chung, H-K; Dakovski, G L; Engelhorn, K; Hájková, V; Heimann, P; Holmes, M; Juha, L; Krzywinski, J; Lee, R W; Toleikis, S; Turner, J J; Zastrau, U; Wark, J S

    2016-01-01

    The effect of a dense plasma environment on the energy levels of an embedded ion is usually described in terms of the lowering of its continuum level. For strongly coupled plasmas, the phenomenon is intimately related to the equation of state; hence, an accurate treatment is crucial for most astrophysical and inertial-fusion applications, where the case of plasma mixtures is of particular interest. Here we present an experiment showing that the standard density-dependent analytical models are inadequate to describe solid-density plasmas at the temperatures studied, where the reduction of the binding energies for a given species is unaffected by the different plasma environment (ion density) in either the element or compounds of that species, and can be accurately estimated by calculations only involving the energy levels of an isolated neutral atom. The results have implications for the standard approaches to the equation of state calculations. PMID:27210741

  17. Measurements of continuum lowering in solid-density plasmas created from elements and compounds

    DOE PAGES

    Ciricosta, O.; Vinko, S. M.; Barbrel, B.; Rackstraw, D. S.; Preston, T. R.; Burian, T.; Chalupský, J.; Cho, B. I.; Chung, H. -K.; Dakovski, G. L.; et al

    2016-05-23

    The effect of a dense plasma environment on the energy levels of an embedded ion is usually described in terms of the lowering of its continuum level. For strongly coupled plasmas, the phenomenon is intimately related to the equation of state; hence, an accurate treatment is crucial for most astrophysical and inertial-fusion applications, where the case of plasma mixtures is of particular interest. In this study, we present an experiment showing that the standard density-dependent analytical models are inadequate to describe solid-density plasmas at the temperatures studied, where the reduction of the binding energies for a given species is unaffectedmore » by the different plasma environment (ion density) in either the element or compounds of that species, and can be accurately estimated by calculations only involving the energy levels of an isolated neutral atom. Lastly, the results have implications for the standard approaches to the equation of state calculations.« less

  18. Time-dependent transition density matrix for visualizing charge-transfer excitations in photoexcited organic donor-acceptor systems

    NASA Astrophysics Data System (ADS)

    Li, Yonghui; Ullrich, Carsten

    2013-03-01

    The time-dependent transition density matrix (TDM) is a useful tool to visualize and interpret the induced charges and electron-hole coherences of excitonic processes in large molecules. Combined with time-dependent density functional theory on a real-space grid (as implemented in the octopus code), the TDM is a computationally viable visualization tool for optical excitation processes in molecules. It provides real-time maps of particles and holes which gives information on excitations, in particular those that have charge-transfer character, that cannot be obtained from the density alone. Some illustration of the TDM and comparison with standard density difference plots will be shown for photoexcited organic donor-acceptor molecules. This work is supported by NSF Grant DMR-1005651

  19. Path integral molecular dynamics method based on a pair density matrix approximation: An algorithm for distinguishable and identical particle systems

    NASA Astrophysics Data System (ADS)

    Miura, Shinichi; Okazaki, Susumu

    2001-09-01

    In this paper, the path integral molecular dynamics (PIMD) method has been extended to employ an efficient approximation of the path action referred to as the pair density matrix approximation. Configurations of the isomorphic classical systems were dynamically sampled by introducing fictitious momenta as in the PIMD based on the standard primitive approximation. The indistinguishability of the particles was handled by a pseudopotential of particle permutation that is an extension of our previous one [J. Chem. Phys. 112, 10 116 (2000)]. As a test of our methodology for Boltzmann statistics, calculations have been performed for liquid helium-4 at 4 K. We found that the PIMD with the pair density matrix approximation dramatically reduced the computational cost to obtain the structural as well as dynamical (using the centroid molecular dynamics approximation) properties at the same level of accuracy as that with the primitive approximation. With respect to the identical particles, we performed the calculation of a bosonic triatomic cluster. Unlike the primitive approximation, the pseudopotential scheme based on the pair density matrix approximation described well the bosonic correlation among the interacting atoms. Convergence with a small number of discretization of the path achieved by this approximation enables us to construct a method of avoiding the problem of the vanishing pseudopotential encountered in the calculations by the primitive approximation.

  20. Oxidized low-density lipoprotein alters the effect of matrix stiffness on the formation of endothelial networks and capillary lumens

    PubMed Central

    2013-01-01

    Abstract Formation of new blood vessels is essential for vascular repair and remodeling, and it is known that biomechanical properties of extracellular matrix play a major role in this process. Our earlier studies have also shown that exposing endothelial cells to oxidized modification of low-density lipoproteins (oxLDL) increases endothelial stiffness and facilitates their ability to form cellular networks, suggesting that it facilitates endothelial angiogenic potential. The goal of this study, therefore, was to test the interrelationship between matrix stiffness and oxLDL in the regulation of angiogenesis. Our results show that, as expected, an increase in matrix stiffness inhibited endothelial network formation and that exposure to oxLDL significantly facilitated this process. We also show, however, that oxLDL-induced facilitation of endothelial networks was observed only in stiff (3 mg/mL) but not in soft (1 mg/mL) collagen gels, resulting in blunting the effect of matrix stiffness. Also unexpectedly, we show that an increase in matrix stiffness results in a significant increase in the number of capillary lumens that are formed by single cells or pairs of cells, suggesting that while endothelial connectivity is impaired, formation of single-cell lumens is facilitated. oxLDL facilitates lumen formation, but this effect is also matrix dependent and is observed only in soft gels and not in stiff gels. Finally, an increase in both matrix stiffness and oxLDL exposure results in changes in capillary morphology, with the formation of larger capillary lumens. Overall, our study suggests that oxLDL plays an important role in formation of new capillaries and their morphology and that this effect is critically dependent on the extracellular environment’s compliance, thereby underlining the importance of the interdependence of these parameters. PMID:24618546

  1. Oxidized low-density lipoprotein alters the effect of matrix stiffness on the formation of endothelial networks and capillary lumens.

    PubMed

    Gundavaram, Madhu S; Shentu, Tzu Pin; Kowalsky, Gregory B; Volkov, Suncica; Schraufnagel, Dean E; Levitan, Irena

    2013-09-01

    Abstract Formation of new blood vessels is essential for vascular repair and remodeling, and it is known that biomechanical properties of extracellular matrix play a major role in this process. Our earlier studies have also shown that exposing endothelial cells to oxidized modification of low-density lipoproteins (oxLDL) increases endothelial stiffness and facilitates their ability to form cellular networks, suggesting that it facilitates endothelial angiogenic potential. The goal of this study, therefore, was to test the interrelationship between matrix stiffness and oxLDL in the regulation of angiogenesis. Our results show that, as expected, an increase in matrix stiffness inhibited endothelial network formation and that exposure to oxLDL significantly facilitated this process. We also show, however, that oxLDL-induced facilitation of endothelial networks was observed only in stiff (3 mg/mL) but not in soft (1 mg/mL) collagen gels, resulting in blunting the effect of matrix stiffness. Also unexpectedly, we show that an increase in matrix stiffness results in a significant increase in the number of capillary lumens that are formed by single cells or pairs of cells, suggesting that while endothelial connectivity is impaired, formation of single-cell lumens is facilitated. oxLDL facilitates lumen formation, but this effect is also matrix dependent and is observed only in soft gels and not in stiff gels. Finally, an increase in both matrix stiffness and oxLDL exposure results in changes in capillary morphology, with the formation of larger capillary lumens. Overall, our study suggests that oxLDL plays an important role in formation of new capillaries and their morphology and that this effect is critically dependent on the extracellular environment's compliance, thereby underlining the importance of the interdependence of these parameters.

  2. Direct measurement of excited-state dipole matrix elements using electromagnetically induced transparency in the hyperfine Paschen-Back regime

    NASA Astrophysics Data System (ADS)

    Whiting, Daniel J.; Keaveney, James; Adams, Charles S.; Hughes, Ifan G.

    2016-04-01

    Applying large magnetic fields to gain access to the hyperfine Paschen-Back regime can isolate three-level systems in a hot alkali metal vapors, thereby simplifying usually complex atom-light interactions. We use this method to make the first direct measurement of the |<5 P ||e r ||5 D >| matrix element in 87Rb. An analytic model with only three levels accurately models the experimental electromagnetically induced transparency spectra and extracted Rabi frequencies are used to determine the dipole matrix element. We measure |<5 P3 /2||e r ||5 D5 /2>| =(2.290 ±0 .002stat±0 .04syst) e a0 , which is in excellent agreement with the theoretical calculations of Safronova, Williams, and Clark [Phys. Rev. A 69, 022509 (2004), 10.1103/PhysRevA.69.022509].

  3. Expressions for the second-order mixed partial derivatives of Slater-Koster matrix elements at spherical coordinate singularities

    NASA Astrophysics Data System (ADS)

    Meister, Matthias

    2005-10-01

    In a recent publication it has been shown how to generate derivatives with respect to atom coordinates of Slater-Koster matrix elements for the tight binding modeling of a system. For the special case of a mixed second partial derivative at coordinate singularities only the results were stated in that publication. In this work, the derivation of these results is given in detail. Though it may seem rather technical and only applicable to a very special case, atomic configurations where the connecting vector between the two atoms involved in a two-center matrix element is aligned along the z axis (in the usual approach) require results for precisely this case. The expressions derived in this work have been implemented in the DINAMO code.

  4. Identification of scaffold/Matrix Attachment (S/MAR) like DNA element from the gastrointestinal protozoan parasite Giardia lamblia

    PubMed Central

    2010-01-01

    Background Chromatin in the nucleus of all eukaryotes is organized into a system of loops and domains. These loops remain fastened at their bases to the fundamental framework of the nucleus, the matrix or the scaffold. The DNA sequences which anchor the bases of the chromatin loops to the matrix are known as Scaffold/Matrix Attachment Regions or S/MARs. Though S/MARs have been studied in yeast and higher eukaryotes and they have been found to be associated with gene organization and regulation of gene expression, they have not been reported in protists like Giardia. Several tools have been discovered and formulated to predict S/MARs from a genome of a higher eukaryote which take into account a number of features. However, the lack of a definitive consensus sequence in S/MARs and the randomness of the protozoan genome in general, make it a challenge to predict and identify such sequences from protists. Results Here, we have analysed the Giardia genome for the probable S/MARs predicted by the available computational tools; and then shown these sequences to be physically associated with the nuclear matrix. Our study also reflects that while no single computational tool is competent to predict such complex elements from protist genomes, a combination of tools followed by experimental verification is the only way to confirm the presence of these elements from these organisms. Conclusion This is the first report of S/MAR elements from the protozoan parasite Giardia lamblia. This initial work is expected to lay a framework for future studies relating to genome organization as well as gene regulatory elements in this parasite. PMID:20565887

  5. Analysis of the influence of external magnetic field on transition matrix elements in quantum well and quantum cascade laser structures

    NASA Astrophysics Data System (ADS)

    Demić, Aleksandar; Radovanović, Jelena; Milanović, Vitomir

    2016-08-01

    We present a method for modeling nonparabolicity effects (NPE) in quantum nanostructures in presence of external electric and magnetic field by using second order perturbation theory. The method is applied to analysis of quantum well structure and active region of a quantum cascade laser (QCL). This model will allow us to examine the influence of magnetic field on dipole matrix element in QCL structures, which will provide a better insight to how NPE can affect the gain of QCL structures.

  6. 0{nu}{beta}{beta}-decay nuclear matrix elements with self-consistent short-range correlations

    SciTech Connect

    Simkovic, Fedor; Faessler, Amand; Muether, Herbert; Rodin, Vadim; Stauf, Markus

    2009-05-15

    A self-consistent calculation of nuclear matrix elements of the neutrinoless double-beta decays (0{nu}{beta}{beta}) of {sup 76}Ge, {sup 82}Se, {sup 96}Zr, {sup 100}Mo, {sup 116}Cd, {sup 128}Te, {sup 130}Te, and {sup 136}Xe is presented in the framework of the renormalized quasiparticle random phase approximation (RQRPA) and the standard QRPA. The pairing and residual interactions as well as the two-nucleon short-range correlations are for the first time derived from the same modern realistic nucleon-nucleon potentials, namely, from the charge-dependent Bonn potential (CD-Bonn) and the Argonne V18 potential. In a comparison with the traditional approach of using the Miller-Spencer Jastrow correlations, matrix elements for the 0{nu}{beta}{beta} decay are obtained that are larger in magnitude. We analyze the differences among various two-nucleon correlations including those of the unitary correlation operator method (UCOM) and quantify the uncertainties in the calculated 0{nu}{beta}{beta}-decay matrix elements.

  7. Experimental measurement of energy density in a vibrating plate and comparison with energy finite element analysis

    NASA Astrophysics Data System (ADS)

    Navazi, H. M.; Nokhbatolfoghahaei, A.; Ghobad, Y.; Haddadpour, H.

    2016-08-01

    In this paper, a new method and formulation is presented for experimental measurement of energy density of high frequency vibrations of a plate. By use of the new proposed method and eight accelerometers, both kinetic and potential energy densities are measured. Also, a computer program is developed based on energy finite element method to evaluate the proposed method. For several points, the results of the developed experimental formulation are compared with those of the energy finite element analysis results. It is observed that, there is a good agreement between experimental results and analyses. Finally, another test setup with reduced accelerometer spacing was prepared and based on the comparison between kinetic and potential results, it is concluded that, the kinetic and potential counterparts of the energy density are equal in high frequency bands. Based on this conclusion, the measurement procedure was upgraded to an efficient and very simple one for high frequency ranges. According to the new test procedure, another experimental measurement was performed and the results had a good agreement with the EFEA results.

  8. Manifestly Hermitian semiclassical expansion for the one-particle density matrix of a two-dimensional Fermi gas

    NASA Astrophysics Data System (ADS)

    Bencheikh, K.; van Zyl, B. P.; Berkane, K.

    2016-08-01

    The semiclassical ℏ expansion of the one-particle density matrix for a two-dimensional Fermi gas is calculated within the Wigner transform method of B. Grammaticos and A. Voros [Ann. Phys. (N.Y.) 123, 359 (1979), 10.1016/0003-4916(79)90343-9], originally developed in the context of nuclear physics. The method of Grammaticos and Voros has the virtue of preserving both the Hermiticity and idempotency of the density matrix to all orders in the ℏ expansion. As a topical application, we use our semiclassical expansion to go beyond the local-density approximation for the construction of the total dipole-dipole interaction energy functional of a two-dimensional, spin-polarized dipolar Fermi gas. We find a finite, second-order gradient correction to the Hartree-Fock energy, which takes the form ɛ (∇ρ ) 2/√{ρ } , with ɛ being small (|ɛ |≪1 ) and negative. We test the quality of the corrected energy by comparing it with the exact results available for harmonic confinement. Even for small particle numbers, the gradient correction to the dipole-dipole energy provides a significant improvement over the local-density approximation.

  9. Effects of aluminum exposure on bone mineral density, mineral, and trace elements in rats.

    PubMed

    Li, Xinwei; Hu, Chongwei; Zhu, Yanzhu; Sun, Hao; Li, Yanfei; Zhang, Zhigang

    2011-10-01

    The purpose of the study was to investigate the effects of aluminum (Al) exposure on bone mineral elements, trace elements, and bone mineral density (BMD) in rats. One hundred Wistar rats were divided randomly into two groups. Experimental rats were given drinking water containing aluminum chloride (AlCl(3), 430 mg Al(3+)/L), whereas control rats were given distilled water for up to 150 days. Ten rats were sacrificed in each group every 30 days. The levels of Al, calcium (Ca), phosphorus (P), magnesium (Mg), zinc (Zn), iron (Fe), copper (Cu), manganese (Mn), selenium (Se), boron (B), and strontium (Sr) in bone and the BMD of femur were measured. Al-treated rats showed lower deposition of Ca, P, and Mg compared with control rats. Levels of trace elements (Zn, Fe, Cu, Mn, Se, B, and Sr) were significantly lower in the Al-treated group than in the control group from day 60, and the BMD of the femur metaphysis in the Al-treated group was significantly lower than in the control group on days 120 and 150. These findings indicate that long-term Al exposure reduces the levels of mineral and trace elements in bone. As a result, bone loss was induced (particularly in cancellous bone). PMID:20886309

  10. Very high cell density perfusion of CHO cells anchored in a non-woven matrix-based bioreactor.

    PubMed

    Zhang, Ye; Stobbe, Per; Silvander, Christian Orrego; Chotteau, Véronique

    2015-11-10

    Recombinant Chinese Hamster Ovary (CHO) cells producing IgG monoclonal antibody were cultivated in a novel perfusion culture system CellTank, integrating the bioreactor and the cell retention function. In this system, the cells were harbored in a non-woven polyester matrix perfused by the culture medium and immersed in a reservoir. Although adapted to suspension, the CHO cells stayed entrapped in the matrix. The cell-free medium was efficiently circulated from the reservoir into- and through the matrix by a centrifugal pump placed at the bottom of the bioreactor resulting in highly homogenous concentrations of the nutrients and metabolites in the whole system as confirmed by measurements from different sampling locations. A real-time biomass sensor using the dielectric properties of living cells was used to measure the cell density. The performances of the CellTank were studied in three perfusion runs. A very high cell density measured as 200 pF/cm (where 1 pF/cm is equivalent to 1 × 10(6)viable cells/mL) was achieved at a perfusion rate of 10 reactor volumes per day (RV/day) in the first run. In the second run, the effect of cell growth arrest by hypothermia at temperatures lowered gradually from 37 °C to 29 °C was studied during 13 days at cell densities above 100 pF/cm. Finally a production run was performed at high cell densities, where a temperature shift to 31 °C was applied at cell density 100 pF/cm during a production period of 14 days in minimized feeding conditions. The IgG concentrations were comparable in the matrix and in the harvest line in all the runs, indicating no retention of the product of interest. The cell specific productivity was comparable or higher than in Erlenmeyer flask batch culture. During the production run, the final harvested IgG production was 35 times higher in the CellTank compared to a repeated batch culture in the same vessel volume during the same time period.

  11. First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels

    NASA Astrophysics Data System (ADS)

    Li, Zhendong; Suo, Bingbing; Liu, Wenjian

    2014-12-01

    The recently proposed rigorous yet abstract theory of first order nonadiabatic coupling matrix elements (fo-NACME) between electronically excited states [Z. Li and W. Liu, J. Chem. Phys. 141, 014110 (2014)] is specified in detail for two widely used models: The time-dependent density functional theory and the particle-particle Tamm-Dancoff approximation. The actual implementation employs a Lagrangian formalism with atomic-orbital based direct algorithms, which makes the computation of fo-NACME very similar to that of excited-state gradients. Although the methods have great potential in investigating internal conversions and nonadiabatic dynamics between excited states of large molecules, only prototypical systems as a first pilot application are considered here to illustrate some conceptual aspects.

  12. First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels

    SciTech Connect

    Li, Zhendong; Liu, Wenjian

    2014-07-07

    Analytic expressions for the first-order nonadiabatic coupling matrix elements between electronically excited states are first formulated exactly via both time-independent equation of motion and time-dependent response theory, and are then approximated at the configuration interaction singles, particle-hole/particle-particle random phase approximation, and time-dependent density functional theory/Hartree-Fock levels of theory. Note that, to get the Pulay terms arising from the derivatives of basis functions, the standard response theory designed for electronic perturbations has to be extended to nuclear derivatives. The results are further recast into a Lagrangian form that is similar to that for excited-state energy gradients and allows to use atomic orbital based direct algorithms for large molecules.

  13. First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels

    SciTech Connect

    Li, Zhendong; Suo, Bingbing; Liu, Wenjian

    2014-12-28

    The recently proposed rigorous yet abstract theory of first order nonadiabatic coupling matrix elements (fo-NACME) between electronically excited states [Z. Li and W. Liu, J. Chem. Phys. 141, 014110 (2014)] is specified in detail for two widely used models: The time-dependent density functional theory and the particle-particle Tamm-Dancoff approximation. The actual implementation employs a Lagrangian formalism with atomic-orbital based direct algorithms, which makes the computation of fo-NACME very similar to that of excited-state gradients. Although the methods have great potential in investigating internal conversions and nonadiabatic dynamics between excited states of large molecules, only prototypical systems as a first pilot application are considered here to illustrate some conceptual aspects.

  14. The Dynamic Response of an Euler-Bernoulli Beam on an Elastic Foundation by Finite Element Analysis using the Exact Stiffness Matrix

    NASA Astrophysics Data System (ADS)

    Kim, Jeong Soo; Kyum Kim, Moon

    2012-08-01

    In this study, finite element analysis of beam on elastic foundation, which received great attention of researchers due to its wide applications in engineering, is performed for estimating dynamic responses of shallow foundation using exact stiffness matrix. First, element stiffness matrix based on the closed solution of beam on elastic foundation is derived. Then, we performed static finite element analysis included exact stiffness matrix numerically, comparing results from the analysis with some exact analysis solutions well known for verification. Finally, dynamic finite element analysis is performed for a shallow foundation structure under rectangular pulse loading using trapezoidal method. The dynamic analysis results exist in the reasonable range comparing solution of single degree of freedom problem under a similar condition. The results show that finite element analysis using exact stiffness matrix is evaluated as a good tool of estimating the dynamic response of structures on elastic foundation.

  15. Density-based load estimation using two-dimensional finite element models: a parametric study.

    PubMed

    Bona, Max A; Martin, Larry D; Fischer, Kenneth J

    2006-08-01

    A parametric investigation was conducted to determine the effects on the load estimation method of varying: (1) the thickness of back-plates used in the two-dimensional finite element models of long bones, (2) the number of columns of nodes in the outer medial and lateral sections of the diaphysis to which the back-plate multipoint constraints are applied and (3) the region of bone used in the optimization procedure of the density-based load estimation technique. The study is performed using two-dimensional finite element models of the proximal femora of a chimpanzee, gorilla, lion and grizzly bear. It is shown that the density-based load estimation can be made more efficient and accurate by restricting the stimulus optimization region to the metaphysis/epiphysis. In addition, a simple method, based on the variation of diaphyseal cortical thickness, is developed for assigning the thickness to the back-plate. It is also shown that the number of columns of nodes used as multipoint constraints does not have a significant effect on the method. PMID:17132530

  16. Taming the pion condensation in QCD at finite baryon density: a numerical test in a random matrix model

    NASA Astrophysics Data System (ADS)

    Aoki, Sinya; Hanada, Masanori; Nakamura, Atsushi

    2015-05-01

    In the Monte Carlo study of QCD at finite baryon density based upon the phase reweighting method, the pion condensation in the phase-quenched theory and associated zero-mode prevent us from going to the low-temperature high-density region. We propose a method to circumvent them by a simple modification of the density of state method. We first argue that the standard version of the density of state method, which is invented to solve the overlapping problem, is effective only for a certain `good' class of observables. We then modify it so as to solve the overlap problem for `bad' observables as well. While, in the standard version of the density of state method, we usually constrain an observable we are interested in, we fix a different observable in our new method which has a sharp peak at some particular value characterizing the correct vacuum of the target theory. In the finite-density QCD, such an observable is the pion condensate. The average phase becomes vanishingly small as the value of the pion condensate becomes large, hence it is enough to consider configurations with π+ ≃ 0, where the zero mode does not appear. We demonstrate an effectiveness of our method by using a toy model (the chiral random matrix theory) which captures the properties of finite-density QCD qualitatively. We also argue how to apply our method to other theories including finite-density QCD. Although the example we study numerically is based on the phase reweighting method, the same idea can be applied to more general reweighting methods and we show how this idea can be applied to find a possible QCD critical point.

  17. Integrating Epigenomic Elements and GWASs Identifies BDNF Gene Affecting Bone Mineral Density and Osteoporotic Fracture Risk.

    PubMed

    Guo, Yan; Dong, Shan-Shan; Chen, Xiao-Feng; Jing, Ying-Aisha; Yang, Man; Yan, Han; Shen, Hui; Chen, Xiang-Ding; Tan, Li-Jun; Tian, Qing; Deng, Hong-Wen; Yang, Tie-Lin

    2016-01-01

    To identify susceptibility genes for osteoporosis, we conducted an integrative analysis that combined epigenomic elements and previous genome-wide association studies (GWASs) data, followed by validation at population and functional levels, which could identify common regulatory elements and predict new susceptibility genes that are biologically meaningful to osteoporosis. By this approach, we found a set of distinct epigenomic elements significantly enriched or depleted in the promoters of osteoporosis-associated genes, including 4 transcription factor binding sites, 27 histone marks, and 21 chromatin states segmentation types. Using these epigenomic marks, we performed reverse prediction analysis to prioritize the discovery of new candidate genes. Functional enrichment analysis of all the prioritized genes revealed several key osteoporosis related pathways, including Wnt signaling. Genes with high priority were further subjected to validation using available GWASs datasets. Three genes were significantly associated with spine bone mineral density, including BDNF, PDE4D, and SATB2, which all closely related to bone metabolism. The most significant gene BDNF was also associated with osteoporotic fractures. RNA interference revealed that BDNF knockdown can suppress osteoblast differentiation. Our results demonstrated that epigenomic data could be used to indicate common epigenomic marks to discover additional loci with biological functions for osteoporosis. PMID:27465306

  18. Integrating Epigenomic Elements and GWASs Identifies BDNF Gene Affecting Bone Mineral Density and Osteoporotic Fracture Risk

    PubMed Central

    Guo, Yan; Dong, Shan-Shan; Chen, Xiao-Feng; Jing, Ying-Aisha; Yang, Man; Yan, Han; Shen, Hui; Chen, Xiang-Ding; Tan, Li-Jun; Tian, Qing; Deng, Hong-Wen; Yang, Tie-Lin

    2016-01-01

    To identify susceptibility genes for osteoporosis, we conducted an integrative analysis that combined epigenomic elements and previous genome-wide association studies (GWASs) data, followed by validation at population and functional levels, which could identify common regulatory elements and predict new susceptibility genes that are biologically meaningful to osteoporosis. By this approach, we found a set of distinct epigenomic elements significantly enriched or depleted in the promoters of osteoporosis-associated genes, including 4 transcription factor binding sites, 27 histone marks, and 21 chromatin states segmentation types. Using these epigenomic marks, we performed reverse prediction analysis to prioritize the discovery of new candidate genes. Functional enrichment analysis of all the prioritized genes revealed several key osteoporosis related pathways, including Wnt signaling. Genes with high priority were further subjected to validation using available GWASs datasets. Three genes were significantly associated with spine bone mineral density, including BDNF, PDE4D, and SATB2, which all closely related to bone metabolism. The most significant gene BDNF was also associated with osteoporotic fractures. RNA interference revealed that BDNF knockdown can suppress osteoblast differentiation. Our results demonstrated that epigenomic data could be used to indicate common epigenomic marks to discover additional loci with biological functions for osteoporosis. PMID:27465306

  19. Superheavy Element Chemistry by Relativistic Density Functional Theory Electronic Structure Modeling

    NASA Astrophysics Data System (ADS)

    Zaitsevskii, A. V.; Polyaev, A. V.; Demidov, Yu. A.; Mosyagin, N. S.; Lomachuk, Yu. V.; Titov, A. V.

    2015-06-01

    Two-component density functional theory in its non-collinear formulation combined with the accurate relativistic electronic structure model defined by shape-consistent small-core pseudopotentials (PP/RDFT) provides a robust basis of efficient computational schemes for predicting energetic and structural properties of complex polyatomic systems including superheavy elements (SHEs). Because of the exceptional role of thermochromatography in the experiments on the "chemical" identification of SHEs with atomic numbers Z ≥ 112, we focus on the description of the adsorption of single SHE atoms on the surfaces of solids through cluster modeling of adsorption complexes. In some cases our results differ significantly from those of previous theoretical studies. The results of systematic comparative studies on chemical bonding in simple molecules of binary compounds of SHEs and their nearest homologs with most common light elements, obtained at the PP/RDFT level and visualized through the "chemical graphs", provide the understanding of the general chemistry of SHEs which at present cannot be derived from the experimental data. These results are used to discuss the main trends in changing chemical properties of the elements in the given group of the periodic table and demonstrate the specificity of SHEs.

  20. Obtaining Highly Excited Eigenstates of Many-Body Localized Hamiltonians by the Density Matrix Renormalization Group Approach.

    PubMed

    Khemani, Vedika; Pollmann, Frank; Sondhi, S L

    2016-06-17

    The eigenstates of many-body localized (MBL) Hamiltonians exhibit low entanglement. We adapt the highly successful density-matrix renormalization group method, which is usually used to find modestly entangled ground states of local Hamiltonians, to find individual highly excited eigenstates of MBL Hamiltonians. The adaptation builds on the distinctive spatial structure of such eigenstates. We benchmark our method against the well-studied random field Heisenberg model in one dimension. At moderate to large disorder, the method successfully obtains excited eigenstates with high accuracy, thereby enabling a study of MBL systems at much larger system sizes than those accessible to exact-diagonalization methods. PMID:27367405

  1. Collision frequencies in density-matrix kinetic equations describing nonlinear effects in the wings of spectral lines

    SciTech Connect

    Parkhomenko, A I; Shalagin, Anatolii M

    2011-11-30

    Using the eikonal approximation, we have calculated effective collision frequencies in density-matrix kinetic equations describing nonlinear effects in the wings of spectral lines. We have established the relation between the probabilities of absorption and stimulated emission and the characteristics of the radiation and elementary scattering event. The example of the power interaction potential shows that quantum mechanical calculation of the collision frequencies in the eikonal approximation and previously known spectral line wing theory give similar results for the probability of radiation absorption.

  2. Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

    NASA Astrophysics Data System (ADS)

    Uzunova, Ellie L.; Mikosch, Hans; Nikolov, Georgi St.

    2008-03-01

    The 3d-element transition metal dioxide MO2, peroxide M(O2), and superoxide MOO clusters (M=Sc-Zn), are studied by density functional theory with the B1LYP functional. The reliability of the methods and basis sets employed was tested by a reinvestigation of the monoxides, for which a database of experimental data is available. The global minima on the M+O2 potential energy surfaces correspond to dioxide structure, the only exception being CuOO, with a superoxide structure. All Zn dioxygen clusters are thermodynamically unstable-their ground states lie higher than the dissociation limit to Zn+O2. Our calculations are in favor of the high-spin configurations for the FeO2, CoO2, and NiO2 ground states, which are still a subject of extensive theoretical and experimental studies. These assignments are confirmed by the coupled-cluster method, CCSD(T), except for NiO2. Based on the existence of a stable NiO2 monoanion in a 4B1 state, however, it can be concluded that NiO2 in its 5A1 state should also be stable. The vibrational frequencies are calculated for clusters entrapped in the cubic cell of solid Ar matrix and compared with those obtained for gas-phase clusters. The matrix has no influence on the vibrations of the monoxides and most of the dioxides; however, Co and Ni-dioxoclusters interact strongly with the atoms from the noble gas matrix. The most intense frequencies in the IR spectra are shifted to lower energies and the ordering of the low-lying electronic states by stability is also reversed. According to the electrostatic potential maps, the oxygen atoms in the peroxides are more nucleophilic than those in the dioxides and superoxides. The terminal oxygen atom in superoxides is more nucleophilic than its M-bonded oxygen atom, though charge distribution analysis predicts a smaller negative charge on the terminal oxygen. TiO2 is the only dioxide in which nucleophilic character in the vicinity of the metal cation is induced.

  3. Influence of Hemp Fibers Pre-processing on Low Density Polyethylene Matrix Composites Properties

    NASA Astrophysics Data System (ADS)

    Kukle, S.; Vidzickis, R.; Zelca, Z.; Belakova, D.; Kajaks, J.

    2016-04-01

    In present research with short hemp fibres reinforced LLDPE matrix composites with fibres content in a range from 30 to 50 wt% subjected to four different pre-processing technologies were produced and such their properties as tensile strength and elongation at break, tensile modulus, melt flow index, micro hardness and water absorption dynamics were investigated. Capillary viscosimetry was used for fluidity evaluation and melt flow index (MFI) evaluated for all variants. MFI of fibres of two pre-processing variants were high enough to increase hemp fibres content from 30 to 50 wt% with moderate increase of water sorption capability.

  4. Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations.

    PubMed

    Mizukami, Wataru; Kurashige, Yuki; Yanai, Takeshi

    2010-09-01

    An investigation into spin structures of poly(m-phenylenecarbene), a prototype of magnetic organic molecules, is presented using the ab initio density matrix renormalization group method. It is revealed by achieving large-scale multireference calculations that the energy differences between high-spin and low-spin states (spin-gaps) of polycarbenes decrease with increasing the number of carbene sites. This size-dependency of the spin-gaps strikingly contradicts the predictions with single-reference methods including density functional theory. The wave function analysis shows that the low-spin states are beyond the classical spin picture, namely, much of multireference character, and thus are manifested as strongly correlated quantum states. The size dependence of the spin-gaps involves an odd-even oscillation, which cannot be explained by the integer-spin Heisenberg model with a single magnetic-coupling constant.

  5. t-Jz ladder: Density-matrix renormalization group and series expansion calculations of the phase diagram

    NASA Astrophysics Data System (ADS)

    Weisse, A.; Bursill, R. J.; Hamer, C. J.; Weihong, Zheng

    2006-04-01

    The phase diagram of the two-leg t-Jz ladder is explored, using the density-matrix renormalization group method. Results are obtained for energy gaps, electron density profiles, and correlation functions for the half filled and quarter filled cases. The effective Lagrangian velocity parameter vρ is shown to vanish at half filling. The behavior of the one-hole gap in the Nagaoka limit is investigated, and found to disagree with theoretical predictions. A tentative phase diagram is presented, which is quite similar to the full t-J ladder, but scaled up by a factor of about 2 in coupling. Near half filling a Luther-Emery phase is found, which may be expected to show superconducting correlations, while near quarter filling the system appears to be in a Tomonaga-Luttinger phase.

  6. Computation of Raman Spectra from Density Matrix Linear Response Theory in Extended Lagrangian Born-Oppenheimer Molecular Dynamics

    NASA Astrophysics Data System (ADS)

    Niklasson, Anders; Coe, Joshua; Cawkwell, Marc

    2011-06-01

    Linear response calculations based on density matrix perturbation theory [A. M. N. Niklasson and M. Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] have been developed within a self-consistent tight-binding method for extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett., 100, 123004 (2008)]. Besides the nuclear coordinates, extended auxiliary electronic degrees of freedom are added to the regular Born-Oppenheimer Lagrangian, both for the electronic ground state and response densities. This formalism enables highly efficient, on-the-fly, analytic computations of the polarizability autocorrelation functions and the Raman spectra during energy conserving Born-Oppenheimer molecular dynamics trajectories. We will illustrate these capabilities via time-resolved Raman spectra computed during explicit, reactive molecular dynamics simulations of the shock compression of methane, benzene, tert-butylacetylene. Comparisons will be made with experimental results where possible.

  7. Qualitative Analysis of Teeth and Evaluation of Amalgam Elements Penetration into Dental Matrix Using Laser Induced Breakdown Spectroscopy

    PubMed Central

    Gazmeh, Meisam; Bahreini, Maryam; Tavassoli, Seyed Hassan; Asnaashari, Mohammad

    2015-01-01

    Introduction: In this study, laser induced breakdown spectroscopy (LIBS) is used for qualitative analysis of healthy and carious teeth. The technique of laser ablation is receiving increasing attention for applications in dentistry, specifically for the treatment of teeth such as drilling of micro-holes and plaque removal. Methods: A quality-switched (Q-switched) Neodymium-Doped Yttrium Aluminium Garnet (Nd:YAG) laser operating at wavelength of 1064 nm, pulse energy of 90 mJ/pulse, repetition rate of 2Hz and pulse duration of 6 ns was used in this analysis. In the process of ablation a luminous micro-plasma is normally generated which may be exploited for on-line elemental analysis via laser induced breakdown spectroscopy technique. We propose laser induced breakdown spectroscopy as a rapid, in situ and easy method for monitoring drilling process. Results: The results of elemental analysis show the presence of some trace elements in teeth including P, Ca, Mg, Zn, K, Sr, C, Na, H, O and the permeability of some amalgam (teeth filling materials) elements including Hg, Ag, Cu and Sn into dental matrix. Conclusion: This study addresses the ability of LIBS in elemental analysis of teeth and its feasibility in acute identification of healthy and carious teeth during drilling process for future clinical applications. PMID:25987971

  8. High-density collagen gel tubes as a matrix for primary human bladder smooth muscle cells.

    PubMed

    Micol, Lionel A; Ananta, Michael; Engelhardt, Eva-Maria; Mudera, Vivek C; Brown, Robert A; Hubbell, Jeffrey A; Frey, Peter

    2011-02-01

    Tissue-engineered grafts for the urinary tract are being investigated for the potential treatment of several urologic diseases. These grafts, predominantly tubular-shaped, usually require in vitro culture prior to implantation to allow cell engraftment on initially cell-free scaffolds. We have developed a method to produce tubular-shaped collagen scaffolds based on plastic compression. Our approach produces a ready cell-seeded graft that does not need further in vitro culture prior to implantation. The tubular collagen scaffolds were in particular investigated for their structural, mechanical and biological properties. The resulting construct showed an especially high collagen density, and was characterized by favorable mechanical properties assessed by axial extension and radial dilation. Young modulus in particular was greater than non-compressed collagen tubes. Seeding densities affected proliferation rate of primary human bladder smooth muscle cells. An optimal seeding density of 10(6) cells per construct resulted in a 25-fold increase in Alamar blue-based fluorescence after 2 wk in culture. These high-density collagen gel tubes, ready seeded with smooth muscle cells could be further seeded with urothelial cells, drastically shortening the production time of graft for urinary tract regeneration.

  9. Combinational effect of matrix elasticity and alendronate density on differentiation of rat mesenchymal stem cells.

    PubMed

    Jiang, Pengfei; Mao, Zhengwei; Gao, Changyou

    2015-06-01

    Differentiation of mesenchymal stem cells (MSCs) is regulated by multivariate physical and chemical signals in a complicated microenvironment. In this study, polymerizable double bonds (GelMA) and osteo-inductive alendronate (Aln) (Aln-GelMA) were sequentially grafted onto gelatin molecules. The biocompatible hydrogels with defined stiffness in the range of 4-40 kPa were prepared by using polyethylene glycol diacrylate (PEGDA) as additional crosslinker. The Aln density was adjusted from 0 to 4 μM by controlling the ratio between the GelMA and Aln-GelMA. The combinational effects of stiffness and Aln density on osteogenic differentiation of MSCs were then studied in terms of ALP activity, collagen type I and osteocalcin expression, and calcium deposition. The results indicated that the stiffness and Aln density could synergistically improve the expression of all these osteogenesis markers. Their osteo-inductive effects are comparable to some extent, and high Aln density could be more effective than the stiffness.

  10. Transposable Element ‘roo’ Attaches to Nuclear Matrix of the Drosophila melanogaster

    PubMed Central

    Mamillapalli, Anitha; Pathak, Rashmi U.; Garapati, Hita S.; Mishra, Rakesh K.

    2013-01-01

    The genome of eukaryotes is organized into structural units of chromatin loops. This higher order organization is supported by a nuclear skeleton called the nuclear matrix. The genomic DNA associated with the nuclear matrix is called the matrix associated region (MAR). Only a few genome-wide screens have been attempted, although many studies have characterized locusspecific MAR DNA sequences. In this study, a MAR DNA library was prepared from the Drosophila melanogaster Meigen (Diptera: Drosophilidae) genome. One of the sequences identified as a MAR was from a long terminal repeat region of ‘roo’ retrotransposon (roo MAR). Sequence analysis of roo MAR showed its distribution across the D. melanogaster genome. roo MAR also showed high sequence similarity with a previously identified MAR in Drosophila, namely the ‘gypsy’ retrotransposon. Analysis of the genes flanking roo MAR insertions in the Drosophila genome showed that genes were co-ordinately expressed. The results from the present study in D. melanogaster suggest this sequence plays an important role in genome organization and function. The findings point to an evolutionary role of retrotransposons in shaping the genomic architecture of eukaryotes. PMID:24735214

  11. NUMEN Project @ LNS : Heavy ions double charge exchange reactions towards the 0νββ nuclear matrix element determination

    SciTech Connect

    Agodi, C. Calabretta, L.; Calanna, A.; Carbone, D.; Cavallaro, M.; Colonna, M.; Cuttone, G.; Finocchiaro, P.; Pandola, L.; Rifuggiato, D.; Tudisco, S.; Cappuzzello, F.; Greco, V.; Bonanno, D. L.; Bongiovanni, D. G.; Longhitano, F.; Branchina, V.; Foti, A.; Lo Presti, D.; Lanzalone, G.; and others

    2015-10-28

    In the NUMEN Project it is proposed an innovative technique to access the nuclear matrix elements entering in the expression of the life-time of the neutrinoless double beta decay, using relevant cross sections of double charge exchange reactions. A key aspect is the use of MAGNEX large acceptance magnetic spectrometer, for the detection of the ejectiles, and of the INFN Laboratori Nazionali del Sud (LNS) K800 Superconducting Cyclotron (CS), for the acceleration of the required high resolution and low emittance heavy-ion beams.

  12. The rigorous stochastic matrix multiplication scheme for the calculations of reduced equilibrium density matrices of open multilevel quantum systems

    SciTech Connect

    Chen, Xin

    2014-04-21

    Understanding the roles of the temporary and spatial structures of quantum functional noise in open multilevel quantum molecular systems attracts a lot of theoretical interests. I want to establish a rigorous and general framework for functional quantum noises from the constructive and computational perspectives, i.e., how to generate the random trajectories to reproduce the kernel and path ordering of the influence functional with effective Monte Carlo methods for arbitrary spectral densities. This construction approach aims to unify the existing stochastic models to rigorously describe the temporary and spatial structure of Gaussian quantum noises. In this paper, I review the Euclidean imaginary time influence functional and propose the stochastic matrix multiplication scheme to calculate reduced equilibrium density matrices (REDM). In addition, I review and discuss the Feynman-Vernon influence functional according to the Gaussian quadratic integral, particularly its imaginary part which is critical to the rigorous description of the quantum detailed balance. As a result, I establish the conditions under which the influence functional can be interpreted as the average of exponential functional operator over real-valued Gaussian processes for open multilevel quantum systems. I also show the difference between the local and nonlocal phonons within this framework. With the stochastic matrix multiplication scheme, I compare the normalized REDM with the Boltzmann equilibrium distribution for open multilevel quantum systems.

  13. Response calculations based on an independent particle system with the exact one-particle density matrix: Polarizabilities

    SciTech Connect

    Giesbertz, K. J. H.; Gritsenko, O. V.; Baerends, E. J.

    2014-05-14

    Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. Lett. 105, 013002 (2010); K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit (ω → 0), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H{sub 2} and compare the performance of two different two-electron functionals: the phase-including Löwdin–Shull functional and the density matrix form of the Löwdin–Shull functional.

  14. Enhancement in field emission current density of Ni nanoparticles embedded in thin silica matrix by swift heavy ion irradiation

    SciTech Connect

    Sarker, Debalaya; Patra, Rajkumar; Srivastava, P.; Ghosh, S.; Kumar, H.; Kabiraj, D.; Avasthi, D. K.; Vayalil, Sarathlal K.; Roth, S. V.

    2014-05-07

    The field emission (FE) properties of nickel nanoparticles embedded in thin silica matrix irradiated with 100 MeV Au{sup +7} ions at various fluences are studied here. A large increase in FE current density is observed in the irradiated films as compared to their as deposited counterpart. The dependence of FE properties on irradiation fluence is correlated with surface roughness, density of states of valence band and size distribution of nanoparticles as examined with atomic force microscope, X-ray photoelectron spectroscopy, and grazing incidence small angle x-ray scattering. A current density as high as 0.48 mA/cm{sup 2} at an applied field 15 V/μm has been found for the first time for planar field emitters in the film irradiated with fluence of 5.0 × 10{sup 13} ions/cm{sup 2}. This significant enhancement in the current density is attributed to an optimized size distribution along with highest surface roughness of the same. This new member of field emission family meets most of the requirements of cold cathodes for vacuum micro/nanoelectronic devices.

  15. Increasing the power density when using inert matrix fuels to reduce production of transuranics

    SciTech Connect

    Recktenwald, G.D.; Deinert, M.R.

    2013-07-01

    Reducing the production of transuranics is a goal of most advanced nuclear fuel cycles. One way to do this is to recycle the transuranics into the same reactors that are currently producing them using an inert matrix fuel. In previous work we have modeled such a reactor where 72%, of the core is comprised of standard enriched uranium fuel pins, with the remaining 28% fuel made from Yttria stabilized zirconium, in which transuranics are loaded. A key feature of this core is that all of the transuranics produced by the uranium fuel assemblies are later burned in inert matrix fuel assemblies. It has been shown that this system can achieve reductions in transuranic waste of more than 86%. The disadvantage of such a system is that the core power rating must be significantly lower than a standard pressurized water reactor. One reason for the lower power is that high burnup of the uranium fuel precludes a critical level of reactivity at the end of the campaign. Increasing the uranium enrichment and changing the pin pitch are two ways to increase burnup while maintaining criticality. In this paper we use MCNPX and a linear reactivity model to quantify the effect of these two parameters on the end of campaign reactivity. Importantly, we show that in the region of our proposed reactor, enrichment increases core reactivity by 0.02 per percent uranium 235 and pin pitch increases reactivity by 0.02 per mm. Reactivity is lost at a rate of 0.005 per MWd/kgIHM uranium burnup. (authors)

  16. Spin alignment and density matrix measurement in sup 28 Si + sup 12 C orbiting reaction

    SciTech Connect

    Ray, A.; Shapira, D.; Halbert, M.L.; Gomez del Campo, J.; Kim, H.J. ); Sullivan, J.P. . Cyclotron Inst.); Shivakumar, B.; Mitchell, J. . Wright Nuclear Structure Lab.)

    1990-01-01

    Gamma-ray angular correlations have been measured for the strongly damped reactions {sup 12}C({sup 28}Si,{sup 12}C){sup 28}Si between {theta}{sub cm} = (120{degree} {minus} 160{degree}) for E{sub cm} = 43.5 and 48 MeV. We find that the density matrices for the {sup 12}C(2{sub 1}{sup +}) and {sup 28}Si states are almost diagonal with respect to the direction of motion of the outgoing particle. The measured density matrices and spin alignments are consistent with the picture of formation of a long-lived dinuclear complex undergoing orbiting, bending and wriggling motions, but not with those obtained from statistical compound nucleus or sticking model calculations. 17 refs., 2 figs., 1 tab.

  17. Density matrix description of laser-induced hot electron mediated photodesorption of NO from Pt(111)

    NASA Astrophysics Data System (ADS)

    Saalfrank, Peter; Baer, Roi; Kosloff, Ronnie

    1994-12-01

    Based on the numerical solution of the Liouville-von Neumann equation for dissipative systems, the photodesorption dynamics of NO/Pt(111) are studied. Dissipative terms are used to describe the quenching of electronically excited states on the metal, electronic dephasing and the indirect (hot-electron mediated) excitation processes in the DIMET and DIET limits. Norm and energy flow, desorption probabilities and density time-of-flight spectra are computed.

  18. The density distribution of refractory elements away from the Galactic plane

    NASA Technical Reports Server (NTRS)

    Edgar, Richard J.; Savage, Blair D.

    1989-01-01

    The density distributions of the three refractory elements Ti II, Ca II, and Fe II away from the Galactic plane are compared with the distribution of hydrogen and dust by examining plots of N s in b versus z. It is found that Ti II and Ca II are considerably more extended in z than the H I and dust and that Fe II has an intermediate extension. Although the results are strongly influenced by sample bias, the indicated exponential scale heights for the data sample are h(Ti II) not less than 2 kpc, h(Ca II) = 1 kpc, h(Fe II) = 0.5 kpc, H(H I) = 0.3 kpc, and h(E/B-V) = 0.1 kpc. Furthermore, it is demonstrated that Ti II and Ca II are much more smoothly distributed in space than the hydrogen or dust. The large scale heights for Ti II and Ca II and their smooth distributions are most easily understood as the effect of a mixture along the line of sight of two H I phases namely, a diffuse cloud phase, in which nearly all of the Ti and Ca are tied up in dust, and an intercloud medium, where refractory elements are less depleted. It is found that Ti II and Ca II mostly trace the smoothly distributed intercloud medium. The smoothness of the distributions of Ti II and Ca II makes them candidates for use as distance indicators.

  19. Characteristic element of matrix attachment region mediates vector attachment and enhances nerve growth factor expression in Chinese hamster ovary cells.

    PubMed

    Wang, X Y; Zhang, J H; Sun, Q L; Yao, Z Y; Deng, B G; Guo, W Y; Wang, L; Dong, W H; Wang, F; Zhao, C P; Wang, T Y

    2015-08-07

    Preliminary studies have suggested that a characteristic element of the matrix attachment region (MAR) in human interferon-β mediates the adhesion of vectors to Chinese hamster ovary (CHO) cells. In this study, we investigated if vector adhesion increased nerve growth factor (NGF) expression in CHO cells. The MAR characteristic element sequence of human interferon-β was inserted into the multiple-cloning site of the pEGFP-C1 vector. The target NGF gene was inserted upstream of the MAR characteristic element sequence to construct the MAR/NGF expression vector. The recombinant plasmid was transfected into CHO cells and stable monoclonal cells were selected using G418. NGF mRNA and protein expression was detected by reverse transcriptase-polymerase chain reaction and enzyme-linked immunosorbent assay, respectively. Plasmid reduction experiments were used to determine the state of transfected plasmid in mammalian cells. The insertion of MAR into the vector increased NGF expression levels in CHO cells (1.93- fold) compared to the control. The recombinant plasmid expressing the MAR sequence was digested into a linear space vector. The inserted MAR and NGF sequences were consistent with those inserted into the plasmid before recombination. Therefore, we concluded that the MAR characteristic element mediates vector adhesion to CHO cells and enhances the stability and efficiency of the target gene expression.

  20. A time convolution less density matrix approach to the nonlinear optical response of a coupled system-bath complex

    SciTech Connect

    Richter, Marten Knorr, Andreas

    2010-04-15

    Time convolution less density matrix theory (TCL) is a powerful and well established tool to investigate strong system-bath coupling for linear optical spectra. We show that TCL equations can be generalised to the nonlinear optical response up to a chosen order in the optical field. This goal is achieved via an time convolution less perturbation scheme for the reduced density matrices of the electronic system. In our approach, the most important results are the inclusion of a electron-phonon coupling non-diagonal in the electronic states and memory effects of the bath: First, the considered model system is introduced. Second, the time evolution of the statistical operator is expanded with respect to the external optical field. This expansion is the starting point to explain how a TCL theory can treat the response up to in a certain order in the external field. Third, new TCL equations, including bath memory effects, are derived and the problem of information loss in the reduced density matrix is analysed. For this purpose, new dimensions are added to the reduced statistical operator to compensate lack of information in comparison with the full statistical operator. The theory is benchmarked with a two level system and applied to a three level system including non-diagonal phonon coupling. In our analysis of pump-probe experiments, the bath memory is influenced by the system state occupied between pump and probe pulse. In particular, the memory of the bath influences the dephasing process of electronic coherences developing during the time interval between pump and probe pulses.

  1. Matrix Structure Exploitation in Generalized Eigenproblems Arising in Density Functional Theory

    SciTech Connect

    Di Napoli, Edoardo; Bientinesi, Paolo

    2010-09-30

    In this short paper, the authors report a new computational approach in the context of Density Functional Theory (DFT). It is shown how it is possible to speed up the self-consistent cycle (iteration) characterizing one of the most well-known DFT implementations: FLAPW. Generating the Hamiltonian and overlap matrices and solving the associated generalized eigenproblems Ax = {lambda}Bx constitute the two most time-consuming fractions of each iteration. Two promising directions, implementing the new methodology, are presented that will ultimately improve the performance of the generalized eigensolver and save computational time.

  2. A hybrid finite element-transfer matrix model for vibroacoustic systems with flat and homogeneous acoustic treatments.

    PubMed

    Alimonti, Luca; Atalla, Noureddine; Berry, Alain; Sgard, Franck

    2015-02-01

    Practical vibroacoustic systems involve passive acoustic treatments consisting of highly dissipative media such as poroelastic materials. The numerical modeling of such systems at low to mid frequencies typically relies on substructuring methodologies based on finite element models. Namely, the master subsystems (i.e., structural and acoustic domains) are described by a finite set of uncoupled modes, whereas condensation procedures are typically preferred for the acoustic treatments. However, although accurate, such methodology is computationally expensive when real life applications are considered. A potential reduction of the computational burden could be obtained by approximating the effect of the acoustic treatment on the master subsystems without introducing physical degrees of freedom. To do that, the treatment has to be assumed homogeneous, flat, and of infinite lateral extent. Under these hypotheses, simple analytical tools like the transfer matrix method can be employed. In this paper, a hybrid finite element-transfer matrix methodology is proposed. The impact of the limiting assumptions inherent within the analytical framework are assessed for the case of plate-cavity systems involving flat and homogeneous acoustic treatments. The results prove that the hybrid model can capture the qualitative behavior of the vibroacoustic system while reducing the computational effort.

  3. Positron accumulation effect in particles embedded in a low-density matrix

    SciTech Connect

    Dryzek, Jerzy; Siemek, Krzysztof

    2015-02-07

    Systematic studies of the so-called positron accumulation effect for samples with particles embedded in a matrix are reported. This effect is related to energetic positrons which penetrate inhomogeneous medium. Due to differences in the linear absorption coefficient, different amounts of positrons are accumulated and annihilate in the identical volume of both materials. Positron lifetime spectroscopy and Doppler broadening of the annihilation line using Na-22 positrons were applied to the studies of the epoxy resin samples with embedded micro-sized particles of transition metals, i.e., Ni, Sn, Mo, W, and nonmetal particles, i.e., Si and NaF. The significant difference between the determined fraction of positrons annihilating in the particles and the particle volume fraction indicates the positron accumulation effect. The simple phenomenological model and Monte Carlo simulations are able to describe the main features of the obtained dependencies. The aluminum alloy with embedded Sn nanoparticles is also considered for demonstration differences between the accumulation and another related effect, i.e., the positron affinity.

  4. Pericellular Matrix Mechanics in the Anulus Fibrosus Predicted by a Three-Dimensional Finite Element Model and In Situ Morphology

    PubMed Central

    Cao, Li; Guilak, Farshid; Setton, Lori A.

    2009-01-01

    Anulus fibrosus (AF) cells have been demonstrated to exhibit dramatic differences in morphology and biologic responses to different types of mechanical stimuli. AF cells may reside as single cell, paired or multiple cells in a contiguous pericellular matrix (PCM), whose structure and properties are expected to have a significant influence on the mechanical stimuli that these cells may experience during physiologic loading of the spine, as well as in tissue degeneration and regeneration. In this study, a computational model was developed to predict the micromechanical stimuli, such as stress and strain, fluid pressure and flow, of cells and their surrounding PCM in the AF tissue using three-dimensional (3D) finite element models based on in situ morphology. 3D solid geometries of cell-PCM regions were registered from serial confocal images obtained from mature rat AF tissues by custom codes. Distinct cell-matrix units were modeled with a custom 3D biphasic finite element code (COMSOL Multiphysics), and simulated to experience uni-axial tensile strain along the local collagen fiber direction. AF cells were predicted to experience higher volumetric strain with a strain amplification ratio (relative to that in the extracellular matrix) of ~ 3.1 – 3.8 at equilibrium, as compared to the PCM domains (1.3 – 1.9). The strain concentrations were generally found at the cell/PCM interface and stress concentration at the PCM/ECM interface. Increased numbers of cells within a contiguous PCM was associated with an apparent increase of strain levels and decreased rate of fluid pressurization in the cell, with magnitudes dependent on the cell size, shape and relative position inside the PCM. These studies provide spatio-temporal information on micromechanics of AF cells in understanding the mechanotransduction in the intervertebral disc. PMID:19946619

  5. Matrix equation decomposition and parallel solution of systems resulting from unstructured finite element problems in electromagnetics

    SciTech Connect

    Cwik, T.; Katz, D.S.

    1996-12-31

    Finite element modeling has proven useful for accurately simulating scattered or radiated electromagnetic fields from complex three-dimensional objects whose geometry varies on the scale of a fraction of an electrical wavelength. An unstructured finite element model of realistic objects leads to a large, sparse, system of equations that needs to be solved efficiently with regard to machine memory and execution time. Both factorization and iterative solvers can be used to produce solutions to these systems of equations. Factorization leads to high memory requirements that limit the electrical problem size of three-dimensional objects that can be modeled. An iterative solver can be used to efficiently solve the system without excessive memory use and in a minimal amount of time if the convergence rate is controlled.

  6. Study on Hankel matrix-based SVD and its application in rolling element bearing fault diagnosis

    NASA Astrophysics Data System (ADS)

    Jiang, Huiming; Chen, Jin; Dong, Guangming; Liu, Tao; Chen, Gang

    2015-02-01

    Based on the traditional theory of singular value decomposition (SVD), singular values (SVs) and ratios of neighboring singular values (NSVRs) are introduced to the feature extraction of vibration signals. The proposed feature extraction method is called SV-NSVR. Combined with selected SV-NSVR features, continuous hidden Markov model (CHMM) is used to realize the automatic classification. Then the SV-NSVR and CHMM based method is applied in fault diagnosis and performance assessment of rolling element bearings. The simulation and experimental results show that this method has a higher accuracy for the bearing fault diagnosis compared with those using other SVD features, and it is effective for the performance assessment of rolling element bearings.

  7. Invertibility of retarded response functions for Laplace transformable potentials: Application to one-body reduced density matrix functional theory.

    PubMed

    Giesbertz, K J H

    2015-08-01

    A theorem for the invertibility of arbitrary response functions is presented under the following conditions: the time dependence of the potentials should be Laplace transformable and the initial state should be a ground state, though it might be degenerate. This theorem provides a rigorous foundation for all density-functional-like theories in the time-dependent linear response regime. Especially for time-dependent one-body reduced density matrix (1RDM) functional theory, this is an important step forward, since a solid foundation has currently been lacking. The theorem is equally valid for static response functions in the non-degenerate case, so can be used to characterize the uniqueness of the potential in the ground state version of the corresponding density-functional-like theory. Such a classification of the uniqueness of the non-local potential in ground state 1RDM functional theory has been lacking for decades. With the aid of presented invertibility theorem presented here, a complete classification of the non-uniqueness of the non-local potential in 1RDM functional theory can be given for the first time.

  8. Two-dimensional density-matrix topological fermionic phases: topological Uhlmann numbers.

    PubMed

    Viyuela, O; Rivas, A; Martin-Delgado, M A

    2014-08-15

    We construct a topological invariant that classifies density matrices of symmetry-protected topological orders in two-dimensional fermionic systems. As it is constructed out of the previously introduced Uhlmann phase, we refer to it as the topological Uhlmann number n_{U}. With it, we study thermal topological phases in several two-dimensional models of topological insulators and superconductors, computing phase diagrams where the temperature T is on an equal footing with the coupling constants in the Hamiltonian. Moreover, we find novel thermal-topological transitions between two nontrivial phases in a model with high Chern numbers. At small temperatures we recover the standard topological phases as the Uhlmann number approaches to the Chern number.

  9. Notch Sensitivity of Woven Ceramic Matrix Composites Under Tensile Loading: An Experimental, Analytical, and Finite Element Study

    NASA Technical Reports Server (NTRS)

    Haque, A.; Ahmed, L.; Ware, T.; Jeelani, S.; Verrilli, Michael J. (Technical Monitor)

    2001-01-01

    The stress concentrations associated with circular notches and subjected to uniform tensile loading in woven ceramic matrix composites (CMCs) have been investigated for high-efficient turbine engine applications. The CMC's were composed of Nicalon silicon carbide woven fabric in SiNC matrix manufactured through polymer impregnation process (PIP). Several combinations of hole diameter/plate width ratios and ply orientations were considered in this study. In the first part, the stress concentrations were calculated measuring strain distributions surrounding the hole using strain gages at different locations of the specimens during the initial portion of the stress-strain curve before any microdamage developed. The stress concentration was also calculated analytically using Lekhnitskii's solution for orthotropic plates. A finite-width correction factor for anisotropic and orthotropic composite plate was considered. The stress distributions surrounding the circular hole of a CMC's plate were further studied using finite element analysis. Both solid and shell elements were considered. The experimental results were compared with both the analytical and finite element solutions. Extensive optical and scanning electron microscopic examinations were carried out for identifying the fracture behavior and failure mechanisms of both the notched and notched specimens. The stress concentration factors (SCF) determined by analytical method overpredicted the experimental results. But the numerical solution underpredicted the experimental SCF. Stress concentration factors are shown to increase with enlarged hole size and the effects of ply orientations on stress concentration factors are observed to be negligible. In all the cases, the crack initiated at the notch edge and propagated along the width towards the edge of the specimens.

  10. Dislocation density-based finite element method modeling of ultrasonic consolidation

    NASA Astrophysics Data System (ADS)

    Pal, Deepankar

    A dislocation density-based constitutive model has been developed and implemented into a crystal plasticity quasi-static finite element framework. This approach captures the statistical evolution of dislocation structures and grain fragmentation at the bonding interface when sufficient boundary conditions pertaining to the Ultrasonic Consolidation (UC) process are prescribed. The hardening is incorporated using statistically stored and geometrically necessary dislocation densities (SSDs and GNDs), which are dislocation analogs of isotropic and kinematic hardening, respectively. Since the macroscopic global boundary conditions during UC involves cyclic sinosuidal simple shear loading along with constant normal pressure, the cross slip mechanism has been included in the evolution equation for SSDs. The inclusion of cross slip promotes slip irreversibility, dislocation storage, and hence, cyclic hardening during the UC. The GND considers strain-gradient and thus renders the model size-dependent. The model is calibrated using experimental data from published refereed literature for simple shear deformation of single crystalline pure aluminum alloy and uniaxial tension of polycrystalline Aluminum 3003-H18 alloy. The model also incorporates various local and global effects such as (1) friction, (2) thermal softening, (3) acoustic softening, (4) surface texture of the sonotrode and initial mating surfaces, and (6) presence of oxide-scale at the mating surfaces, which further contribute significantly specifically to the grain substructure evolution at the interface and to the anisotropic bulk deformation away from the interface during UC in general. The model results have been predicted for Al-3003 alloy undergoing UC. A good agreement between the experimental and simulated results has been observed for the evolution of linear weld density and anisotropic global strengths macroscopically. Similarly, microscopic observations such as embrittlement due to grain substructure

  11. Correlation between bone mineral density and serum trace element contents of elderly males in Beijing urban area

    PubMed Central

    Wang, Liang; Yu, Haotian; Yang, Guohua; Zhang, Yan; Wang, Wenjiao; Su, Tianjiao; Ma, Weifeng; Yang, Fan; Chen, Liying; He, Li; Ma, Yuanzheng; Zhang, Yan

    2015-01-01

    Trace element levels are associated with the incidence of osteoporotic fractures, but related mechanisms remain unknown. Trace elements may interfere with growth, development and maintenance of bones. Therefore, we investigated whether plasma trace element levels are associated with bone mineral density in elderly males in Beijing. After epidemiologically investigating 91 elderly males with age ranging from 50 years to 80 years, we obtained a total of 30 healthy (group 1), 31 osteopoenic (group 2) and 30 osteoporotic (group 3) subjects. Blood was collected, and serum concentrations of trace elements were detected. Elderly males in the three groups were carefully matched in terms of body mass index. Iron, manganese, zinc, copper, selenium, cadmium and lead were analysed by inductively coupled plasma-mass spectrometry. Bone mineral density (BMD) was measured by QDR-2000 dual-energy X-ray absorptiometry. Correlation between BMD and serum element contents was analysed using SPSS16.0. The plasma levels of manganese, zinc, copper, selenium and lead were similar in all of the groups (P>0.05). Cadmium was significantly and negatively correlated with BMD of the lumbar vertebrae (P<0.05). Moreover, cadmium and iron contents significantly differed in osteoporotic and healthy groups. These elements may directly and correlatively affect BMD in elderly males. Many trace elements may directly and correlatively influence BMD. Future studies should be conducted to evaluate serum and bone levels of these trace elements to determine the relationship of these trace elements with osteoporosis. PMID:26770561

  12. Dynamic impact response of high-density square honeycombs made of TRIP steel and TRIP matrix composite material

    NASA Astrophysics Data System (ADS)

    Ehinger, D.; Krüger, L.; Krause, S.; Martin, U.; Weigelt, C.; Aneziris, C. G.

    2012-08-01

    Two designs of square-celled metallic honeycomb structures fabricated by a modified extrusion technology based on a powder feedstock were investigated. The strength and ductility of these cellular materials are achieved by an austenitic CrNi (AISI 304) steel matrix particle reinforced by an MgO partially-stabilized zirconia building up their cell wall microstructure. Similar to the mechanical behaviour of the bulk materials, the strengthening mechanism and the martensitic phase transformations in the cell walls are affected by the deformation temperature and the nominal strain rate. The microstructure evolution during quasi-static and dynamic impact compression up to high strain rates of 103 1/s influences the buckling and failure behaviour of the honeycomb structures. In contrast to bending-dominated quasi-isotropic networks like open-celled metal foams, axial compressive loading to the honeycomb's channels causes membrane stretching as well as crushing of the vertical cell node elements and cell walls. The presented honeycomb materials differ geometrically in their cell wall thickness-to-cell size-ratio. Therefore, the failure behaviour is predominantly controlled by global buckling and torsional-flexural buckling, respectively, accompanied by plastic matrix flow and strengthening of the cell wall microstructure.

  13. The effect of alloy elements on the density variation of steel melt at the interdendritic region during solidification

    NASA Astrophysics Data System (ADS)

    Cao, Y. F.; Chen, Y.; Ma, X. P.; Fu, P. X.; Kang, X. H.; Liu, H. W.; Li, D. Z.

    2016-03-01

    Alloying elements in steels have essential effects on the formation of macrosegregation by inducing a density difference between the mushy zone and the bulk melt, and even by the alteration of the solidified microstructure. Hence, in terms of the thermodynamic laws for solidification of an idealized dilute solution, a systematic theoretical analysis on the effect of elements on the density variation of the interdendritic melt is presented for common Fe-based binary alloys. It shows that density variation closely associates with three crucial parameters: the microsegregation parameter λ, the temp-comp-expansion parameter β and the initial composition CL o . With these derived parameters, a simple analytical model is proposed to assess the influence of alloy elements on density change. The theoretical analysis indicates that compared to silicon, the effect of carbon on the density variation cannot be ignored, which is remarkably different from the previous recognition of these two elements. The macrosegregation induced by carbon only is experimentally validated by two dissected 500 kg ingots with different carbon contents. Furthermore, to directly validate the results of theoretical analysis a macrosegregation model with two different microsegregation laws (lever rule and Scheil equation) is established. Then simulations of the convection during solidification in the experimental 500 kg reference ingot are performed for Fe-C and Fe-Si alloys, respectively. It demonstrates that numerically simulated effects of carbon and silicon on the interdendritic convection induced by density inversion are fairly consistent with the analytical predictions.

  14. Unraveling multi-spin effects in rotational resonance nuclear magnetic resonance using effective reduced density matrix theory.

    PubMed

    SivaRanjan, Uppala; Ramachandran, Ramesh

    2014-02-01

    A quantum-mechanical model integrating the concepts of reduced density matrix and effective Hamiltonians is proposed to explain the multi-spin effects observed in rotational resonance (R(2)) nuclear magnetic resonance (NMR) experiments. Employing this approach, the spin system of interest is described in a reduced subspace inclusive of its coupling to the surroundings. Through suitable model systems, the utility of our theory is demonstrated and verified with simulations emerging from both analytic and numerical methods. The analytic results presented in this article provide an accurate description/interpretation of R(2) experimental results and could serve as a test-bed for distinguishing coherent/incoherent effects in solid-state NMR.

  15. Polarization observables in the longitudinal basis for pseudo-scalar meson photoproduction using a density matrix approach

    SciTech Connect

    Biplab Dey, Michael E. McCracken, David G. Ireland, Curtis A. Meyer

    2011-05-01

    The complete expression for the intensity in pseudo-scalar meson photoproduction with a polarized beam, target, and recoil baryon is derived using a density matrix approach that offers great economy of notation. A Cartesian basis with spins for all particles quantized along a single direction, the longitudinal beam direction, is used for consistency and clarity in interpretation. A single spin-quantization axis for all particles enables the amplitudes to be written in a manifestly covariant fashion with simple relations to those of the well-known CGLN formalism. Possible sign discrepancies between theoretical amplitude-level expressions and experimentally measurable intensity profiles are dealt with carefully. Our motivation is to provide a coherent framework for coupled-channel partial-wave analysis of several meson photoproduction reactions, incorporating recently published and forthcoming polarization data from Jefferson Lab.

  16. Density-matrix-spectroscopic algorithm for excited-state adiabatic surfaces and molecular dynamics of a protonated Schiff base

    NASA Astrophysics Data System (ADS)

    Tsiper, E. V.; Chernyak, V.; Tretiak, S.; Mukamel, S.

    1999-05-01

    Excited-state potentials of a short protonated Schiff base cation which serves as a model for the photoisomerization of retinal are computed by combining a semi-empirical ground-state adiabatic surface with excitation energies obtained using the time-dependent coupled electronic oscillator (CEO) approach. Excited-state molecular dynamic simulation of the in-plane motion of cis-C5H6NH2+ following impulsive optical excitation reveals a dominating 1754 cm-1 π-conjugation mode. A new molecular dynamics algorithm is proposed which resembles the Car-Parinello ground-state technique and is based on the adiabatic propagation of the ground-state single-electron density matrix and the collective electronic modes along the trajectory.

  17. Unraveling multi-spin effects in rotational resonance nuclear magnetic resonance using effective reduced density matrix theory

    SciTech Connect

    SivaRanjan, Uppala; Ramachandran, Ramesh

    2014-02-07

    A quantum-mechanical model integrating the concepts of reduced density matrix and effective Hamiltonians is proposed to explain the multi-spin effects observed in rotational resonance (R{sup 2}) nuclear magnetic resonance (NMR) experiments. Employing this approach, the spin system of interest is described in a reduced subspace inclusive of its coupling to the surroundings. Through suitable model systems, the utility of our theory is demonstrated and verified with simulations emerging from both analytic and numerical methods. The analytic results presented in this article provide an accurate description/interpretation of R{sup 2} experimental results and could serve as a test-bed for distinguishing coherent/incoherent effects in solid-state NMR.

  18. Pressure-Induced Amorphization and a New High Density Amorphous Metallic Phase in Matrix-Free Ge Nanoparticles.

    PubMed

    Corsini, Niccolo R C; Zhang, Yuanpeng; Little, William R; Karatutlu, Ali; Ersoy, Osman; Haynes, Peter D; Molteni, Carla; Hine, Nicholas D M; Hernandez, Ignacio; Gonzalez, Jesus; Rodriguez, Fernando; Brazhkin, Vadim V; Sapelkin, Andrei

    2015-11-11

    Over the last two decades, it has been demonstrated that size effects have significant consequences for the atomic arrangements and phase behavior of matter under extreme pressure. Furthermore, it has been shown that an understanding of how size affects critical pressure-temperature conditions provides vital guidance in the search for materials with novel properties. Here, we report on the remarkable behavior of small (under ~5 nm) matrix-free Ge nanoparticles under hydrostatic compression that is drastically different from both larger nanoparticles and bulk Ge. We discover that the application of pressure drives surface-induced amorphization leading to Ge-Ge bond overcompression and eventually to a polyamorphic semiconductor-to-metal transformation. A combination of spectroscopic techniques together with ab initio simulations were employed to reveal the details of the transformation mechanism into a new high density phase-amorphous metallic Ge.

  19. Quantum information aspects on bulk and nano interacting Fermi system: A spin-space density matrix approach

    NASA Astrophysics Data System (ADS)

    Afzali, R.; Ebrahimian, N.; Eghbalifar, B.

    2016-10-01

    By approximating the energy gap, entering nano-size effect via gap fluctuation and calculating the Green's functions and the space-spin density matrix, the dependence of quantum correlation (entanglement, discord and tripartite entanglement) on the relative distance of two electron spins forming Cooper pairs, the energy gap and the length of bulk and nano interacting Fermi system (a nodal d-wave superconductor) is determined. In contrast to a s-wave superconductor, quantum correlation of the system is sensitive to the change of the gap magnitude and strongly depends on the length of the grain. Also, quantum discord oscillates. Furthermore, the entanglement length and the correlation length are investigated. Discord becomes zero at a characteristic length of the d-wave superconductor.

  20. The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling.

    PubMed

    Shenvi, Neil; van Aggelen, Helen; Yang, Yang; Yang, Weitao; Schwerdtfeger, Christine; Mazziotti, David

    2013-08-01

    Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral tensor and the two-particle excitation amplitudes used in the parametric 2-electron reduced density matrix (p2RDM) algorithm. Because only O(r) auxiliary functions are needed in both of these approximations, our overall algorithm can be shown to scale as O(r(4)), where r is the number of single-particle basis functions. We apply our algorithm to several small molecules, hydrogen chains, and alkanes to demonstrate its low formal scaling and practical utility. Provided we use enough auxiliary functions, we obtain accuracy similar to that of the standard p2RDM algorithm, somewhere between that of CCSD and CCSD(T).

  1. The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling.

    PubMed

    Shenvi, Neil; van Aggelen, Helen; Yang, Yang; Yang, Weitao; Schwerdtfeger, Christine; Mazziotti, David

    2013-08-01

    Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral tensor and the two-particle excitation amplitudes used in the parametric 2-electron reduced density matrix (p2RDM) algorithm. Because only O(r) auxiliary functions are needed in both of these approximations, our overall algorithm can be shown to scale as O(r(4)), where r is the number of single-particle basis functions. We apply our algorithm to several small molecules, hydrogen chains, and alkanes to demonstrate its low formal scaling and practical utility. Provided we use enough auxiliary functions, we obtain accuracy similar to that of the standard p2RDM algorithm, somewhere between that of CCSD and CCSD(T). PMID:23927246

  2. Low-lying excited states in armchair polyacene within Pariser-Parr-Pople model: A density matrix renormalization group study

    SciTech Connect

    Das, Mousumi

    2014-03-28

    We studied the nature of the ground state and low-lying excited states of armchair polyacene oligomers (Polyphenanthrene) within long-range Pariser-Parr-Pople model Hamiltonian with up to 14 monomers using symmetrized density matrix renormalization group technique. The ground state of all armchair polyacenes studied is found to be singlet. The results show that lowest singlet dipole allowed excited state has higher energy for armchair polyacenes as compared to linear fused polyacenes. Moreover, unlike linear fused polyacenes, the lowest singlet excited state of these oligomers is always found to lie below the lowest dipole forbidden two-photon state indicating that these armchair polyacene oligomers strongly fluoresce. The calculations of low-lying excitations on singly and triply electron doped armchair polyacene oligomers show a low energy band with strong transition dipole moment that coupled to charge conductivity. This implies armchair polyacene posses novel field-effect transistor properties.

  3. Density matrix treatment of combined instantaneous and delayed dissipation for an electronically excited adsorbate on a solid surface

    NASA Astrophysics Data System (ADS)

    Leathers, Andrew S.; Micha, David A.; Kilin, Dmitri S.

    2009-10-01

    The interaction of an excited adsorbate with a medium undergoing electronic and vibrational transitions leads to fast dissipation due to electronic energy relaxation and slow (or delayed) dissipation from vibrational energy relaxation. A theoretical and computational treatment of these phenomena has been done in terms of a reduced density matrix satisfying a generalized Liouville-von Neumann equation, with instantaneous dissipation constructed from state-to-state transition rates, and delayed dissipation given by a memory term derived from the time-correlation function (TCF) of atomic displacements in the medium. Two representative applications are presented here, where electronic excitation may enhance vibrational relaxation of an adsorbate. They involve femtosecond excitation of (a) a CO molecule adsorbed on the Cu(001) metal surface and (b) a metal cluster on a semiconductor surface, Ag3Si(111):H, both electronically excited by visible light and undergoing electron transfer and dissipative dynamics by electronic and vibrational relaxations. Models have been parametrized in both cases from electronic structure calculations and known TCFs for the medium, which are slowly decaying in case (a) and fast decaying in case (b). This requires different numerical procedures in the solution of the integrodifferential equations for the reduced density matrix, which have been solved with an extension of the Runge-Kutta algorithm. Results for the populations of vibronic states versus time show that they oscillate due to vibrational coupling through dissipative interaction with the substrate and show quantum coherence. The total population of electronic states is, however, little affected by vibrational motions. Vibrational relaxation is important only at very long times to establish thermal equilibrium.

  4. Efficient density matrix renormalization group algorithm to study Y junctions with integer and half-integer spin

    NASA Astrophysics Data System (ADS)

    Kumar, Manoranjan; Parvej, Aslam; Thomas, Simil; Ramasesha, S.; Soos, Z. G.

    2016-02-01

    An efficient density matrix renormalization group (DMRG) algorithm is presented and applied to Y junctions, systems with three arms of n sites that meet at a central site. The accuracy is comparable to DMRG of chains. As in chains, new sites are always bonded to the most recently added sites and the superblock Hamiltonian contains only new or once renormalized operators. Junctions of up to N =3 n +1 ≈500 sites are studied with antiferromagnetic (AF) Heisenberg exchange J between nearest-neighbor spins S or electron transfer t between nearest neighbors in half-filled Hubbard models. Exchange or electron transfer is exclusively between sites in two sublattices with NA≠NB . The ground state (GS) and spin densities ρr= at site r are quite different for junctions with S =1 /2 , 1, 3/2, and 2. The GS has finite total spin SG=2 S (S ) for even (odd) N and for MG=SG in the SG spin manifold, ρr>0 (<0 ) at sites of the larger (smaller) sublattice. S =1 /2 junctions have delocalized states and decreasing spin densities with increasing N . S =1 junctions have four localized Sz=1 /2 states at the end of each arm and centered on the junction, consistent with localized states in S =1 chains with finite Haldane gap. The GS of S =3 /2 or 2 junctions of up to 500 spins is a spin density wave with increased amplitude at the ends of arms or near the junction. Quantum fluctuations completely suppress AF order in S =1 /2 or 1 junctions, as well as in half-filled Hubbard junctions, but reduce rather than suppress AF order in S =3 /2 or 2 junctions.

  5. Elemental biochemical analysis of the polysaccharides in the extracellular matrix of the yeast Saccharomyces cerevisiae.

    PubMed

    Faria-Oliveira, Fábio; Carvalho, Joana; Belmiro, Celso L R; Ramalho, Gustavo; Pavão, Mauro; Lucas, Cândida; Ferreira, Célia

    2015-06-01

    In yeast multicellular aggregates, such as biofilms and colonies, cells are supported by a yeast extracellular matrix (yECM) of glycosidic nature, the composition of which is mostly unknown. Saccharomyces cerevisiae ECM was produced, extracted and partitioned. An analytical-grade pure glycoside fraction was obtained, fractionated by anionic exchange liquid chromatography and analyzed by gas chromatography-mass spectrometry and polyacrylamide gel electrophoresis. Two different molecular weight polysaccharides were found, composed of glucose, mannose and small relative amounts of galactose. One of the polysaccharides had a low molecular weight, compatible with the association with glycoproteins abundantly occurring in yECM. In addition, these polysaccharide species were separated by diaminopropane agarose gel electrophoresis and induced metachromatic shift, suggesting chemical substitution, which was corroborated by anticoagulation activity. This was shown to be associated with the double deletion of the yeast homologues of the mammalian Hedgehog modulators Hhatl and Hhat, respectively yeast Gup1 and Gup2. These results pioneer the study of the molecular biology of the ECM supporting S. cerevisiae multicellular aggregates such as biofilms.

  6. Discrete Element Framework for Modelling Extracellular Matrix, Deformable Cells and Subcellular Components

    PubMed Central

    Gardiner, Bruce S.; Wong, Kelvin K. L.; Joldes, Grand R.; Rich, Addison J.; Tan, Chin Wee; Burgess, Antony W.; Smith, David W.

    2015-01-01

    This paper presents a framework for modelling biological tissues based on discrete particles. Cell components (e.g. cell membranes, cell cytoskeleton, cell nucleus) and extracellular matrix (e.g. collagen) are represented using collections of particles. Simple particle to particle interaction laws are used to simulate and control complex physical interaction types (e.g. cell-cell adhesion via cadherins, integrin basement membrane attachment, cytoskeletal mechanical properties). Particles may be given the capacity to change their properties and behaviours in response to changes in the cellular microenvironment (e.g., in response to cell-cell signalling or mechanical loadings). Each particle is in effect an ‘agent’, meaning that the agent can sense local environmental information and respond according to pre-determined or stochastic events. The behaviour of the proposed framework is exemplified through several biological problems of ongoing interest. These examples illustrate how the modelling framework allows enormous flexibility for representing the mechanical behaviour of different tissues, and we argue this is a more intuitive approach than perhaps offered by traditional continuum methods. Because of this flexibility, we believe the discrete modelling framework provides an avenue for biologists and bioengineers to explore the behaviour of tissue systems in a computational laboratory. PMID:26452000

  7. An Arnoldi-Based Iterative Scheme for Nonsymmetric Matrix Pencils Arising in Finite Element Stability Problems

    NASA Astrophysics Data System (ADS)

    Natarajan, Ramesh

    1992-05-01

    A method for computing the desired eigenvalues and corresponding eigenvectors of a large-scale, nonsymmetric, complex generalized eigenvalue problem is described. This scheme is primarily intended for the normal mode analysis and the stability characterization of the stationary states of parameterized time-dependent partial differential equations, in particular, when a finite element method is used for the numerical discretization. The algorithm, which is based on the previous work of Saad, may be succintly described as a multiple shift-and-invert, restarted Arnoldi procedure which uses reorthogonalization and automatic shift selection to provide stability and convergence, while minimizing the overall computational effort. The application and efficiency of the method is illustrated using two representative test problems.

  8. Assessment of a three-dimensional line-of-response probability density function system matrix for PET.

    PubMed

    Yao, Rutao; Ramachandra, Ranjith M; Mahajan, Neeraj; Rathod, Vinay; Gunasekar, Noel; Panse, Ashish; Ma, Tianyu; Jian, Yiqiang; Yan, Jianhua; Carson, Richard E

    2012-11-01

    To achieve optimal PET image reconstruction through better system modeling, we developed a system matrix that is based on the probability density function for each line of response (LOR-PDF). The LOR-PDFs are grouped by LOR-to-detector incident angles to form a highly compact system matrix. The system matrix was implemented in the MOLAR list mode reconstruction algorithm for a small animal PET scanner. The impact of LOR-PDF on reconstructed image quality was assessed qualitatively as well as quantitatively in terms of contrast recovery coefficient (CRC) and coefficient of variance (COV), and its performance was compared with a fixed Gaussian (iso-Gaussian) line spread function. The LOR-PDFs of three coincidence signal emitting sources, (1) ideal positron emitter that emits perfect back-to-back γ rays (γγ) in air; (2) fluorine-18 (¹⁸F) nuclide in water; and (3) oxygen-15 (¹⁵O) nuclide in water, were derived, and assessed with simulated and experimental phantom data. The derived LOR-PDFs showed anisotropic and asymmetric characteristics dependent on LOR-detector angle, coincidence emitting source, and the medium, consistent with common PET physical principles. The comparison of the iso-Gaussian function and LOR-PDF showed that: (1) without positron range and acollinearity effects, the LOR-PDF achieved better or similar trade-offs of contrast recovery and noise for objects of 4 mm radius or larger, and this advantage extended to smaller objects (e.g. 2 mm radius sphere, 0.6 mm radius hot-rods) at higher iteration numbers; and (2) with positron range and acollinearity effects, the iso-Gaussian achieved similar or better resolution recovery depending on the significance of positron range effect. We conclude that the 3D LOR-PDF approach is an effective method to generate an accurate and compact system matrix. However, when used directly in expectation-maximization based list-mode iterative reconstruction algorithms such as MOLAR, its superiority is not clear

  9. The nuclear matrix elements of 0vββ decay and the NUMEN project at INFN-LNS

    NASA Astrophysics Data System (ADS)

    Cappuzzello, F.; Agodi, C.; Aciksoz, E.; Acosta, L.; Aslanouglou, X.; Auerbach, N.; Bijker, R.; Bonanno, D.; Bongiovanni, D.; Borello, T.; Boudhaim, S.; Bouhssa, M. L.; Boztosun, I.; Calabretta, L.; Calanna, A.; Carbone, D.; Cavallaro, M.; Calvo, D.; Chávez Lomelí, E. R.; Colonna, M.; D'Agostino, G.; Deshmukh, N.; de Faria, P. N.; Ferrero, A.; Foti, A.; Finocchiaro, P.; Gomes, P. R. S.; Greco, V.; Hacisalihoglu, A.; Housni, Z.; Khouaja, A.; Inchaou, J.; Lanzalone, G.; La Via, F.; Lay, J. A.; Lenske, H.; Linares, R.; Lubian, J.; Iazzi, F.; Introzzi, R.; Lavagno, A.; Lo Presti, D.; Medina, N.; Mendes, D. R.; Muoio, A.; Oliveira, J. R. B.; Pakou, A.; Pandola, L.; Rifuggiato, D.; Rodrigues, M. R. D.; Santagati, G.; Santopinto, E.; Scaltrito, L.; Sgouros, O.; Solakcı, S. O.; Soukeras, V.; Tudisco, S.; Vsevolodovna, R. I. M.; Zagatto, V.

    2016-07-01

    An innovative technique to access the nuclear matrix elements entering the expression of the life time of the double beta decay by relevant cross section measurements of double charge exchange reactions is proposed. A key aspect of the project is the use of the MAGNEX large acceptance magnetic spectrometer, for the detection of the ejectiles, and of the LNS K800 Superconducting Cyclotron (CS), for the acceleration of the required high resolution and low emittance heavy-ion beams, already in operation at INFN Laboratory Nazionali del Sud in Catania (Italy). However, a major upgrade is foreseen for the INFN-LNS research infrastructure to cope with beam currents as high as several ppA required by the project.

  10. Potential and matrix elements of the hamiltonian of internal rotation in molecules in the basis set of Mathieu functions

    NASA Astrophysics Data System (ADS)

    Turovtsev, V. V.; Orlov, Yu. D.; Tsirulev, A. N.

    2015-08-01

    The advantages of the orthonormal basis set of 2π-periodic Mathieu functions compared to the trigonometric basis set in calculations of torsional states of molecules are substantiated. Explicit expressions are derived for calculating the Hamiltonian matrix elements of a one-dimensional torsional Schrödinger equation with a periodic potential of the general form in the basis set of Mathieu functions. It is shown that variation of a parameter of Mathieu functions allows the rotation potential and the structural function to be approximated with a good accuracy by a small number of series terms. The conditions for the best choice of this parameter are specified, and approximations are obtained for torsional potentials of n-butane upon rotation about the central C-C bond and of its univalent radical n-butyl C2H5C·H2 upon rotation of the C·H2 group. All algorithms are implemented in the Maple package.

  11. Occupancies of individual orbits, and the nuclear matrix element of the {sup 76}Ge neutrinoless {beta}{beta} decay

    SciTech Connect

    Menendez, J.; Poves, A.

    2009-10-15

    We discuss the variation of the nuclear matrix element (NME) for the neutrinoless double beta (0{nu}{beta}{beta}) decay of {sup 76}Ge when the wave functions are constrained to reproduce the experimental occupancies of the two nuclei involved in the transition. In the interacting shell model description the value of the NME is enhanced about 15% compared to previous calculations, whereas in the QRPA the NME's are reduced by 20%-30%. This diminishes the discrepancies between both approaches. In addition, we discuss the effect of the short-range correlations on the NME in light of the recently proposed parametrizations based on a consistent renormalization of the 0{nu}{beta}{beta} transition operator.

  12. The (d,2He) reaction on Se76 and the double-β-decay matrix elements for A=76

    NASA Astrophysics Data System (ADS)

    Grewe, E.-W.; Bäumer, C.; Dohmann, H.; Frekers, D.; Harakeh, M. N.; Hollstein, S.; Johansson, H.; Popescu, L.; Rakers, S.; Savran, D.; Simon, H.; Thies, J. H.; van den Berg, A. M.; Wörtche, H. J.; Zilges, A.

    2008-10-01

    The (d,2He) charge-exchange reaction on Se76 was studied at an incident energy of 183 MeV. The outgoing two protons in the 1S0 state, referred to as He2, were both momentum analyzed and detected by the same spectrometer and detector. The experiment was performed at KVI, Groningen, using the magnetic spectrometer BBS at three angular positions: 0°,2.5°, and 5°. Excitation-energy spectra of the residual nucleus As76 were obtained with an energy resolution of about 120 keV (FWHM). Gamow-Teller (GT+) transition strengths were extracted up to 5 MeV and compared with those from an (n,p) experiment at low resolution. Together with the GT- transition strengths from the 76Ge(p,n) experiment leading to the same intermediate nucleus, the nuclear matrix element of the two-neutrino double-β decay of Ge76 was evaluated.

  13. Verification of Threshold Voltage Variation of Scaled Transistors with Ultralarge-Scale Device Matrix Array Test Element Group

    NASA Astrophysics Data System (ADS)

    Tsunomura, Takaaki; Nishida, Akio; Hiramoto, Toshiro

    2009-12-01

    Randomness of threshold voltage (VT) variations of negative channel field effect transistors (NFETs) and positive channel field effect transistors (PFETs) in the 65 nm technology is precisely examined. For this purpose, an ultralarge-scale device matrix array test element group (DMA-TEG) that contains 1 million single-size metal-oxide-semiconductor field-effect transistors (MOSFETs) has been designed and fabricated, and a very rapid measurement system has been developed. By evaluating VT of a very large number of MOSFETs, VT variation can be precisely evaluated. This rapid measurement is achieved by parallel address signal input, optimization of the measurement program, and 4-chip parallel measurements. The measured VT variations are decomposed into random and systematic components. The results reveal that the random component is overwhelmingly dominant in the VT variations in the 65 nm technology and that the VT variations exhibit a normal distribution up to ±5σ.

  14. Am phases in the matrix of a U–Pu–Zr alloy with Np, Am, and rare-earth elements

    SciTech Connect

    Janney, Dawn E.; Kennedy, J. Rory; Madden, James W.; O’Holleran, Thomas P.

    2015-01-01

    Phases and microstructures in the matrix of an as-cast U-Pu-Zr alloy with 3 wt% Am, 2% Np, and 8% rare-earth elements were characterized by scanning and transmission electron microscopy. The matrix consists primarily of two phases, both of which contain Am: ζ-(U, Np, Pu, Am) (~70 at% U, 5% Np, 14% Pu, 1% Am, and 10% Zr) and δ-(U, Np, Pu, Am)Zr2 (~25% U, 2% Np, 10-15% Pu, 1-2% Am, and 55-60 at% Zr). These phases are similar to those in U-Pu-Zr alloys, although the Zr content in ζ-(U, Np, Pu, Am) is higher than that in ζ-(U, Pu) and the Zr content in δ-(U, Np, Pu, Am)Zr2 is lower than that in δ-UZr2. Nanocrystalline actinide oxides with structures similar to UO2 occurred in some areas, but may have formed by reactions with the atmosphere during sample handling. Planar features consisting of a central zone of ζ-(U, Np, Pu, Am) bracketed by zones of δ-(U, Np, Pu, Am)Zr2 bound irregular polygons ranging in size from a few micrometers to a few tens of micrometers across. The rest of the matrix consists of elongated domains of ζ-(U, Np, Pu, Am) and δ-(U, Np, Pu, Am)Zr2. Each of these domains is a few tens of nanometers across and a few hundred nanometers long. The domains display strong preferred orientations involving areas a few hundred nanometers to a few micrometers across.

  15. Theory of open quantum systems with bath of electrons and phonons and spins: Many-dissipaton density matrixes approach

    SciTech Connect

    Yan, YiJing

    2014-02-07

    This work establishes a strongly correlated system-and-bath dynamics theory, the many-dissipaton density operators formalism. It puts forward a quasi-particle picture for environmental influences. This picture unifies the physical descriptions and algebraic treatments on three distinct classes of quantum environments, electron bath, phonon bath, and two-level spin or exciton bath, as their participating in quantum dissipation processes. Dynamical variables for theoretical description are no longer just the reduced density matrix for system, but remarkably also those for quasi-particles of bath. The present theoretical formalism offers efficient and accurate means for the study of steady-state (nonequilibrium and equilibrium) and real-time dynamical properties of both systems and hybridizing environments. It further provides universal evaluations, exact in principle, on various correlation functions, including even those of environmental degrees of freedom in coupling with systems. Induced environmental dynamics could be reflected directly in experimentally measurable quantities, such as Fano resonances and quantum transport current shot noise statistics.

  16. Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods.

    PubMed

    Fosso-Tande, Jacob; Nguyen, Truong-Son; Gidofalvi, Gergely; DePrince, A Eugene

    2016-05-10

    A large-scale implementation of the complete active space self-consistent field (CASSCF) method is presented. The active space is described using the variational two-electron reduced-density-matrix (v2RDM) approach, and the algorithm is applicable to much larger active spaces than can be treated using configuration-interaction-driven methods. Density fitting or Cholesky decomposition approximations to the electron repulsion integral tensor allow for the simultaneous optimization of large numbers of external orbitals. We have tested the implementation by evaluating singlet-triplet energy gaps in the linear polyacene series and two dinitrene biradical compounds. For the acene series, we report computations that involve active spaces consisting of as many as 50 electrons in 50 orbitals and the simultaneous optimization of 1892 orbitals. For the dinitrene compounds, we find that the singlet-triplet gaps obtained from v2RDM-driven CASSCF with partial three-electron N-representability conditions agree with those obtained from configuration-interaction-driven approaches to within one-third of 1 kcal mol(-1). When enforcing only the two-electron N-representability conditions, v2RDM-driven CASSCF yields less accurate singlet-triplet energy gaps in these systems, but the quality of the results is still far superior to those obtained from standard single-reference approaches. PMID:27065086

  17. Determination of trace elements in dolomite and gypsum by atomic absorption spectrometry: overcoming the matrix interference by flotation separation

    NASA Astrophysics Data System (ADS)

    Stafilov, Trajče; Zendelovska, Dragica; Pavlovska, Gorica; Čundeva, Katarina

    2002-05-01

    The interferences of Ca and Mg as matrix elements in dolomite and gypsum on Ag, Cd, Cr, Mn, Tl and Zn absorbances during their electrothermal atomic absorption spectrometric (ETAAS) determination are investigated. The results reveal that Ca and Mg do not interfere on Zn and Mn, tend to decrease absorbances of Ag, Cd and Cr, while Tl suffers the most significant influence. A flotation separation method is proposed to eliminate matrix interferences. Hydrated iron(III) oxide, Fe 2O 3· xH 2O, and iron(III) hexamethylenedithiocarbamate, Fe(HMDTC) 3, are applied as flotation collectors. The influence of hydrophobic dithiocarbamate anion, HMDTC, on flotation recoveries of each analyte is studied. The most suitable concentrations of dolomite and gypsum solutions for flotation are determined. To avoid flotation suppression due to the reaction of Ca 2+ and Mg 2+ with surfactant ions, a fit foaming agent was selected. The elements present in dolomite and gypsum as traces have been analyzed by ETAAS. Their ETAAS limits of detection following flotation are found to be 0.021 μg·g -1 for Ag, 0.019 μg·g -1 for Cd, 0.014 μg·g -1 for Cr and 0.11 μg·g -1 for Tl. The determination of Mn and Zn can be performed by flame AAS (FAAS). The limit of detection for Mn is 1.5 μg·g -1, while for Zn 0.8 μg·g -1.

  18. Multi-scale damage modelling in a ceramic matrix composite using a finite-element microstructure meshfree methodology.

    PubMed

    Saucedo-Mora, L; Marrow, T J

    2016-07-13

    The problem of multi-scale modelling of damage development in a SiC ceramic fibre-reinforced SiC matrix ceramic composite tube is addressed, with the objective of demonstrating the ability of the finite-element microstructure meshfree (FEMME) model to introduce important aspects of the microstructure into a larger scale model of the component. These are particularly the location, orientation and geometry of significant porosity and the load-carrying capability and quasi-brittle failure behaviour of the fibre tows. The FEMME model uses finite-element and cellular automata layers, connected by a meshfree layer, to efficiently couple the damage in the microstructure with the strain field at the component level. Comparison is made with experimental observations of damage development in an axially loaded composite tube, studied by X-ray computed tomography and digital volume correlation. Recommendations are made for further development of the model to achieve greater fidelity to the microstructure. This article is part of the themed issue 'Multiscale modelling of the structural integrity of composite materials'.

  19. Multi-scale damage modelling in a ceramic matrix composite using a finite-element microstructure meshfree methodology.

    PubMed

    Saucedo-Mora, L; Marrow, T J

    2016-07-13

    The problem of multi-scale modelling of damage development in a SiC ceramic fibre-reinforced SiC matrix ceramic composite tube is addressed, with the objective of demonstrating the ability of the finite-element microstructure meshfree (FEMME) model to introduce important aspects of the microstructure into a larger scale model of the component. These are particularly the location, orientation and geometry of significant porosity and the load-carrying capability and quasi-brittle failure behaviour of the fibre tows. The FEMME model uses finite-element and cellular automata layers, connected by a meshfree layer, to efficiently couple the damage in the microstructure with the strain field at the component level. Comparison is made with experimental observations of damage development in an axially loaded composite tube, studied by X-ray computed tomography and digital volume correlation. Recommendations are made for further development of the model to achieve greater fidelity to the microstructure. This article is part of the themed issue 'Multiscale modelling of the structural integrity of composite materials'. PMID:27242308

  20. Three-dimensional turbulent bottom density currents from a high-order nonhydrostatic spectral element model.

    SciTech Connect

    Ozgokmen, T.; Fischer, P.; Duan, J.; Iliescu, T.; Mathematics and Computer Science; Univ. of Miami; IIT; Virginia Polytechnic Inst. and State Univ.

    2004-09-01

    Overflows are bottom gravity currents that supply dense water masses generated in high-latitude and marginal seas into the general circulation. Oceanic observations have revealed that mixing of overflows with ambient water masses takes place over small spatial and time scales. Studies with ocean general circulation models indicate that the strength of the thermohaline circulation is strongly sensitive to representation of overflows in these models. In light of these results, overflow-induced mixing emerges as one of the prominent oceanic processes. In this study, as a continuation of an effort to develop appropriate process models for overflows, nonhydrostatic 3D simulations of bottom gravity are carried out that would complement analysis of dedicated observations and large-scale ocean modeling. A parallel high-order spectral-element Navier-Stokes solver is used as the basis of the simulations. Numerical experiments are conducted in an idealized setting focusing on the startup phase of a dense water mass released at the top of a sloping wedge. Results from 3D experiments are compared with results from 2D experiments and laboratory experiments, based on propagation speed of the density front, growth rate of the characteristic head at the leading edge, turbulent overturning length scales, and entrainment parameters. Results from 3D experiments are found to be in general agreement with those from laboratory tank experiments. In 2D simulations, the propagation speed is approximately 20% slower than that of the 3D experiments and the head growth rate is 3 times as large, Thorpe scales are 1.3-1.5 times as large, and the entrainment parameter is up to 2 times as large as those in the 3D experiments. The differences between 2D and 3D simulations are entirely due to internal factors associated with the truncation of the Navier-Stokes equations for 2D approximation.

  1. Coupled-channels density-matrix approach to low-energy nuclear collision dynamics: A technique for quantifying quantum decoherence effects on reaction observables

    SciTech Connect

    Diaz-Torres, Alexis

    2010-11-15

    The coupled-channels density-matrix technique for nuclear reaction dynamics, which is based on the Liouville-von Neumann equation with Lindblad dissipative terms, is developed with the inclusion of full angular momentum couplings. It allows a quantitative study of the role and importance of quantum decoherence in nuclear scattering. Formulas of asymptotic observables that can reveal effects of quantum decoherence are given. A method for extracting energy-resolved scattering information from the time-dependent density matrix is introduced. As an example, model calculations are carried out for the low-energy collision of the {sup 16}O projectile on the {sup 154}Sm target.

  2. Transient and stability analysis of large scale rotor-bearing system with strong nonlinear elements by the mode summation-transfer matrix method

    NASA Astrophysics Data System (ADS)

    Gu, Zhiping

    This paper extends Riccati transfer matrix method to the transient and stability analysis of large scale rotor-bearing systems with strong nonlinear elements, and proposes a mode summation-transfer matrix method, in which the field transfer matrix of a distributed mass uniform shaft segment is obtained with the aid of the idea of mode summation and Newmark beta formulation, and the Riccati transfer matrix method is adopted to stablize the boundary value problem of the nonlinear systems. In this investigation, the real nonlinearity of the strong nonlinear elements is considered, not linearized, and the advantages of the Riccati transfer matrix are retained. So, this method is especially applicable to analyze the transient response and stability of large-scale rotor-bear systems with strong nonlinear elements. One example, a single-spool rotating system with strong nonlinear elements, is given. The obtained results show that this method is superior to that of Gu and Chen (1990) in accuracy, stability, and economy.

  3. Exact tensor hypercontraction: a universal technique for the resolution of matrix elements of local finite-range N-body potentials in many-body quantum problems.

    PubMed

    Parrish, Robert M; Hohenstein, Edward G; Schunck, Nicolas F; Sherrill, C David; Martínez, Todd J

    2013-09-27

    Configuration-space matrix elements of N-body potentials arise naturally and ubiquitously in the Ritz-Galerkin solution of many-body quantum problems. For the common specialization of local, finite-range potentials, we develop the exact tensor hypercontraction method, which provides a quantized renormalization of the coordinate-space form of the N-body potential, allowing for a highly separable tensor factorization of the configuration-space matrix elements. This representation allows for substantial computational savings in chemical, atomic, and nuclear physics simulations, particularly with respect to difficult "exchangelike" contractions. PMID:24116775

  4. Nuclear transition matrix elements for Majoron-accompanied neutrinoless double-β decay within a projected-Hartree-Fock-Bogoliubov model

    NASA Astrophysics Data System (ADS)

    Rath, P. K.; Chandra, R.; Chaturvedi, K.; Lohani, P.; Raina, P. K.

    2016-02-01

    The model-dependent uncertainties in the nuclear transition matrix elements for the Majoron-accompanied neutrinoless double-β decay (0+→0+transition) of Zr,9694, 100Mo, Te,130128, and 150Nd isotopes are calculated by employing the projected-Hartree-Fock-Bogoliubov formalism with four different parametrizations of the pairing plus multipolar two-body interactions and three different parametrizations of the Jastrow short-range correlations. Uncertainties in the nuclear transition matrix elements turn out to be less than 15% and 21% for decays involving the emission of single and double Majorons, respectively.

  5. Search for a standard model Higgs boson produced in association with a top-quark pair and decaying to bottom quarks using a matrix element method

    DOE PAGES

    Khachatryan, Vardan

    2015-06-09

    A search for a standard model Higgs boson produced in association with a top-quark pair and decaying to bottom quarks is presented. Events with hadronic jets and one or two oppositely charged leptons are selected from a data sample corresponding to an integrated luminosity of 19.5fb-1 collected by the CMS experiment at the LHC in pp collisions at a centre-of-mass energy of 8TeV. In order to separate the signal from the larger tt¯ + jets background, this analysis uses a matrix element method that assigns a probability density value to each reconstructed event under signal or background hypotheses. The ratiomore » between the two values is used in a maximum likelihood fit to extract the signal yield. The results are presented in terms of the measured signal strength modifier, μ, relative to the standard model prediction for a Higgs boson mass of 125GeV. The observed (expected) exclusion limit at a 95 % confidence level is μ < 4.2 (3.3), corresponding to a best fit value μ^ = 1.2+1.6-1.5.« less

  6. Spectral diagnostics based on Doppler-broadened H{sub α} line shape in a single element of a matrix source

    SciTech Connect

    Iordanova, S.; Pashov, A.

    2015-04-08

    The study is on optical emission spectroscopy diagnostics of a single element of a matrix source of negative hydrogen ions. The method developed for description of the hydrogen atoms behaviour is based on analysis of the Balmer H{sub α} line profile, and it can be readily applied to various low pressure hydrogen discharges. The present observations reveal the existence of thermal as well as of non-thermal fast hydrogen atoms in the discharge. For processing of the experimental data a line shape model, which accounts for details of the plasma kinetics and the fine structure of the Balmer lines is developed. The fit of this model to the recorded at different experimental conditions line shapes results in the temperature of the thermal atoms, the mean energy of the fast atoms, the ratio between the densities of these two group of atoms and the relative populations of the fine structure components of the n = 3 hydrogen state. The present study indicates that the reactions leading to production of fast atoms and the process of energy exchange between thermal and fast atoms may be important for the correct modeling of the plasma kinetics.

  7. Search for a standard model Higgs boson produced in association with a top-quark pair and decaying to bottom quarks using a matrix element method

    SciTech Connect

    Khachatryan, Vardan

    2015-06-09

    A search for a standard model Higgs boson produced in association with a top-quark pair and decaying to bottom quarks is presented. Events with hadronic jets and one or two oppositely charged leptons are selected from a data sample corresponding to an integrated luminosity of 19.5fb-1 collected by the CMS experiment at the LHC in pp collisions at a centre-of-mass energy of 8TeV. In order to separate the signal from the larger tt¯ + jets background, this analysis uses a matrix element method that assigns a probability density value to each reconstructed event under signal or background hypotheses. The ratio between the two values is used in a maximum likelihood fit to extract the signal yield. The results are presented in terms of the measured signal strength modifier, μ, relative to the standard model prediction for a Higgs boson mass of 125GeV. The observed (expected) exclusion limit at a 95 % confidence level is μ < 4.2 (3.3), corresponding to a best fit value μ^ = 1.2+1.6-1.5.

  8. Novel approaches for correction against the soft matrix effects in the quantitative elemental imaging of human substantia nigra tissue using synchrotron X-ray fluorescence

    NASA Astrophysics Data System (ADS)

    Surowka, A. D.; Wrobel, P.; Marzec, M. M.; Adamek, D.; Szczerbowska-Boruchowska, M.

    2016-09-01

    The inherent structural heterogeneity of biological specimens poses a number of problems for analytical techniques to assess for the elemental composition of a sample, and this is the case with quantitative X-ray fluorescence (XRF). Differences in density along with any possible variation in thickness upon frequently used freeze drying of thin samples could influence the results of the quantification and therefore underlie one of the most critical matrix effects in XRF, often referred to as the mass thickness effect. In our study, we analyzed substantia nigra tissue samples of various thicknesses mounted onto silicon nitride membranes. The aim was to show up the variation in the mass thickness of the different substantia nigra tissue compartments: the neuromelanine pigmented neurons and neuropil could influence the final quantitative results. In that respect, the main goal was to derive several semi- and fully-quantitative methods to correct for the mass thickness effects using either a membrane Si transmission signal or the intensity of incoherently scattered primary X-ray radiation. Also, the pioneer topographic studies on dried substantia nigra tissue specimens demonstrated the drying procedure is accompanied by an around 80% reduction in the samples' thickness. The correction scheme is presented together with the semi-theoretical procedure developed to compute for the mass thickness for substantia nigra tissue structures, and the correction scheme's robustness is also presented.

  9. Full density-matrix numerical renormalization group calculation of impurity susceptibility and specific heat of the Anderson impurity model

    NASA Astrophysics Data System (ADS)

    Merker, L.; Weichselbaum, A.; Costi, T. A.

    2012-08-01

    Recent developments in the numerical renormalization group (NRG) allow the construction of the full density matrix (FDM) of quantum impurity models [see A. Weichselbaum and J. von Delft, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.99.076402 99, 076402 (2007)] by using the completeness of the eliminated states introduced by F. B. Anders and A. Schiller [F. B. Anders and A. Schiller, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.95.196801 95, 196801 (2005)]. While these developments prove particularly useful in the calculation of transient response and finite-temperature Green's functions of quantum impurity models, they may also be used to calculate thermodynamic properties. In this paper, we assess the FDM approach to thermodynamic properties by applying it to the Anderson impurity model. We compare the results for the susceptibility and specific heat to both the conventional approach within NRG and to exact Bethe ansatz results. We also point out a subtlety in the calculation of the susceptibility (in a uniform field) within the FDM approach. Finally, we show numerically that for the Anderson model, the susceptibilities in response to a local and a uniform magnetic field coincide in the wide-band limit, in accordance with the Clogston-Anderson compensation theorem.

  10. Effects of ultrasound on estradiol level, bone mineral density, bone biomechanics and matrix metalloproteinase-13 expression in ovariectomized rabbits

    PubMed Central

    XIA, LU; HE, HONGCHEN; GUO, HUA; QING, YUXI; HE, CHENG-QI

    2015-01-01

    The aim of the present study was to observe the effect of ultrasound (US) on estradiol level, bone mineral density (BMD), bone biomechanics and matrix metalloproteinase-13 (MMP-13) expression in ovariectomized (OVX) rabbits. A total of 28 virgin New Zealand white rabbits were randomly assigned into the following groups: Control (control group), ovariectomy (OVX group), ovariectomy with ultrasound therapy (US group) and ovariectomy with estrogen replacement therapy group (ERT group). At 8 weeks after ovariectomy, the US group received ultrasound treatment while the ERT group were orally treated with conjugated estrogens, and the control and OVX groups remained untreated. The estradiol level, BMD and bone biomechanics, cartilage histology and the MMP-13 expression were analyzed after the intervention. The results indicate that the US treatment increased estradiol level, BMD and bone biomechanical function. Furthermore, the US treatment appeared to improve the recovery of cartilage morphology and decreased the expression of MMP-13 in OVX models. Furthermore, the results suggest that 10 days of US therapy was sufficient to prevent the reduction of estradiol, BMD and bone biomechanical function, to protect osteoarthritis cartilage structure, and to reduce MMP-13 transcription and expression in OVX rabbits. Therefore, US treatment may be a potential treatment for postmenopausal osteoarthritis and osteoporosis. PMID:26622502

  11. Treating molecules in arbitrary spin states using the parametric two-electron reduced-density-matrix method

    NASA Astrophysics Data System (ADS)

    Schwerdtfeger, Christine A.; Mazziotti, David A.

    2012-07-01

    Minimizing the electronic energy with respect to a parameterized two-electron reduced density matrix (2-RDM) is known as a parametric variational 2-RDM method. The parametric 2-RDM method with the M 2-RDM parametrization [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], 10.1103/PhysRevLett.101.253002 is extended to treat molecules in arbitrary spin states. Like its singlet counterpart, the M parametric 2-RDM method for arbitrary spin states is derived using approximate N-representability conditions, which allow it to capture more correlation energy than coupled cluster with single and double excitations at a lower computational cost. We present energies, optimized bond lengths, potential energy curves, and occupation numbers for a set of molecules in a variety of spin states using the M and K parametric 2-RDM methods as well as several wavefunction methods. We show that the M parametric 2-RDM method can describe bond breaking of open-shell molecules like triplet {B_2} and singlet and triplet {OH^+} even in the presence of strong correlation. Finally, the computed 2-RDMs are shown to be nearly N-representable at both equilibrium and non-equilibrium geometries.

  12. Density-Matrix Calculations of the 1.5 T Citrate Signal Acquired with Volume-Localized STEAM Sequences

    NASA Astrophysics Data System (ADS)

    Mulkern, R. V.; Bowers, J. L.; Peled, S.; Williamson, D. S.

    1996-03-01

    Citrate detection and quantitation with proton spectroscopic methods are of current interest as potential tools in the diagnosis and staging of prostate cancer. Thestimulatedechoacquisitionmode (STEAM) sequence is a commonly used volume-localization method for detecting citrate signal. Since the1H citrate resonance at clinically available field strengths arises from a strongly coupled two-spin system, the 90° RF pulses and localizing gradients used in STEAM sequences result in a complicated dependence of signal intensity on timing intervals and gradient amplitudes. The density-matrix formalism has been applied to arrive at a general solution to this problem. Citrate-signal properties at 1.5 T for different gradient localization schemes are examined with the solution. Optimal interpulse delays, deleterious gradient balances, zero-quantum oscillations with mixing time, and a low-frequency, large-amplitude oscillation with echo time are identified for signals acquired with the standard disposition of gradients in STEAM. The generality of the solution also allows for an examination of nonstandard gradient disposition schemes for enhancing citrate signal and for quantifying the sensitivity of such approaches to both field inhomogeneities and off-resonance effects.

  13. Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method

    NASA Astrophysics Data System (ADS)

    DePrince, A. Eugene; Mazziotti, David A.

    2010-01-01

    The parametric variational two-electron reduced-density-matrix (2-RDM) method is applied to computing electronic correlation energies of medium-to-large molecular systems by exploiting the spatial locality of electron correlation within the framework of the cluster-in-molecule (CIM) approximation [S. Li et al., J. Comput. Chem. 23, 238 (2002); J. Chem. Phys. 125, 074109 (2006)]. The 2-RDMs of individual molecular fragments within a molecule are determined, and selected portions of these 2-RDMs are recombined to yield an accurate approximation to the correlation energy of the entire molecule. In addition to extending CIM to the parametric 2-RDM method, we (i) suggest a more systematic selection of atomic-orbital domains than that presented in previous CIM studies and (ii) generalize the CIM method for open-shell quantum systems. The resulting method is tested with a series of polyacetylene molecules, water clusters, and diazobenzene derivatives in minimal and nonminimal basis sets. Calculations show that the computational cost of the method scales linearly with system size. We also compute hydrogen-abstraction energies for a series of hydroxyurea derivatives. Abstraction of hydrogen from hydroxyurea is thought to be a key step in its treatment of sickle cell anemia; the design of hydroxyurea derivatives that oxidize more rapidly is one approach to devising more effective treatments.

  14. Transfer-matrix study of a hard-square lattice gas with two kinds of particles and density anomaly.

    PubMed

    Oliveira, Tiago J; Stilck, Jürgen F

    2015-09-01

    Using transfer matrix and finite-size scaling methods, we study the thermodynamic behavior of a lattice gas with two kinds of particles on the square lattice. Only excluded volume interactions are considered, so that the model is athermal. Large particles exclude the site they occupy and its four first neighbors, while small particles exclude only their site. Two thermodynamic phases are found: a disordered phase where large particles occupy both sublattices with the same probability and an ordered phase where one of the two sublattices is preferentially occupied by them. The transition between these phases is continuous at small concentrations of the small particles and discontinuous at larger concentrations, both transitions are separated by a tricritical point. Estimates of the central charge suggest that the critical line is in the Ising universality class, while the tricritical point has tricritical Ising (Blume-Emery-Griffiths) exponents. The isobaric curves of the total density as functions of the fugacity of small or large particles display a minimum in the disordered phase.

  15. Neutronic fuel element fabrication

    DOEpatents

    Korton, George

    2004-02-24

    This disclosure describes a method for metallurgically bonding a complete leak-tight enclosure to a matrix-type fuel element penetrated longitudinally by a multiplicity of coolant channels. Coolant tubes containing solid filler pins are disposed in the coolant channels. A leak-tight metal enclosure is then formed about the entire assembly of fuel matrix, coolant tubes and pins. The completely enclosed and sealed assembly is exposed to a high temperature and pressure gas environment to effect a metallurgical bond between all contacting surfaces therein. The ends of the assembly are then machined away to expose the pin ends which are chemically leached from the coolant tubes to leave the coolant tubes with internal coolant passageways. The invention described herein was made in the course of, or under, a contract with the U.S. Atomic Energy Commission. It relates generally to fuel elements for neutronic reactors and more particularly to a method for providing a leak-tight metal enclosure for a high-performance matrix-type fuel element penetrated longitudinally by a multiplicity of coolant tubes. The planned utilization of nuclear energy in high-performance, compact-propulsion and mobile power-generation systems has necessitated the development of fuel elements capable of operating at high power densities. High power densities in turn require fuel elements having high thermal conductivities and good fuel retention capabilities at high temperatures. A metal clad fuel element containing a ceramic phase of fuel intimately mixed with and bonded to a continuous refractory metal matrix has been found to satisfy the above requirements. Metal coolant tubes penetrate the matrix to afford internal cooling to the fuel element while providing positive fuel retention and containment of fission products generated within the fuel matrix. Metal header plates are bonded to the coolant tubes at each end of the fuel element and a metal cladding or can completes the fuel-matrix enclosure

  16. Block Lanczos density-matrix renormalization group method for general Anderson impurity models: Application to magnetic impurity problems in graphene

    NASA Astrophysics Data System (ADS)

    Shirakawa, Tomonori; Yunoki, Seiji

    2014-11-01

    We introduce a block Lanczos (BL) recursive technique to construct quasi-one-dimensional models, suitable for density-matrix renormalization group (DMRG) calculations, from single- as well as multiple-impurity Anderson models in any spatial dimensions. This new scheme, named BL-DMRG method, allows us to calculate not only local but also spatially dependent static and dynamical quantities of the ground state for general Anderson impurity models without losing elaborate geometrical information of the lattice. We show that the BL-DMRG method can be easily extended to treat a multiorbital Anderson impurity model where not only inter- and intraorbital Coulomb interactions but also Hund's coupling and pair hopping interactions are included. We also show that the symmetry adapted BL bases can be utilized, when it is appropriate, to reduce the computational cost. As a demonstration, we apply the BL-DMRG method to three different models for graphene with a structural defect and with a single hydrogen or fluorine absorbed, where a single Anderson impurity is coupled to conduction electrons in the honeycomb lattice. These models include (i) a single adatom on the honeycomb lattice, (ii) a substitutional impurity in the honeycomb lattice, and (iii) an effective model for a single carbon vacancy in graphene. Our analysis of the local dynamical magnetic susceptibility and the local density of states at the impurity site reveals that, for the particle-hole symmetric case at half-filling of electron density, the ground state of model (i) behaves as an isolated magnetic impurity with no Kondo screening, while the ground state of the other two models forms a spin-singlet state where the impurity moment is screened by the conduction electrons. We also calculate the real-space dependence of the spin-spin correlation functions between the impurity site and the conduction sites for these three models. Our results clearly show that, reflecting the presence or absence of unscreened

  17. Discontinuous Galerkin finite element method for solving population density functions of cortical pyramidal and thalamic neuronal populations.

    PubMed

    Huang, Chih-Hsu; Lin, Chou-Ching K; Ju, Ming-Shaung

    2015-02-01

    Compared with the Monte Carlo method, the population density method is efficient for modeling collective dynamics of neuronal populations in human brain. In this method, a population density function describes the probabilistic distribution of states of all neurons in the population and it is governed by a hyperbolic partial differential equation. In the past, the problem was mainly solved by using the finite difference method. In a previous study, a continuous Galerkin finite element method was found better than the finite difference method for solving the hyperbolic partial differential equation; however, the population density function often has discontinuity and both methods suffer from a numerical stability problem. The goal of this study is to improve the numerical stability of the solution using discontinuous Galerkin finite element method. To test the performance of the new approach, interaction of a population of cortical pyramidal neurons and a population of thalamic neurons was simulated. The numerical results showed good agreement between results of discontinuous Galerkin finite element and Monte Carlo methods. The convergence and accuracy of the solutions are excellent. The numerical stability problem could be resolved using the discontinuous Galerkin finite element method which has total-variation-diminishing property. The efficient approach will be employed to simulate the electroencephalogram or dynamics of thalamocortical network which involves three populations, namely, thalamic reticular neurons, thalamocortical neurons and cortical pyramidal neurons.

  18. Coherent nonlinear optical studies of elementary processes in biological complexes: diagrammatic techniques based on the wave function versus the density matrix

    PubMed Central

    Biggs, Jason D.; Voll, Judith A.; Mukamel, Shaul

    2012-01-01

    Two types of diagrammatic approaches for the design and simulation of nonlinear optical experiments (closed-time path loops based on the wave function and double-sided Feynman diagrams for the density matrix) are presented and compared. We give guidelines for the assignment of relevant pathways and provide rules for the interpretation of existing nonlinear experiments in carotenoids. PMID:22753822

  19. Determination of Oriented Strandboard properties from a three-dimensional density distribution using the finite element method

    NASA Astrophysics Data System (ADS)

    Tackie, Alan Derek Nii

    Computer modeling of Oriented Strand Board (OSB) properties has gained widespread attention with numerous models created to better understand OBS behavior. Recent models allow researchers to observe multiple variables such as changes in moisture content, density and resin effects on panel performance. Thickness-swell variation influences panel durability and often has adverse effects on a structural panel's bending stiffness. The prediction of out-of-plane swell under changing moisture conditions was, therefore, the essence for developing a model in this research. The finite element model accounted for both vertical and horizontal density variations, the three-dimensional (3D) density variation of the board. The density variation, resulting from manufacturing processes, affects the uniformity of thickness-swell in OSB and is often exacerbated by continuous sorption of moisture that leads to potentially damaging internal stresses in the panel. The overall thickness-swell (the cumulative swell from non-uniform horizontal density profile, panel swell from free water, and spring-back from panel compression) was addressed through the finite element model in this research. The pursued goals in this study were, first and foremost, the development of a robust and comprehensive finite element model which integrated several component studies to investigate the effects of moisture variation on the out-of-plane thickness-swell of OSB panels, and second, the extension of the developed model to predict panel stiffness. It is hoped that this paper will encourage researchers to adopt the 3D density distribution approach as a viable approach to analyzing the physical and mechanical properties of OSB.

  20. Physical properties of the 6d-series elements from density functional theory: Close similarity to lighter transition metals

    NASA Astrophysics Data System (ADS)

    Gyanchandani, Jyoti; Sikka, S. K.

    2011-05-01

    We have calculated some of the physical properties of the recently discovered 6d elements by density functional theory. Comparison with those of the 5d metals shows that there is a close analogy for the crystal structures, for parabolic variation of equilibrium atomic volumes and bulk moduli, and an almost linearly increasing behavior of the pressure derivative of the bulk modulus across the 6d series. The Friedel model that is used to explain these trends for homologous series also holds for 6d metals. These elements also seem to be placed correctly in the Periodic Table.

  1. Determinations of the matrix element V(ub) from inclusive semileptonic B decays with reduced model dependency

    NASA Astrophysics Data System (ADS)

    Hill, Edward J.

    This thesis presents several measurements of the CKM quark mixing matrix element |Vub| with reduced theoretical model dependency. The data sample for these results consists of about 90 million Upsilon(4 S) → BB¯ decays collected between 1999 and 2002 with the BABAR detector at the PEP-II asymmetric-energy e+e- collider, located at the Stanford Linear Accelerator Center. The determinations of | Vub| are performed by measuring the invariant hadronic mass spectrum from inclusive semileptonic B meson decays recoiling from a fully reconstructed B meson decaying hadronically. In one method, the partial rate extracted from the charmless semileptonic hadronic mass spectrum below 1.67 GeV/c2 is combined with a weighted integral over the endpoint of the photon energy spectrum from b → sgamma decays and the result |Vub| = (4.43 +/- 0.38stat +/- 0.25syst +/- 0.28theo ) x 10-3 is obtained. In a second method, the charmless hadronic mass spectrum is measured up to 2.50 GeV/c 2, corresponding to 96.5% of the simulated hadronic mass spectrum. The charmless semileptonic branching fraction is deduced from this measurement and results in B (B¯ → Xuℓ n¯ ) = (1.64 +/- 0.60stat +/- 0.25 syst) x 10-3 which yields |V ub| = (3.84 +/- 0.70stat +/- 0.30syst +/- 0.19theo) x 10-3.

  2. Matrix attachment region elements have small and variable effects on transgene expression and stability in field-grown Populus.

    PubMed

    Li, Jingyi; Brunner, Amy M; Meilan, Richard; Strauss, Steven H

    2008-12-01

    Matrix attachment regions (MARs) are thought to buffer transgenes from the influence of surrounding chromosomal sequences, and therefore to reduce transgene silencing and variation in expression. The statistical properties of more than 400 independent transgenic events produced in Populus, with and without flanking MAR elements from the tobacco root gene RB7, were analysed. The expression of two reporter genes in two poplar clones during three phases of vegetative growth, and the association of T-DNA characteristics with expression, was examined. It was found that MARs did not show a consistent effect on transgene expression levels; they had no effect on the green fluorescent protein (GFP) reporter gene, but reduced expression in the Basta resistance (BAR) reporter gene by 23%. The presence of MARs reduced expression variability within transformant populations, apparently by reducing the number of silenced or weakly expressing events. Transgene expression was highly stable over vegetative growth cycles that spanned 3 years of growth in the glasshouse and field, but MARs showed no association with the strength of correlations in expression over the years. Nonetheless, MARs increased the correlation in expression between a p35S::GFP and prbcS::BAR transgene linked on the same vector, but the effect was small and varied between the years. The presence of MARs had no effect on the transgene copy number, but was positively associated with T-DNA truncations, as well as with the formation of direct over inverted repeats at the same chromosomal locus. PMID:19548343

  3. A measurement of the top quark mass in 1.96 TeV proton-antiproton collisions using a novel matrix element method

    SciTech Connect

    Freeman, John C

    2007-01-01

    A measurement of the top quark mass in t$\\bar{t}$ → l + jets candidate events, obtained from p$\\bar{p}$ collisions at √s = 1.96 TeV at the Fermilab Tevatron using the CDF II detector, is presented. The measurement approach is that of a matrix element method. For each candidate event, a two dimensional likelihood is calculated in the top pole mass and a constant scale factor, 'JES', where JES multiplies the input particle jet momenta and is designed to account for the systematic uncertainty of the jet momentum reconstruction. As with all matrix elements techniques, the method involves an integration using the Standard Model matrix element for tt production and decay. however, the technique presented is unique in that the matrix element is modified to compensate for kinematic assumptions which are made to reduce computation time. Background events are dealt with through use of an event observable which distinguishes signal from background, as well as through a cut on the value of an event's maximum likelihood. Results are based on a 955 pb-1 data sample, using events with a high-pT lepton and exactly four high-energy jets, at least one of which is tagged as coming from a b quark; 149 events pass all the selection requirements. They find Mmeas = 169.8 ± 2.3(stat.) ± 1.4(syst.) GeV/c2.

  4. A Measurement of the Top Quark Mass in 1.96 TeV Proton-Antiproton Collisions Using a Novel Matrix Element Method

    SciTech Connect

    Freeman, John

    2007-01-01

    A measurement of the top quark mass in t$\\bar{t}$ → l + jets candidate events, obtained from p$\\bar{p}$ collisions at √s = 1.96 TeV at the Fermilab Tevatron using the CDF II detector, is presented. The measurement approach is that of a matrix element method. For each candidate event, a two dimensional likelihood is calculated in the top pole mass and a constant scale factor, 'JES', where JES multiplies the input particle jet momenta and is designed to account for the systematic uncertainty of the jet momentum reconstruction. As with all matrix element techniques, the method involves an integration using the Standard Model matrix element for t$\\bar{t}$ production and decay. However, the technique presented is unique in that the matrix element is modified to compensate for kinematic assumptions which are made to reduce computation time. Background events are dealt with through use of an event observable which distinguishes signal from background, as well as through a cut on the value of an event's maximum likelihood. Results are based on a 955 pb-1 data sample, using events with a high-pT lepton and exactly four high-energy jets, at least one of which is tagged as coming from a b quark; 149 events pass all the selection requirements. They find Mmeas = 169.8 ± 2.3(stat.) ± 1.4(syst.) GeV/c2.

  5. Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix.

    PubMed

    Miller, William H; Cotton, Stephen J

    2016-08-28

    It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory-e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer values of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states-and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements. PMID:27586896

  6. Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix.

    PubMed

    Miller, William H; Cotton, Stephen J

    2016-08-28

    It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory-e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer values of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states-and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.

  7. Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix

    NASA Astrophysics Data System (ADS)

    Miller, William H.; Cotton, Stephen J.

    2016-08-01

    It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory—e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer values of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states—and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.

  8. Density-matrix theory for the ground state of spin-compensated harmonically confined two-electron model atoms with general interparticle repulsion

    NASA Astrophysics Data System (ADS)

    Akbari, Ali; March, Norman H.; Rubio, Angel

    2009-09-01

    For model two-electron atoms with harmonic confinement, the correlated first-order density matrix can be expressed in terms of the relative motion wave function ΨR(r) . Here we demonstrate that the probability density P(r) associated with this wave function is directly related to the x-ray scattering factor f(G) . This latter quantity, in turn, is determined by the ground-state electron density n(r) . The Euler-Lagrange equation of the resulting density-matrix theory is thereby shown to take the form of a third-order integro-differential equation for n(r) in which the probability density P(r)=ΨR2(r) also appears. For two specific choices of the interaction between the two fermions under consideration, the above integro-differential equation derived here is shown to lead back to known linear homogeneous differential equations for the electron density. Finally, it is emphasized that specific equations summarized here will apply directly to theoretical study of the nonrelativistic ground-state electron density n(r,Z) in the He-like ions with atomic number Z .

  9. Individual density-elasticity relationships improve accuracy of subject-specific finite element models of human femurs.

    PubMed

    Eberle, Sebastian; Göttlinger, Michael; Augat, Peter

    2013-09-01

    In a previous study on subject-specific finite-element-models, we found that appropriate density-elasticity relationships to compute the mechanical behavior of femurs seem to be subject-specific. The purpose of this study was to test the hypothesis that the predictive error of a cohort of subject-specific finite element-models is lower with subject-specific density-elasticity relationships than with a cohort-specific density-elasticity relationship. Finite-element-analysis and inverse optimization based on response surface methodology were employed to test the hypothesis. Subject-specific FE-models of 17 human femurs and corresponding experimental data from biomechanical tests were taken from a previous study. A power function for the relation between radiological bone density and elastic modulus was set up with the optimization variables a and b: E(MPa)=aρqCT(b)(gK2HPO4/cm(3)). The goal of the optimization was to minimize the root-mean-square error in percent (RMSE%) between computational and experimental results. A Wilcoxon test (p=0.05) was performed on all absolute relative errors between the two groups (subject-specific functions vs. cohort-specific function). The subject-specific functions resulted in a 6% lower overall prediction error and a 6% lower RMSE% than the cohort-specific function (p<0.001). The determined subject-specific relations were mostly linear, with variable a ranging from 9307 to 15673 and variable b ranging from 0.68 to 1.40. For the cohort-specific relation, the following power law was obtained: E(MPa)=12486ρqCT(1.16)(gK2HPO4/cm(3)). We conclude that individual density-elasticity relationships improve the accuracy of subject-specific finite element models. Future subject-specific finite-element-analyses of bones should include the individuality of the elastic properties by a stochastic density-elasticity relationship with mean and standard deviation of a and b.

  10. A novel gastro-floating multiparticulate system for dipyridamole (DIP) based on a porous and low-density matrix core: in vitro and in vivo evaluation.

    PubMed

    Li, Zhao; Xu, Heming; Li, Shujuan; Li, Qijun; Zhang, Wenji; Ye, Tiantian; Yang, Xinggang; Pan, Weisan

    2014-01-30

    The study was aimed to develop a novel gastro-floating multiparticulate system based on a porous and low-density matrix core with excellent floatability. The gastro-floating pellets (GFP) were composed of a porous matrix core, a drug loaded layer (DIP and HPMC), a sub-coating layer (HPMC) and a retarding layer (Eudragit(®) NE 30D). The porous matrix cores were evaluated in specific. EC was chosen as the matrix membrane for its rigidity and minimal expansion to large extent. The porous matrix core was achieved by the complete release of the bulk water soluble excipient from the EC coated beads, and mannitol was selected as the optimal water soluble excipient. SEM photomicrographs confirmed the structure of porous matrix cores. The compositions of GFP were investigated and optimized by orthogonal array design. The optimized formulation could sustain the drug release for 12h and float on the dissolution medium for at least 12h without lag time to float. The pharmacokinetic study was conducted in beagle dogs, and the relative bioavailability of the test preparation was 193.11±3.43%. In conclusion, the novel gastro-floating pellets can be developed as a promising approach for the gastro-retentive drug delivery systems. PMID:24368104

  11. A novel gastro-floating multiparticulate system for dipyridamole (DIP) based on a porous and low-density matrix core: in vitro and in vivo evaluation.

    PubMed

    Li, Zhao; Xu, Heming; Li, Shujuan; Li, Qijun; Zhang, Wenji; Ye, Tiantian; Yang, Xinggang; Pan, Weisan

    2014-01-30

    The study was aimed to develop a novel gastro-floating multiparticulate system based on a porous and low-density matrix core with excellent floatability. The gastro-floating pellets (GFP) were composed of a porous matrix core, a drug loaded layer (DIP and HPMC), a sub-coating layer (HPMC) and a retarding layer (Eudragit(®) NE 30D). The porous matrix cores were evaluated in specific. EC was chosen as the matrix membrane for its rigidity and minimal expansion to large extent. The porous matrix core was achieved by the complete release of the bulk water soluble excipient from the EC coated beads, and mannitol was selected as the optimal water soluble excipient. SEM photomicrographs confirmed the structure of porous matrix cores. The compositions of GFP were investigated and optimized by orthogonal array design. The optimized formulation could sustain the drug release for 12h and float on the dissolution medium for at least 12h without lag time to float. The pharmacokinetic study was conducted in beagle dogs, and the relative bioavailability of the test preparation was 193.11±3.43%. In conclusion, the novel gastro-floating pellets can be developed as a promising approach for the gastro-retentive drug delivery systems.

  12. Achieving Finite Element Mesh Quality via Optimization of the Jacobian Matrix Norm and Associated Quantities, Part II - A Framework for Volume Mesh Optimization and the Condition Number of the Jacobian Matrix

    SciTech Connect

    Knupp, P.M.

    1999-03-26

    Three-dimensional unstructured tetrahedral and hexahedral finite element mesh optimization is studied from a theoretical perspective and by computer experiments to determine what objective functions are most effective in attaining valid, high quality meshes. The approach uses matrices and matrix norms to extend the work in Part I to build suitable 3D objective functions. Because certain matrix norm identities which hold for 2 x 2 matrices do not hold for 3 x 3 matrices. significant differences arise between surface and volume mesh optimization objective functions. It is shown, for example, that the equivalence in two-dimensions of the Smoothness and Condition Number of the Jacobian matrix objective functions does not extend to three dimensions and further. that the equivalence of the Oddy and Condition Number of the Metric Tensor objective functions in two-dimensions also fails to extend to three-dimensions. Matrix norm identities are used to systematically construct dimensionally homogeneous groups of objective functions. The concept of an ideal minimizing matrix is introduced for both hexahedral and tetrahedral elements. Non-dimensional objective functions having barriers are emphasized as the most logical choice for mesh optimization. The performance of a number of objective functions in improving mesh quality was assessed on a suite of realistic test problems, focusing particularly on all-hexahedral ''whisker-weaved'' meshes. Performance is investigated on both structured and unstructured meshes and on both hexahedral and tetrahedral meshes. Although several objective functions are competitive, the condition number objective function is particularly attractive. The objective functions are closely related to mesh quality measures. To illustrate, it is shown that the condition number metric can be viewed as a new tetrahedral element quality measure.

  13. Positive Matrix Factorization of hourly size-segregated PM elemental concentration at a street canyon: effect of street cleaning

    NASA Astrophysics Data System (ADS)

    Amato, Fulvio; Nava, Silvia; Lucarelli, Franco; Querol, Xavier; Alastuey, Andrés.

    2010-05-01

    Despite the high environmental and health burden of road dust emissions in urban environments, there is still a dearth of knowledge on the effectiveness of some possible remediation measures such as street cleaning activities. As a consequence of the recent notification from the EU commission for the exceedances of PM limit values (1999/30/EC), several EU countries (Austria, Germany and UK among others) have introduced street cleaning as one of the main measures to be taken in order to meet these limits in the next future. Nevertheless, the effectiveness of street cleaning is still far from being definitively determined since only few tests have been carried out so far and with very different local conditions. An intensive campaign was carried out during spring 2009 in the city centre of Barcelona (NE of Spain) by means of the application of innovative techniques: i) the hourly elemental composition of size segregated PM was used to investigate short term variability of specific tracers of road dust resuspension; ii) a Positive Matrix Factorization was applied in order to identify the daily pattern of each PM source. Hourly elemental concentrations were obtained by a two-stage streaker sampler, where particles are separated on different stages: an impactor deposits the aerosol coarse fraction (aerodynamic diameter between 2.5-10 µm) on a Kapton foil while the fine fraction (<2.5 µm) is collected on a Nuclepore filter having 0.4 µm pores. The two collecting plates (Kapton and Nuclepore) are paired on a cartridge which rotates at constant speed for a week: this produces a circular continuous deposition of particulate matter (streak) on both stages. Totally 349 samples were collected onto three pairs of stages and analyzed by Proton Induced X-Ray Emission (PIXE) external beam facility in Florence, based on a Van de Graaff accelerator. This facility has been used several times in the past for aerosol studies. A Positive Matrix Factorization (PMF) model was applied

  14. Increasing the modal density in plates for mono-element focusing in air.

    PubMed

    Etaix, Nicolas; Dubois, Jerôme; Fink, Mathias; Ing, Ros-Kiri

    2013-08-01

    Acoustic focusing experiments usually require large arrays of transducers. It has been shown by Etaix et al. [J. Acoust. Soc. Am. 131, 395-399 (2012)] that the use of a cavity allows reducing this number of transducers. This paper presents experiments with Duralumin plates (the cavities) containing scatterers to improve the contrast of focusing. The use of a scatterer array in the plate allows increasing the modal density at given frequencies. The scatterers used are membranes and buttons that are manufactured in Duralumin plates. Their resonances are studied both experimentally and numerically. Such scatterers present the advantage of having a tunable frequency resonance, which allows controlling the frequencies at which the modal density increases. The dispersion relations of plates with scatterer array show high modal density at given frequencies. Finally acoustic focusing experiments in air, using these plates, are compared to the ones of simple duralumin plates demonstrating the improvement of contrast. Acoustic source localization is also realized using these plates.

  15. Finite Element approach for Density Functional Theory calculations on locally refined meshes

    SciTech Connect

    Fattebert, J; Hornung, R D; Wissink, A M

    2007-02-23

    We present a quadratic Finite Element approach to discretize the Kohn-Sham equations on structured non-uniform meshes. A multigrid FAC preconditioner is proposed to iteratively solve the equations by an accelerated steepest descent scheme. The method was implemented using SAMRAI, a parallel software infrastructure for general AMR applications. Examples of applications to small nanoclusters calculations are presented.

  16. Finite Elements approach for Density Functional Theory calculations on locally refined meshes

    SciTech Connect

    Fattebert, J; Hornung, R D; Wissink, A M

    2006-03-27

    We present a quadratic Finite Elements approach to discretize the Kohn-Sham equations on structured non-uniform meshes. A multigrid FAC preconditioner is proposed to iteratively solve the equations by an accelerated steepest descent scheme. The method was implemented using SAMRAI, a parallel software infrastructure for general AMR applications. Examples of applications to small nanoclusters calculations are presented.

  17. Methods for directly determining the two-electron reduced density matrix with applications to quantum phase transitions and chemical reactions

    NASA Astrophysics Data System (ADS)

    Schwerdtfeger, Christine Ann

    An N-particle system can be described without approximation using a two-particle reduced density matrix (2-RDM) if the particles are indistinguishable and interact pairwise. If a 2-RDM is determined without using an N-particle wavefunction, the computational advantage of using a two-particle representation is realized. Directly minimizing the energy as a functional of the 2-RDM, however, does not yield a 2-RDM that describes an N -particle system (N-representable). In this thesis we discuss two approaches for determining approximately N-representable 2-RDMS without using wavefunctions. In the first approach, known as the variational 2-RDM method, we minimize the energy as a function of the 2-RDM while explicitly enforcing a subset of N-representability conditions on the 2-RDM to obtain a lower bound to the exact energy. We apply this approach to the strongly correlated quantum phase transition in the 1D transverse Ising model and demonstrate that compared to the exact solution, the variational 2-RDM method provides an accurate description of the Ising lattice and is an alternative tool for locating a quantum phase transition using only the ground electronic state. The second approach used in this work is the parametric 2-RDM method. The 2-RDM is parameterized using a reference 2-RDM and a subset of N-representability conditions. We apply the method to several isomerization reactions including those of oxywater, ammonia oxide, carbonic acid and diazene. Results obtained using the parametric 2-RDM method reproduce experimental results in predicting the equilibrium ratio of cis- to trans-carbonic acid isomers and describe the multireference transition state in the isomerization of diazene as well as multireference wavefunction methods. We extend the 2-RDM parameterization to describe electronic systems in arbitrary spin states and demonstrate similar accuracy at equilibrium and nonequilibrium geometries as was seen in describing singlet electronic states. Lastly, we

  18. A general non-Abelian density matrix renormalization group algorithm with application to the C{sub 2} dimer

    SciTech Connect

    Sharma, Sandeep

    2015-01-14

    We extend our previous work [S. Sharma and G. K.-L. Chan, J. Chem. Phys. 136, 124121 (2012)], which described a spin-adapted (SU(2) symmetry) density matrix renormalization group algorithm, to additionally utilize general non-Abelian point group symmetries. A key strength of the present formulation is that the requisite tensor operators are not hard-coded for each symmetry group, but are instead generated on the fly using the appropriate Clebsch-Gordan coefficients. This allows our single implementation to easily enable (or disable) any non-Abelian point group symmetry (including SU(2) spin symmetry). We use our implementation to compute the ground state potential energy curve of the C{sub 2} dimer in the cc-pVQZ basis set (with a frozen-core), corresponding to a Hilbert space dimension of 10{sup 12} many-body states. While our calculated energy lies within the 0.3 mE{sub h} error bound of previous initiator full configuration interaction quantum Monte Carlo and correlation energy extrapolation by intrinsic scaling calculations, our estimated residual error is only 0.01 mE{sub h}, much more accurate than these previous estimates. Due to the additional efficiency afforded by the algorithm, the excitation energies (T{sub e}) of eight lowest lying excited states: a{sup 3}Π{sub u}, b{sup 3}Σ{sub g}{sup −}, A{sup 1}Π{sub u}, c{sup 3}Σ{sub u}{sup +}, B{sup 1}Δ{sub g}, B{sup ′1}Σ{sub g}{sup +}, d{sup 3}Π{sub g}, and C{sup 1}Π{sub g} are calculated, which agree with experimentally derived values to better than 0.06 eV. In addition, we also compute the potential energy curves of twelve states: the three lowest levels for each of the irreducible representations {sup 1}Σ{sub g}{sup +}, {sup 1}Σ{sub u}{sup +}, {sup 1}Σ{sub g}{sup −}, and {sup 1}Σ{sub u}{sup −}, to an estimated accuracy of 0.1 mE{sub h} of the exact result in this basis.

  19. Convex-set description of quantum phase transitions in the transverse Ising model using reduced-density-matrix theory.

    PubMed

    Schwerdtfeger, Christine A; Mazziotti, David A

    2009-06-14

    Quantum phase transitions in N-particle systems can be identified and characterized by the movement of the two-particle reduced density matrix (2-RDM) along the boundary of its N-representable convex set as a function of the Hamiltonian parameter controlling the phase transition [G. Gidofalvi and D. A. Mazziotti, Phys. Rev. A 74, 012501 (2006)]. For the one-dimensional transverse Ising model quantum phase transitions as well as their finite-lattice analogs are computed and characterized by the 2-RDM movement with respect to the transverse magnetic field strength g. The definition of a 2-RDM "speed" quantifies the movement of the 2-RDM per unit of g, which reaches its maximum at the critical point of the phase transition. For the infinite lattice the convex set of 2-RDMs and the 2-RDM speed are computed from the exact solution of the 2-RDM in the thermodynamic limit of infinite N [P. Pfeuty, Ann. Phys. 57, 79 (1970)]. For the finite lattices we compute the 2-RDM convex set and its speed by the variational 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004)] in which approximate ground-state 2-RDMs are calculated without N-particle wave functions by using constraints, known as N-representability conditions, to restrict the 2-RDMs to represent quantum system of N fermions. Advantages of the method include: (i) rigorous lower bounds on the ground-state energies, (ii) polynomial scaling of the calculation with N, and (iii) independence of the N-representability conditions from a reference wave function, which enables the modeling of multiple quantum phases. Comparing the 2-RDM convex sets for the finite- and infinite-site lattices reveals that the variational 2-RDM method accurately captures the shape of the convex set and the signature of the phase transition in the 2-RDM movement. From the 2-RDM all one- and two-particle expectation values (or order parameters) of the quantum Ising model can also be computed including the pair correlation function, which

  20. A recursion relation for matrix elements of the quantum bouncer. Comment on "A quantum bouncing ball," by Julio Gea-Banacloche [Am. J. Phys. 67 (9), 776-782 (1999)

    NASA Astrophysics Data System (ADS)

    Goodmanson, David M.

    2000-09-01

    This paper describes a recursion relation for matrix elements of the quantum bouncer. The relation provides an exact expression for the normalization integral, and allows recursive calculation of matrix elements of the form , where z is the spatial coordinate and |m>,|n> are quantum bouncer eigenstates.

  1. Bone mineral (31)P and matrix-bound water densities measured by solid-state (31)P and (1)H MRI.

    PubMed

    Seifert, Alan C; Li, Cheng; Rajapakse, Chamith S; Bashoor-Zadeh, Mahdieh; Bhagat, Yusuf A; Wright, Alexander C; Zemel, Babette S; Zavaliangos, Antonios; Wehrli, Felix W

    2014-07-01

    Bone is a composite material consisting of mineral and hydrated collagen fractions. MRI of bone is challenging because of extremely short transverse relaxation times, but solid-state imaging sequences exist that can acquire the short-lived signal from bone tissue. Previous work to quantify bone density via MRI used powerful experimental scanners. This work seeks to establish the feasibility of MRI-based measurement on clinical scanners of bone mineral and collagen-bound water densities, the latter as a surrogate of matrix density, and to examine the associations of these parameters with porosity and donors' age. Mineral and matrix-bound water images of reference phantoms and cortical bone from 16 human donors, aged 27-97 years, were acquired by zero-echo-time 31-phosphorus ((31)P) and 1-hydrogen ((1)H) MRI on whole body 7T and 3T scanners, respectively. Images were corrected for relaxation and RF inhomogeneity to obtain density maps. Cortical porosity was measured by micro-computed tomography (μCT), and apparent mineral density by peripheral quantitative CT (pQCT). MRI-derived densities were compared to X-ray-based measurements by least-squares regression. Mean bone mineral (31)P density was 6.74 ± 1.22 mol/l (corresponding to 1129 ± 204 mg/cc mineral), and mean bound water (1)H density was 31.3 ± 4.2 mol/l (corresponding to 28.3 ± 3.7 %v/v). Both (31)P and bound water (BW) densities were correlated negatively with porosity ((31)P: R(2) = 0.32, p < 0.005; BW: R(2) = 0.63, p < 0.0005) and age ((31)P: R(2) = 0.39, p < 0.05; BW: R(2) = 0.70, p < 0.0001), and positively with pQCT density ((31)P: R(2) = 0.46, p < 0.05; BW: R(2) = 0.50, p < 0.005). In contrast, the bone mineralization ratio (expressed here as the ratio of (31)P density to bound water density), which is proportional to true bone mineralization, was found to be uncorrelated with porosity, age or pQCT density. This work establishes the feasibility of image-based quantification of bone mineral and bound

  2. Structural Health Monitoring Using High-Density Fiber Optic Strain Sensor and Inverse Finite Element Methods

    NASA Technical Reports Server (NTRS)

    Vazquez, Sixto L.; Tessler, Alexander; Quach, Cuong C.; Cooper, Eric G.; Parks, Jeffrey; Spangler, Jan L.

    2005-01-01

    In an effort to mitigate accidents due to system and component failure, NASA s Aviation Safety has partnered with industry, academia, and other governmental organizations to develop real-time, on-board monitoring capabilities and system performance models for early detection of airframe structure degradation. NASA Langley is investigating a structural health monitoring capability that uses a distributed fiber optic strain system and an inverse finite element method for measuring and modeling structural deformations. This report describes the constituent systems that enable this structural monitoring function and discusses results from laboratory tests using the fiber strain sensor system and the inverse finite element method to demonstrate structural deformation estimation on an instrumented test article

  3. Effect of carbide size, area, density on rolling-element fatigue

    NASA Technical Reports Server (NTRS)

    Chevalier, J. L.; Zaretsky, E. V.

    1972-01-01

    A carbide parameter that can be used to predict rolling element fatigue life was developed.The parameter is based on a statistical life analysis and incorporates the total number of particles per unit area, particle size, and percent carbide area. These were determined from quantimet image analyzing computer examinations of random samples selected from eight lots of material previously tested in rolling fatigue. The carbide parameter is independent of chemical composition, heat treatment, and hardening mechanism of the materials investigated.

  4. All-electron Kohn–Sham density functional theory on hierarchic finite element spaces

    SciTech Connect

    Schauer, Volker; Linder, Christian

    2013-10-01

    In this work, a real space formulation of the Kohn–Sham equations is developed, making use of the hierarchy of finite element spaces from different polynomial order. The focus is laid on all-electron calculations, having the highest requirement onto the basis set, which must be able to represent the orthogonal eigenfunctions as well as the electrostatic potential. A careful numerical analysis is performed, which points out the numerical intricacies originating from the singularity of the nuclei and the necessity for approximations in the numerical setting, with the ambition to enable solutions within a predefined accuracy. In this context the influence of counter-charges in the Poisson equation, the requirement of a finite domain size, numerical quadratures and the mesh refinement are examined as well as the representation of the electrostatic potential in a high order finite element space. The performance and accuracy of the method is demonstrated in computations on noble gases. In addition the finite element basis proves its flexibility in the calculation of the bond-length as well as the dipole moment of the carbon monoxide molecule.

  5. Influence of Regional Difference in Bone Mineral Density on Hip Fracture Site in Elderly Females by Finite Element Analysis.

    PubMed

    Lin, Z L; Li, P F; Pang, Z H; Zheng, X H; Huang, F; Xu, H H; Li, Q L

    2015-11-01

    Hip fracture is a kind of osteoporotic fractures in elderly patients. Its important monitoring indicator is to measure bone mineral density (BMD) using DXA. The stress characteristics and material distribution in different parts of the bones can be well simulated by three-dimensional finite element analysis. Our previous studies have demonstrated a linear positive correlation between clinical BMD and the density of three-dimensional finite element model of the femur. However, the correlation between the density variation between intertrochanteric region and collum femoris region of the model and the fracture site has not been studied yet. The present study intends to investigate whether the regional difference in the density of three-dimensional finite element model of the femur can be used to predict hip fracture site in elderly females. The CT data of both hip joints were collected from 16 cases of elderly female patients with hip fractures. Mimics 15.01 software was used to reconstruct the model of proximal femur on the healthy side. Ten kinds of material properties were assigned. In Abaqus 6.12 software, the collum femoris region and intertrochanteric region were, respectively, drawn for calculating the corresponding regional density of the model, followed by prediction of hip fracture site and final comparison with factual fracture site. The intertrochanteric region/collum femoris region density was [(1.20 ± 0.02) × 10(6)] on the fracture site and [(1.22 ± 0.03) × 10(6)] on the non-fracture site, and the difference was statistically significant (P = 0.03). Among 16 established models of proximal femur on the healthy side, 14 models were consistent with the actual fracture sites, one model was inconsistent, and one model was unpredictable, with the coincidence rate of 87.5 %. The intertrochanteric region or collum femoris region with lower BMD is more prone to hip fracture of the type on the corresponding site. PMID:27352330

  6. High energy density rechargeable magnesium battery using earth-abundant and non-toxic elements.

    PubMed

    Orikasa, Yuki; Masese, Titus; Koyama, Yukinori; Mori, Takuya; Hattori, Masashi; Yamamoto, Kentaro; Okado, Tetsuya; Huang, Zhen-Dong; Minato, Taketoshi; Tassel, Cédric; Kim, Jungeun; Kobayashi, Yoji; Abe, Takeshi; Kageyama, Hiroshi; Uchimoto, Yoshiharu

    2014-07-11

    Rechargeable magnesium batteries are poised to be viable candidates for large-scale energy storage devices in smart grid communities and electric vehicles. However, the energy density of previously proposed rechargeable magnesium batteries is low, limited mainly by the cathode materials. Here, we present new design approaches for the cathode in order to realize a high-energy-density rechargeable magnesium battery system. Ion-exchanged MgFeSiO4 demonstrates a high reversible capacity exceeding 300 Ah · g(-1) at a voltage of approximately 2.4 V vs. Mg. Further, the electronic and crystal structure of ion-exchanged MgFeSiO4 changes during the charging and discharging processes, which demonstrates the (de)insertion of magnesium in the host structure. The combination of ion-exchanged MgFeSiO4 with a magnesium bis(trifluoromethylsulfonyl)imide-triglyme electrolyte system proposed in this work provides a low-cost and practical rechargeable magnesium battery with high energy density, free from corrosion and safety problems.

  7. Nuclear-structure dependence of O (. alpha. ) corrections to Fermi decays and the value of the Kobayashi-Maskawa matrix element V sub ud

    SciTech Connect

    Jaus, W.; Rasche, G. )

    1990-01-01

    We calculate nuclear-structure corrections to the {ital ft} values of the eight accurately measured superallowed {beta}{sup +} decays. The statistical fit for the average {ital ft} value is very good. The resulting new value for the matrix element of the Kobayashi-Maskawa (KM) matrix is {vert bar}{ital V}{sub {ital ud}}{vert bar}=0.9735(5). The error in {vert bar}{ital V}{sub {ital ud}}{vert bar} has thus been reduced by 50%. Combining this value for {vert bar}{ital V}{sub {ital ud}}{vert bar} with the presently accepted results from kaon-, hyperon-, and {ital B}-decay constraints, the unitarity of the KM matrix for three generations of quarks seems to be violated.

  8. Element analysis and calculation of the attenuation coefficients for gold, bronze and water matrixes using MCNP, WinXCom and experimental data

    NASA Astrophysics Data System (ADS)

    Esfandiari, M.; Shirmardi, S. P.; Medhat, M. E.

    2014-06-01

    In this study, element analysis and the mass attenuation coefficient for matrixes of gold, bronze and water with various impurities and the concentrations of heavy metals (Cu, Mn, Pb and Zn) are evaluated and calculated by the MCNP simulation code for photons emitted from Barium-133, Americium-241 and sources with energies between 1 and 100 keV. The MCNP data are compared with the experimental data and WinXCom code simulated results by Medhat. The results showed that the obtained results of bronze and gold matrix are in good agreement with the other methods for energies above 40 and 60 keV, respectively. However for water matrixes with various impurities, there is a good agreement between the three methods MCNP, WinXCom and the experimental one in low and high energies.

  9. Multispin correlations and pseudo-thermalization of the transient density matrix in solid-state NMR: free induction decay and magic echo.

    PubMed

    Morgan, Steven W; Oganesyan, Vadim; Boutis, Gregory S

    2012-12-14

    Quantum unitary evolution typically leads to thermalization of generic interacting many-body systems. There are very few known general methods for reversing this process, and we focus on the magic echo, a radio-frequency pulse sequence known to approximately "rewind" the time evolution of dipolar coupled homonuclear spin systems in a large magnetic field. By combining analytic, numerical, and experimental results we systematically investigate factors leading to the degradation of magic echoes, as observed in reduced revival of mean transverse magnetization. Going beyond the conventional analysis based on mean magnetization we use a phase encoding technique to measure the growth of spin correlations in the density matrix at different points in time following magic echoes of varied durations and compare the results to those obtained during a free induction decay (FID). While considerable differences are documented at short times, the long-time behavior of the density matrix appears to be remarkably universal among the types of initial states considered - simple low order multispin correlations are observed to decay exponentially at the same rate, seeding the onset of increasingly complex high order correlations. This manifestly athermal process is constrained by conservation of the second moment of the spectrum of the density matrix and proceeds indefinitely, assuming unitary dynamics. PMID:23710125

  10. The O(αs3) massive operator matrix elements of O(nf) for the structure function F2(x,Q2) and transversity

    PubMed Central

    Ablinger, J.; Blümlein, J.; Klein, S.; Schneider, C.; Wißbrock, F.

    2011-01-01

    The contributions ∝nf to the O(αs3) massive operator matrix elements describing the heavy flavor Wilson coefficients in the limit Q2≫m2 are computed for the structure function F2(x,Q2) and transversity for general values of the Mellin variable N. Here, for two matrix elements, Aqq,QPS(N) and Aqg,Q(N), the complete result is obtained. A first independent computation of the contributions to the 3-loop anomalous dimensions γqg(N), γqqPS(N), and γqqNS,(TR)(N) is given. In the computation advanced summation technologies for nested sums over products of hypergeometric terms with harmonic sums have been used. For intermediary results generalized harmonic sums occur, while the final results can be expressed by nested harmonic sums only. PMID:27293308

  11. Improved short-range correlations and 0{nu}{beta}{beta} nuclear matrix elements of {sup 76}Ge and {sup 82}Se

    SciTech Connect

    Kortelainen, Markus; Suhonen, Jouni

    2007-05-15

    We calculate the nuclear matrix elements of the neutrinoless double beta (0{nu}{beta}{beta}) decays of {sup 76}Ge and {sup 82}Se for the light neutrino exchange mechanism. The nuclear wave functions are obtained by using realistic two-body forces within the proton-neutron quasiparticle random-phase approximation (pnQRPA). We include the effects that come from the finite size of a nucleon, from the higher-order terms of nucleonic weak currents, and from the nucleon-nucleon short-range correlations. Most importantly, we improve on the presently available calculations by replacing the rudimentary Jastrow short-range correlations by the more advanced unitary correlation operator method (UCOM). The UCOM-corrected matrix elements turn out to be notably larger in magnitude than the Jastrow-corrected ones. This has drastic consequences for the detectability of 0{nu}{beta}{beta} decay in present and future double beta experiments.

  12. On the use of finite difference matrix-vector products in Newton-Krylov solvers for implicit climate dynamics with spectral elements

    DOE PAGES

    Woodward, Carol S.; Gardner, David J.; Evans, Katherine J.

    2015-01-01

    Efficient solutions of global climate models require effectively handling disparate length and time scales. Implicit solution approaches allow time integration of the physical system with a step size governed by accuracy of the processes of interest rather than by stability of the fastest time scales present. Implicit approaches, however, require the solution of nonlinear systems within each time step. Usually, a Newton's method is applied to solve these systems. Each iteration of the Newton's method, in turn, requires the solution of a linear model of the nonlinear system. This model employs the Jacobian of the problem-defining nonlinear residual, but thismore » Jacobian can be costly to form. If a Krylov linear solver is used for the solution of the linear system, the action of the Jacobian matrix on a given vector is required. In the case of spectral element methods, the Jacobian is not calculated but only implemented through matrix-vector products. The matrix-vector multiply can also be approximated by a finite difference approximation which may introduce inaccuracy in the overall nonlinear solver. In this paper, we review the advantages and disadvantages of finite difference approximations of these matrix-vector products for climate dynamics within the spectral element shallow water dynamical core of the Community Atmosphere Model.« less

  13. On the Use of Finite Difference Matrix-Vector Products in Newton-Krylov Solvers for Implicit Climate Dynamics with Spectral Elements

    SciTech Connect

    Gardner, David; Woodward, Carol S.; Evans, Katherine J

    2015-01-01

    Efficient solution of global climate models requires effectively handling disparate length and time scales. Implicit solution approaches allow time integration of the physical system with a time step dictated by accuracy of the processes of interest rather than by stability governed by the fastest of the time scales present. Implicit approaches, however, require the solution of nonlinear systems within each time step. Usually, a Newton s method is applied for these systems. Each iteration of the Newton s method, in turn, requires the solution of a linear model of the nonlinear system. This model employs the Jacobian of the problem-defining nonlinear residual, but this Jacobian can be costly to form. If a Krylov linear solver is used for the solution of the linear system, the action of the Jacobian matrix on a given vector is required. In the case of spectral element methods, the Jacobian is not calculated but only implemented through matrix-vector products. The matrix-vector multiply can also be approximated by a finite-difference which may show a loss of accuracy in the overall nonlinear solver. In this paper, we review the advantages and disadvantages of finite-difference approximations of these matrix-vector products for climate dynamics within the spectral-element based shallow-water dynamical-core of the Community Atmosphere Model (CAM).

  14. On the use of finite difference matrix-vector products in Newton-Krylov solvers for implicit climate dynamics with spectral elements

    SciTech Connect

    Woodward, Carol S.; Gardner, David J.; Evans, Katherine J.

    2015-01-01

    Efficient solutions of global climate models require effectively handling disparate length and time scales. Implicit solution approaches allow time integration of the physical system with a step size governed by accuracy of the processes of interest rather than by stability of the fastest time scales present. Implicit approaches, however, require the solution of nonlinear systems within each time step. Usually, a Newton's method is applied to solve these systems. Each iteration of the Newton's method, in turn, requires the solution of a linear model of the nonlinear system. This model employs the Jacobian of the problem-defining nonlinear residual, but this Jacobian can be costly to form. If a Krylov linear solver is used for the solution of the linear system, the action of the Jacobian matrix on a given vector is required. In the case of spectral element methods, the Jacobian is not calculated but only implemented through matrix-vector products. The matrix-vector multiply can also be approximated by a finite difference approximation which may introduce inaccuracy in the overall nonlinear solver. In this paper, we review the advantages and disadvantages of finite difference approximations of these matrix-vector products for climate dynamics within the spectral element shallow water dynamical core of the Community Atmosphere Model.

  15. Matching NLO parton shower matrix element with exact phase space: case of W→ lν( γ) and γ ∗→ π + π -( γ)

    NASA Astrophysics Data System (ADS)

    Nanava, G.; Xu, Qingjun; WaŞ, Z.

    2010-12-01

    Monte Carlo is often used for simulation of QED effects in decay of intermediate particles and resonances. Momenta are generated in such a way that samples of events cover the whole bremsstrahlung phase space. With the help of selection cuts, experimental acceptance can then be taken into account. The program is based on an exact multi-photon phase space. A crude matrix element is obtained by iteration of a universal multidimensional kernel. It ensures exact distribution in the soft photon region. The algorithm is compatible with exclusive exponentiation. To evaluate the program's precision, it is necessary to control the kernel with the help of perturbative results. If available, the kernel is constructed from the exact first order matrix element. This ensures that all terms necessary for non-leading logarithms are taken into account. In the present paper we will focus on the W→ lν and γ ∗→ π + π - decays. The Born level cross sections for both processes approach zero in some points of the phase space. A process dependent compensating weight is constructed to incorporate the exact matrix element, but is recommended for use in tests only. In the hard photon region, where scalar QED is not expected to be reliable, the compensating weight for γ ∗ decay can be large. With respect to the total rate, the effect remains at the permille level. It is nonetheless of interest. The terms leading to the effect are analogous to some terms appearing in QCD. The present paper can be understood either as a contribution to discussion on how to match two collinear emission chains resulting from charged sources in a way compatible with the exact and complete phase space, exclusive exponentiation and the first order matrix element of QED (scalar QED), or as the practical study of predictions for accelerator experiments.

  16. A Measurement of the Top Quark Mass with the D0 Detector at s**(1/2) = 1.96-TeV using the Matrix Element Method

    SciTech Connect

    Kroeninger, Kevin Alexander; /Bonn U.

    2004-04-01

    Using a data set of 158 and 169 pb{sup -1} of D0 Run-II data in the electron and muon plus jets channel, respectively, the top quark mass has been measured using the Matrix Element Method. The method and its implementation are described. Its performance is studied in Monte Carlo using ensemble tests and the method is applied to the Moriond 2004 data set.

  17. Simplified Boson Realization of the soq Subalgebra of u_q(3) and Matrix Elements of so_q(3) Quadrupole Operators

    NASA Astrophysics Data System (ADS)

    Raychev, P. P.; Roussev, R. P.; Terziev, P. A.; Bonatsos, D.; Iudice, N. Lo

    1997-04-01

    A simplified boson realization of the soq subalgebra of u_q(3) is constructed. A simplified form of the corresponding so_q(3) basis states is obtained. The reduced matrix elements of a special second-rank tensor operator (quadrupole operator) are calculated in the so_q(3) basis (P. P. Raychev, R. P. Roussev, P. A. Terziev, D. Bonatsos and N. Lo Iudice, J. Phys. A (1996) in press).

  18. Density and mixture fraction measurements in a GO2/GH2 uni-element rocket chamber

    NASA Technical Reports Server (NTRS)

    Moser, M. D.; Pal, S.; Santoro, R. J.

    1994-01-01

    In recent years, there has been a renewed interest in gas/gas injectors for rocket combustion. Specifically, the proposed new concept of full-flow oxygen rich preburner systems calls for the injection of both oxygen and hydrogen into the main chamber as gaseous propellants. The technology base for gas/gas injection must mature before actual booster class systems can be designed and fabricated. Since the data base for gas/gas injection is limited to studies focusing on the global parameters of small reaction engines, there is a critical need for experiment programs that emphasize studying the mixing and combustion characteristics of GO2 and GH2 propellants from a uni-element injector point of view. The experimental study of the combusting GO2/GH2 propellant combination in a uni-element rocket chamber also provides a simplified environment, in terms of both geometry and chemistry, that can be used to verify and validate computational fluid dynamic (CFD) models.

  19. High-energy anomaly in the angle-resolved photoemission spectra of Nd(2-x)Ce(x)CuO₄: evidence for a matrix element effect.

    PubMed

    Rienks, E D L; Ärrälä, M; Lindroos, M; Roth, F; Tabis, W; Yu, G; Greven, M; Fink, J

    2014-09-26

    We use polarization-dependent angle-resolved photoemission spectroscopy (ARPES) to study the high-energy anomaly (HEA) in the dispersion of Nd(2-x)Ce(x)CuO₄, x=0.123. We find that at particular photon energies the anomalous, waterfall-like dispersion gives way to a broad, continuous band. This suggests that the HEA is a matrix element effect: it arises due to a suppression of the intensity of the broadened quasiparticle band in a narrow momentum range. We confirm this interpretation experimentally, by showing that the HEA appears when the matrix element is suppressed deliberately by changing the light polarization. Calculations of the matrix element using atomic wave functions and simulation of the ARPES intensity with one-step model calculations provide further evidence for this scenario. The possibility to detect the full quasiparticle dispersion further allows us to extract the high-energy self-energy function near the center and at the edge of the Brillouin zone. PMID:25302914

  20. High-Energy Anomaly in the Angle-Resolved Photoemission Spectra of Nd2-xCexCuO4: Evidence for a Matrix Element Effect

    NASA Astrophysics Data System (ADS)

    Rienks, E. D. L.; ńrrälä, M.; Lindroos, M.; Roth, F.; Tabis, W.; Yu, G.; Greven, M.; Fink, J.

    2014-09-01

    We use polarization-dependent angle-resolved photoemission spectroscopy (ARPES) to study the high-energy anomaly (HEA) in the dispersion of Nd2-xCexCuO4, x =0.123. We find that at particular photon energies the anomalous, waterfall-like dispersion gives way to a broad, continuous band. This suggests that the HEA is a matrix element effect: it arises due to a suppression of the intensity of the broadened quasiparticle band in a narrow momentum range. We confirm this interpretation experimentally, by showing that the HEA appears when the matrix element is suppressed deliberately by changing the light polarization. Calculations of the matrix element using atomic wave functions and simulation of the ARPES intensity with one-step model calculations provide further evidence for this scenario. The possibility to detect the full quasiparticle dispersion further allows us to extract the high-energy self-energy function near the center and at the edge of the Brillouin zone.

  1. Measurement of the electroweak top quark production cross section and the CKM matrix element Vtb with the D0 experiment

    SciTech Connect

    Kirsch, Matthias

    2009-06-29

    At particle accelerators the Standard Model has been tested and will be tested further to a great precision. The data analyzed in this thesis have been collected at the world's highest energetic-collider, the Tevatron, located at the Fermi National Accelerator Laboratory (FNAL) in the vicinity of Chicago, IL, USA. There, protons and antiprotons are collided at a center-of-mass energy of {radical}s = 1.96 TeV. The discovery of the top quark was one of the remarkable results not only for the CDF and D0 experiments at the Tevatron collider, but also for the Standard Model, which had predicted the existence of the top quark because of symmetry arguments long before already. Still, the Tevatron is the only facility able to produce top quarks. The predominant production mechanism of top quarks is the production of a top-antitop quark pair via the strong force. However, the Standard Model also allows the production of single top quarks via the electroweak interaction. This process features the unique opportunity to measure the |Vtb| matrix element of the Cabbibo-Kobayashi-Maskawa (CKM) matrix directly, without assuming unitarity of the matrix or assuming that the number of quark generations is three. Hence, the measurement of the cross section of electroweak top quark production is more than the technical challenge to extract a physics process that only occurs one out of ten billion collisions. It is also an important test of the V-A structure of the electroweak interaction and a potential window to physics beyond the Standard Model in the case where the measurement of |V{sub tb}| would result in a value significantly different from 1, the value predicted by the Standard Model. At the Tevatron two production processes contribute significantly to the production of single top quarks: the production via the t-channel, also called W-gluon fusion, and the production via the s-channel, known as well as W* process. This analysis searches for the combined s+t channel

  2. Microstructural Characterization of a Mg Matrix U-Mo Dispersion Fuel Plate Irradiated in the Advanced Test Reactor to High Fission Density: SEM Results

    NASA Astrophysics Data System (ADS)

    Keiser, Dennis D.; Jue, Jan-Fong; Miller, Brandon D.; Gan, Jian; Robinson, Adam B.; Medvedev, Pavel G.; Madden, James W.; Moore, Glenn A.

    2016-06-01

    Low-enriched (U-235 <20 pct) U-Mo dispersion fuel is being developed for use in research and test reactors. In most cases, fuel plates with Al or Al-Si alloy matrices have been tested in the Advanced Test Reactor to support this development. In addition, fuel plates with Mg as the matrix have also been tested. The benefit of using Mg as the matrix is that it potentially will not chemically interact with the U-Mo fuel particles during fabrication or irradiation, whereas with Al and Al-Si alloys such interactions will occur. Fuel plate R9R010 is a Mg matrix fuel plate that was aggressively irradiated in ATR. This fuel plate was irradiated as part of the RERTR-8 experiment at high temperature, high fission rate, and high power, up to high fission density. This paper describes the results of the scanning electron microscopy (SEM) analysis of an irradiated fuel plate using polished samples and those produced with a focused ion beam. A follow-up paper will discuss the results of transmission electron microscopy (TEM) analysis. Using SEM, it was observed that even at very aggressive irradiation conditions, negligible chemical interaction occurred between the irradiated U-7Mo fuel particles and Mg matrix; no interconnection of fission gas bubbles from fuel particle to fuel particle was observed; the interconnected fission gas bubbles that were observed in the irradiated U-7Mo particles resulted in some transport of solid fission products to the U-7Mo/Mg interface; the presence of microstructural pathways in some U-9.1 Mo particles that could allow for transport of fission gases did not result in the apparent presence of large porosity at the U-7Mo/Mg interface; and, the Mg-Al interaction layers that were present at the Mg matrix/Al 6061 cladding interface exhibited good radiation stability, i.e. no large pores.

  3. The Influence of Mesh Density on the Impact Response of a Shuttle Leading-Edge Panel Finite Element Simulation

    NASA Technical Reports Server (NTRS)

    Jackson, Karen E.; Fasanella, Edwin L.; Lyle, Karen H.; Spellman, Regina L.

    2004-01-01

    A study was performed to examine the influence of varying mesh density on an LS-DYNA simulation of a rectangular-shaped foam projectile impacting the space shuttle leading edge Panel 6. The shuttle leading-edge panels are fabricated of reinforced carbon-carbon (RCC) material. During the study, nine cases were executed with all possible combinations of coarse, baseline, and fine meshes of the foam and panel. For each simulation, the same material properties and impact conditions were specified and only the mesh density was varied. In the baseline model, the shell elements representing the RCC panel are approximately 0.2-in. on edge, whereas the foam elements are about 0.5-in. on edge. The element nominal edge-length for the baseline panel was halved to create a fine panel (0.1-in. edge length) mesh and doubled to create a coarse panel (0.4-in. edge length) mesh. In addition, the element nominal edge-length of the baseline foam projectile was halved (0.25-in. edge length) to create a fine foam mesh and doubled (1.0- in. edge length) to create a coarse foam mesh. The initial impact velocity of the foam was 775 ft/s. The simulations were executed in LS-DYNA version 960 for 6 ms of simulation time. Contour plots of resultant panel displacement and effective stress in the foam were compared at five discrete time intervals. Also, time-history responses of internal and kinetic energy of the panel, kinetic and hourglass energy of the foam, and resultant contact force were plotted to determine the influence of mesh density. As a final comparison, the model with a fine panel and fine foam mesh was executed with slightly different material properties for the RCC. For this model, the average degraded properties of the RCC were replaced with the maximum degraded properties. Similar comparisons of panel and foam responses were made for the average and maximum degraded models.

  4. Spontaneous Fission Modes and Lifetimes of Superheavy Elements in the Nuclear Density Functional Theory

    SciTech Connect

    Staszczak, A,

    2013-01-01

    Background: The reactions with the neutron-rich 48Ca beam and actinide targets resulted in the detection of new superheavy (SH) nuclides with Z=104 118. The unambiguous identification of the new isotopes, however, still poses a problem because their -decay chains terminate by spontaneous fission (SF) before reaching the known region of the nuclear chart. The understanding of the competition between -decay and SF channels in SH nuclei is, therefore, of crucial importance for our ability to map the SH region and to assess its extent.

    Purpose: We perform self-consistent calculations of the competing decay modes of even-even SH isotopes with 108 Z 126 and 148 N 188.

    Methods: We use the state-of-the-art computational framework based on self-consistent symmetry-unrestricted nuclear density functional theory capable of describing the competition between nuclear attraction and electrostatic repulsion. We apply the SkM* Skyrme energy density functional. The collective mass tensor of the fissioning superfluid nucleus is computed by means of the cranking approximation to the adiabatic time-dependent Hartree-Fock-Bogoliubov (HFB) approach. This paper constitutes a systematic self-consistent study of spontaneous fission in the SH region, carried out at a full HFB level, that simultaneously takes into account both triaxiality and reflection asymmetry.

    Results: Breaking axial symmetry and parity turns out to be crucial for a realistic estimate of collective action; it results in lowering SF lifetimes by more than 7 orders of magnitude in some cases. We predict two competing SF modes: reflection symmetric modes and reflection asymmetric modes.

    Conclusions: The shortest-lived SH isotopes decay by SF; they are expected to lie in a narrow corridor formed by 280Hs, 284Fl, and 118284Uuo that separates the regions of SH nuclei synthesized in cold-fusion and hot-fusion reactions. The region of long-lived SH nuclei is expected to be centered on 294Ds with a total half-life of

  5. Non-negative matrix factorization for the near real-time interpretation of absorption effects in elemental distribution images acquired by X-ray fluorescence imaging.

    PubMed

    Alfeld, Matthias; Wahabzada, Mirwaes; Bauckhage, Christian; Kersting, Kristian; Wellenreuther, Gerd; Barriobero-Vila, Pere; Requena, Guillermo; Boesenberg, Ulrike; Falkenberg, Gerald

    2016-03-01

    Elemental distribution images acquired by imaging X-ray fluorescence analysis can contain high degrees of redundancy and weakly discernible correlations. In this article near real-time non-negative matrix factorization (NMF) is described for the analysis of a number of data sets acquired from samples of a bi-modal α+β Ti-6Al-6V-2Sn alloy. NMF was used for the first time to reveal absorption artefacts in the elemental distribution images of the samples, where two phases of the alloy, namely α and β, were in superposition. The findings and interpretation of the NMF results were confirmed by Monte Carlo simulation of the layered alloy system. Furthermore, it is shown how the simultaneous factorization of several stacks of elemental distribution images provides uniform basis vectors and consequently simplifies the interpretation of the representation. PMID:26917147

  6. Measurement of the top quark mass with the matrix element method in the semileptonic decay channel at D0

    SciTech Connect

    Haefner, Petra

    2008-07-31

    The top quark plays a special role in the Standard Model of Particle Physics. With its enormous mass of about 170 GeV it is as heavy as a gold atom and is the only quark with a mass near the electroweak scale. Together with theW boson mass, the top quark mass allows indirect constraints on the mass of the hypothetical Higgs boson, which might hold the clue to the origin of mass. Top pair production with a semileptonic decay t $\\bar{t}$ →W±W b$\\bar{b}$ →q $\\bar{t}$lnb$\\bar{b}$ is the ”golden channel” for mass measurements, due to a large branching fraction and a relatively low background contamination compared to other decay channels. Top mass measurements based on this decay, performed with the matrix element method, have always been among the single best measurements in the world. In 2007, the top mass world average broke the 1% level of precision. Its measurement is no longer dominated by statistical but instead by systematic uncertainties. The reduction of systematic uncertainties has therefore become a key issue for further progress. This thesis introduces two new developments in the treatment of b jets. The first improvement is an optimization in the way b identification information is used. It leads to an enhanced separation between signal and background processes and reduces the statistical uncertainty by about 16%. The second improvement determines differences in the detector response and thus the energy scales of light jets and b jets. Thereby, it addresses the major source of systematic uncertainty in the latest top mass measurements. The method was validated on Monte Carlo events at the generator level, calibrated with fully simulated events, including detector simulation, and applied to D0 Run II data corresponding to 1 fb-1 of integrated luminosity. Possible sources of systematic uncertainties were studied. The top mass is measured to be: mt = (169.2±3.5(stat.)±1.0(syst.)) GeV . The

  7. Detection of Matrix Elements and Trace Impurities in Cu(In, Ga)Se2 Photovoltaic Absorbers Using Surface Analytical Techniques.

    PubMed

    Kim, Min Jung; Lee, Jihye; Kim, Seon Hee; Kim, Haidong; Lee, Kang-Bong; Lee, Yeonhee

    2015-10-01

    Chalcopyrite Cu(In, Ga)Se2 (CIGS) thin films are well known as the next-generation solar cell materials notable for their high absorption coefficient for solar radiation, suitable band gap, and ability for deposition on flexible substrate materials, allowing the production of highly flexible and lightweight solar panels. To improve solar cell performances, a quantitative and depth-resolved elemental analysis of photovoltaic thin films is much needed. In this study, Cu(In, Ga)Se2 thin films were prepared on molybdenum back contacts deposited on soda-lime glass substrates via three-stage evaporation. Surface analyses via AES and SIMS were used to characterize the CIGS thin films and compare their depth profiles. We determined the average concentration of the matrix elements, Cu, In, Ga, and Se, using ICP-AES, XRF, and EPMA. We also obtained depth profiling results using TOF-SIMS, magnetic sector SIMS and AES, and APT, a sub-nanometer resolution characterization technique that enables three-dimensional elemental mapping. The SIMS technique, with its high detection limit and ability to obtain the profiles of elements in parallel, is a powerful tool for monitoring trace elements in CIGS thin films. To identify impurities in a CIGS layer, the distribution of trace elements was also observed according to depth by SIMS and APT.

  8. Long-term analysis of elemental content in airborne particulate matter by PIXE and positive matrix factorization: Annual trends and seasonal variability during 2003 and 2008

    NASA Astrophysics Data System (ADS)

    Pražnikar, Jure; Cepak, Franka; Žibert, Janez

    2014-09-01

    In the presented study a comprehensive statistical analysis of the chemical composition of atmospheric particulate matter was carried out. The data were collected from April 2003 to August 2008 with a 7-day time resolution in the Northern Adriatic Port of Koper and analyzed by the Proton Induced X-ray method (PIXE). The Positive Matrix Factorization (PMF) analysis of fifteen chemical elements identified six source factors, three natural-regional sources and three local-anthropogenic sources. Heavy machinery, industry and iron ore factor were marked as anthropogenic sources. Heavy machinery source was represented by the elements V, Ni and Cu. The elements Fe and Mn are attributed to the Iron ore source and were explained by the proximity of the bulk-cargo warehouse and the intense handling of iron ore in Port of Koper. The heavy industry source represented by Pb and Zn was the only anthropogenic factor, which shows clear seasonal pattern. In contrast to the local-anthropogenic source factors, natural and regional source factors show significant negative trend. The reduction of the crustal elements Ca, Ti and Sr, joined in a soil source, and sulfur-biomass source, represented by elements K and S, have been attributed to more intense precipitation and to the negative trend of the North Atlantic Oscillation (NAO) index. The negative trend of the Cl and Br elements was in line with the negative trend of the wind speed above the sea surface and the significant sea-wave height.

  9. Detection of Matrix Elements and Trace Impurities in Cu(In, Ga)Se2 Photovoltaic Absorbers Using Surface Analytical Techniques.

    PubMed

    Kim, Min Jung; Lee, Jihye; Kim, Seon Hee; Kim, Haidong; Lee, Kang-Bong; Lee, Yeonhee

    2015-10-01

    Chalcopyrite Cu(In, Ga)Se2 (CIGS) thin films are well known as the next-generation solar cell materials notable for their high absorption coefficient for solar radiation, suitable band gap, and ability for deposition on flexible substrate materials, allowing the production of highly flexible and lightweight solar panels. To improve solar cell performances, a quantitative and depth-resolved elemental analysis of photovoltaic thin films is much needed. In this study, Cu(In, Ga)Se2 thin films were prepared on molybdenum back contacts deposited on soda-lime glass substrates via three-stage evaporation. Surface analyses via AES and SIMS were used to characterize the CIGS thin films and compare their depth profiles. We determined the average concentration of the matrix elements, Cu, In, Ga, and Se, using ICP-AES, XRF, and EPMA. We also obtained depth profiling results using TOF-SIMS, magnetic sector SIMS and AES, and APT, a sub-nanometer resolution characterization technique that enables three-dimensional elemental mapping. The SIMS technique, with its high detection limit and ability to obtain the profiles of elements in parallel, is a powerful tool for monitoring trace elements in CIGS thin films. To identify impurities in a CIGS layer, the distribution of trace elements was also observed according to depth by SIMS and APT. PMID:26726401

  10. The use of cation exchange matrix separation coupled with ICP-MS to directly determine platinum group element (PGE) and other trace element emissions from passenger cars equipped with diesel particulate filters (DPF).

    PubMed

    Cairns, Warren R L; De Boni, Antonella; Cozzi, Giulio; Asti, Massimo; Borla, Edoardo Merlone; Parussa, Flavio; Moretto, Ezio; Cescon, Paolo; Boutron, Claude; Gabrieli, Jacopo; Barbante, Carlo

    2011-03-01

    Inductively coupled plasma-mass spectrometry coupled with cation exchange matrix separation has been optimised for the direct determination of platinum group element (PGE) and trace element emissions from a diesel engine car. After matrix separation method detection limits of 1.6 ng g(-1) for Pd, 0.4 ng g(-1) for Rh and 4.3 ng g(-1) for Pt were achieved, the method was validated against the certified reference material BCR 723, urban road dust. The test vehicle was fitted with new and aged catalytic converters with and without diesel particulate filters (DPF). Samples were collected after three consecutive New European Driving Cycle (NEDC) of the particulate and "soluble" phases using a home-made sampler optimised for trace element analysis. Emission factors for the PGEs ranged from 0.021 ng km(-1) for Rh to 70.5 ng km(-1) for Pt; when a DPF was fitted, the emission factors for the PGEs actually used in the catalysts dropped by up to 97% (for Pt). Trace element emission factors were found to drop by a maximum of 92% for Ni to a minimum of 18% for Y when a DPF was fitted; a new DPF was also found to cause a reduction of up to 86% in the emission of particulate matter.

  11. POTHMF: A program for computing potential curves and matrix elements of the coupled adiabatic radial equations for a hydrogen-like atom in a homogeneous magnetic field

    NASA Astrophysics Data System (ADS)

    Chuluunbaatar, O.; Gusev, A. A.; Gerdt, V. P.; Rostovtsev, V. A.; Vinitsky, S. I.; Abrashkevich, A. G.; Kaschiev, M. S.; Serov, V. V.

    2008-02-01

    A FORTRAN 77 program is presented which calculates with the relative machine precision potential curves and matrix elements of the coupled adiabatic radial equations for a hydrogen-like atom in a homogeneous magnetic field. The potential curves are eigenvalues corresponding to the angular oblate spheroidal functions that compose adiabatic basis which depends on the radial variable as a parameter. The matrix elements of radial coupling are integrals in angular variables of the following two types: product of angular functions and the first derivative of angular functions in parameter, and product of the first derivatives of angular functions in parameter, respectively. The program calculates also the angular part of the dipole transition matrix elements (in the length form) expressed as integrals in angular variables involving product of a dipole operator and angular functions. Moreover, the program calculates asymptotic regular and irregular matrix solutions of the coupled adiabatic radial equations at the end of interval in radial variable needed for solving a multi-channel scattering problem by the generalized R-matrix method. Potential curves and radial matrix elements computed by the POTHMF program can be used for solving the bound state and multi-channel scattering problems. As a test desk, the program is applied to the calculation of the energy values, a short-range reaction matrix and corresponding wave functions with the help of the KANTBP program. Benchmark calculations for the known photoionization cross-sections are presented. Program summaryProgram title:POTHMF Catalogue identifier:AEAA_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAA_v1_0.html Program obtainable from:CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions:Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.:8123 No. of bytes in distributed program, including test data

  12. Feature extraction and recognition for rolling element bearing fault utilizing short-time Fourier transform and non-negative matrix factorization

    NASA Astrophysics Data System (ADS)

    Gao, Huizhong; Liang, Lin; Chen, Xiaoguang; Xu, Guanghua

    2015-01-01

    Due to the non-stationary characteristics of vibration signals acquired from rolling element bearing fault, the time-frequency analysis is often applied to describe the local information of these unstable signals smartly. However, it is difficult to classify the high dimensional feature matrix directly because of too large dimensions for many classifiers. This paper combines the concepts of time-frequency distribution(TFD) with non-negative matrix factorization(NMF), and proposes a novel TFD matrix factorization method to enhance representation and identification of bearing fault. Throughout this method, the TFD of a vibration signal is firstly accomplished to describe the localized faults with short-time Fourier transform(STFT). Then, the supervised NMF mapping is adopted to extract the fault features from TFD. Meanwhile, the fault samples can be clustered and recognized automatically by using the clustering property of NMF. The proposed method takes advantages of the NMF in the parts-based representation and the adaptive clustering. The localized fault features of interest can be extracted as well. To evaluate the performance of the proposed method, the 9 kinds of the bearing fault on a test bench is performed. The proposed method can effectively identify the fault severity and different fault types. Moreover, in comparison with the artificial neural network(ANN), NMF yields 99.3% mean accuracy which is much superior to ANN. This research presents a simple and practical resolution for the fault diagnosis problem of rolling element bearing in high dimensional feature space.

  13. A density-controlled triangular and quadrilateral element mesh automatic generation system

    NASA Astrophysics Data System (ADS)

    Sun, L.; Yeh, G.; Lin, F.; Zhao, G.

    2013-12-01

    We made an intensive study to develop an automatic mesh generation system based on the theory of Voronoi diagram and front advancing. The objective of this system is to create meshes for numerical modeling of practical engineering problems in the fields of geomechanics, hydrology, hydraulics, and water resources. The input data of the system is a set of given points to form the boundary contour of the analyzed geometry, containing the coordinates, the connections and the point spacing specified by users. Boundary points are generated by recursively inserting midpoints according to the spacing of the input points. For the curved boundaries, B-splines are constructed to interpolate midpoints. For the geometries with concave features and long thin domains, boundary loss problem may occur after generating the Voronoi diagram of boundary points. This problem is resolved by recursively inserting pseudo-points at the midpoints of the missing edges until all the original boundary edges are fully described. In order to ensure the curvature accuracy of curved boundaries, pseudo-points should be eliminated again by corresponding modes. Two criteria for selecting removal modes are employed, the Jacobian and minimum angle. Two methods are used to generate interior points. One is direct method and the other is pre-test method. A comparison of the two methods is also made. Laplacian method is used to smooth the interior points of triangles. For the geometries with several sub-domains, it is required to ensure the conformity of the elements and points on the intersecting boundaries between adjacent sub-domains. We establish corresponding methods to treat the overlapped boundary edges and implement the reasonable distribution and excellent conformity of the triangles and points on the overlapped boundaries. On the basis of the triangular mesh created by Delaunay triangulation, a front-advancing method is used to further generate quadrilateral mesh by combining two connected

  14. Properties of the single-site reduced density matrix in the Bose-Bose resonance model in the ground state and in quantum quenches

    NASA Astrophysics Data System (ADS)

    Dorfner, F.; Heidrich-Meisner, F.

    2016-06-01

    We study properties of the single-site reduced density matrix in the Bose-Bose resonance model as a function of system parameters. This model describes a single-component Bose gas with a resonant coupling to a diatomic molecular state, here defined on a lattice. A main goal is to demonstrate that the eigenstates of the single-site reduced density matrix have structures that are characteristic for the various quantum phases of this system. Since the Hamiltonian conserves only the global particle number but not the number of bosons and molecules individually, these eigenstates, referred to as optimal modes, can be nontrivial linear combinations of bare eigenstates of the molecular and boson particle number. We numerically analyze the optimal modes and their weights, the latter giving the importance of the corresponding state, in the ground state of the Bose-Bose resonance model. We find that the single-site von Neumann entropy is sensitive to the location of the phase boundaries. We explain the structure of the optimal modes and their weight spectra using perturbation theory and via a comparison to results for the single-component Bose-Hubbard model. We further study the dynamical evolution of the optimal modes and of the single-site entanglement entropy in two quantum quenches that cross phase boundaries of the model and show that these quantities are thermal in the steady state. For our numerical calculations, we use the density-matrix renormalization group method for ground-state calculations and time evolution in a Krylov subspace for the quench dynamics as well as exact diagonalization.

  15. Comparison of Conjugate Gradient Density Matrix Search and Chebyshev Expansion Methods for Avoiding Diagonalization in Large-Scale Electronic Structure Calculations

    NASA Technical Reports Server (NTRS)

    Bates, Kevin R.; Daniels, Andrew D.; Scuseria, Gustavo E.

    1998-01-01

    We report a comparison of two linear-scaling methods which avoid the diagonalization bottleneck of traditional electronic structure algorithms. The Chebyshev expansion method (CEM) is implemented for carbon tight-binding calculations of large systems and its memory and timing requirements compared to those of our previously implemented conjugate gradient density matrix search (CG-DMS). Benchmark calculations are carried out on icosahedral fullerenes from C60 to C8640 and the linear scaling memory and CPU requirements of the CEM demonstrated. We show that the CPU requisites of the CEM and CG-DMS are similar for calculations with comparable accuracy.

  16. Comparison of mechanical stress and change in bone mineral density between two types of femoral implant using finite element analysis.

    PubMed

    Hirata, Yasuhide; Inaba, Yutaka; Kobayashi, Naomi; Ike, Hiroyuki; Fujimaki, Hiroshi; Saito, Tomoyuki

    2013-12-01

    Stress shielding after total hip arthroplasty (THA) remains an unsolved issue. Various patterns of mechanical stress appear according to the type of femoral stem used. To compare differences in mechanical stress conditions between Zweymuller type and fit-and-fill type stems, finite element analysis (FEA) was performed. Differences in bone mineral density (BMD) changes in the femur were also compared. Maximum stress was confirmed in Gruen zone 4, whereas zone 1 had the minimum amount of stress with both types of implant. The Zweymuller stem group had less mechanical stress and lower BMD in zone 7 than the fit-and-fill stem group. In conclusion, differences in mechanical stress may be related to changes in BMD after THA. PMID:23683518

  17. Comparison of mechanical stress and change in bone mineral density between two types of femoral implant using finite element analysis.

    PubMed

    Hirata, Yasuhide; Inaba, Yutaka; Kobayashi, Naomi; Ike, Hiroyuki; Fujimaki, Hiroshi; Saito, Tomoyuki

    2013-12-01

    Stress shielding after total hip arthroplasty (THA) remains an unsolved issue. Various patterns of mechanical stress appear according to the type of femoral stem used. To compare differences in mechanical stress conditions between Zweymuller type and fit-and-fill type stems, finite element analysis (FEA) was performed. Differences in bone mineral density (BMD) changes in the femur were also compared. Maximum stress was confirmed in Gruen zone 4, whereas zone 1 had the minimum amount of stress with both types of implant. The Zweymuller stem group had less mechanical stress and lower BMD in zone 7 than the fit-and-fill stem group. In conclusion, differences in mechanical stress may be related to changes in BMD after THA.

  18. Probing the density of states of two-level tunneling systems in silicon oxide films using superconducting lumped element resonators

    SciTech Connect

    Skacel, S. T.; Kaiser, Ch.; Wuensch, S.; Siegel, M.; Rotzinger, H.; Lukashenko, A.; Jerger, M.; Weiss, G.; Ustinov, A. V.

    2015-01-12

    We have investigated dielectric losses in amorphous silicon oxide (a-SiO) thin films under operating conditions of superconducting qubits (mK temperatures and low microwave powers). For this purpose, we have developed a broadband measurement setup employing multiplexed lumped element resonators using a broadband power combiner and a low-noise amplifier. The measured temperature and power dependences of the dielectric losses are in good agreement with those predicted for atomic two-level tunneling systems (TLS). By measuring the losses at different frequencies, we found that the TLS density of states is energy dependent. This had not been seen previously in loss measurements. These results contribute to a better understanding of decoherence effects in superconducting qubits and suggest a possibility to minimize TLS-related decoherence by reducing the qubit operation frequency.

  19. Phase-separated ferromagnetism in a spin-imbalanced system of Fermi atoms loaded in an optical ladder: A density-matrix renormalization-group study

    SciTech Connect

    Okumura, M.; Yamada, S.; Machida, M.; Aoki, H.

    2011-03-15

    We consider repulsively interacting, cold fermionic atoms loaded on an optical ladder lattice in a trapping potential. The density-matrix renormalization-group method is used to numerically calculate the ground state for systematically varied values of interaction U and spin imbalance p in the Hubbard model on the ladder. The system exhibits rich structures, where a fully spin-polarized phase, spatially separated from other domains in the trapping potential, appears for large enough U and p. The phase-separated ferromagnetism can be captured as a real-space image of the energy gap between the ferromagnetic and other states arising from the combined effect of the Nagaoka ferromagnetism extended to the ladder and the density dependence of the energy separation between competing states. We also predict how to maximize the ferromagnetic region.

  20. Processing of single-walled carbon-nanotube metal matrix composites and a finite element model for the process

    NASA Astrophysics Data System (ADS)

    Wilson, Kenneth

    In the present investigation, single-walled carbon nanotube (SWCNT or SWNT) reinforced titanium (Ti) matrix composites have been produced by powder metallurgy (PM) and induction heating methods. It has been found that a nickel coating and a fast processing time associated with the induction heating method enables carbon nanotubes to survive the high-temperature (above 1950 K) processing conditions. The result has been a Ti-SWCNT metal-matrix composite (MMC) which is three times stronger and harder than Ti alone, a consequence that has never been accomplished before. This is a promising new development in the application of SWCNT technology to materials science. A mathematical model is given to support the experimental findings.