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Sample records for ground state configuration

  1. Ground state configurations in antiferromagnetic ultrathin films with dipolar anisotropy

    International Nuclear Information System (INIS)

    León, H.

    2013-01-01

    The formalism developed in a previous work to calculate the dipolar energy in quasi-two-dimensional crystals with ferromagnetic order is now extended to collinear antiferromagnetic order. Numerical calculations of the dipolar energy are carried out for systems with tetragonally distorted fcc [001] structures, the case of NiO and MnO ultrathin film grown in non-magnetic substrates, where the magnetic phase is a consequence of superexchange and dipolar interactions. The employed approximation allows to demonstrate that dipolar coupling between atomic layers is responsible for the orientation of the magnetization when it differs from the one in a single layer. The ground state energy of a given NiO or MnO film is found to depend not only on the strain, but also on how much the interlayer separation and the 2D lattice constant are changed with respect to the ideal values corresponding to the non-distorted cubic structure. Nevertheless, it is shown that the orientation of the magnetization in the magnetic phase of any of these films is determined by the strain exclusively. A striped phase with the magnetization along the [112 ¯ ] direction appears as the ground state configuration of NiO and MnO ultrathin films. In films with equally oriented stripes along the layers this magnetic phase is twofold degenerate, while in films with multidomain layers it is eightfold degenerate. These results are not in contradiction with experimentally observed out-of-plane or in-plane magnetization of striped phases in NiO and MnO ultrathin films. - Highlights: ► Dipolar energy in collinear antiferromagnetic ultrathin films is calculated. ► Numerical results are presented for distorted fcc [001] structures. ► The lowest energy of a system depends on how the tetragonal distortion is achieved. ► A striped phase with magnetization in the [112 ¯ ] direction is the ground state. ► In multidomain NiO and MnO films it is eightfold degenerate.

  2. Ground-state configuration of neutron-rich Aluminum isotopes through Coulomb Breakup

    Directory of Open Access Journals (Sweden)

    Chakraborty S.

    2014-03-01

    Full Text Available Neutron-rich 34,35Al isotopes have been studied through Coulomb excitation using LAND-FRS setup at GSI, Darmstadt. The method of invariant mass analysis has been used to reconstruct the excitation energy of the nucleus prior to decay. Comparison of experimental CD cross-section with direct breakup model calculation with neutron in p3/2 orbital favours 34Al(g.s⊗νp3/2 as ground state configuration of 35Al. But ground state configuration of 34Al is complicated as evident from γ-ray spectra of 33Al after Coulomb breakup of 34Al.

  3. Study of ground-state configuration of neutron-rich aluminium isotopes through electromagnetic excitation

    International Nuclear Information System (INIS)

    Chakraborty, S.; Datta Pramanik, U.; Chatterjee, S.

    2013-01-01

    The region of the nuclear chart around neutron magic number, N∼20 and proton number (Z), 10≤ Z≤12 is known as the Island of Inversion. The valance neutron(s) of these nuclei, even in their ground state, are most likely occupying the upper pf orbitals which are normally lying above sd orbitals, N∼20 shell closure. Nuclei like 34,35 Al are lying at the boundary of this Island of Inversion. Little experimental information about their ground state configuration are available in literature

  4. Relativistic configuration interaction calculation on the ground and excited states of iridium monoxide

    International Nuclear Information System (INIS)

    Suo, Bingbing; Yu, Yan-Mei; Han, Huixian

    2015-01-01

    We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit component. The lowest-lying state is calculated for Ω = 1/2, 3/2, 5/2, and 7/2 in order to clarify the ground state of IrO. Our calculation suggests that the ground state is of Ω = 1/2, which is highly mixed with 4 Σ − and 2 Π states in Λ − S notation. The two low-lying states 5/2 and 7/2 are nearly degenerate with the ground state and locate only 234 and 260 cm −1 above, respectively. The equilibrium bond length 1.712 Å and the harmonic vibrational frequency 903 cm −1 of the 5/2 state are close to the experimental measurement of 1.724 Å and 909 cm −1 , which suggests that the 5/2 state should be the low-lying state that contributes to the experimental spectra. Moreover, the electronic states that give rise to the observed transition bands are assigned for Ω = 5/2 and 7/2 in terms of the obtained excited energies and oscillator strengths

  5. Hylleraas-Configuration Interaction study of the 1S ground state of the negative Li ion.

    Science.gov (United States)

    Sims, James S

    2017-12-28

    In a previous work Sims and Hagstrom [J. Chem. Phys. 140, 224312 (2014)] reported Hylleraas-Configuration Interaction (Hy-CI) method variational calculations for the neutral atom and positive ion 1 S ground states of the beryllium isoelectronic sequence. The Li - ion, nominally the first member of this series, has a decidedly different electronic structure. This paper reports the results of a large, comparable calculation for the Li - ground state to explore how well the Hy-CI method can represent the more diffuse L shell of Li - which is representative of the Be(2sns) excited states as well. The best non-relativistic energy obtained was -7.500 776 596 hartree, indicating that 10 - 20 nh accuracy is attainable in Hy-CI and that convergence of the r 12 r 34 double cusp is fast and that this correlation type can be accurately represented within the Hy-CI model.

  6. Application of the random phase approximation to some atoms with ns2 ground state configurations

    International Nuclear Information System (INIS)

    Wright, L.A.

    1975-01-01

    Atomic bound state properties such as excitation energies and oscillator strengths were calculated by the Random Phase Approximation (RPA), also known as the Time Dependent Hartree-Fock Approximation (TDHFA). The RPA is equivalent to describing excited states as the creation of particle-hole pairs and the application to atoms is important for two reasons: the wide range of densities in an atom will cause the physical interpretation and mathematical approximations to be much different than with a uniform density system, such as an electron gas; this method could detect the existence of collective states in atoms similar to those responsible for the giant dipole resonances in nuclei. The method is shown to be superior to the H-F method in three basic ways: (1) The RPA contains explicit correlations between the excited and ground states. These are not included in the H-F theory. One can apply this method to large atoms since only these correlations are explicitly included. (2) The RPA calculates excitation energies directly without recourse to highly correlated ground state wavefunctions. This is in contrast to the method of configuration mixing which is known to have slow convergence properties. (3) Oscillator strengths and photoionization cross sections can be calculated by finding the eigenvectors corresponding excitation energy eigenvalues. The strength of the RPA is that the excitation energies and oscillator strengths, which are relative quantities, are calculated directly. The results for the oscillator strengths show an improvement of up to 45 percent over the H-F values and an improvement over the RPA done with Hartree wavefunctions by as much as 65 percent. The work was limited to atoms with an ns 2 ground state configuration. These atoms were He, Be, Mg and Ca

  7. COLLISION STRENGTHS AND EFFECTIVE COLLISION STRENGTHS FOR TRANSITIONS WITHIN THE GROUND-STATE CONFIGURATION OF S III

    Energy Technology Data Exchange (ETDEWEB)

    Hudson, C. E.; Ramsbottom, C. A.; Scott, M. P., E-mail: c.hudson@qub.ac.uk, E-mail: c.ramsbottom@qub.ac.uk, E-mail: p.scott@qub.ac.uk [Department of Applied Maths and Theoretical Physics, The Queen' s University of Belfast, Belfast BT7 1NN (United Kingdom)

    2012-05-01

    We have carried out a 29-state R-matrix calculation in order to calculate collision strengths and effective collision strengths for the electron impact excitation of S III. The recently developed parallel RMATRX II suite of codes have been used, which perform the calculation in intermediate coupling. Collision strengths have been generated over an electron energy range of 0-12 Ryd, and effective collision strength data have been calculated from these at electron temperatures in the range 1000-100,000 K. Results are here presented for the fine-structure transitions between the ground-state configurations of 3s {sup 2}3p {sup 23} P{sub 0,1,2}, {sup 1}D{sub 2}, and {sup 1} S{sub 0}, and the values given resolve a discrepancy between two previous R-matrix calculations.

  8. Graphene ground states

    Science.gov (United States)

    Friedrich, Manuel; Stefanelli, Ulisse

    2018-06-01

    Graphene is locally two-dimensional but not flat. Nanoscale ripples appear in suspended samples and rolling up often occurs when boundaries are not fixed. We address this variety of graphene geometries by classifying all ground-state deformations of the hexagonal lattice with respect to configurational energies including two- and three-body terms. As a consequence, we prove that all ground-state deformations are either periodic in one direction, as in the case of ripples, or rolled up, as in the case of nanotubes.

  9. Configurational entropy of glueball states

    Energy Technology Data Exchange (ETDEWEB)

    Bernardini, Alex E., E-mail: alexeb@ufscar.br [Departamento de Física, Universidade Federal de São Carlos, PO Box 676, 13565-905, São Carlos, SP (Brazil); Braga, Nelson R.F., E-mail: braga@if.ufrj.br [Instituto de Física, Universidade Federal do Rio de Janeiro, Caixa Postal 68528, RJ 21941-972 (Brazil); Rocha, Roldão da, E-mail: roldao.rocha@ufabc.edu.br [CMCC, Universidade Federal do ABC, UFABC, 09210-580, Santo André (Brazil)

    2017-02-10

    The configurational entropy of glueball states is calculated using a holographic description. Glueball states are represented by a supergravity dual picture, consisting of a 5-dimensional graviton–dilaton action of a dynamical holographic AdS/QCD model. The configurational entropy is studied as a function of the glueball spin and of the mass, providing information about the stability of the glueball states.

  10. Configuration mixing of mean-field states

    International Nuclear Information System (INIS)

    Bender, M; Heenen, P-H

    2005-01-01

    Starting from self-consistent mean-field models, we discuss how to include correlations from fluctuations in collective degrees of freedom through symmetry restoration and configuration mixing, which give access to ground-state correlations and collective excitations. As an example for the method, we discuss the spectroscopy of neutron-deficient Pb isotopes

  11. Nuclear ground state

    International Nuclear Information System (INIS)

    Negele, J.W.

    1975-01-01

    The nuclear ground state is surveyed theoretically, and specific suggestions are given on how to critically test the theory experimentally. Detailed results on 208 Pb are discussed, isolating several features of the charge density distributions. Analyses of 208 Pb electron scattering and muonic data are also considered. 14 figures

  12. Singlet Ground State Magnetism:

    DEFF Research Database (Denmark)

    Loidl, A.; Knorr, K.; Kjems, Jørgen

    1979-01-01

    The magneticGamma 1 –Gamma 4 exciton of the singlet ground state system TbP has been studied by inelastic neutron scattering above the antiferromagnetic ordering temperature. Considerable dispersion and a pronounced splitting was found in the [100] and [110] directions. Both the band width...

  13. Crystalline beam ground state

    International Nuclear Information System (INIS)

    Wei, Jie; Li, Xiao-Ping; Sessler, A.M.

    1993-01-01

    In order to employ Molecular Dynamics method, commonly used in condensed matter physics, we have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. We include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations has been performed to obtain the equilibrium structure. The effects of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time-dependent. The ground state is a zero entropy state, despite the time-dependent, periodic variation of the focusing force. The nature of the ground state, similar to that found by Rahman and Schiffer, depends upon the density and the relative focusing strengths in the transverse directions. At low density, the crystal is 1-D. As the density increases, it transforms into various kinds of 2-D and 3-D crystals. If the energy of the beam is higher than the transition energy of the machine, the crystalline structure can not be formed for lack of radial focusing

  14. Crystalline beam ground state

    International Nuclear Information System (INIS)

    Wei, Jie; Li, Xiao-Ping

    1993-01-01

    In order to employ molecular dynamics (MD) methods, commonly used in condensed matter physics, we have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. We include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations using MD methods has been performed to obtain the equilibrium crystalline beam structure. The effect of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time dependent. The ground state is a zero entropy state, despite the time-dependent, periodic variation of the focusing force. The nature of the ground state, similar to that found by Schiffer et al. depends upon the density and the relative focusing strengths in the transverse directions. At low density, the crystal is 1-D. As the density increases, it transforms into various kinds of 2-D and 3-D crystals. If the energy of the beam is higher than the transition energy of the machine, the crystalline structure can not be formed for lack of radial focusing

  15. Crystalline beam ground state

    International Nuclear Information System (INIS)

    Wei, J.; Li, X.P.

    1993-01-01

    In order to employ the Molecular Dynamics method, commonly used in condensed matter physics, the authors have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. They include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations has been performed to obtain the equilibrium structure. The effects of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time-dependent. The ground state is a zero entropy state, despite the time-dependent, periodic variation of the focusing force. The nature of the ground state, similar to that found by Rahman and Schiffer, depends upon the density and the relative focusing strengths in the transverse directions. At low density, the crystal is 1-D. As the density increases, it transforms into various kinds of 2-D and 3-D crystals. If the energy of the beam is higher than the transition energy of the machine, the crystalline structure can not be formed for lack of radial focusing

  16. RPA ground state correlations in nuclei

    International Nuclear Information System (INIS)

    Lenske, H.

    1990-01-01

    Overcounting in the RPA theory of ground state correlations is shown to be avoided if exact rather than quasiboson commutators are used. Single particle occupation probabilities are formulated in a compact way by the RPA Green function. Calculations with large configuration spaces and realistic interactions are performed with 1p1h RPA and second RPA (SRPA) including 2p2h mixing in excited states. In 41 Ca valence hole states are found to be quenched by about 10% in RPA and up to 18% in SRPA. Contributions from low and high lying excitations and their relation to long and short range correlations in finite nuclei are investigated. (orig.)

  17. Ground state searches in fcc intermetallics

    International Nuclear Information System (INIS)

    Wolverton, C.; de Fontaine, D.; Ceder, G.; Dreysse, H.

    1991-12-01

    A cluster expansion is used to predict the fcc ground states, i.e., the stable phases at zero Kelvin as a function of composition, for alloy systems. The intermetallic structures are not assumed, but derived regorously by minimizing the configurational energy subject to linear constraints. This ground state search includes pair and multiplet interactions which spatially extend to fourth nearest neighbor. A large number of these concentration-independent interactions are computed by the method of direct configurational averaging using a linearized-muffin-tin orbital Hamiltonian cast into tight binding form (TB-LMTO). The interactions, derived without the use of any adjustable or experimentally obtained parameters, are compared to those calculated via the generalized perturbation method extention of the coherent potential approximation within the context of a KKR Hamiltonian (KKR-CPA-GPM). Agreement with the KKR-CPA-GPM results is quite excellent, as is the comparison of the ground state results with the fcc-based portions of the experimentally-determined phase diagrams under consideration

  18. Excited states configurations of the quantum Toda lattice

    International Nuclear Information System (INIS)

    Matsuyama, A.

    2001-01-01

    Excited states configurations of the quantum Toda lattice are studied by the direct diagonalization of the Hamiltonian. The most probable configurations of one-hole and one-particle excitations are shown to be similar to the profiles of classical phonon and soliton excitations, respectively. One-hole excitation states, which are always ground states of definite E m -symmetry of the dihedral group D N , change those structures abruptly with the potential range varied. One-particle excitations, which are buried in complicated excitation spectra, have well-defined configurations similar to the conoidal profile of the classical periodic Toda lattice. The relationship that the hole (particle) excitations in quantum mechanics correspond to the phonon (soliton) excitations in classical mechanics, which has been suggested based on the similarity of dispersion relations, is confirmed in a geometrically understandable way. Based on the study of one-soliton and two-soliton states, the structure of multi-soliton states in quantum mechanics can be conjectured

  19. Cluster decay of Ba isotopes from ground state and as an excited ...

    Indian Academy of Sciences (India)

    otherwise, inclusion of excitation energy decreases the T1/2 values. ... penetrates the nuclear barrier and reaches scission configuration after running .... between the ground-state energy levels of the parent nuclei and the ground-state energy.

  20. Ground states of quantum spin systems

    International Nuclear Information System (INIS)

    Bratteli, Ola; Kishimoto, Akitaka; Robinson, D.W.

    1978-07-01

    The authors prove that ground states of quantum spin systems are characterized by a principle of minimum local energy and that translationally invariant ground states are characterized by the principle of minimum energy per unit volume

  1. The relation between the (N) and (N-1) electrons atomic ground state

    International Nuclear Information System (INIS)

    Briet, P.

    1984-05-01

    The relation between the ground state of an N and (N-1) electrons atomic system are studied. We show that in some directions of the configuration space, the ratio of the N electrons atomic ground state to the one particle density is asymptotically equivalent to the (N-1) electrons atomic ground state

  2. Ground-state electronic structure of actinide monocarbides and mononitrides

    DEFF Research Database (Denmark)

    Petit, Leon; Svane, Axel; Szotek, Z.

    2009-01-01

    The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of the actinide ions in the actinide monocarbides, AC (A=U,Np,Pu,Am,Cm), and the actinide mononitrides, AN. The electronic structure is characterized by a gradually increa...

  3. Classical many-particle systems with unique disordered ground states

    Science.gov (United States)

    Zhang, G.; Stillinger, F. H.; Torquato, S.

    2017-10-01

    Classical ground states (global energy-minimizing configurations) of many-particle systems are typically unique crystalline structures, implying zero enumeration entropy of distinct patterns (aside from trivial symmetry operations). By contrast, the few previously known disordered classical ground states of many-particle systems are all high-entropy (highly degenerate) states. Here we show computationally that our recently proposed "perfect-glass" many-particle model [Sci. Rep. 6, 36963 (2016), 10.1038/srep36963] possesses disordered classical ground states with a zero entropy: a highly counterintuitive situation . For all of the system sizes, parameters, and space dimensions that we have numerically investigated, the disordered ground states are unique such that they can always be superposed onto each other or their mirror image. At low energies, the density of states obtained from simulations matches those calculated from the harmonic approximation near a single ground state, further confirming ground-state uniqueness. Our discovery provides singular examples in which entropy and disorder are at odds with one another. The zero-entropy ground states provide a unique perspective on the celebrated Kauzmann-entropy crisis in which the extrapolated entropy of a supercooled liquid drops below that of the crystal. We expect that our disordered unique patterns to be of value in fields beyond glass physics, including applications in cryptography as pseudorandom functions with tunable computational complexity.

  4. Windows PowerShell desired state configuration revealed

    CERN Document Server

    Chaganti, Ravikanth

    2014-01-01

    Desired State Configuration (DSC) is a powerful new configuration management platform that makes it easier than ever to perform cross-platform configuration management of your infrastructure, whether on-premise or in the cloud. DSC provides the management platform and Application Programming Interface (API) that can be used with any programming language. Windows PowerShell Desired State Configuration Revealed will take you through this new technology from start to finish and demonstrates the DSC interfaces through Windows PowerShell. DSC allows you to manage target devices by simply declarin

  5. Characterization of the effects of borehole configuration and interference with long term ground temperature modelling of ground source heat pumps

    International Nuclear Information System (INIS)

    Law, Ying Lam E.; Dworkin, Seth B.

    2016-01-01

    Highlights: • Long term ground temperature response is explored using finite element methods. • Simulation method is validated against experimental and analytical data. • Temperature changes at a fast rate in the first few years and slows down gradually. • ASHRAE recommended separation distances are not always sufficient. • Thermal accumulation occurs at the centre of borehole field. - Abstract: Ground source heat pumps (GSHPs) are an environmentally friendly alternative to conventional heating and cooling systems because of their high efficiency and low greenhouse gas emissions. The ground acts as a heat sink/source for the excess/required heat inside a building for cooling and heating modes, respectively. However, imbalance in heating and cooling needs can change ground temperature over the operating duration. This increase/decrease in ground temperature lowers system efficiency and causes the ground to foul—failing to accept or provide more heat. In order to ensure that GSHPs can operate to their designed conditions, thermal modelling is required to simulate the ground temperature during system operation. In addition, the borehole field layout can have a major impact on ground temperature. In this study, four buildings were studied—a hospital, fast-food restaurant, residence, and school, each with varying borehole configurations. Boreholes were modelled in a soil volume using finite-element methods and heating and cooling fluxes were applied to the borehole walls to simulate the GSHP operation. 20 years of operation were modelled for each building for 2 × 2, 4 × 4, and 2 × 8 borehole configurations. Results indicate that the borehole separation distance of 6 m, recommended by ASHRAE, is not always sufficient to prevent borehole thermal interactions. Benefits of using a 2 × 8 configuration as opposed to a 4 × 4 configuration, which can be observed because of the larger perimeter it provides for heat to dissipate to surrounding soil were

  6. Analysis of payload bay magnetic fields due to dc power multipoint and single point ground configurations

    Science.gov (United States)

    Lawton, R. M.

    1976-01-01

    An analysis of magnetic fields in the Orbiter Payload Bay resulting from the present grounding configuration (structure return) was presented and the amount of improvement that would result from installing wire returns for the three dc power buses was determined. Ac and dc magnetic fields at five points in a cross-section of the bay are calculated for both grounding configurations. Y and Z components of the field at each point are derived in terms of a constant coefficient and the current amplitude of each bus. The dc loads assumed are 100 Amperes for each bus. The ac noise current used is a spectrum 6 db higher than the Orbiter equipment limit for narrowband conducted emissions. It was concluded that installing return wiring to provide a single point ground for the dc Buses in the Payload Bay would reduce the ac and dc magnetic field intensity by approximately 30 db.

  7. Search for the QCD ground state

    International Nuclear Information System (INIS)

    Reuter, M.; Wetterich, C.

    1994-05-01

    Within the Euclidean effective action approach we propose criteria for the ground state of QCD. Despite a nonvanishing field strength the ground state should be invariant with respect to modified Poincare transformations consisting of a combination of translations and rotations with suitable gauge transformations. We have found candidate states for QCD with four or more colours. The formation of gluon condensates shows similarities with the Higgs phenomenon. (orig.)

  8. Collision detection and prediction using a mutual configuration state approach

    NARCIS (Netherlands)

    Schoute, Albert L.; Weiss, N.; Jesse, N.; Reusch, B.

    A configuration state approach is presented that simplifies the mutual collision analysis of objects with known shapes that move along known paths. Accurate and fast prediction of contact situations in games such as robot soccer enables improved anticipatory and corrective actions of the state

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

    International Nuclear Information System (INIS)

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

    1992-01-01

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

  10. Anomalous Ground State of the Electrons in Nano-confined Water

    Science.gov (United States)

    2016-06-13

    Anomalous ground state of the electrons in nano -confined water G. F. Reiter1*, Aniruddha Deb2*, Y. Sakurai3, M. Itou3, V. G. Krishnan4, S. J...electronic ground state of nano -confined water must be responsible for these anomalies but has so far not been investigated. We show here for the first time...using x-ray Compton scattering and a computational model, that the ground state configuration of the valence electrons in a particular nano

  11. Using XML Configuration-Driven Development to Create a Customizable Ground Data System

    Science.gov (United States)

    Nash, Brent; DeMore, Martha

    2009-01-01

    The Mission data Processing and Control Subsystem (MPCS) is being developed as a multi-mission Ground Data System with the Mars Science Laboratory (MSL) as the first fully supported mission. MPCS is a fully featured, Java-based Ground Data System (GDS) for telecommand and telemetry processing based on Configuration-Driven Development (CDD). The eXtensible Markup Language (XML) is the ideal language for CDD because it is easily readable and editable by all levels of users and is also backed by a World Wide Web Consortium (W3C) standard and numerous powerful processing tools that make it uniquely flexible. The CDD approach adopted by MPCS minimizes changes to compiled code by using XML to create a series of configuration files that provide both coarse and fine grained control over all aspects of GDS operation.

  12. Analysis of the seventh spectrum of copper using orthogonal operators for the ground configuration

    International Nuclear Information System (INIS)

    Hof, G.J. van het; Raassen, A.J.J.; Uylings, P.H.M.; Joshi, Y.N.; Podobedova, L.I.; Ryabtsev, A.N.

    1990-01-01

    The spectrum of copper has been photographed in the wavelength region 190-250 A. In the 3d 5 -3d 4 4p transition array of the Cu VII spectrum 487 lines were identified. All 37 levels of the ground configuration and 129 of the 180 possible levels of the 3d 4 4p configurations have been established. The ground configuration is described by means of an orthogonal parameter set. When approximately half of the 3d 5 levels were established a least squares fit was made in which only six important parameters were varied while the others were kept fixed at estimated values. This provided estimated energy values for the remaining levels within 20 cm -1 of the observed values. For comparison a description with the conventional parameter set is also given. The standard set yielded a mean error for the level values of 57 cm -1 . For the description of the 3d 4 4p configuration only the conventional parameter set was used. The standard deviation in the level values amounted 161 cm -1 . The LSF values of the conventional parameters are compared with their Hartree-Fock values. (orig.)

  13. Cavity optomechanics -- beyond the ground state

    Science.gov (United States)

    Meystre, Pierre

    2011-05-01

    The coupling of coherent optical systems to micromechanical devices, combined with breakthroughs in nanofabrication and in ultracold science, has opened up the exciting new field of cavity optomechanics. Cooling of the vibrational motion of a broad range on oscillating cantilevers and mirrors near their ground state has been demonstrated, and the ground state of at least one such system has now been reached. Cavity optomechanics offers much promise in addressing fundamental physics questions and in applications such as the detection of feeble forces and fields, or the coherent control of AMO systems and of nanoscale electromechanical devices. However, these applications require taking cavity optomechanics ``beyond the ground state.'' This includes the generation and detection of squeezed and other non-classical states, the transfer of squeezing between electromagnetic fields and motional quadratures, and the development of measurement schemes for the characterization of nanomechanical structures. The talk will present recent ``beyond ground state'' developments in cavity optomechanics. We will show how the magnetic coupling between a mechanical membrane and a BEC - or between a mechanical tuning fork and a nanoscale cantilever - permits to control and monitor the center-of-mass position of the mechanical system, and will comment on the measurement back-action on the membrane motion. We will also discuss of state transfer between optical and microwave fields and micromechanical devices. Work done in collaboration with Dan Goldbaum, Greg Phelps, Keith Schwab, Swati Singh, Steve Steinke, Mehmet Tesgin, and Mukund Vengallatore and supported by ARO, DARPA, NSF, and ONR.

  14. Steady state magnetic field configurations for the earth's magnetotail

    Science.gov (United States)

    Hau, L.-N.; Wolf, R. A.; Voigt, G.-H.; Wu, C. C.

    1989-01-01

    A two-dimensional, force-balance magnetic field model is presented. The theoretical existence of a steady state magnetic field configuration that is force-balanced and consistent with slow, lossless, adiabatic, earthward convection within the limit of the ideal MHD is demonstrated. A numerical solution is obtained for a two-dimensional magnetosphere with a rectangular magnetopause and nonflaring tail. The results are consistent with the convection time sequences reported by Erickson (1985).

  15. Thermodynamic Ground States of Complex Oxide Heterointerfaces

    DEFF Research Database (Denmark)

    Gunkel, F.; Hoffmann-Eifert, S.; Heinen, R. A.

    2017-01-01

    The formation mechanism of 2-dimensional electron gases (2DEGs) at heterointerfaces between nominally insulating oxides is addressed with a thermodynamical approach. We provide a comprehensive analysis of the thermodynamic ground states of various 2DEG systems directly probed in high temperature...

  16. Rearrangements in ground and excited states

    CERN Document Server

    de Mayo, Paul

    1980-01-01

    Rearrangements in Ground and Excited States, Volume 3 presents essays on the chemical generation of excited states; the cis-trans isomerization of olefins; and the photochemical rearrangements in trienes. The book also includes essays on the zimmerman rearrangements; the photochemical rearrangements of enones; the photochemical rearrangements of conjugated cyclic dienones; and the rearrangements of the benzene ring. Essays on the photo rearrangements via biradicals of simple carbonyl compounds; the photochemical rearrangements involving three-membered rings or five-membered ring heterocycles;

  17. Magnetic properties of singlet ground state systems

    International Nuclear Information System (INIS)

    Diederix, K.M.

    1979-01-01

    Experiments are described determining the properties of a magnetic system consisting of a singlet ground state. Cu(NO 3 ) 2 .2 1/2H 2 O has been studied which is a system of S = 1/2 alternating antiferromagnetic Heisenberg chains. The static properties, spin lattice relaxation time and field-induced antiferromagnetically ordered state measurements are presented. Susceptibility and magnetic cooling measurements of other compounds are summarised. (Auth.)

  18. Non-orthogonal configuration interaction for the calculation of multielectron excited states

    Energy Technology Data Exchange (ETDEWEB)

    Sundstrom, Eric J., E-mail: eric.jon.sundstrom@berkeley.edu; Head-Gordon, Martin [Department of Chemistry, University of California Berkeley, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2014-03-21

    We apply Non-orthogonal Configuration Interaction (NOCI) to molecular systems where multielectron excitations, in this case double excitations, play a substantial role: the linear polyenes and β-carotene. We demonstrate that NOCI when applied to systems with extended conjugation, provides a qualitatively correct wavefunction at a fraction of the cost of many other multireference treatments. We also present a new extension to this method allowing for purification of higher-order spin states by utilizing Generalized Hartree-Fock Slater determinants and the details for computing 〈S{sup 2}〉 for the ground and excited states.

  19. Trapping cold ground state argon atoms.

    Science.gov (United States)

    Edmunds, P D; Barker, P F

    2014-10-31

    We trap cold, ground state argon atoms in a deep optical dipole trap produced by a buildup cavity. The atoms, which are a general source for the sympathetic cooling of molecules, are loaded in the trap by quenching them from a cloud of laser-cooled metastable argon atoms. Although the ground state atoms cannot be directly probed, we detect them by observing the collisional loss of cotrapped metastable argon atoms and determine an elastic cross section. Using a type of parametric loss spectroscopy we also determine the polarizability of the metastable 4s[3/2](2) state to be (7.3±1.1)×10(-39)  C m(2)/V. Finally, Penning and associative losses of metastable atoms in the absence of light assisted collisions, are determined to be (3.3±0.8)×10(-10)  cm(3) s(-1).

  20. Observed transitions in n = 2 ground configurations of copper, nickel, iron, chromium and germanium in tokamak discharges

    International Nuclear Information System (INIS)

    Hinnov, E.; Suckewer, S.; Cohen, S.; Sato, K.

    1981-11-01

    A number of spectrum lines of highly ionized copper, nickel, iron, chromium, and germanium have been observed and the corresponding transitions identified. The element under study is introduced into the discharge of the PLT Tokamak by means of rapid ablation by a laser pulse. The ionization state is generally distinguishable from the time behavior of the emitted light. New identifications of transitions are based on predicted wavelengths (from isoelectronic extrapolation and other data) and on approximate expected intensities. All the transitions pertain to the ground configurations of the respective ions, which are the only states strongly populated at tokamak plasma conditions. These lines are expected to be useful for spectroscopic plasma diagnostics in the 1-3 keV temperature range, and they provide direct measurement of intersystem energy separations from chromium through copper in the oxygen, nitrogen, and carbon isoelectronic sequences

  1. Evaluation of Early Ground Control Station Configurations for Interacting with a UAS Traffic Management (UTM) System

    Science.gov (United States)

    Dao, Arik-Quang V.; Martin, Lynne; Mohlenbrink, Christoph; Bienert, Nancy; Wolte, Cynthia; Gomez, Ashley; Claudatos, Lauren; Mercer, Joey

    2017-01-01

    The purpose of this paper is to report on a human factors evaluation of ground control station design concepts for interacting with an unmanned traffic management system. The data collected for this paper comes from recent field tests for NASA's Unmanned Traffic Management (UTM) project, and covers the following topics; workload, situation awareness, as well as flight crew communication, coordination, and procedures. The goal of this evaluation was to determine if the various software implementations for interacting with the UTM system can be described and classified into design concepts to provide guidance for the development of future UTM interfaces. We begin with a brief description of NASA's UTM project, followed by a description of the test range configuration related to a second development phase. We identified (post hoc) two classes in which the ground control stations could be grouped. This grouping was based on level of display integration. The analysis was exploratory and informal. It was conducted to compare ground stations across those two classes and against the aforementioned topics. Herein, we discuss the results.

  2. Rearrangements in ground and excited states

    CERN Document Server

    de Mayo, Paul

    1980-01-01

    Rearrangements in Ground and Excited States, Volume 2 covers essays on the theoretical approach of rearrangements; the rearrangements involving boron; and the molecular rearrangements of organosilicon compounds. The book also includes essays on the polytopal rearrangement at phosphorus; the rearrangement in coordination complexes; and the reversible thermal intramolecular rearrangements of metal carbonyls. Chemists and people involved in the study of rearrangements will find the book invaluable.

  3. 66Ga ground state β spectrum

    DEFF Research Database (Denmark)

    Severin, Gregory; Knutson, L. D.; Voytas, P. A.

    2014-01-01

    The ground state branch of the β decay of 66Ga is an allowed Fermi (0+ → 0+) transition with a relatively high f t value. The large f t and the isospin-forbidden nature of the transition indicates that the shape of the β spectrum of this branch may be sensitive to higher order contributions...... to the decay. Two previous measurements of the shape have revealed deviations from an allowed spectrum but disagree about whether the shape factor has a positive or negative slope. As a test of a new iron-free superconducting β spectrometer, we have measured the shape of the ground state branch of the 66Ga β...... spectrum above a positron energy of 1.9 MeV. The spectrum is consistent with an allowed shape, with the slope of the shape factor being zero to within ±3 × 10−3 per MeV. We have also determined the endpoint energy for the ground state branch to be 4.1535 ± 0.0003 (stat.) ±0.0007 (syst.) MeV, in good...

  4. Ground states of a spin-boson model

    International Nuclear Information System (INIS)

    Amann, A.

    1991-01-01

    Phase transition with respect to ground states of a spin-boson Hamiltonian are investigated. The spin-boson model under discussion consists of one spin and infinitely many bosons with a dipole-type coupling. It is shown that the order parameter of the model vanishes with respect to arbitrary ground states if it vanishes with respect to ground states obtained as (biased) temperature to zero limits of thermic equilibrium states. The ground states of the latter special type have been investigated by H. Spohn. Spohn's respective phase diagrams are therefore valid for arbitrary ground states. Furthermore, disjointness of ground states in the broken symmetry regime is examined

  5. An excited-state approach within full configuration interaction quantum Monte Carlo

    International Nuclear Information System (INIS)

    Blunt, N. S.; Smart, Simon D.; Booth, George H.; Alavi, Ali

    2015-01-01

    We present a new approach to calculate excited states with the full configuration interaction quantum Monte Carlo (FCIQMC) method. The approach uses a Gram-Schmidt procedure, instantaneously applied to the stochastically evolving distributions of walkers, to orthogonalize higher energy states against lower energy ones. It can thus be used to study several of the lowest-energy states of a system within the same symmetry. This additional step is particularly simple and computationally inexpensive, requiring only a small change to the underlying FCIQMC algorithm. No trial wave functions or partitioning of the space is needed. The approach should allow excited states to be studied for systems similar to those accessible to the ground-state method due to a comparable computational cost. As a first application, we consider the carbon dimer in basis sets up to quadruple-zeta quality and compare to existing results where available

  6. Steady state magnetic field configurations for the earth's magnetotail

    International Nuclear Information System (INIS)

    Hau, L.N.; Wolf, R.A.; Voigt, G.H.; Wu, C.C.

    1989-01-01

    The authors present a two-dimensional, force-balanced magnetic field model in which flux tubes have constant pVγ throughout an extended region of the nightside plasma sheet, between approximately 36 R E geocentric distance and the region of the inner edge of the plasma sheet. They have thus demonstrated the theoretical existence of a steady state magnetic field configuration that is force-balanced and also consistent with slow, lossless, adiabatic, earthward convection within the limit of the ideal MHD (isotropic pressure, perfect conductivity). The numerical solution was constructed for a two-dimensional magnetosphere with a rectangular magnetopause and nonflaring tail. The primary characteristics of the steady state convection solution are (1) a pressure maximum just tailward of the inner edge of the plasma sheet and (2) a deep, broad minimum in equatorial magnetic field strength B ze , also just tailward of the inner edge. The results are consistent with Erickson's (1985) convection time sequences, which exhibited analogous pressure peaks and B ze minima. Observations do not indicate the existence of a B ze minimum, on the average. They suggest that the configurations with such deep minima in B ze may be tearing-mode unstable, thus leading to substorm onset in the inner plasma sheet

  7. The significant role of covalency in determining the ground state of cobalt phthalocyanines molecule

    Directory of Open Access Journals (Sweden)

    Jing Zhou

    2016-03-01

    Full Text Available To shed some light on the metal 3d ground state configuration of cobalt phthalocyanines system, so far in debate, we present an investigation by X-ray absorption spectroscopy (XAS at Co L2,3 edge and theoretical calculation. The density functional theory calculations reveal highly anisotropic covalent bond between central cobalt ion and nitrogen ligands, with the dominant σ donor accompanied by weak π-back acceptor interaction. Our combined experimental and theoretical study on the Co-L2,3 XAS spectra demonstrate a robust ground state of 2A1g symmetry that is built from 73% 3d7 character and 27% 3 d 8 L ¯ ( L ¯ denotes a ligand hole components, as the first excited-state with 2Eg symmetry lies about 158 meV higher in energy. The effect of anisotropic and isotropic covalency on the ground state was also calculated and the results indicate that the ground state with 2A1g symmetry is robust in a large range of anisotropic covalent strength while a transition of ground state from 2A1g to 2Eg configuration when isotropic covalent strength increases to a certain extent. Here, we address a significant anisotropic covalent effect of short Co(II-N bond on the ground state and suggest that it should be taken into account in determining the ground state of analogous cobalt complexes.

  8. A Model Ground State of Polyampholytes

    International Nuclear Information System (INIS)

    Wofling, S.; Kantor, Y.

    1998-01-01

    The ground state of randomly charged polyampholytes (polymers with positive and negatively charged groups along their backbone) is conjectured to have a structure similar to a necklace, made of weakly charged parts of the chain, compacting into globules, connected by highly charged stretched 'strings' attempted to quantify the qualitative necklace model, by suggesting a zero approximation model, in which the longest neutral segment of the polyampholyte forms a globule, while the remaining part will form a tail. Expanding this approximation, we suggest a specific necklace-type structure for the ground state of randomly charged polyampholyte's, where all the neutral parts of the chain compact into globules: The longest neutral segment compacts into a globule; in the remaining part of the chain, the longest neutral segment (the second longest neutral segment) compacts into a globule, then the third, and so on. A random sequence of charges is equivalent to a random walk, and a neutral segment is equivalent to a loop inside the random walk. We use analytical and Monte Carlo methods to investigate the size distribution of loops in a one-dimensional random walk. We show that the length of the nth longest neutral segment in a sequence of N monomers (or equivalently, the nth longest loop in a random walk of N steps) is proportional to N/n 2 , while the mean number of neutral segments increases as √N. The polyampholytes in the ground state within our model is found to have an average linear size proportional to dN, and an average surface area proportional to N 2/3

  9. Ground-state structures of Hafnium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Ng, Wei Chun; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technoloty, Multimedia University, Melaca Campus, 75450 Melaka (Malaysia)

    2015-04-24

    Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.

  10. Magnetic ground states in nanocuboids of cubic magnetocrystalline anisotropy

    Energy Technology Data Exchange (ETDEWEB)

    Bonilla, F.J., E-mail: fbonilla@cicenergigune.com; Lacroix, L.-M.; Blon, T., E-mail: thomas.blon@insa-toulouse.fr

    2017-04-15

    Flower and easy-axis vortex states are well-known magnetic configurations that can be stabilized in small particles. However, <111> vortex (V<111>), i.e. a vortex state with its core axis along the hard-axis direction, has been recently evidenced as a stable configuration in Fe nanocubes of intermediate sizes in the flower/vortex transition. In this context, we present here extensive micromagnetic simulations to determine the different magnetic ground states in ferromagnetic nanocuboids exhibiting cubic magnetocrystalline anisotropy (MCA). Focusing our study in the single-domain/multidomain size range (10–50 nm), we showed that V<111> is only stable in nanocuboids exhibiting peculiar features, such as a specific size, shape and magnetic environment, contrarily to the classical flower and easy-axis vortex states. Thus, to track experimentally these V<111> states, one should focused on (i) nanocuboids exhibiting a nearly perfect cubic shape (size distorsion <12%) made of (ii) a material which combines a zero or positive MCA and a high saturation magnetization, such as Fe or FeCo; and (iii) a low magnetic field environment, V<111> being only observed in virgin or remanent states. - Highlights: • The <111> vortex is numerically determined in nanocubes of cubic anisotropy. • It constitutes an intermediate state in the single-domain limit. • Such a vortex can only be stabilized in perfect or slightly deformed nanocuboids. • It exists in nanocuboids made of materials with zero or positive cubic anisotropy. • The associated magnetization reversal is described by a rotation of the vortex axis.

  11. Ground state of high-density matter

    Science.gov (United States)

    Copeland, ED; Kolb, Edward W.; Lee, Kimyeong

    1988-01-01

    It is shown that if an upper bound to the false vacuum energy of the electroweak Higgs potential is satisfied, the true ground state of high-density matter is not nuclear matter, or even strange-quark matter, but rather a non-topological soliton where the electroweak symmetry is exact and the fermions are massless. This possibility is examined in the standard SU(3) sub C tensor product SU(2) sub L tensor product U(1) sub Y model. The bound to the false vacuum energy is satisfied only for a narrow range of the Higgs boson masses in the minimal electroweak model (within about 10 eV of its minimum allowed value of 6.6 GeV) and a somewhat wider range for electroweak models with a non-minimal Higgs sector.

  12. Is the ground state of Yang-Mills theory Coulombic?

    OpenAIRE

    Heinzl, Thomas; Ilderton, Anton; Langfeld, Kurt; Lavelle, Martin; Lutz, Wolfgang; McMullan, David

    2008-01-01

    We study trial states modelling the heavy quark-antiquark ground state in SU(2) Yang-Mills theory. A state describing the flux tube between quarks as a thin string of glue is found to be a poor description of the continuum ground state; the infinitesimal thickness of the string leads to UV artifacts which suppress the overlap with the ground state. Contrastingly, a state which surrounds the quarks with non-abelian Coulomb fields is found to have a good overlap with the ground state for all ch...

  13. Is the ground state of Yang-Mills theory Coulombic?

    Science.gov (United States)

    Heinzl, T.; Ilderton, A.; Langfeld, K.; Lavelle, M.; Lutz, W.; McMullan, D.

    2008-08-01

    We study trial states modelling the heavy quark-antiquark ground state in SU(2) Yang-Mills theory. A state describing the flux tube between quarks as a thin string of glue is found to be a poor description of the continuum ground state; the infinitesimal thickness of the string leads to UV artifacts which suppress the overlap with the ground state. Contrastingly, a state which surrounds the quarks with non-Abelian Coulomb fields is found to have a good overlap with the ground state for all charge separations. In fact, the overlap increases as the lattice regulator is removed. This opens up the possibility that the Coulomb state is the true ground state in the continuum limit.

  14. Neutrino ground state in a dense star

    International Nuclear Information System (INIS)

    Kiers, K.; Tytgat, M.H.

    1998-01-01

    It has recently been argued that long range forces due to the exchange of massless neutrinos give rise to a very large self-energy in a dense, finite-ranged, weakly charged medium. Such an effect, if real, would destabilize a neutron star. To address this issue we have studied the related problem of a massless neutrino field in the presence of an external, static electroweak potential of finite range. To be precise, we have computed to one loop the exact vacuum energy for the case of a spherical square well potential of depth α and radius R. For small wells, the vacuum energy is reliably determined by a perturbative expansion in the external potential. For large wells, however, the perturbative expansion breaks down. A manifestation of this breakdown is that the vacuum carries a non-zero neutrino charge. The energy and neutrino charge of the ground state are, to a good approximation for large wells, those of a neutrino condensate with chemical potential μ=α. Our results demonstrate explicitly that long-range forces due to the exchange of massless neutrinos do not threaten the stability of neutron stars. copyright 1998 The American Physical Society

  15. On the ground state of Yang-Mills theory

    OpenAIRE

    Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.

    2011-01-01

    We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state ...

  16. Ergodicity, configurational entropy and free energy in pigment solutions and plant photosystems: influence of excited state lifetime.

    Science.gov (United States)

    Jennings, Robert C; Zucchelli, Giuseppe

    2014-01-01

    We examine ergodicity and configurational entropy for a dilute pigment solution and for a suspension of plant photosystem particles in which both ground and excited state pigments are present. It is concluded that the pigment solution, due to the extreme brevity of the excited state lifetime, is non-ergodic and the configurational entropy approaches zero. Conversely, due to the rapid energy transfer among pigments, each photosystem is ergodic and the configurational entropy is positive. This decreases the free energy of the single photosystem pigment array by a small amount. On the other hand, the suspension of photosystems is non-ergodic and the configurational entropy approaches zero. The overall configurational entropy which, in principle, includes contributions from both the single excited photosystems and the suspension which contains excited photosystems, also approaches zero. Thus the configurational entropy upon photon absorption by either a pigment solution or a suspension of photosystem particles is approximately zero. Copyright © 2014 Elsevier B.V. All rights reserved.

  17. Ab initio/interpolated quantum dynamics on coupled electronic states with full configuration interaction wave functions

    International Nuclear Information System (INIS)

    Thompson, K.; Martinez, T.J.

    1999-01-01

    We present a new approach to first-principles molecular dynamics that combines a general and flexible interpolation method with ab initio evaluation of the potential energy surface. This hybrid approach extends significantly the domain of applicability of ab initio molecular dynamics. Use of interpolation significantly reduces the computational effort associated with the dynamics over most of the time scale of interest, while regions where potential energy surfaces are difficult to interpolate, for example near conical intersections, are treated by direct solution of the electronic Schroedinger equation during the dynamics. We demonstrate the concept through application to the nonadiabatic dynamics of collisional electronic quenching of Li(2p). Full configuration interaction is used to describe the wave functions of the ground and excited electronic states. The hybrid approach agrees well with full ab initio multiple spawning dynamics, while being more than an order of magnitude faster. copyright 1999 American Institute of Physics

  18. Simple configuration in the capture state and the general picture of nuclear state complications

    International Nuclear Information System (INIS)

    Soloviev, V.G.

    1974-01-01

    Main concepts of a model for describing fragmentation, based on taking into account the interaction between quasiparticles and phonons are presented. Results on fragmentation of one-quasiparticle states calculations are given. General concepts of an approach based on operator form of wave function of high-excitation state are presented, and contribution of individual simple configurations to wave functions of neutron resonances is evaluated. The cases, for which the valent neutron model can be used, are shown. The structure of compound-states is discussed

  19. The ground-state phase diagrams of the spin-3/2 Ising model

    International Nuclear Information System (INIS)

    Canko, Osman; Keskin, Mustafa

    2003-01-01

    The ground-state spin configurations are obtained for the spin-3/2 Ising model Hamiltonian with bilinear and biquadratic exchange interactions and a single-ion crystal field. The interactions are assumed to be only between nearest-neighbors. The calculated ground-state phase diagrams are presented on diatomic lattices, such as the square, honeycomb and sc lattices, and triangular lattice in the (Δ/z vertical bar J vertical bar ,K/ vertical bar J vertical bar) and (H/z vertical bar J vertical bar, K/ vertical bar J vertical bar) planes

  20. On the ground state of Yang-Mills theory

    International Nuclear Information System (INIS)

    Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.

    2011-01-01

    Highlights: → The ground state overlap for sets of meson potential trial states is measured. → Non-uniform gluonic distributions are probed via Wilson loop operator. → The locally UV-regulated flux-tube operators can optimize the ground state overlap. - Abstract: We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state overlap.

  1. On the ground state for fractional quantum hall effect

    International Nuclear Information System (INIS)

    Jellal, A.

    1998-09-01

    In the present letter, we investigate the ground state wave function for an explicit model of electrons in an external magnetic field with specific inter-particle interactions. The excitation states of this model are also given. (author)

  2. Solving satisfiability problems by the ground-state quantum computer

    International Nuclear Information System (INIS)

    Mao Wenjin

    2005-01-01

    A quantum algorithm is proposed to solve the satisfiability (SAT) problems by the ground-state quantum computer. The scale of the energy gap of the ground-state quantum computer is analyzed for the 3-bit exact cover problem. The time cost of this algorithm on the general SAT problems is discussed

  3. Ground state phase diagram of extended attractive Hubbard model

    International Nuclear Information System (INIS)

    Robaszkiewicz, S.; Chao, K.A.; Micnas, R.

    1980-08-01

    The ground state phase diagram of the extended Hubbard model with intraatomic attraction has been derived in the Hartree-Fock approximation formulated in terms of the Bogoliubov variational approach. For a given value of electron density, the nature of the ordered ground state depends essentially on the sign and the strength of the nearest neighbor coupling. (author)

  4. Probing the 8He ground state via the 8He(p,t)6He reaction

    International Nuclear Information System (INIS)

    Keeley, N.; Skaza, F.; Lapoux, V.; Alamanos, N.; Auger, F.; Beaumel, D.; Becheva, E.; Blumenfeld, Y.; Delaunay, F.; Drouart, A.; Gillibert, A.; Giot, L.; Kemper, K.W.; Nalpas, L.; Pakou, A.; Pollacco, E.C.; Raabe, R.; Roussel-Chomaz, P.; Rusek, K.; Scarpaci, J.-A.; Sida, J.-L.; Stepantsov, S.; Wolski, R.

    2007-01-01

    The weakly-bound 8 He nucleus exhibits a neutron halo or thick neutron skin and is generally considered to have an α+4n structure in its ground state, with the four valence neutrons each occupying 1p 3/2 states outside the α core. The 8 He(p,t) 6 He reaction is a sensitive probe of the ground state structure of 8 He, and we present a consistent analysis of new and existing data for this reaction at incident energies of 15.7 and 61.3A MeV, respectively. Our results are incompatible with the usual assumption of a pure (1p 3/2 ) 4 structure and suggest that other configurations such as (1p 3/2 ) 2 (1p 1/2 ) 2 may be present with significant probability in the ground state wave function of 8 He

  5. Brayton Isotope Power System. Phase I. (Ground demonstration system) Configuration Control Document (CCD)

    International Nuclear Information System (INIS)

    1976-01-01

    The configuration control document (CCD) defines the BIPS-GDS configuration. The GDS configuration is similar to a conceptual flight system design, referred to as the BIPS-FS, which is discussed in App. I. The BIPS is being developed by ERDA as a 500 to 2000 W(e), 7-y life, space power system utilizing a closed Brayton cycle gas turbine engine to convert thermal energy (from an isotope heat source) to electrical energy at a net efficiency exceeding 25 percent. The CCD relates to Phase I of an ERDA Program to qualify a dynamic system for launch in the early 1980's. Phase I is a 35-month effort to provide an FS conceptual design and GDS design, fabrication, and test. The baseline is a 7-year life, 450-pound, 4800 W(t), 1300 W(e) system which will use two multihundred watt (MHW) isotope heat sources being developed

  6. α-decay half-lives of some nuclei from ground state to ground state using different nuclear potential

    Directory of Open Access Journals (Sweden)

    Akrawy Dashty T.

    2018-01-01

    Full Text Available Theoretical α-decay half-lives of some nuclei from ground state to ground state are calculated using different nuclear potential model including Coulomb proximity potential (CPPM, Royer proximity potential and Broglia and Winther 1991. The calculated values comparing with experimental data, it is observed that the CPPM model is in good agreement with the experimental data.

  7. Rethinking the Colonial State: Configurations of Power, Violence, and Agency

    DEFF Research Database (Denmark)

    Rud, Søren; Ivarsson, Søren

    2017-01-01

    The main theme of this special volume is the colonial state and its governmental practices. This chapter introduces and contextualizes the contributions by providing a brief induction to recent developments within the study of the colonial state. It then presents the contributions under three per...... perspectives which represent separate yet interrelated themes relevant for the understanding of the colonial state: practices, violence, and agency. Hereby, we also accentuate the value of a non-state-centric approach to the analysis of the colonial state....

  8. Rich Ground State Chemical Ordering in Nanoparticles: Exact Solution of a Model for Ag-Au Clusters

    DEFF Research Database (Denmark)

    Larsen, Peter Mahler; Jacobsen, Karsten Wedel; Schiøtz, Jakob

    2018-01-01

    We show that nanoparticles can have very rich ground state chemical order. This is illustrated by determining the chemical ordering of Ag-Au 309-atom Mackay icosahedral nanoparticles. The energy of the nanoparticles is described using a cluster expansion model, and a Mixed Integer Programming (MIP......) approach is used to find the exact ground state configurations for all stoichiometries. The chemical ordering varies widely between the different stoichiometries, and display a rich zoo of structures with non-trivial ordering....

  9. Ground state energy fluctuations in the nuclear shell model

    International Nuclear Information System (INIS)

    Velazquez, Victor; Hirsch, Jorge G.; Frank, Alejandro; Barea, Jose; Zuker, Andres P.

    2005-01-01

    Statistical fluctuations of the nuclear ground state energies are estimated using shell model calculations in which particles in the valence shells interact through well-defined forces, and are coupled to an upper shell governed by random 2-body interactions. Induced ground-state energy fluctuations are found to be one order of magnitude smaller than those previously associated with chaotic components, in close agreement with independent perturbative estimates based on the spreading widths of excited states

  10. On calculations of the ground state energy in quantum mechanics

    International Nuclear Information System (INIS)

    Efimov, G.V.

    1991-02-01

    In nonrelativistic quantum mechanics the Wick-ordering method called the oscillator representation suggested to calculate the ground-state energy for a wide class of potentials allowing the existence of a bound state. The following examples are considered: the orbital excitations of the ground-state in the Coulomb plus linear potential, the Schroedinger equation with a ''relativistic'' kinetic energy √p 2 +m 2 , the Coulomb three-body problem. (author). 22 refs, 2 tabs

  11. Entanglement of two ground state neutral atoms using Rydberg blockade

    DEFF Research Database (Denmark)

    Miroshnychenko, Yevhen; Browaeys, Antoine; Evellin, Charles

    2011-01-01

    We report on our recent progress in trapping and manipulation of internal states of single neutral rubidium atoms in optical tweezers. We demonstrate the creation of an entangled state between two ground state atoms trapped in separate tweezers using the effect of Rydberg blockade. The quality...... of the entanglement is measured using global rotations of the internal states of both atoms....

  12. Simple configurations in the capture state and the general picture of nuclear state complications

    International Nuclear Information System (INIS)

    Soloviev, V.G.

    1975-01-01

    It is asserted that the effective nuclear forces and the methods of solving the many-body problem may serve as a basis for describing states of low, intermediate and high excitation energy. It is indicated that it is important to study nuclear structure complications with increasing excitation energy and fragmentation of single particle and many-particle states. The foundations of the model for describing fragmentation which is based on the account of the quadiparticle-phonon interaction are presented. The results of calculations of fragmentation for the (631)(spin down),(620)(spin up), (640)(spin up) and (600)(spin up) one-quasiparticle states in 239 U are given. It is shown that the state strength is distributed over a wide energy interval, the distribution maximum is shifted down with respect to the single-particle energy. The degree of fragmentation is shown to depend strongly on the position of the single-particle level with respect to the Fermi level. A modified version of the model is given for treating highly excited states of the type of giant resonances and for studying their influence on the structure of states of intermediate excitation energy. The general assumptions of the approach based on the operator form of the wave function of highly excited states are presented, and the contribution of individual simple configurations to the neutron resonance wave functions is estimated. It is shown in which case the valence neutron can be employed. The compound-state structure is discussed. (Auth.)

  13. On the ground state of Yang-Mills theory

    Science.gov (United States)

    Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.

    2011-08-01

    We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state overlap.

  14. Exponentially Biased Ground-State Sampling of Quantum Annealing Machines with Transverse-Field Driving Hamiltonians.

    Science.gov (United States)

    Mandrà, Salvatore; Zhu, Zheng; Katzgraber, Helmut G

    2017-02-17

    We study the performance of the D-Wave 2X quantum annealing machine on systems with well-controlled ground-state degeneracy. While obtaining the ground state of a spin-glass benchmark instance represents a difficult task, the gold standard for any optimization algorithm or machine is to sample all solutions that minimize the Hamiltonian with more or less equal probability. Our results show that while naive transverse-field quantum annealing on the D-Wave 2X device can find the ground-state energy of the problems, it is not well suited in identifying all degenerate ground-state configurations associated with a particular instance. Even worse, some states are exponentially suppressed, in agreement with previous studies on toy model problems [New J. Phys. 11, 073021 (2009)NJOPFM1367-263010.1088/1367-2630/11/7/073021]. These results suggest that more complex driving Hamiltonians are needed in future quantum annealing machines to ensure a fair sampling of the ground-state manifold.

  15. Ground State Energy of the Modified Nambu-Goto String

    Science.gov (United States)

    Hadasz, Leszek

    We calculate, using zeta function regularization method, semiclassical energy of the Nambu-Goto string supplemented with the boundary, Gauss-Bonnet term in the action and discuss the tachyonic ground state problem.

  16. Ground state energy of the modified Nambu-Goto string

    OpenAIRE

    Hadasz, Leszek

    1997-01-01

    We calculate, using zeta function regularization method, semiclassical energy of the Nambu-Goto string supplemented with the boundary, Gauss-Bonnet term in the action and discuss the tachyonic ground state problem.

  17. Approximating the ground state of gapped quantum spin systems

    Energy Technology Data Exchange (ETDEWEB)

    Michalakis, Spyridon [Los Alamos National Laboratory; Hamza, Eman [NON LANL; Nachtergaele, Bruno [NON LANL; Sims, Robert [NON LANL

    2009-01-01

    We consider quantum spin systems defined on finite sets V equipped with a metric. In typical examples, V is a large, but finite subset of Z{sup d}. For finite range Hamiltonians with uniformly bounded interaction terms and a unique, gapped ground state, we demonstrate a locality property of the corresponding ground state projector. In such systems, this ground state projector can be approximated by the product of observables with quantifiable supports. In fact, given any subset {chi} {contained_in} V the ground state projector can be approximated by the product of two projections, one supported on {chi} and one supported on {chi}{sup c}, and a bounded observable supported on a boundary region in such a way that as the boundary region increases, the approximation becomes better. Such an approximation was useful in proving an area law in one dimension, and this result corresponds to a multi-dimensional analogue.

  18. Ground-state candidate for the classical dipolar kagome Ising antiferromagnet

    Science.gov (United States)

    Chioar, I. A.; Rougemaille, N.; Canals, B.

    2016-06-01

    We have investigated the low-temperature thermodynamic properties of the classical dipolar kagome Ising antiferromagnet using Monte Carlo simulations, in the quest for the ground-state manifold. In spite of the limitations of a single-spin-flip approach, we managed to identify certain ordering patterns in the low-temperature regime and we propose a candidate for this unknown state. This configuration presents some intriguing features and is fully compatible with the extrapolations of the at-equilibrium thermodynamic behavior sampled so far, making it a very likely choice for the dipolar long-range ordered state of the classical kagome Ising antiferromagnet.

  19. The ground state energy of a classical gas

    International Nuclear Information System (INIS)

    Conlon, J.G.

    1983-01-01

    The ground state energy of a classical gas is treated using a probability function for the position of the particles and a potential function. The lower boundary for the energy when the particle number is large is defined as ground state energy. The coulomb gas consisting of positive and negative particles is also treated (fixed and variable density case) the stability of the relativistic system is investigated as well. (H.B.)

  20. Theory of ground state factorization in quantum cooperative systems.

    Science.gov (United States)

    Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio

    2008-05-16

    We introduce a general analytic approach to the study of factorization points and factorized ground states in quantum cooperative systems. The method allows us to determine rigorously the existence, location, and exact form of separable ground states in a large variety of, generally nonexactly solvable, spin models belonging to different universality classes. The theory applies to translationally invariant systems, irrespective of spatial dimensionality, and for spin-spin interactions of arbitrary range.

  1. Loading Configurations and Ground Reaction Forces During Treadmill Running in Weightlessness

    Science.gov (United States)

    DeWitt, John; Schaffner, Grant; Blazine, Kristi; Bentley, Jason; Laughlin, Mitzi; Loehr, James; Hagan, Donald

    2003-01-01

    Studies have shown losses in bone mineral density of 1-2% per month in critical weight bearing areas such as the proximal femur during long-term space flight (Grigoriev, 1998). The astronauts currently onboard the International Space Station (ISS) use a treadmill as an exercise countermeasure to bone loss that occurs as a result of prolonged exposure to weightlessness. A crewmember exercising on the treadmill is attached by a harness and loading device. Ground reaction forces are obtained through the loading device that pulls the crewn1ember towards the treadmill surface during locomotion. McCrory et al. (2002) found that the magnitude of the peak ground reaction force (pGRF) during horizontal suspension running, or simulated weightlessness, was directly related to the load applied to the subject. It is thought that strain magnitude and strain rate affects osteogenesis, and is a function of the magnitude and rate of change of the ground reaction force. While it is not known if a minimum stimulus exists for osteogenesis, it has been hypothesized that in order to replicate the bone formation occurring in normal gravity (1 G), the exercise in weightlessness should mimic the forces that occur on earth. Specifically, the pGRF obtained in weightlessness should be comparable to that achieved in 1 G.

  2. Novel target configurations for selective ionization state studies in molybdenum

    International Nuclear Information System (INIS)

    Ilcisin, K.J.; Feldman, U.; Schwob, J.L.; Wouters, A.; Suckewer, S.; Princeton Univ., NJ

    1990-03-01

    Details of experiments aimed at achieving low ionization state selectivity in molybdenum are presented. Targets are excited with a 10 J CO 2 laser and the resultant VUV spectrum (300--700 Angstrom) has been studied. Combinations of focal spot size, target depth, and target geometries are compared. Simple attenuation of energy is shown not to vary ionization stage composition significantly. Experiments conducted with grazing incidence targets result only in a hot plasma. Modular targets with cooling cylinders of various radii demonstrated good selectivity of the ionization states, but with low absolute signals. Finally, results from combinations of focal spot adjustment and radiative cooling illustrate increased control over desired plasma temperature and density for spectroscopic studies of molybdenum. 7 refs., 14 figs

  3. Simulation and optimisation of a ground source heat pump with different ground heat exchanger configurations for a single-family residential house

    DEFF Research Database (Denmark)

    Pavlov, Georgi Krasimiroy; Olesen, Bjarne W.

    2012-01-01

    In the future there will be an increased demand for energy efficient cooling of residential buildings. Therefore it is essential to develop cooling concepts that are passive and/or using very little primary energy. A possible solution is a ground source heat pump combined with a low-temperature h....... For the studied geographical location, passive cooling by bypassing the heat pump and using only the ground heat exchanger can provide acceptable room temperatures.......In the future there will be an increased demand for energy efficient cooling of residential buildings. Therefore it is essential to develop cooling concepts that are passive and/or using very little primary energy. A possible solution is a ground source heat pump combined with a low......-temperature heating and high-temperature cooling system. The present work evaluates the performance in relation to thermal comfort and energy consumption of a GSHP with different GHE concepts. The different configurations are analyzed being part of the energy supply system of a low-energy residential house...

  4. Ground-Water Availability in the United States

    Science.gov (United States)

    Reilly, Thomas E.; Dennehy, Kevin F.; Alley, William M.; Cunningham, William L.

    2008-01-01

    Ground water is among the Nation's most important natural resources. It provides half our drinking water and is essential to the vitality of agriculture and industry, as well as to the health of rivers, wetlands, and estuaries throughout the country. Large-scale development of ground-water resources with accompanying declines in ground-water levels and other effects of pumping has led to concerns about the future availability of ground water to meet domestic, agricultural, industrial, and environmental needs. The challenges in determining ground-water availability are many. This report examines what is known about the Nation's ground-water availability and outlines a program of study by the U.S. Geological Survey Ground-Water Resources Program to improve our understanding of ground-water availability in major aquifers across the Nation. The approach is designed to provide useful regional information for State and local agencies who manage ground-water resources, while providing the building blocks for a national assessment. The report is written for a wide audience interested or involved in the management, protection, and sustainable use of the Nation's water resources.

  5. Accurate adiabatic energy surfaces for the ground and first excited states of He2+

    International Nuclear Information System (INIS)

    Lee, E.P.F.

    1993-01-01

    Different factors affecting the accuracy of the computed energy surfaces of the ground and first excited state of He 2 + have been examined, including the choice of the one-and many-particle bases, the configurational space in the MRCI (multi-reference configuration interaction) calculations and other corrections such as the Davidson and the full counterpoise (CP) correction. From basis-variation studies, it was concluded that multi-reference direct-CI calculations (MRDCI) using CASSCF MOs and/or natural orbitals (NOs) from a smaller CISD calculation, gave results close to full CI. The computed dissociation energies, D e , for the ground and first excited state of He 2 + were 2.4670 (2.4659) eV and 17.2 (17.1) cm -1 , respectively, at the highest level [without and with CP correction for basis-set superposition errors (BSSE)] of calculation with an [11s8p3d1f] GTO contraction, in reasonably good agreement with previous calculations, and estimated correct values, where available. It is believed that the computed D e , and the energy surface for the first excited state should be reasonably accurate. However, for the ground state, the effects of multiple f functions and/or functions of higher angular momentum have not been investigated owing to limitation of the available computing resources. This is probably the only weakness is the present study. (Author)

  6. Numerical simulations of oscillating soliton stars: Excited states in spherical symmetry and ground state evolutions in 3D

    International Nuclear Information System (INIS)

    Balakrishna, Jayashree; Bondarescu, Ruxandra; Daues, Gregory; Bondarescu, Mihai

    2008-01-01

    Excited state soliton stars are studied numerically for the first time. The stability of spherically symmetric S-branch excited state oscillatons under radial perturbations is investigated using a 1D code. We find that these stars are inherently unstable either migrating to the ground state or collapsing to black holes. Higher excited state configurations are observed to cascade through intermediate excited states during their migration to the ground state. This is similar to excited state boson stars [J. Balakrishna, E. Seidel, and W.-M. Suen, Phys. Rev. D 58, 104004 (1998).]. Ground state oscillatons are then studied in full 3D numerical relativity. Finding the appropriate gauge condition for the dynamic oscillatons is much more challenging than in the case of boson stars. Different slicing conditions are explored, and a customized gauge condition that approximates polar slicing in spherical symmetry is implemented. Comparisons with 1D results and convergence tests are performed. The behavior of these stars under small axisymmetric perturbations is studied and gravitational waveforms are extracted. We find that the gravitational waves damp out on a short time scale, enabling us to obtain the complete waveform. This work is a starting point for the evolution of real scalar field systems with arbitrary symmetries

  7. Derivation of novel human ground state naive pluripotent stem cells.

    Science.gov (United States)

    Gafni, Ohad; Weinberger, Leehee; Mansour, Abed AlFatah; Manor, Yair S; Chomsky, Elad; Ben-Yosef, Dalit; Kalma, Yael; Viukov, Sergey; Maza, Itay; Zviran, Asaf; Rais, Yoach; Shipony, Zohar; Mukamel, Zohar; Krupalnik, Vladislav; Zerbib, Mirie; Geula, Shay; Caspi, Inbal; Schneir, Dan; Shwartz, Tamar; Gilad, Shlomit; Amann-Zalcenstein, Daniela; Benjamin, Sima; Amit, Ido; Tanay, Amos; Massarwa, Rada; Novershtern, Noa; Hanna, Jacob H

    2013-12-12

    Mouse embryonic stem (ES) cells are isolated from the inner cell mass of blastocysts, and can be preserved in vitro in a naive inner-cell-mass-like configuration by providing exogenous stimulation with leukaemia inhibitory factor (LIF) and small molecule inhibition of ERK1/ERK2 and GSK3β signalling (termed 2i/LIF conditions). Hallmarks of naive pluripotency include driving Oct4 (also known as Pou5f1) transcription by its distal enhancer, retaining a pre-inactivation X chromosome state, and global reduction in DNA methylation and in H3K27me3 repressive chromatin mark deposition on developmental regulatory gene promoters. Upon withdrawal of 2i/LIF, naive mouse ES cells can drift towards a primed pluripotent state resembling that of the post-implantation epiblast. Although human ES cells share several molecular features with naive mouse ES cells, they also share a variety of epigenetic properties with primed murine epiblast stem cells (EpiSCs). These include predominant use of the proximal enhancer element to maintain OCT4 expression, pronounced tendency for X chromosome inactivation in most female human ES cells, increase in DNA methylation and prominent deposition of H3K27me3 and bivalent domain acquisition on lineage regulatory genes. The feasibility of establishing human ground state naive pluripotency in vitro with equivalent molecular and functional features to those characterized in mouse ES cells remains to be defined. Here we establish defined conditions that facilitate the derivation of genetically unmodified human naive pluripotent stem cells from already established primed human ES cells, from somatic cells through induced pluripotent stem (iPS) cell reprogramming or directly from blastocysts. The novel naive pluripotent cells validated herein retain molecular characteristics and functional properties that are highly similar to mouse naive ES cells, and distinct from conventional primed human pluripotent cells. This includes competence in the generation

  8. Ground state correlations and structure of odd spherical nuclei

    International Nuclear Information System (INIS)

    Mishev, S.; Voronov, V. V.

    2006-01-01

    It is well known that the Pauli principle plays a substantial role at low energies because the phonon operators are not ideal boson operators. Calculating the exact commutators between the quasiparticle and phonon operators one can take into account the Pauli principle corrections. Besides the ground state correlations due to the quasiparticle interaction in the ground state influence the single particle fragmentation as well. In this paper, we generalize the basic QPM equations to account for both mentioned effects. As an illustration of our approach, calculations on the structure of the low-lying states in "1"3"1Ba have been performed.

  9. Ground state correlations and structure of odd spherical nuclei

    International Nuclear Information System (INIS)

    Mishev, S.; Voronov, V.V.

    2008-01-01

    It is well known that the Pauli principle plays a substantial role at low energies because the phonon operators are not ideal boson operators. Calculating the exact commutators between the quasiparticle and phonon operators one can take into account the Pauli principle corrections. Besides, the ground state correlations due to the quasiparticle interaction in the ground state influence the single-particle fragmentation as well. In this paper, we generalize the basic equations of the quasiparticle-phonon nuclear model to account for both effects mentioned. As an illustration of our approach, calculations on the structure of the low-lying states in 133 Ba have been performed

  10. High-speed ground transportation development outside United States

    Energy Technology Data Exchange (ETDEWEB)

    Eastham, T.R. [Queen`s Univ., Kingston, Ontario (United Kingdom)

    1995-09-01

    This paper surveys the state of high-speed (in excess of 200 km/h) ground-transportation developments outside the United States. Both high-speed rail and Maglev systems are covered. Many vehicle systems capable of providing intercity service in the speed range 200--500 km/h are or will soon be available. The current state of various technologies, their implementation, and the near-term plans of countries that are most active in high-speed ground transportation development are reported.

  11. Tricriticality for dimeric Coulomb molecular crystals in ground state

    Science.gov (United States)

    Travěnec, Igor; Šamaj, Ladislav

    2017-12-01

    We study the ground-state properties of a system of dimers. Each dimer consists in a pair of equivalent charges at a fixed distance, immersed in a neutralizing homogeneous background. All charges interact pairwisely by Coulomb potential. The dimer centers form a two-dimensional rectangular lattice with the aspect ratio α\\in [0, 1] and each dimer is allowed to rotate around its center. The previous numerical simulations, made for the more general Yukawa interaction, indicate that only two basic dimer configurations can appear: either all dimers are parallel or they have two different angle orientations within alternating (checkerboard) sublattices. As the dimer size increases, two second-order phase transitions, related to two kinds of the symmetry breaking in dimer’s orientations, were reported. In this paper, we use a recent analytic method based on an expansion of the interaction energy in Misra functions which converges quickly and provides an analytic derivation of the critical behaviour. Our main result is that there exists a specific aspect ratio of the rectangular lattice α^*=0.714 106 840 000 71\\ldots which divides the space of model’s phases onto two distinct regions. If the lattice aspect ratio α>α* , we recover both types of the second-order phase transitions and find that they are of mean-field type with the critical exponent β = 1/2 . If 0.711 535≤slantα<α* , the phase transition associated with the discontinuity of dimer’s angles on alternating sublattices becomes of first order. For α=α* , the first- and second-order phase transitions meet at the tricritical point, characterized by the different critical index β = 1/4 . Such phenomenon is known from literature about the Landau theory of one-component fields, but in our two-component version the scenario is more complicated: the component which is already in the symmetry-broken state at the tricritical point also interferes and exhibits unexpectedly the mean-field singular

  12. Real-Time Simulation of Coaxial Rotor Configurations with Combined Finite State Dynamic Wake and VPM

    OpenAIRE

    Zhao, Jinggen; He, Chengjian

    2017-01-01

    This paper describes a first-principle based finite state dynamic rotor wake model that addresses the complex aerodynamic interference inherent to coaxial rotor configurations in support of advanced vertical lift aircraft simulation, design, and analysis. The high fidelity rotor dynamic wake solution combines an enhanced real-time finite state dynamic wake model (DYW) with a first-principle based viscous Vortex Particle Method (VPM). The finite state dynamic wake model provides a state-spa...

  13. Probing quantum frustrated systems via factorization of the ground state.

    Science.gov (United States)

    Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio

    2010-05-21

    The existence of definite orders in frustrated quantum systems is related rigorously to the occurrence of fully factorized ground states below a threshold value of the frustration. Ground-state separability thus provides a natural measure of frustration: strongly frustrated systems are those that cannot accommodate for classical-like solutions. The exact form of the factorized ground states and the critical frustration are determined for various classes of nonexactly solvable spin models with different spatial ranges of the interactions. For weak frustration, the existence of disentangling transitions determines the range of applicability of mean-field descriptions in biological and physical problems such as stochastic gene expression and the stability of long-period modulated structures.

  14. A comparative icMRCI study of some NO+, NO and NO- electronic ground state properties

    International Nuclear Information System (INIS)

    Polak, R.; Fiser, J.

    2004-01-01

    Potential energy, electric field gradient (EFG) at both nuclei, and electric dipole moment functions for the electronic ground states of NO + , NO and NO - were calculated at the internally contracted multireference configuration interaction (icMRCI) level using augmented correlation-consistent basis sets. The changes in the EFG's with internuclear separation R were used to interpret the character of bonding in the triad of NO species. The vibrational dependences of the electric properties were estimated and the EFG's were employed to determine the 14 N nuclear quadrupole coupling constants. The effects of the choice of the basis set and reference configuration space were investigated. While the results obtained for NO + and NO served primarily to assess the quality of calculations by comparison with available experimental and theoretical data, new information was obtained on NO - , including electric property functions and some notions about the existence of metastable states

  15. Fast Preparation of Critical Ground States Using Superluminal Fronts

    Science.gov (United States)

    Agarwal, Kartiek; Bhatt, R. N.; Sondhi, S. L.

    2018-05-01

    We propose a spatiotemporal quench protocol that allows for the fast preparation of ground states of gapless models with Lorentz invariance. Assuming the system initially resides in the ground state of a corresponding massive model, we show that a superluminally moving "front" that locally quenches the mass, leaves behind it (in space) a state arbitrarily close to the ground state of the gapless model. Importantly, our protocol takes time O (L ) to produce the ground state of a system of size ˜Ld (d spatial dimensions), while a fully adiabatic protocol requires time ˜O (L2) to produce a state with exponential accuracy in L . The physics of the dynamical problem can be understood in terms of relativistic rarefaction of excitations generated by the mass front. We provide proof of concept by solving the proposed quench exactly for a system of free bosons in arbitrary dimensions, and for free fermions in d =1 . We discuss the role of interactions and UV effects on the free-theory idealization, before numerically illustrating the usefulness of the approach via simulations on the quantum Heisenberg spin chain.

  16. Ground-state fidelity in the BCS-BEC crossover

    International Nuclear Information System (INIS)

    Khan, Ayan; Pieri, Pierbiagio

    2009-01-01

    The ground-state fidelity has been introduced recently as a tool to investigate quantum phase transitions. Here, we apply this concept in the context of a crossover problem. Specifically, we calculate the fidelity susceptibility for the BCS ground-state wave function, when the intensity of the fermionic attraction is varied from weak to strong in an interacting Fermi system, through the BCS-Bose-Einstein Condensation crossover. Results are presented for contact and finite-range attractive potentials and for both continuum and lattice models. We conclude that the fidelity susceptibility can be useful also in the context of crossover problems.

  17. Measurement of the ground-state hyperfine splitting of antihydrogen

    CERN Document Server

    Juhász, B; Federmann, S

    2011-01-01

    The ASACUSA collaboration at the Antiproton Decelerator of CERN is planning to measure the ground-state hyperfine splitting of antihydrogen using an atomic beam line, consisting of a cusp trap as a source of partially polarized antihydrogen atoms, a radiofrequency spin-flip cavity, a superconducting sextupole magnet as spin analyser, and an antihydrogen detector. This will be a measurement of the antiproton magnetic moment, and also a test of the CPT invariance. Monte Carlo simulations predict that the antihydrogen ground-state hyperfine splitting can be determined with a relative precision of ~10−7. The first preliminary measurements of the hyperfine transitions will start in 2011.

  18. Electrical-field-induced magnetic Skyrmion ground state in a two-dimensional chromium tri-iodide ferromagnetic monolayer

    Science.gov (United States)

    Liu, Jie; Shi, Mengchao; Mo, Pinghui; Lu, Jiwu

    2018-05-01

    Using fully first-principles non-collinear self-consistent field density functional theory (DFT) calculations with relativistic spin-orbital coupling effects, we show that, by applying an out-of-plane electrical field on a free-standing two-dimensional chromium tri-iodide (CrI3) ferromagnetic monolayer, the Néel-type magnetic Skyrmion spin configurations become more energetically-favorable than the ferromagnetic spin configurations. It is revealed that the topologically-protected Skyrmion ground state is caused by the breaking of inversion symmetry, which induces the non-trivial Dzyaloshinskii-Moriya interaction (DMI) and the energetically-favorable spin-canting configuration. Combining the ferromagnetic and the magnetic Skyrmion ground states, it is shown that 4-level data can be stored in a single monolayer-based spintronic device, which is of practical interests to realize the next-generation energy-efficient quaternary logic devices and multilevel memory devices.

  19. Coherent Control of Ground State NaK Molecules

    Science.gov (United States)

    Yan, Zoe; Park, Jee Woo; Loh, Huanqian; Will, Sebastian; Zwierlein, Martin

    2016-05-01

    Ultracold dipolar molecules exhibit anisotropic, tunable, long-range interactions, making them attractive for the study of novel states of matter and quantum information processing. We demonstrate the creation and control of 23 Na40 K molecules in their rovibronic and hyperfine ground state. By applying microwaves, we drive coherent Rabi oscillations of spin-polarized molecules between the rotational ground state (J=0) and J=1. The control afforded by microwave manipulation allows us to pursue engineered dipolar interactions via microwave dressing. By driving a two-photon transition, we are also able to observe Ramsey fringes between different J=0 hyperfine states, with coherence times as long as 0.5s. The realization of long coherence times between different molecular states is crucial for applications in quantum information processing. NSF, AFOSR- MURI, Alfred P. Sloan Foundation, DARPA-OLE

  20. Dissociation energy of the ground state of NaH

    International Nuclear Information System (INIS)

    Huang, Hsien-Yu; Lu, Tsai-Lien; Whang, Thou-Jen; Chang, Yung-Yung; Tsai, Chin-Chun

    2010-01-01

    The dissociation energy of the ground state of NaH was determined by analyzing the observed near dissociation rovibrational levels. These levels were reached by stimulated emission pumping and fluorescence depletion spectroscopy. A total of 114 rovibrational levels in the ranges 9≤v '' ≤21 and 1≤J '' ≤14 were assigned to the X 1 Σ + state of NaH. The highest vibrational level observed was only about 40 cm -1 from the dissociation limit in the ground state. One quasibound state, above the dissociation limit and confined by the centrifugal barrier, was observed. Determining the vibrational quantum number at dissociation v D from the highest four vibrational levels yielded the dissociation energy D e =15 815±5 cm -1 . Based on new observations and available data, a set of Dunham coefficients and the rotationless Rydberg-Klein-Rees curve were constructed. The effective potential curve and the quasibound states were discussed.

  1. Three-body problem in the ground-state representation

    International Nuclear Information System (INIS)

    Gonzalez, A.

    1993-01-01

    The ground-state probability density of a three-body system is used to construct a classical potential U whose minimum coincides exactly with the ground-state energy. The spectrum of excited states may approximately be obtained by imposing quasiclassical quantization conditions over the classical motion in U. We show nontrivial one-dimensional models in which either this quantization condition is exact or considerably improves the usual semiclassical quantization. For three-dimensional problems, the small-oscillation frequencies in states with total angular momentum L = 0 are computed. These frequencies could represent an improvement over the frequencies of triatomic molecules computed with the use of ordinary quasiclassics for the motion of the nuclei in the molecular term. By providing a semiclassical description of the first excited quantum states, the sketched approach rises some interesting questions such as, for example, the relevance (once again) of classical chaos to quantum mechanics

  2. Configuration mixing calculations with basis states obtained from constrained variational methods

    International Nuclear Information System (INIS)

    Miller, H.G.; Schroeder, H.P.

    1982-01-01

    Configuration mixing calculations have been performed in 20 Ne using basis states which are energetically the lowest-lying solutions of the constrained Hartree-Fock equations with an angular momentum constraint of the form 2 > = J(J + 1), For J = 6, very good agreement with the lower-lying 6 + states in an exact eigenvalue spectrum has been obtained with relatively few PAV-K mixed CHF basis states. (orig.)

  3. Interaction potentials for multiquark states from instantons and other background gauge field configurations

    International Nuclear Information System (INIS)

    Warner, R.C.; Joshi, G.C.

    1979-01-01

    A simple rule is presented for calculating the contributions to the interaction potentials between constituent particles for a family of multiquark states, due to the presence of a semi-classical gauge field configuration which exists in a single SU(2) subgroup of colour SU(3). In multiquark states beyond the baryon many-body potential terms are found. The static (Wilson loop) limit is sufficient to elucidate the dependence of the potential on the colour structure of the multiquark state

  4. Ground state of the parallel double quantum dot system.

    Science.gov (United States)

    Zitko, Rok; Mravlje, Jernej; Haule, Kristjan

    2012-02-10

    We resolve the controversy regarding the ground state of the parallel double quantum dot system near half filling. The numerical renormalization group predicts an underscreened Kondo state with residual spin-1/2 magnetic moment, ln2 residual impurity entropy, and unitary conductance, while the Bethe ansatz solution predicts a fully screened impurity, regular Fermi-liquid ground state, and zero conductance. We calculate the impurity entropy of the system as a function of the temperature using the hybridization-expansion continuous-time quantum Monte Carlo technique, which is a numerically exact stochastic method, and find excellent agreement with the numerical renormalization group results. We show that the origin of the unconventional behavior in this model is the odd-symmetry "dark state" on the dots.

  5. A Ground State Tri-pí-Methane Rearrangement

    Czech Academy of Sciences Publication Activity Database

    Zimmerman, H. E.; Církva, Vladimír; Jiang, L.

    2000-01-01

    Roč. 41, č. 49 (2000), s. 9585-9587 ISSN 0040-4039 Institutional research plan: CEZ:AV0Z4072921 Keywords : tri-pi-methane * ground state Subject RIV: CC - Organic Chemistry Impact factor: 2.558, year: 2000

  6. Calculations of the ground state of 16O

    International Nuclear Information System (INIS)

    Pieper, S.C.

    1989-01-01

    One of the central problems in nuclear physics is the description of nuclei as systems of nucleons interacting via realistic potentials. There are two main aspects of this problem: specification of the Hamiltonian, and calculation of the ground states of nuclei with the given interaction. Realistic interactions must contain both two- and three-nucleon potentials and these potentials have a complicated non-central operator structure consisting, for example, of spin, isospin and tensor dependences. This structure results in formidable many-body problems in the computation of the ground states of nuclei. At present, reliable solutions of the Faddeev equations for the A = 3 nuclei with such interactions are routine. Recently, Carlson has made an essentially exact GFMC calculation of the He ground state using just a two-nucleon interaction, and there are reliable variational calculations for more complete potential models. Nuclear matter calculations can also be made with reasonable reliability. However, there have been very few calculations of nuclei with A > 5 using realistic interactions, and none with a modern three-nucleon interaction. In the present paper I present a new technique for variational calculations for such nuclei and apply it to the ground state of 16 O. 15 refs., 2 figs., 3 tabs

  7. Ground state energy of a polaron in a superlattice

    International Nuclear Information System (INIS)

    Mensah, S.Y.; Allotey, F.K.A.; Nkrumah, G.; Mensah, N.G.

    2000-10-01

    The ground state energy of a polaron in a superlattice was calculated using the double-time Green functions. The effective mass of the polaron along the planes perpendicular to the superlattice axis was also calculated. The dependence of the ground state energy and the effective mass along the planes perpendicular to the superlattice axis on the electron-phonon coupling constant α and on the superlattice parameters (i.e. the superlattice period d and the bandwidth Δ) were studied. It was observed that if an infinite square well potential is assumed, the ground state energy of the polaron decreases (i.e. becomes more negative) with increasing α and d, but increases with increasing Δ. For small values of α, the polaron ground state energy varies slowly with Δ, becoming approximately constant for large Δ. The effective mass along the planes perpendicular to the superlattice axis was found to be approximately equal to the mass of an electron for all typical values of α, d and Δ. (author)

  8. Observation of Hyperfine Transitions in Trapped Ground-State Antihydrogen

    CERN Document Server

    Olin, Arthur

    2015-01-01

    This paper discusses the first observation of stimulated magnetic resonance transitions between the hyperfine levels of trapped ground state atomic antihydrogen, confirming its presence in the ALPHA apparatus. Our observations show that these transitions are consistent with the values in hydrogen to within 4~parts~in~$10^3$. Simulations of the trapped antiatoms in a microwave field are consistent with our measurements.

  9. Search for C+ C clustering in Mg ground state

    Indian Academy of Sciences (India)

    2017-01-04

    Jan 4, 2017 ... Finite-range knockout theory predictions were much larger for (12C,212C) reaction, indicating a very small 12C−12C clustering in 24Mg. (g.s.) . Our present results contradict most of the proposed heavy cluster (12C+12C) structure models for the ground state of 24Mg. Keywords. Direct nuclear reactions ...

  10. α-clustering in the ground state of 40Ca

    International Nuclear Information System (INIS)

    Michel, F.

    1976-01-01

    The anomalous large angle scattering observed in 40 Ca(α, α) is studied in the frame of a semi-microscopic model taking into account the presence of α-correlations in the ground state of 40 Ca. The calculations, performed between 18 and 29 MeV, assert the potential, non resonant nature of the phenomenon. (Auth.)

  11. Ground states of the massless Derezinski-Gerard model

    International Nuclear Information System (INIS)

    Ohkubo, Atsushi

    2009-01-01

    We consider the massless Derezinski-Gerard model introduced by Derezinski and Gerard in 1999. We give a sufficient condition for the existence of a ground state of the massless Derezinski-Gerard model without the assumption that the Hamiltonian of particles has compact resolvent.

  12. Magnetic excitons in singlet-ground-state ferromagnets

    DEFF Research Database (Denmark)

    Birgeneau, R.J.; Als-Nielsen, Jens Aage; Bucher, E.

    1971-01-01

    The authors report measurements of the dispersion of singlet-triplet magnetic excitons as a function of temperature in the singlet-ground-state ferromagnets fcc Pr and Pr3Tl. Well-defined excitons are observed in both the ferromagnetic and paramagnetic regions, but with energies which are nearly...

  13. Correlation induced paramagnetic ground state in FeAl

    Czech Academy of Sciences Publication Activity Database

    Mohn, P.; Persson, C.; Blaha, P.; Schwarz, K.; Novák, Pavel; Eschrig, H.

    2001-01-01

    Roč. 87, č. 19 (2001), s. 196401-1-196401-4 ISSN 0031-9007 Institutional research plan: CEZ:AV0Z1010914 Keywords : FeAl * paramagnetic ground state Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 6.668, year: 2001

  14. Observation of hyperfine transitions in trapped ground-state antihydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Collaboration: A. Olin for the ALPHA Collaboration

    2015-08-15

    This paper discusses the first observation of stimulated magnetic resonance transitions between the hyperfine levels of trapped ground state atomic antihydrogen, confirming its presence in the ALPHA apparatus. Our observations show that these transitions are consistent with the values in hydrogen to within 4 parts in 10{sup 3}. Simulations of the trapped antiatoms in a microwave field are consistent with our measurements.

  15. Antiferrodistortive phase transitions and ground state of PZT ceramics

    International Nuclear Information System (INIS)

    Pandey, Dhananjai

    2013-01-01

    The ground state of the technologically important Pb(Zr x Ti (1-x) )O 3 , commonly known as PZT, ceramics is currently under intense debate. The phase diagram of this material shows a morphotropic phase boundary (MPB) for x∼0.52 at 300K, across which a composition induced structural phase transition occurs leading to maximization of the piezoelectric properties. In search for the true ground state of the PZT in the MPB region, Beatrix Noheda and coworkers first discovered a phase transition from tetragonal (space group P4mm) to an M A type monoclinic phase (space group Cm) at low temperatures for x=0.52. Soon afterwards, we discovered yet another low temperature phase transition for the same composition in which the M A type (Cm) monoclinic phase transforms to another monoclinic phase with Cc space group. We have shown that the Cm to Cc phase transition is an antiferrodistortive (AFD) transition involving tilting of oxygen octahedra leading to unit cell doubling and causing appearance of superlattice reflections which are observable in the electron and neutron diffraction patterns only and not in the XRD patterns, as a result of which Noheda and coworkers missed the Cc phase in their synchrotron XRD studies at low temperatures. Our findings were confirmed by leading groups using neutron, TEM, Raman and high pressure diffraction studies. The first principles calculations also confirmed that the true ground state of PZT in the MPB region has Cc space group. However, in the last couple of years, the Cc space group of the ground state has become controversial with an alternative proposal of R3c as the space group of the ground state phase which is proposed to coexist with the metastable Cm phase. In order to resolve this controversy, we recently revisited the issue using pure PZT and 6% Sr 2+ substituted PZT, the latter samples show larger tilt angle on account of the reduction in the average cationic radius at the Pb 2+ site. Using high wavelength neutrons and high

  16. Coherent-state representation for the QCD ground state

    International Nuclear Information System (INIS)

    Celenza, L.S.; Ji, C.; Shakin, C.M.

    1987-01-01

    We make use of the temporal gauge to construct a coherent state which is meant to describe the gluon condensate in the QCD vacuum under the assumption that the condensate is in a zero-momentum mode. The state so constructed is a color singlet and will yield finite, nonperturbative vacuum expectation values such as . (This matrix element is found to have a value of about 0.012 GeV 4 in QCD sum-rule studies.)

  17. Regionalization of ground motion attenuation in the conterminous United States

    International Nuclear Information System (INIS)

    Chung, D.H.; Bernreuter, D.L.

    1979-01-01

    Attenuation results from geometric spreading and from absorption. The former is almost independent of crustal geology or physiographic region. The latter depends strongly on crustal geology and the state of the earth's upper mantle. Except for very high-frequency waves, absorption does not affect ground motion at distances less than 25 to 50 km. Thus, in the near-field zone, the attenuation in the eastern United States will be similar to that in the western United States. Most of the differences in ground motion can be accounted for by differences in attenuation caused by differences in absorption. The other important factor is that for some Western earthquakes the fault breaks the earth's surface, resulting in larger ground motion. No Eastern earthquakes are known to have broken the earth's surface by faulting. The stress drop of Eastern earthquakes may be higher than for Western earthquakes of the same seismic moment, which would affect the high-frequency spectral content. This factor is believed to be of much less significance than differences in absorption in explaining the differences in ground motion between the East and the West. 6 figures

  18. Ground state oxygen holes and the metal-insulator transition in rare earth nickelates

    Energy Technology Data Exchange (ETDEWEB)

    Schmitt, Thorsten; Bisogni, Valentina; Huang, Yaobo; Strocov, Vladimir [Research Department Synchrotron Radiation and Nanotechnology, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Catalano, Sara; Gibert, Marta; Scherwitzl, Raoul; Zubko, Pavlo; Triscone, Jean-Marc [Departement de Physique de la Matiere Condensee, University of Geneva (Switzerland); Green, Robert J.; Balandeh, Shadi; Sawatzky, George [Department of Physics and Astronomy, University of British Columbia, Vancouver (Canada)

    2015-07-01

    Perovskite rare-earth (Re) nickelates ReNiO{sub 3} continue to attract a lot of interest owing to their intriguing properties like a sharp metal to insulator transition (MIT), unusual magnetic order and expected superconductivity in specifically tuned super-lattices. Full understanding of these materials, however, is hampered by the difficulties in describing their electronic ground state (GS). From X-ray absorption (XAS) at the Ni 2p{sub 3/2} edge of thin films of NdNiO{sub 3} and corresponding RIXS maps vs. incident and transferred photon energies we reveal that the electronic GS configuration of NdNiO{sub 3} is composed of delocalized and localized components. Our study conveys that a Ni 3d{sup 8}-like configuration with holes at oxygen takes on the leading role in the GS and the MIT of ReNiO{sub 3} as proposed by recent model theories.

  19. New Theoretical Developments in Exploring Electronically Excited States: Including Localized Configuration Interaction Singles and Application to Large Helium Clusters

    Science.gov (United States)

    Closser, Kristina Danielle

    This thesis presents new developments in excited state electronic structure theory. Contrasted with the ground state, the electronically excited states of atoms and molecules often are unstable and have short lifetimes, exhibit a greater diversity of character and are generally less well understood. The very unusual excited states of helium clusters motivated much of this work. These clusters consist of large numbers of atoms (experimentally 103--109 atoms) and bands of nearly degenerate excited states. For an isolated atom the lowest energy excitation energies are from 1s → 2s and 1s → 2 p transitions, and in clusters describing the lowest energy band minimally requires four states per atom. In the ground state the clusters are weakly bound by van der Waals interactions, however in the excited state they can form well-defined covalent bonds. The computational cost of quantum chemical calculations rapidly becomes prohibitive as the size of the systems increase. Standard excited-state methods such as configuration interaction singles (CIS) and time-dependent density functional theory (TD-DFT) can be used with ≈100 atoms, and are optimized to treat only a few states. Thus, one of our primary aims is to develop a method which can treat these large systems with large numbers of nearly degenerate excited states. Additionally, excited states are generally formed far from their equilibrium structures. Vertical excitations from the ground state induce dynamics in the excited states. Thus, another focus of this work is to explore the results of these forces and the fate of the excited states. Very little was known about helium cluster excited states when this work began, thus we first investigated the excitations in small helium clusters consisting of 7 or 25 atoms using CIS. The character of these excited states was determined using attachment/detachment density analysis and we found that in the n = 2 manifold the excitations could generally be interpreted as

  20. Guidelines for ground motion definition for the eastern United States

    International Nuclear Information System (INIS)

    Gwaltney, R.C.; Aramayo, G.A.; Williams, R.T.

    1985-06-01

    Guidelines for the determination of earthquake ground motion definition for the eastern United States are established here. Both far-field and near-field guidelines are given. The guidelines were based on an extensive review of the current procedures for specifying ground motion in the United States. Both empirical and theoretical procedures were used in establishing the guidelines because of the low seismicity in the eastern United States. Only a few large- to great-sized earthquakes (M/sub s/ > 7.5) have occurred in this region, no evidence of tectonic surface ruptures related to historic or Holocene earthquakes has been found, and no currently active plate boundaries of any kind are known in this region. Very little instrumented data have been gathered in the East. Theoretical procedures are proposed so that in regions of almost no data, a reasonable level of seismic ground motion activity can be assumed. The guidelines are to be used to develop the safe shutdown earthquake (SSE). A new procedure for establishing the operating basis earthquake (OBE) is proposed, in particular for the eastern United States. The OBE would be developed using a probabilistic assessment of the geological conditions and the recurrence of seismic events at a site. These guidelines should be useful in development of seismic design requirements for future reactors. 17 refs., figs., tabs

  1. GAMMA-PULSE-HEIGHT EVALUATION OF A USA SAVANNAH RIVER SITE BURIAL GROUND SPECIAL CONFIGURATION WASTE ITEM

    Energy Technology Data Exchange (ETDEWEB)

    Dewberry, R.; Sigg, R.; Salaymeh, S.

    2009-03-23

    The Savannah River Site (SRS) Burial Ground had a container labeled as Box 33 for which they had no reliable solid waste stream designation. The container consisted of an outer box of dimensions 48-inch x 46-inch x 66-inch and an inner box that contained high density and high radiation dose material. From the outer box Radiation Control measured an extremity dose rate of 22 mrem/h. With the lid removed from the outer box, the maximum dose rate measured from the inner box was 100 mrem/h extremity and 80 mrem/h whole body. From the outer box the material was sufficiently high in density that the Solid Waste Management operators were unable to obtain a Co-60 radiograph of the contents. Solid Waste Management requested that the Analytical Development Section of Savannah River National Laboratory perform a {gamma}-ray assay of the item to evaluate the radioactive content and possibly to designate a solid waste stream. This paper contains the results of three models used to analyze the measured {gamma}-ray data acquired in an unusual configuration.

  2. GAMMA-PULSE-HEIGHT EVALUATION OF A USA SAVANNAH RIVER SITE BURIAL GROUND SPECIAL CONFIGURATION WASTE ITEM

    International Nuclear Information System (INIS)

    Dewberry, R.; Sigg, R.; Salaymeh, S.

    2009-01-01

    The Savannah River Site (SRS) Burial Ground had a container labeled as Box 33 for which they had no reliable solid waste stream designation. The container consisted of an outer box of dimensions 48-inch x 46-inch x 66-inch and an inner box that contained high density and high radiation dose material. From the outer box Radiation Control measured an extremity dose rate of 22 mrem/h. With the lid removed from the outer box, the maximum dose rate measured from the inner box was 100 mrem/h extremity and 80 mrem/h whole body. From the outer box the material was sufficiently high in density that the Solid Waste Management operators were unable to obtain a Co-60 radiograph of the contents. Solid Waste Management requested that the Analytical Development Section of Savannah River National Laboratory perform a γ-ray assay of the item to evaluate the radioactive content and possibly to designate a solid waste stream. This paper contains the results of three models used to analyze the measured γ-ray data acquired in an unusual configuration

  3. Cluster expansion for ground states of local Hamiltonians

    Directory of Open Access Journals (Sweden)

    Alvise Bastianello

    2016-08-01

    Full Text Available A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.

  4. Nuclear quadrupole moment of the 99Tc ground state

    International Nuclear Information System (INIS)

    Errico, Leonardo; Darriba, German; Renteria, Mario; Tang Zhengning; Emmerich, Heike; Cottenier, Stefaan

    2008-01-01

    By combining first-principles calculations and existing nuclear magnetic resonance (NMR) experiments, we determine the quadrupole moment of the 9/2 + ground state of 99 Tc to be (-)0.14(3)b. This confirms the value of -0.129(20)b, which is currently believed to be the most reliable experimental determination, and disagrees with two earlier experimental values. We supply ab initio calculated electric-field gradients for Tc in YTc 2 and ZrTc 2 . If this calculated information would be combined with yet to be performed Tc-NMR experiments in these compounds, the error bar on the 99 Tc ground state quadrupole moment could be further reduced

  5. Ground-state properties of a supersymmetric fermion chain

    International Nuclear Information System (INIS)

    Fendley, Paul; Hagendorf, Christian

    2011-01-01

    We analyze the ground state of a strongly interacting fermion chain with a supersymmetry. We conjecture a number of exact results, such as a hidden duality between weak and strong couplings. By exploiting a scale-free property of the perturbative expansions, we find exact expressions for the order parameters, yielding the critical exponents. We show that the ground state of this fermion chain and another model in the same universality class, the XYZ chain along a line of couplings, are both written in terms of the same polynomials. We demonstrate this explicitly for up to N = 24 sites and provide consistency checks for large N. These polynomials satisfy a recursion relation related to the Painlevé VI differential equation and, using a scale-free property of these polynomials, we derive a simple and exact formula for their N→∞ limit

  6. Photoionization of furan from the ground and excited electronic states.

    Science.gov (United States)

    Ponzi, Aurora; Sapunar, Marin; Angeli, Celestino; Cimiraglia, Renzo; Došlić, Nađa; Decleva, Piero

    2016-02-28

    Here we present a comparative computational study of the photoionization of furan from the ground and the two lowest-lying excited electronic states. The study aims to assess the quality of the computational methods currently employed for treating bound and continuum states in photoionization. For the ionization from the ground electronic state, we show that the Dyson orbital approach combined with an accurate solution of the continuum one particle wave functions in a multicenter B-spline basis, at the density functional theory (DFT) level, provides cross sections and asymmetry parameters in excellent agreement with experimental data. On the contrary, when the Dyson orbitals approach is combined with the Coulomb and orthogonalized Coulomb treatments of the continuum, the results are qualitatively different. In excited electronic states, three electronic structure methods, TDDFT, ADC(2), and CASSCF, have been used for the computation of the Dyson orbitals, while the continuum was treated at the B-spline/DFT level. We show that photoionization observables are sensitive probes of the nature of the excited states as well as of the quality of excited state wave functions. This paves the way for applications in more complex situations such as time resolved photoionization spectroscopy.

  7. Variational calculation for the ground state of 12C

    International Nuclear Information System (INIS)

    Consoni, L.H.A.; Coelho, H.T.; Das, T.K.

    1983-01-01

    A variational calculation is done for the ground state of a 3α-particle system. Two simple trial wavefunctions are used and results are compared with an exact calculation done by the Hyperspherical Harmonic method. A modifed Ali-Bodmer potential for the α-α interaction is considered for all calculations. It is found that these simple wave functions can be very useful for phenomenological calculations. (Author) [pt

  8. Bethe ansatz study for ground state of Fateev Zamolodchikov model

    International Nuclear Information System (INIS)

    Ray, S.

    1997-01-01

    A Bethe ansatz study of a self-dual Z N spin lattice model, originally proposed by V. A. Fateev and A. B. Zamolodchikov, is undertaken. The connection of this model to the Chiral Potts model is established. Transcendental equations connecting the zeros of Fateev endash Zamolodchikov transfer matrix are derived. The free energies for the ferromagnetic and the anti-ferromagnetic ground states are found for both even and odd spins. copyright 1997 American Institute of Physics

  9. Ground-state correlations within a nonperturbative approach

    Czech Academy of Sciences Publication Activity Database

    De Gregorio, G.; Herko, J.; Knapp, F.; Lo Iudice, N.; Veselý, Petr

    2017-01-01

    Roč. 95, č. 2 (2017), č. článku 024306. ISSN 2469-9985 R&D Projects: GA ČR GA13-07117S Institutional support: RVO:61389005 Keywords : ground state * harmonic oscillator frequency * space dimensions Subject RIV: BE - Theoretical Physics OBOR OECD: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) Impact factor: 3.820, year: 2016

  10. Ground state solutions for non-local fractional Schrodinger equations

    Directory of Open Access Journals (Sweden)

    Yang Pu

    2015-08-01

    Full Text Available In this article, we study a time-independent fractional Schrodinger equation with non-local (regional diffusion $$ (-\\Delta^{\\alpha}_{\\rho}u + V(xu = f(x,u \\quad \\text{in }\\mathbb{R}^{N}, $$ where $\\alpha \\in (0,1$, $N > 2\\alpha$. We establish the existence of a non-negative ground state solution by variational methods.

  11. Electronic and ground state properties of ThTe

    Energy Technology Data Exchange (ETDEWEB)

    Bhardwaj, Purvee, E-mail: purveebhardwaj@gmail.com; Singh, Sadhna, E-mail: drsadhna100@gmail.com [High Pressure Research Lab. Department of Physics Barkatullah University, Bhopal (MP) 462026 (India)

    2016-05-06

    The electronic properties of ThTe in cesium chloride (CsCl, B2) structure are investigated in the present paper. To study the ground state properties of thorium chalcogenide, the first principle calculations have been calculated. The bulk properties, including lattice constant, bulk modulus and its pressure derivative are obtained. The calculated equilibrium structural parameters are in good agreement with the available experimental and theoretical results.

  12. Ground state energy values and moments of the anharmonic oscillator

    International Nuclear Information System (INIS)

    Seetharaman, M.; Raghavan, Sekhar; Subba Rao, G.

    1981-01-01

    It is shown that a very satisfactory estimate of the energy values (for all values of the anharmonicity) and moments of the ground state of the quartic anharmonic oscillator can be obtained in the variational method, by considering trial wavefunctions which have the correct asymptotic properties. The results derived with a single variational parameter are a considerable improvement over the recent results of C.A. Ginsburg and E.W. Montroll (1978). (author)

  13. Ground states for light and heavy quark hadrons

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, J T [Physics Dept., Philippines Univ., Manila (Philippines)

    1994-01-01

    According to de Rujula et al. if the degenerate multiplet masses are known then it is not necessary to parametrize the interactions. With degenerate multiplet masses calculated from the spinorial decomposition of the SU(2)xSU(2) part of the SU(6)xSU(6) symmetry, the ground states for 3, 4 and 5 quark hadrons are calculated in terms of the Cartan matrix integers n[sub [alpha

  14. Ground state solutions for diffusion system with superlinear nonlinearity

    Directory of Open Access Journals (Sweden)

    Zhiming Luo

    2015-03-01

    where $z=(u,v\\colon\\mathbb{R}\\times\\mathbb{R}^{N}\\rightarrow\\mathbb{R}^{2}$, $b\\in C^{1}(\\mathbb{R}\\times\\mathbb{R}^{N}, \\mathbb{R}^{N}$ and $V(x\\in C(\\mathbb{R}^{N},\\mathbb{R}$. Under suitable assumptions on the nonlinearity, we establish the existence of ground state solutions by the generalized Nehari manifold method developed recently by Szulkin and Weth.

  15. The use of quadratic forms in the calculation of ground state electronic structures

    International Nuclear Information System (INIS)

    Keller, Jaime; Weinberger, Peter

    2006-01-01

    There are many examples in theoretical physics where a fundamental quantity can be considered a quadratic form ρ=Σ i ρ i =vertical bar Ψ vertical bar 2 and the corresponding linear form Ψ=Σ i ψ i is highly relevant for the physical problem under study. This, in particular, is the case of the density and the wave function in quantum mechanics. In the study of N-identical-fermion systems we have the additional feature that Ψ is a function of the 3N configuration space coordinates and ρ is defined in three-dimensional real space. For many-electron systems in the ground state the wave function and the Hamiltonian are to be expressed in terms of the configuration space (CS), a replica of real space for each electron. Here we present a geometric formulation of the CS, of the wave function, of the density, and of the Hamiltonian to compute the electronic structure of the system. Then, using the new geometric notation and the indistinguishability and equivalence of the electrons, we obtain an alternative computational method for the ground state of the system. We present the method and discuss its usefulness and relation to other approaches

  16. Kohn-Sham Theory for Ground-State Ensembles

    International Nuclear Information System (INIS)

    Ullrich, C. A.; Kohn, W.

    2001-01-01

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

  17. Sideband cooling of micromechanical motion to the quantum ground state.

    Science.gov (United States)

    Teufel, J D; Donner, T; Li, Dale; Harlow, J W; Allman, M S; Cicak, K; Sirois, A J; Whittaker, J D; Lehnert, K W; Simmonds, R W

    2011-07-06

    The advent of laser cooling techniques revolutionized the study of many atomic-scale systems, fuelling progress towards quantum computing with trapped ions and generating new states of matter with Bose-Einstein condensates. Analogous cooling techniques can provide a general and flexible method of preparing macroscopic objects in their motional ground state. Cavity optomechanical or electromechanical systems achieve sideband cooling through the strong interaction between light and motion. However, entering the quantum regime--in which a system has less than a single quantum of motion--has been difficult because sideband cooling has not sufficiently overwhelmed the coupling of low-frequency mechanical systems to their hot environments. Here we demonstrate sideband cooling of an approximately 10-MHz micromechanical oscillator to the quantum ground state. This achievement required a large electromechanical interaction, which was obtained by embedding a micromechanical membrane into a superconducting microwave resonant circuit. To verify the cooling of the membrane motion to a phonon occupation of 0.34 ± 0.05 phonons, we perform a near-Heisenberg-limited position measurement within (5.1 ± 0.4)h/2π, where h is Planck's constant. Furthermore, our device exhibits strong coupling, allowing coherent exchange of microwave photons and mechanical phonons. Simultaneously achieving strong coupling, ground state preparation and efficient measurement sets the stage for rapid advances in the control and detection of non-classical states of motion, possibly even testing quantum theory itself in the unexplored region of larger size and mass. Because mechanical oscillators can couple to light of any frequency, they could also serve as a unique intermediary for transferring quantum information between microwave and optical domains.

  18. Low speed wind tunnel test of ground proximity and deck edge effects on a lift cruise fan V/STOL configuration, volume 1

    Science.gov (United States)

    Stewart, V. R.

    1979-01-01

    The characteristics were determined of a lift cruise fan V/STOL multi-mission configuration in the near proximity to the edge of a small flat surface representation of a ship deck. Tests were conducted at both static and forward speed test conditions. The model (0.12 scale) tested was a four fan configuration with modifications to represent a three fan configuration. Analysis of data showed that the deck edge effects were in general less critical in terms of differences from free air than a full deck (in ground effect) configuration. The one exception to this was when the aft edge of the deck was located under the center of gravity. This condition, representative of an approach from the rear, showed a significant lift loss. Induced moments were generally small compared to the single axis control power requirements, but will likely add to the pilot work load.

  19. Partition Function and Configurational Entropy in Non-Equilibrium States: A New Theoretical Model

    Directory of Open Access Journals (Sweden)

    Akira Takada

    2018-03-01

    Full Text Available A new model of non-equilibrium thermodynamic states has been investigated on the basis of the fact that all thermodynamic variables can be derived from partition functions. We have thus attempted to define partition functions for non-equilibrium conditions by introducing the concept of pseudo-temperature distributions. These pseudo-temperatures are configurational in origin and distinct from kinetic (phonon temperatures because they refer to the particular fragments of the system with specific energies. This definition allows thermodynamic states to be described either for equilibrium or non-equilibrium conditions. In addition; a new formulation of an extended canonical partition function; internal energy and entropy are derived from this new temperature definition. With this new model; computational experiments are performed on simple non-interacting systems to investigate cooling and two distinct relaxational effects in terms of the time profiles of the partition function; internal energy and configurational entropy.

  20. Study of ground state optical transfer for ultracold alkali dimers

    Science.gov (United States)

    Bouloufa-Maafa, Nadia; Londono, Beatriz; Borsalino, Dimitri; Vexiau, Romain; Mahecha, Jorge; Dulieu, Olivier; Luc-Koenig, Eliane

    2013-05-01

    Control of molecular states by laser pulses offer promising potential applications. The manipulation of molecules by external fields requires precise knowledge of the molecular structure. Our motivation is to perform a detailed analysis of the spectroscopic properties of alkali dimers, with the aim to determine efficient optical paths to form molecules in the absolute ground state and to determine the optimal parameters of the optical lattices where those molecules are manipulated to avoid losses by collisions. To this end, we use state of the art molecular potentials, R-dependent spin-orbit coupling and transition dipole moment to perform our calculations. R-dependent SO coupling are of crucial importance because the transitions occur at internuclear distances where they are affected by this R-dependence. Efficient schemes to transfer RbCs, KRb and KCs to the absolute ground state as well as the optimal parameters of the optical lattices will be presented. This work was supported in part by ``Triangle de la Physique'' under contract 2008-007T-QCCM (Quantum Control of Cold Molecules).

  1. Maximum entropy reconstruction of the configurational density of states from microcanonical simulations

    International Nuclear Information System (INIS)

    Davis, Sergio

    2013-01-01

    In this work we develop a method for inferring the underlying configurational density of states of a molecular system by combining information from several microcanonical molecular dynamics or Monte Carlo simulations at different energies. This method is based on Jaynes' Maximum Entropy formalism (MaxEnt) for Bayesian statistical inference under known expectation values. We present results of its application to measure thermodynamic entropy and free energy differences in embedded-atom models of metals.

  2. The Exact Ground State of the Frenkel-Kontorova Model with Repeated Parabolic Potential: II. Numerical Treatment

    OpenAIRE

    Scheidsteger, T.; Urbschat, H.; Griffiths, R. B.; Schellnhuber, H. J.

    1997-01-01

    A procedure is described for efficiently finding the ground state energy and configuration for a Frenkel-Kontorova model in a periodic potential, consisting of N parabolic segments of identical curvature in each period, through a numerical solution of the convex minimization problem described in the preceding paper. The key elements are the use of subdifferentials to describe the structure of the minimization problem; an intuitive picture of how to solve it, based on motion of quasiparticles;...

  3. Stationary bound-state massive scalar field configurations supported by spherically symmetric compact reflecting stars

    Energy Technology Data Exchange (ETDEWEB)

    Hod, Shahar [The Ruppin Academic Center, Emeq Hefer (Israel); The Hadassah Academic College, Jerusalem (Israel)

    2017-12-15

    It has recently been demonstrated that asymptotically flat neutral reflecting stars are characterized by an intriguing no-hair property. In particular, it has been proved that these horizonless compact objects cannot support spatially regular static matter configurations made of scalar (spin-0) fields, vector (spin-1) fields and tensor (spin-2) fields. In the present paper we shall explicitly prove that spherically symmetric compact reflecting stars can support stationary (rather than static) bound-state massive scalar fields in their exterior spacetime regions. To this end, we solve analytically the Klein-Gordon wave equation for a linearized scalar field of mass μ and proper frequency ω in the curved background of a spherically symmetric compact reflecting star of mass M and radius R{sub s}. It is proved that the regime of existence of these stationary composed star-field configurations is characterized by the simple inequalities 1 - 2M/R{sub s} < (ω/μ){sup 2} < 1. Interestingly, in the regime M/R{sub s} << 1 of weakly self-gravitating stars we derive a remarkably compact analytical equation for the discrete spectrum {ω(M,R_s, μ)}{sup n=∞}{sub n=1} of resonant oscillation frequencies which characterize the stationary composed compact-reflecting-star-linearized-massive-scalar-field configurations. Finally, we verify the accuracy of the analytically derived resonance formula of the composed star-field configurations with direct numerical computations. (orig.)

  4. Configuration model of partial repairable spares under batch ordering policy based on inventory state

    Institute of Scientific and Technical Information of China (English)

    Ruan Minzhi; Luo Yi; Li Hua

    2014-01-01

    Rational planning of spares configuration project is an effective approach to improve equipment availability as well as reduce life cycle cost (LCC). With an analysis of various impacts on support system, the spares demand rate forecast model is constructed. According to systemic analysis method, spares support effectiveness evaluation indicators system is built, and then, initial spares configuration and optimization method is researched. To the issue of discarding and con-sumption for incomplete repairable items, its expected backorders function is approximated by Laplace demand distribution. Combining the (s-1, s) and (R, Q) inventory policy, the spares resup-ply model is established under the batch ordering policy based on inventory state, and the optimi-zation analysis flow for spares configuration is proposed. Through application on shipborne equipment spares configuration, the given scenarios are analyzed under two constraint targets:one is the support effectiveness, and the other is the spares cost. Analysis reveals that the result is consistent with practical regulation;therefore, the model’s correctness, method’s validity as well as optimization project’s rationality are proved to a certain extent.

  5. Energy of ground state of laminar electron-hole liquid

    International Nuclear Information System (INIS)

    Andryushin, E.A.

    1976-01-01

    The problem of a possible existence of metal electron-hole liquid in semiconductors is considered. The calculation has been carried out for the following model: two parallel planes are separated with the distance on one of the planes electrons moving, on the other holes doing. Transitions between the planes are forbidden. The density of particles for both planes is the same. The energy of the ground state and correlation functions for such electron-and hole system are calculated. It is shown that the state of a metal liquid is more advantageous against the exciton gas. For the mass ratio of electrons and holes, msub(e)/msub(h) → 0 a smooth rearrangement of the system into a state with ordered heavy particles is observed

  6. Symmetry Breakdown in Ground State Dissociation of HD+

    International Nuclear Information System (INIS)

    Ben-Itzhak, I.; Wells, E.; Carnes, K. D.; Krishnamurthi, Vidhya; Weaver, O. L.; Esry, B. D.

    2000-01-01

    Experimental studies of the dissociation of the electronic ground state of HD + following ionization of HD by fast proton impact indicate that the H + +D 1s dissociation channel is more likely than the H1s+D + dissociation channel by about 7% . This isotopic symmetry breakdown is due to the finite nuclear mass correction to the Born-Oppenheimer approximation which makes the 1sσ state 3.7 meV lower than the 2pσ state at the dissociation limit. The measured fractions of the two dissociation channels are in agreement with coupled-channels calculations of 1sσ to 2pσ transitions. (c) 2000 The American Physical Society

  7. Ground state energies from converging and diverging power series expansions

    International Nuclear Information System (INIS)

    Lisowski, C.; Norris, S.; Pelphrey, R.; Stefanovich, E.; Su, Q.; Grobe, R.

    2016-01-01

    It is often assumed that bound states of quantum mechanical systems are intrinsically non-perturbative in nature and therefore any power series expansion methods should be inapplicable to predict the energies for attractive potentials. However, if the spatial domain of the Schrödinger Hamiltonian for attractive one-dimensional potentials is confined to a finite length L, the usual Rayleigh–Schrödinger perturbation theory can converge rapidly and is perfectly accurate in the weak-binding region where the ground state’s spatial extension is comparable to L. Once the binding strength is so strong that the ground state’s extension is less than L, the power expansion becomes divergent, consistent with the expectation that bound states are non-perturbative. However, we propose a new truncated Borel-like summation technique that can recover the bound state energy from the diverging sum. We also show that perturbation theory becomes divergent in the vicinity of an avoided-level crossing. Here the same numerical summation technique can be applied to reproduce the energies from the diverging perturbative sums.

  8. Ground state energies from converging and diverging power series expansions

    Energy Technology Data Exchange (ETDEWEB)

    Lisowski, C.; Norris, S.; Pelphrey, R.; Stefanovich, E., E-mail: eugene-stefanovich@usa.net; Su, Q.; Grobe, R.

    2016-10-15

    It is often assumed that bound states of quantum mechanical systems are intrinsically non-perturbative in nature and therefore any power series expansion methods should be inapplicable to predict the energies for attractive potentials. However, if the spatial domain of the Schrödinger Hamiltonian for attractive one-dimensional potentials is confined to a finite length L, the usual Rayleigh–Schrödinger perturbation theory can converge rapidly and is perfectly accurate in the weak-binding region where the ground state’s spatial extension is comparable to L. Once the binding strength is so strong that the ground state’s extension is less than L, the power expansion becomes divergent, consistent with the expectation that bound states are non-perturbative. However, we propose a new truncated Borel-like summation technique that can recover the bound state energy from the diverging sum. We also show that perturbation theory becomes divergent in the vicinity of an avoided-level crossing. Here the same numerical summation technique can be applied to reproduce the energies from the diverging perturbative sums.

  9. Ground-State Structures of Ice at High-Pressures

    OpenAIRE

    McMahon, Jeffrey M.

    2011-01-01

    \\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three novel crystal phases. The underlying sub-lattice of O atoms remains similar among them, and the transitions can be characterized by reorganizations of the hydrogen bonds. The symmetric hydrogen bonds of ice X and $Pbcm$ are initially lost as ice transforms to s...

  10. Spectroscopic factor of the 7He ground state

    International Nuclear Information System (INIS)

    Beck, F.; Frekers, D.; Neumann-Cosel, P. von; Richter, A.; Ryezayeva, N.; Thompson, I.J.

    2007-01-01

    The neutron spectroscopic factor S n of the 7 He ground state is extracted from an R-matrix analysis of a recent measurement of the 7 Li(d, 2 He) 7 He reaction with good energy resolution. The width extracted from a deconvolution of the spectrum is Γ=183(22) keV (full width at half maximum, FWHM). The result S n =0.64(9) is slightly larger than predictions of recent 'ab initio' Green's function Monte Carlo and fermionic molecular dynamics calculations

  11. Variational Monte Carlo calculations of nuclear ground states

    International Nuclear Information System (INIS)

    Wiringa, R.B.

    1990-01-01

    A major goal in nuclear physics is to understand how nuclear structure comes about from the underlying interactions between nucleons. This requires modelling nuclei as collections of strongly interacting nucleons. We start with realistic nucleon-nucleon potentials, supplemented with consistent three-nucleon potentials and two-body electroweak current operators, and try to predict nuclear ground properties, such as the binding energy, density and momentum distributions, and electromagnetic form factors. We also seek to predict other properties of nuclei such as excited states and low-energy reactions. 21 refs., 14 figs., 5 tabs

  12. A direct method to transform between expansions in the configuration state function and Slater determinant bases

    International Nuclear Information System (INIS)

    Olsen, Jeppe

    2014-01-01

    A novel algorithm is introduced for the transformation of wave functions between the bases of Slater determinants (SD) and configuration state functions (CSF) in the genealogical coupling scheme. By modifying the expansion coefficients as each electron is spin-coupled, rather than performing a single many-electron transformation, the large transformation matrix that plagues previous approaches is avoided and the required number of operations is drastically reduced. As an example of the efficiency of the algorithm, the transformation for a configuration with 30 unpaired electrons and singlet spin is discussed. For this case, the 10 × 10 6 coefficients in the CSF basis is obtained from the 150 × 10 6 coefficients in the SD basis in 1 min, which should be compared with the seven years that the previously employed method is estimated to require

  13. Local density of states and order parameter configurations in layered ferromagnet-superconductor structures

    Energy Technology Data Exchange (ETDEWEB)

    Halterman, Klaus [Physics and Computational Sciences, Research and Engineering Sciences Department, Naval Air Warfare Center, China Lake, CA 93555 (United States)]. E-mail: klaus.halterman@navy.mil; Valls, Oriol T. [School of Physics and Astronomy and Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455 (United States)]. E-mail: otvalls@umn.edu

    2005-04-01

    We analyze the local density of states (LDOS) of heterostructures consisting of alternating ferromagnet, F, and superconductor, S, layers. We consider structures of the SFS and SFSFSFS type, with thin nanometer scale F and S layers, within the ballistic regime. The spin-splitting effects of the ferromagnet and the mutual coupling between the S regions, yield several nontrivial stable and metastable pair amplitude configurations, and we find that the details of the spatial behavior of the pair amplitude govern the calculated electronic spectra. These are reflected in discernible signatures of the LDOS. The roles that the magnetic exchange energy, interface scattering strength, and the Fermi wavevector mismatch each have on the LDOS for the different allowed junction configurations, are systematically investigated.

  14. Local density of states and order parameter configurations in layered ferromagnet-superconductor structures

    International Nuclear Information System (INIS)

    Halterman, Klaus; Valls, Oriol T.

    2005-01-01

    We analyze the local density of states (LDOS) of heterostructures consisting of alternating ferromagnet, F, and superconductor, S, layers. We consider structures of the SFS and SFSFSFS type, with thin nanometer scale F and S layers, within the ballistic regime. The spin-splitting effects of the ferromagnet and the mutual coupling between the S regions, yield several nontrivial stable and metastable pair amplitude configurations, and we find that the details of the spatial behavior of the pair amplitude govern the calculated electronic spectra. These are reflected in discernible signatures of the LDOS. The roles that the magnetic exchange energy, interface scattering strength, and the Fermi wavevector mismatch each have on the LDOS for the different allowed junction configurations, are systematically investigated

  15. Electron scattering from the ground state of mercury

    International Nuclear Information System (INIS)

    Fursa, D.; Bray, I.

    2000-01-01

    Full text: Close-coupling calculations have been performed for electron scattering from the ground state of mercury. We have used non-relativistic convergent close-coupling computer code with only minor modifications in order to account for the most prominent relativistic effects. These are the relativistic shift effect and singlet-triplet mixing. Very good agreement with measurements of differential cross sections for elastic scattering and excitation of 6s6p 1 P state at all energies is obtained. It is well recognised that a consistent approach to electron scattering from heavy atoms (like mercury, with nuclear charge Z=80) must be based on a fully relativistic Dirac equations based technique. While development of such technique is under progress in our group, the complexity of the problem ensures that results will not be available in the near future. On other hand, there is considerable interest in reliable theoretical results for electron scattering from heavy atoms from both applications and the need to interpret existing experimental data. This is particularly the case for mercury, which is the major component in fluorescent lighting devices and has been the subject of intense experimental study since nineteen thirties. Similarly to our approach for alkaline-earth atoms we use a model of two valence electrons above an inert Hartree-Fock core to describe the mercury atom. Note that this model does not account for any core excited states which are present in the mercury discrete spectrum. The major effect of missing core-excited states is substantial underestimation of the static dipole polarizability of the mercury ground state (34 a.u.) and consequent underestimation of the forward scattering elastic cross sections. We correct for this by adding in the scattering calculations a phenomenological polarization potential. In order to obtain correct ground state ionization energy for mercury one has to account for the relativistic shift effect. We model this

  16. Centrifugal stretching along the ground state band of 168Hf

    International Nuclear Information System (INIS)

    Costin, A.; Pietralla, N.; Reese, M.; Moeller, O.; Ai, H.; Casten, R. F.; Heinz, A.; McCutchan, E. A.; Meyer, D. A.; Qian, J.; Werner, V.; Dusling, K.; Fitzpatrick, C. R.; Guerdal, G.; Petkov, P.; Rainovski, G.

    2009-01-01

    The lifetimes of the J π =4 + , 6 + , 8 + , and 10 + levels along the ground state band in 168 Hf were measured by means of the recoil distance Doppler shift (RDDS) method using the New Yale Plunger Device (NYPD) and the SPEEDY detection array at Wright Nuclear Structure Laboratory of Yale University. Excited states in 168 Hf were populated using the 124 Sn( 48 Ti,4n) fusion evaporation reaction. The new lifetime values are sufficiently precise to clearly prove the increase of quadrupole deformation as a function of angular momentum in the deformed nucleus 168 Hf. The data agree with the predictions from the geometrical confined β-soft (CBS) rotor model that involves centrifugal stretching in a soft potential

  17. Line list for the ground state of CaF

    Science.gov (United States)

    Hou, Shilin; Bernath, Peter F.

    2018-05-01

    The molecular potential energy function and electronic dipole moment function for the ground state of CaF were studied with MRCI, ACPF, and RCCSD(T) ab initio calculations. The RCCSD(T) potential function reproduces the experimental vibrational intervals to within ∼2 cm-1. The RCCSD(T) dipole moment at the equilibrium internuclear separation agrees well with the experimental value. Over a wide range of internuclear separations, far beyond the range associated with the observed spectra, the ab initio dipole moment functions are similar and highly linear. An extended Morse oscillator (EMO) potential function was also obtained by fitting the observed lines of the laboratory vibration-rotation and pure rotation spectra of the 40CaF X2Σ+ ground state. The fitted potential reproduces the observed transitions (v ≤ 8, N ≤ 121, Δv = 0, 1) within their experimental uncertainties. With this EMO potential and the RCCSD(T) dipole moment function, line lists for 40CaF, 42CaF, 43CaF, 44CaF, 46CaF, and 48CaF were computed for v ≤ 10, N ≤ 121, Δv = 0-10. The calculated emission spectra are in good agreement with an observed laboratory spectrum of CaF at a sample temperature of 1873 K.

  18. A new representation for ground states and its Legendre transforms

    International Nuclear Information System (INIS)

    Cedillo, A.

    1994-01-01

    The ground-state energy of an electronic system is a functional of the number of electrons (N) and the external potential (v): E = E(N,V), this is the energy representation for ground states. In 1982, Nalewajski defined the Legendre transforms of this representation, taking advantage of the strict concavity of E with respect to their variables (concave respect v and convex respect N), and he also constructed a scheme for the reduction of derivatives of his representations. Unfortunately, N and the electronic density (p) were the independent variables of one of these representations, but p depends explicitly on N. In this work, this problem is avoided using the energy per particle (ε) as the basic variables, and the Legendre transformations can be defined. A procedure for the reduction of derivatives is generated for the new four representations and, in contrast to the Nalewajski's procedure, it only includes derivatives of the four representations. Finally, the reduction of derivatives is used to test some relationships between the hardness and softness kernels

  19. Completeness and orthonormality of the Volkov states and the Volkov propagator in configuration space

    Science.gov (United States)

    Di Piazza, A.

    2018-03-01

    Volkov states and Volkov propagator are the basic analytical tools to investigate QED processes occurring in the presence of an intense plane-wave electromagnetic field. In the present paper we provide alternative and relatively simple proofs of the completeness and of the orthonormality at a fixed time of the Volkov states. Concerning the completeness, we exploit some known properties of the Green's function of the Dirac operator in a plane wave, whereas the orthonormality of the Volkov states is proved, relying only on a geometric argument based on the Gauss theorem in four dimensions. In relation with the completeness of the Volkov states, we also study some analytical properties of the Green's function of the Dirac operator in a plane wave, which we explicitly prove to coincide with the Volkov propagator in configuration space. In particular, a closed-form expression in terms of modified Bessel functions and Hankel functions is derived by means of the operator technique in a plane wave and different asymptotic forms are determined. Finally, the transformation properties of the Volkov propagator under general gauge transformations and a general gauge-invariant expression of the so-called dressed mass in configuration space are presented.

  20. Ground state analysis of magnetic nanographene molecules with modified edge

    International Nuclear Information System (INIS)

    Gorjizadeh, Narjes; Ota, Norio; Kawazoe, Yoshiyuki

    2013-01-01

    Highlights: ► Graphene molecules can become ferromagnetic by edge modifications. ► Dihydrogenation of one zigzag edge of rectangular flakes make them ferromagnetic. ► Triangular flakes become high-spin state by dehydrogenization of one zigzag edge. - Abstract: We study spin states of edge modified nanographene molecules with rectangular and triangular shapes by first principle calculations using density functional theory (DFT) and Hartree–Fock (HF) methods with Møller–Plesset (MP) correlation energy correction at different levels. Anthracene (C 14 H 10 ) and phenalenyl (C 13 H 9 ), which contain three benzene rings combined in two different ways, can be considered as fragments of a graphene sheet. Carbon-based ferromagnetic materials are of great interest both in fundamental science and technological potential in organic spintronics devices. We show that non-magnetic rectangular molecules such as C 14 H 10 can become ferromagnetic with high-spin state as the ground state by dihydrogenization of one of the zigzag edges, while triangular molecules such as C 13 H 9 become ferromagnetic with high-spin state by dehydrogenization of one of the zigzag edges

  1. Important configurations in six-quark N-N states. II. Current quark model

    International Nuclear Information System (INIS)

    Stancu, F.; Wilets, L.

    1989-01-01

    Quark basis states constructed from molecular-type orbitals were shown previously to be more convenient to use than cluster model states for N-N processes. The usual cluster model representation omits configurations which emerge naturally in a molecular basis which contains the same number of spatial functions. The importance of the omitted states was demonstrated for a constituent quark model. The present work extends the study to the prototypical current quark model, namely the MIT bag. In order to test the expansion for short-range N-N interactions, the eigenstates and eigenenergies of six quarks in a spherical bag, including one-gluon exchange, are calculated. The lowest eigenenergies are lowered significantly with respect to the usual cluster model. This reaffirms the importance of dynamics for obtaining the needed short-range repulsion

  2. Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces

    International Nuclear Information System (INIS)

    Barbatti, M.; Paier, J.; Lischka, H.

    2004-01-01

    Multireference configuration interaction with singles and doubles (MR-CISD) calculations have been performed for the optimization of conical intersections and stationary points on the ethylene excited-state energy surfaces using recently developed methods for the computation of analytic gradients and nonadiabatic coupling terms. Basis set dependence and the effect of various choices of reference spaces for the MR-CISD calculations have been investigated. The crossing seam between the S 0 and S 1 states has been explored in detail. This seam connects all conical intersections presently known for ethylene. Major emphasis has been laid on the hydrogen-migration path. Starting in the V state of twisted-orthogonal ethylene, a barrierless path to ethylidene was found. The feasibility of ethylidene formation will be important for the explanation of the relative yield of cis and trans H 2 elimination

  3. A Continuous Family of Equilibria in Ferromagnetic Media are Ground States

    Science.gov (United States)

    Su, Xifeng; de la Llave, Rafael

    2017-09-01

    We show that a foliation of equilibria (a continuous family of equilibria whose graph covers all the configuration space) in ferromagnetic transitive models are ground states. The result we prove is very general, and it applies to models with long range and many-body interactions. As an application, we consider several models of networks of interacting particles including models of Frenkel-Kontorova type on Z^d and one-dimensional quasi-periodic media. The result above is an analogue of several results in the calculus of variations (fields of extremals) and in PDE's. Since the models we consider are discrete and long range, new proofs need to be given. We also note that the main hypothesis of our result (the existence of foliations of equilibria) is the conclusion (using KAM theory) of several recent papers. Hence, we obtain that the KAM solutions recently established are minimizers when the interaction is ferromagnetic and transitive (these concepts are defined later).

  4. Stability of quantum-dot excited-state laser emission under simultaneous ground-state perturbation

    Energy Technology Data Exchange (ETDEWEB)

    Kaptan, Y., E-mail: yuecel.kaptan@physik.tu-berlin.de; Herzog, B.; Schöps, O.; Kolarczik, M.; Woggon, U.; Owschimikow, N. [Institut für Optik und Atomare Physik, Technische Universität Berlin, Berlin (Germany); Röhm, A.; Lingnau, B.; Lüdge, K. [Institut für Theoretische Physik, Technische Universität Berlin, Berlin (Germany); Schmeckebier, H.; Arsenijević, D.; Bimberg, D. [Institut für Festkörperphysik, Technische Universität Berlin, Berlin (Germany); Mikhelashvili, V.; Eisenstein, G. [Technion Institute of Technology, Faculty of Electrical Engineering, Haifa (Israel)

    2014-11-10

    The impact of ground state amplification on the laser emission of In(Ga)As quantum dot excited state lasers is studied in time-resolved experiments. We find that a depopulation of the quantum dot ground state is followed by a drop in excited state lasing intensity. The magnitude of the drop is strongly dependent on the wavelength of the depletion pulse and the applied injection current. Numerical simulations based on laser rate equations reproduce the experimental results and explain the wavelength dependence by the different dynamics in lasing and non-lasing sub-ensembles within the inhomogeneously broadened quantum dots. At high injection levels, the observed response even upon perturbation of the lasing sub-ensemble is small and followed by a fast recovery, thus supporting the capacity of fast modulation in dual-state devices.

  5. Liquid 4He: Modified LOCV ground-state energy calculations

    International Nuclear Information System (INIS)

    Skjetne, B.; Ostgaard, E.

    1996-01-01

    The ground-state energetics of liquid 4 He is studied in a constrained variational approach, where the significance of neglecting terms beyond second order in the cluster expansion is estimated in a crude way. An adjustment to the conditions of healing on the two-body correlation function excludes from the global average field the effects of pairwise clustering to higher orders. To this end, open-quotes virtualclose quotes particles beyond nearest neighbors are included in the average correlation volume. Results within the scope of such modifications are consistent with GFMC and QDMC calculations, falling within the range -7.25 ± 0.05 K when recent interaction models are used

  6. Ground-state properties of neutron magic nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Saxena, G., E-mail: gauravphy@gmail.com [Govt. Women Engineering College, Department of Physics (India); Kaushik, M. [Shankara Institute of Technology, Department of Physics (India)

    2017-03-15

    A systematic study of the ground-state properties of the entire chains of even–even neutron magic nuclei represented by isotones of traditional neutron magic numbers N = 8, 20, 40, 50, 82, and 126 has been carried out using relativistic mean-field plus Bardeen–Cooper–Schrieffer approach. Our present investigation includes deformation, binding energy, two-proton separation energy, single-particle energy, rms radii along with proton and neutron density profiles, etc. Several of these results are compared with the results calculated using nonrelativistic approach (Skyrme–Hartree–Fock method) along with available experimental data and indeed they are found with excellent agreement. In addition, the possible locations of the proton and neutron drip-lines, the (Z, N) values for the new shell closures, disappearance of traditional shell closures as suggested by the detailed analyzes of results are also discussed in detail.

  7. The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations

    International Nuclear Information System (INIS)

    Palmer, Michael H.; Ridley, Trevor; Hoffmann, Søren Vrønning; Jones, Nykola C.; Coreno, Marcello; Simone, Monica de; Grazioli, Cesare; Biczysko, Malgorzata; Baiardi, Alberto

    2015-01-01

    New valence electron photoelectron spectra of iodobenzene obtained using synchrotron radiation have been recorded. Ionization energies (IEs) determined using multi-configuration SCF calculation (MCSCF) procedures confirmed the adiabatic IE order as: X 2 B 1 state. The fifth ionization process shown to be D 2 A 1 exhibits dissociation to C 6 H 5 + + I both in the experimental and theoretical studies. The calculated Franck-Condon vibrational spectral envelopes, including hot band contributions, for the first four ionic states reproduce the observed peak positions and intensities with reasonable accuracy. In order to simulate the observed spectra, different bandwidths are required for different states. The increase in the required bandwidths for the A 2 A 2 and B 2 B 2 states is attributed to internal conversion to lower-lying states. The presence of relatively high intensity sequence bands leads to asymmetry of each of the X 2 B 1 state bands

  8. Electric dipole moment of diatomic molecules by configuration interaction. V - Two states of /2/Sigma/+/ symmetry in CN.

    Science.gov (United States)

    Green, S.

    1972-01-01

    Previous accurate dipole moment calculation techniques are modified to be applicable to higher excited states of symmetry. The self-consistent fields and configuration interactions are calculated for the X(2)Sigma(+) and B(2)Sigma(+) states of CN. Spin hyperfine constants and spin density at the nucleus are considered in the context of one-electron operator properties. The values of the self-consistent field and configuration interaction for the spin density are compared with experimental values for several diatomic molecules.

  9. Ground state of charged Base and Fermi fluids in strong coupling

    International Nuclear Information System (INIS)

    Mazighi, R.

    1982-03-01

    The ground state and excited states of the charged Bose gas were studied (wave function, equation of state, thermodynamics, application of Feynman theory). The ground state of the charged Fermi gas was also investigated together with the miscibility of charged Bose and Fermi gases at 0 deg K (bosons-bosons, fermions-bosons and fermions-fermions) [fr

  10. Electron impact excitation cross sections and rates from the ground state of atomic calcium

    CERN Document Server

    Samson, A M

    2001-01-01

    New R-matrix calculations are presented for electron excitation of atomic calcium. The target state expansion includes 22 states: 4s sup 2 sup 1 S; 4snl sup 1 sup , sup 3 L, where nl is 3d, 4p, 5s, 5p, 4d and 4f; 3d4p sup 1 sup , sup 3 P,D,F; and 4p sup 2 sup 3 P, sup 1 D, sup 1 S terms. The calculation is in LS coupling, and configuration interaction involving 3p subshell correlation is included. Electron impact excitation cross sections from the 4s sup 2 ground state to the next 10 states are tabulated for low energies, and thermally averaged effective collision strengths are tabulated over a range of electron temperatures from 1000 to 10,000 K. Comparisons are made with previous cross sections calculations for the 4s sup 2 -4s4p sup 3 P deg. transition; excellent agreement is found with experimentally derived rates for 4s sup 2 -4s4p sup 1 P deg

  11. Properties of the {sup 7}He ground state from {sup 8}He neutron knockout

    Energy Technology Data Exchange (ETDEWEB)

    Aksyutina, Yu. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Fundamental Fysik, Chalmers Tekniska Hoegskola, S-412 96 Goeteborg (Sweden); Johansson, H.T. [Fundamental Fysik, Chalmers Tekniska Hoegskola, S-412 96 Goeteborg (Sweden); Aumann, T.; Boretzky, K. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Borge, M.J.G. [Instituto Estructura de la Materia, CSIC, E-28006 Madrid (Spain); Chatillon, A. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Chulkov, L.V. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Kurchatov Institute, RU-123182 Moscow (Russian Federation); Cortina-Gil, D. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); University of Santiago de Compostela, 15706 Santiago de Compostela (Spain); Pramanik, U. Datta [Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 700064 (India); Emling, H. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Forssen, C. [Fundamental Fysik, Chalmers Tekniska Hoegskola, S-412 96 Goeteborg (Sweden); Fynbo, H.O.U. [Department of Physics and Astronomy, University of Aarhus, DK-8000 Aarhus C (Denmark); Geissel, H.; Ickert, G. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Jonson, B. [Fundamental Fysik, Chalmers Tekniska Hoegskola, S-412 96 Goeteborg (Sweden)], E-mail: bjn@fy.chalmers.se; Kulessa, R. [Instytut Fizyki, Universytet Jagiellonski, PL-30-059 Krakow (Poland); Langer, C. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Lantz, M. [Fundamental Fysik, Chalmers Tekniska Hoegskola, S-412 96 Goeteborg (Sweden); LeBleis, T. [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, D-64291 Darmstadt (Germany); Lindahl, A.O. [Institutionen foer Fysik, University of Gothenburg, S-412 96 Goeteborg (Sweden)] (and others)

    2009-08-24

    The unbound nucleus {sup 7}He, produced in neutron-knockout reactions with a 240 MeV/u {sup 8}He beam in a liquid-hydrogen target, has been studied in an experiment at the ALADIN-LAND setup at GSI. From an R-matrix analysis the resonance parameters for {sup 7}He as well as the spectroscopic factor for the {sup 6}He(0{sup +}) + n configuration in its ground-state have been obtained. The spectroscopic factor is 0.61 confirming that {sup 7}He is not a pure single-particle state. An analysis of {sup 5}He data from neutron-knockout reactions of {sup 6}He in a carbon target reveals the presence of an s-wave component at low energies in the {alpha}+n relative energy spectrum. A possible low-lying exited state in {sup 7}He observed in neutron knockout data from {sup 8}He in a carbon target and tentatively interpreted as a I{sup {pi}}=1/2{sup -} state, could not be observed in the present experiment. Possible explanations of the shape difference between the {sup 7}He resonance obtained in the two knockout reactions are discussed in terms of target-dependence or different reaction mechanisms at relativistic energies.

  12. M1 and E2 transitions in the ground-state configuration of atomic ...

    Indian Academy of Sciences (India)

    2015-11-27

    Proceedings of the International Workshop/Conference on Computational Condensed Matter Physics and Materials Science (IWCCMP-2015). Posted on November 27, 2015. Guest Editors: Anurag Srivastava, C. S. Praveen, H. S. Tewari. © 2015 Indian Academy of Sciences, Bengaluru. Contact | Site index.

  13. M1 and E2 transitions in the ground-state configuration of atomic ...

    Indian Academy of Sciences (India)

    Pramana – Journal of Physics. Current Issue : Vol. 90, Issue 4 · Current Issue Volume 90 | Issue 4. April 2018. Home · Volumes & Issues · Special Issues · Forthcoming Articles · Search · Editorial Board · Information for Authors · Subscription ...

  14. M1 and E2 transitions in the ground-state configuration of atomic ...

    Indian Academy of Sciences (India)

    have calculated the forbidden transition (M1 and E2) parameters such as transition energies, log- arithmic weighted ... Keywords. Forbidden transitions; transition energies; logarithmic weighted oscillator strengths; .... optimizing the energy function based on the non-relativistic Hamiltonian of an atom,. HNR = N. ∑ j=1. (12∇ ...

  15. Periodic Ground State Configurations in a One-Dimensional Hubbard Model of Statistical Mechanics

    International Nuclear Information System (INIS)

    Kipnis, M. M.

    2000-01-01

    This paper considers an averaging procedure for the description of a particles arrangement in a Hubbard model with antiferromagnetic interactions. The arrangements are described by the devil's staircase. Completeness of the staircase is proved

  16. The self-consistent multiparticle-multihole configuration mixing. Motivations, state of the art and perspectives

    Energy Technology Data Exchange (ETDEWEB)

    Pillet, N.; Dupuis, M.; Hupin, G.; Berger, J.F. [DAM, CEA, Arpajon (France); Robin, C. [Western Michigan University, Department of Physics, Kalamazoo, MI (United States)

    2017-03-15

    The main objective of this paper is to review the state of the art of the multiparticle-multihole configuration mixing approach which was proposed and implemented using the Gogny interaction ∝ 10 years ago. Various theoretical aspects are re-analyzed when a Hamiltonian description is chosen: the link with exact many-body theories, the impact of truncations in the multiconfigurational space, the importance of defining single-particle orbitals which are consistent with the correlations introduced in the many-body wave function, the role of the self-consistency, and more practically the numerical convergence algorithm. Several applications done with the phenomenological effective Gogny interaction are discussed. Finally, future directions to extend and generalize the method are discussed. (orig.)

  17. The self-consistent multiparticle-multihole configuration mixing. Motivations, state of the art and perspectives

    Science.gov (United States)

    Pillet, N.; Robin, C.; Dupuis, M.; Hupin, G.; Berger, J.-F.

    2017-03-01

    The main objective of this paper is to review the state of the art of the multiparticle-multihole configuration mixing approach which was proposed and implemented using the Gogny interaction ˜ 10 years ago. Various theoretical aspects are re-analyzed when a Hamiltonian description is chosen: the link with exact many-body theories, the impact of truncations in the multiconfigurational space, the importance of defining single-particle orbitals which are consistent with the correlations introduced in the many-body wave function, the role of the self-consistency, and more practically the numerical convergence algorithm. Several applications done with the phenomenological effective Gogny interaction are discussed. Finally, future directions to extend and generalize the method are discussed.

  18. The self-consistent multiparticle-multihole configuration mixing. Motivations, state of the art and perspectives

    International Nuclear Information System (INIS)

    Pillet, N.; Dupuis, M.; Hupin, G.; Berger, J.F.; Robin, C.

    2017-01-01

    The main objective of this paper is to review the state of the art of the multiparticle-multihole configuration mixing approach which was proposed and implemented using the Gogny interaction ∝ 10 years ago. Various theoretical aspects are re-analyzed when a Hamiltonian description is chosen: the link with exact many-body theories, the impact of truncations in the multiconfigurational space, the importance of defining single-particle orbitals which are consistent with the correlations introduced in the many-body wave function, the role of the self-consistency, and more practically the numerical convergence algorithm. Several applications done with the phenomenological effective Gogny interaction are discussed. Finally, future directions to extend and generalize the method are discussed. (orig.)

  19. Towards 6Li-40K ground state molecules

    International Nuclear Information System (INIS)

    Brachmann, Johannes Felix Simon

    2013-01-01

    The production of a quantum gas with strong long - range dipolar interactions is a major scientific goal in the research field of ultracold gases. In their ro - vibrational ground state Li-K dimers possess a large permanent dipole moment, which could possibly be exploited for the realization of such a quantum gas. A production of these molecules can be achieved by the association of Li and K at a Feshbach resonance, followed by a coherent state transfer. In this thesis, detailed theoretical an experimental preparations to achieve state transfer by means of Stimulated Raman Adiabatic Passage (STIRAP) are described. The theoretical preparations focus on the selection of an electronically excited molecular state that is suitable for STIRAP transfer. In this context, molecular transition dipole moments for both transitions involved in STIRAP transfer are predicted for the first time. This is achieved by the calculation of Franck-Condon factors and a determination of the state in which the 6 Li- 40 K Feshbach molecules are produced. The calculations show that state transfer by use of a single STIRAP sequence is experimentally very well feasible. Further, the optical wavelengths that are needed to address the selected states are calculated. The high accuracy of the data will allow to carry out the molecular spectroscopy in a fast and efficient manner. Further, only a comparatively narrow wavelength tuneability of the spectroscopy lasers is needed. The most suitable Feshbach resonance for the production of 6 Li- 40 K molecules at experimentally manageable magnetic field strengths is occurring at 155 G. Experimentally, this resonance is investigated by means of cross-dimensional relaxation. The application of the technique at various magnetic field strengths in the vicinity of the 155 G Feshbach resonance allows a determination of the resonance position and width with so far unreached precision. This reveals the production of molecules on the atomic side of the resonance

  20. Study of Ground State Wave-function of the Neutron-rich 29,30Na Isotopes through Coulomb Breakup

    Directory of Open Access Journals (Sweden)

    Rahaman A.

    2014-03-01

    Full Text Available Coulomb breakup of unstable neutron rich nuclei 29,30Na around the ‘island of inversion’ has been studied at energy around 434 MeV/nucleon and 409 MeV/nucleon respectively. Four momentum vectors of fragments, decay neutron from excited projectile and γ-rays emitted from excited fragments after Coulomb breakup are measured in coincidence. For these nuclei, the low-lying dipole strength above one neutron threshold can be explained by direct breakup model. The analysis for Coulomb breakup of 29,30Na shows that large amount of the cross section yields the 28Na, 29Na core in ground state. The predominant ground-state configuration of 29,30Na is found to be 28Na(g.s⊗νs1/2 and 29Na(g.s⊗νs1/2,respectively.

  1. TDHF study of the He+ collision on atomic He targets at the 8Be ground state energy

    International Nuclear Information System (INIS)

    Cai, J.; Shoppa, T.D.; Langanke, K.

    1997-01-01

    Experimentally the 8 Be ground state resonance has been studied in He + collisions on atomic He atoms. The nuclear resonance manifests itself by satellite resonance lines corresponding to different electron configurations of the Be ion. Experimentally a large probability for the emission of one electron has been deduced. We study the atomic He + +He collision within a model in which the evolution of the electron wavefunction is treated dynamically in the TDHF scheme, and the motion of the nuclei is treated classically. In agreement with experiment we find a large probability for one electron to be emitted into the continuum during the lifetime of the 8 Be ground state resonance. (orig.). With 2 figs., 1 tab

  2. Prospects for transferring 87Rb84Sr dimers to the rovibrational ground state based on calculated molecular structures

    Science.gov (United States)

    Chen, Tao; Zhu, Shaobing; Li, Xiaolin; Qian, Jun; Wang, Yuzhu

    2014-06-01

    Using fitted model potential curves of the ground and lowest three excited states yielded by the relativistic Kramers-restricted multireference configuration interaction method with 19 electrons correlated, we theoretically investigate the rovibrational properties including the number of vibrational state and diagonally distributed Franck-Condon factors for a 87Rb84Sr molecule. Benefiting from a turning point at about v'=20 for the Franck-Condon factors between the ground state and spin-orbit 2(Ω=1/2) excited state, we choose |2(Ω=1/2),v'=21,J'=1> as the intermediate state in the three-level model to theoretically analyze the possibility of performing stimulated Raman adiabatic passage to transfer weakly bound RbSr molecules to the rovibrational ground state. With 1550 nm pump laser (2 W/cm2) and 1342 nm dump laser (10 mW/cm2) employed and appropriate settings of pulse time length (about 300 μs), we have formalistically achieved a round-trip transfer efficiency of 60%, namely 77% for one-way transfer. The results demonstrate the possibility of producing polar 87Rb84Sr molecules efficiently in a submicrokelvin regime, and further provide promising directions for future theoretical and experimental studies on alkali-alkaline(rare)-earth dimers.

  3. Avoided crossings, conical intersections, and low-lying excited states with a single reference method: the restricted active space spin-flip configuration interaction approach.

    Science.gov (United States)

    Casanova, David

    2012-08-28

    The restricted active space spin-flip CI (RASCI-SF) performance is tested in the electronic structure computation of the ground and the lowest electronically excited states in the presence of near-degeneracies. The feasibility of the method is demonstrated by analyzing the avoided crossing between the ionic and neutral singlet states of LiF along the molecular dissociation. The two potential energy surfaces (PESs) are explored by means of the energies of computed adiabatic and approximated diabatic states, dipole moments, and natural orbital electronic occupancies of both states. The RASCI-SF methodology is also used to study the ground and first excited singlet surface crossing involved in the double bond isomerization of ethylene, as a model case. The two-dimensional PESs of the ground (S(0)) and excited (S(1)) states are calculated for the complete configuration space of torsion and pyramidalization molecular distortions. The parameters that define the state energetics in the vicinity of the S(0)/S(1) conical intersection region are compared to complete active space self-consistent field (CASSCF) results. These examples show that it is possible to describe strongly correlated electronic states using a single reference methodology without the need to expand the wavefunction to high levels of collective excitations. Finally, RASCI is also examined in the electronic structure characterization of the ground and 2(1)A(g)(-), 1(1)B(u)(+), 1(1)B(u)(-), and 1(3)B(u)(-) states of all-trans polyenes with two to seven double bonds and beyond. Transition energies are compared to configuration interaction singles, time-dependent density functional theory (TDDFT), CASSCF, and its second-order perturbation correction calculations, and to experimental data. The capability of RASCI-SF to describe the nature and properties of each electronic state is discussed in detail. This example is also used to expose the properties of different truncations of the RASCI wavefunction and to

  4. Electromagnetic properties of the three-nucleon ground state

    International Nuclear Information System (INIS)

    Strueve, W.

    1985-01-01

    The electromagnetic form factors of the three-nucleon ground state are calculated on the base of an exact solution of the Faddeev equations. In a Hilbert space of nucleons and a possible Δ-isobar the effects of a non-perturbative description of the Δ-isobar on the magnetic form factors are studied. Pure nucleonic current operators with two- and three-particle character can be described in the extended Hilbert space by simpler one-body operators. Additionally nonrelativistic meson-exchange corrections due to π and ρ exchange are calculated consistently with the requirements of current conservation. Further relativistic corrections are estimated on selected examples. The calculations yield a total magnetic contribution of the Δ-isobar which is smaller than hitherto assumed, a static approximation of the Δ propagation is proved as inadmissible and must be rejected. Together with the meson-exchange corrections a well agreement with the experimental data at low momentum transfers results. Especially the magnetic moments and magnetization radii can be explained. For higher momentum transfers the results show the importance of further corrections. The regard of selected relativistic corrections leads to a good description of the experimental magnetic form factors. Also by this way the position of the minimum and the height of the second maximum in the 3 He charge form factor can be explained. The comparison with the latest experimental results reveals furthermore unresolved problems in the description of the 3 H charge form factor. (orig.) [de

  5. The analysis of simple configurations in the capture state of zirconium and molybdenum

    International Nuclear Information System (INIS)

    Soloviev, V.G.; Voronov, V.V.

    1975-01-01

    In sup(91,93,95,97)Zr and in sup(93,95,97,99)Mo the energies of one-quasiparticle and three-quasiparticle states with Isup(π)=1/2 + , 1/2 - and 3/2 - near the neutron binding energy Bn are calculated. The investigations of the E1 and M1 transitions from these states to one-quasiparticle components of the low-lying states are performed. The analysis of neutron and partial radiation widths is given. It is shown that the valence neutron model should work well in sup(91,93,95,97)Zr, in 99 Mo and somewhat worse - in sup(95,97)Mo. The values of one-quasiparticle components 3psub(1/2) and 3psub(3/2) in the wave function of P-wave resonance are estimated from the neutron and radiation widths, these are equal to anti b 2 approximately 10 -3 - 10 -4 . Large partial widths for the M1-transitions from the s-wave resonances in 93 Zr, sup(93,99)Mo give evidence of a rather large contribution to their wave functions, corresponding to the three-quasiparticle configurations

  6. Ground-state splitting of ultrashallow thermal donors with negative central-cell corrections in silicon

    Science.gov (United States)

    Hara, Akito; Awano, Teruyoshi

    2017-06-01

    Ultrashallow thermal donors (USTDs), which consist of light element impurities such as carbon, hydrogen, and oxygen, have been found in Czochralski silicon (CZ Si) crystals. To the best of our knowledge, these are the shallowest hydrogen-like donors with negative central-cell corrections in Si. We observed the ground-state splitting of USTDs by far-infrared optical absorption at different temperatures. The upper ground-state levels are approximately 4 meV higher than the ground-state levels. This energy level splitting is also consistent with that obtained by thermal excitation from the ground state to the upper ground state. This is direct evidence that the wave function of the USTD ground state is made up of a linear combination of conduction band minimums.

  7. Zethrenes, Extended p -Quinodimethanes, and Periacenes with a Singlet Biradical Ground State

    KAUST Repository

    Sun, Zhe

    2014-08-19

    ConspectusResearchers have studied polycyclic aromatic hydrocarbons (PAHs) for more than 100 years, and most PAHs in the neutral state reported so far have a closed-shell electronic configuration in the ground state. However, recent studies have revealed that specific types of polycyclic hydrocarbons (PHs) could have a singlet biradical ground state and exhibit unique electronic, optical, and magnetic activities. With the appropriate stabilization, these new compounds could prove useful as molecular materials for organic electronics, nonlinear optics, organic spintronics, organic photovoltaics, and energy storage devices. However, before researchers can use these materials to design new devices, they need better methods to synthesize these molecules and a better understanding of the fundamental relationship between the structure and biradical character of these compounds and their physical properties. Their biradical character makes these compounds difficult to synthesize. These compounds are also challenging to physically characterize and require the use of various experimental techniques and theoretic methods to comprehensively describe their unique properties.In this Account, we will discuss the chemistry and physics of three types of PHs with a significant singlet biradical character, primarily developed in our group. These structures are zethrenes, Z-shaped quinoidal hydrocarbons; hydrocarbons that include a proaromatic extended p-quinodimethane unit; and periacenes, acenes fused in a peri-Arrangement. We used a variety of synthetic methods to prepare these compounds and stabilized them using both thermodynamic and kinetic approaches. We probed their ground-state structures by electronic absorption, NMR, ESR, SQUID, Raman spectroscopy, and X-ray crystallography and also performed density functional theory calculations. We investigated the physical properties of these PHs using various experimental methods such as one-photon absorption, two-photon absorption

  8. Ground state solutions for asymptotically periodic Schrodinger equations with critical growth

    Directory of Open Access Journals (Sweden)

    Hui Zhang

    2013-10-01

    Full Text Available Using the Nehari manifold and the concentration compactness principle, we study the existence of ground state solutions for asymptotically periodic Schrodinger equations with critical growth.

  9. Correlated ground state and E2 giant resonance built on it

    International Nuclear Information System (INIS)

    Tohyama, Mitsuru

    1995-01-01

    Taking 16 O as an example of realistic nuclei, we demonstrate that a correlated ground state can be obtained as a long time solution of a time-dependent density-matrix formalism (TDDM) when the residual interaction is adiabatically treated. We also study in TDDM the E2 giant resonance of 16 O built on the correlated ground state and compare it with that built on the Hartree-Fock ground state. It is found that a spurious mixing of low frequency components seen in the latter is eliminated by using the correlated ground state. (author)

  10. Ground Receiving Station Reference Pair Selection Technique for a Minimum Configuration 3D Emitter Position Estimation Multilateration System

    Directory of Open Access Journals (Sweden)

    Abdulmalik Shehu Yaro

    2017-01-01

    Full Text Available Multilateration estimates aircraft position using the Time Difference Of Arrival (TDOA with a lateration algorithm. The Position Estimation (PE accuracy of the lateration algorithm depends on several factors which are the TDOA estimation error, the lateration algorithm approach, the number of deployed GRSs and the selection of the GRS reference used for the PE process. Using the minimum number of GRSs for 3D emitter PE, a technique based on the condition number calculation is proposed to select the suitable GRS reference pair for improving the accuracy of the PE using the lateration algorithm. Validation of the proposed technique was performed with the GRSs in the square and triangular GRS configuration. For the selected emitter positions, the result shows that the proposed technique can be used to select the suitable GRS reference pair for the PE process. A unity condition number is achieved for GRS pair most suitable for the PE process. Monte Carlo simulation result, in comparison with the fixed GRS reference pair lateration algorithm, shows a reduction in PE error of at least 70% for both GRS in the square and triangular configuration.

  11. Steady-state configurations of Dzyaloshinskii domain walls driven by field and current

    Energy Technology Data Exchange (ETDEWEB)

    Sánchez-Tejerina, L., E-mail: luis.st@ee.uva.es [Departamento de Electricidad y Electrónica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid (Spain); Departamento de Física Aplicada, Facultad de Ciencias, Universidad de Salamanca, 37011 Salamanca (Spain); Alejos, O. [Departamento de Electricidad y Electrónica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid (Spain); Martínez, E. [Departamento de Física Aplicada, Facultad de Ciencias, Universidad de Salamanca, 37011 Salamanca (Spain)

    2017-02-01

    The dynamics of Dzyaloshinskii domain walls (DDW) in ultrathin ferromagnetic strips with perpendicular magnetic anisotropy, for different values of both perpendicular field and longitudinal current excitation associated to the Spin-Hall effect, has been studied, taking into account different values of the interfacial Dzyaloshinskii-Moriya interaction (DMI). This study has been carried out with the help of the q-Φ one-dimensional model and micromagnetic simulations. We have found that Walker breakdown may be avoided by applying a certain threshold current, even though the inverse effect is also possible. We have also found that, for particular values of field and current, the magnetization within the DDW experiences an abrupt change of orientation, which provokes a change on the contribution of current to the terminal DDW velocity. This effect disappears for sufficiently strong DMI, as it is expected from the model. - Highlights: • Steady-state configurations of Dzyaloshinskii domain walls driven by field and current have been reported. • Field-like torques and Slonczewskii-like torques due to spin-orbit interactions have been considered. • The response is associated with the rotation of the domain wall inner magnetization. • An asymmetric behavior arising from the existence of degenerate states is shown. • The asymmetry results in different travelled distances and/or terminal speeds.

  12. Steady-state configurations of Dzyaloshinskii domain walls driven by field and current

    International Nuclear Information System (INIS)

    Sánchez-Tejerina, L.; Alejos, O.; Martínez, E.

    2017-01-01

    The dynamics of Dzyaloshinskii domain walls (DDW) in ultrathin ferromagnetic strips with perpendicular magnetic anisotropy, for different values of both perpendicular field and longitudinal current excitation associated to the Spin-Hall effect, has been studied, taking into account different values of the interfacial Dzyaloshinskii-Moriya interaction (DMI). This study has been carried out with the help of the q-Φ one-dimensional model and micromagnetic simulations. We have found that Walker breakdown may be avoided by applying a certain threshold current, even though the inverse effect is also possible. We have also found that, for particular values of field and current, the magnetization within the DDW experiences an abrupt change of orientation, which provokes a change on the contribution of current to the terminal DDW velocity. This effect disappears for sufficiently strong DMI, as it is expected from the model. - Highlights: • Steady-state configurations of Dzyaloshinskii domain walls driven by field and current have been reported. • Field-like torques and Slonczewskii-like torques due to spin-orbit interactions have been considered. • The response is associated with the rotation of the domain wall inner magnetization. • An asymmetric behavior arising from the existence of degenerate states is shown. • The asymmetry results in different travelled distances and/or terminal speeds.

  13. Optimized RVB states of the 2-d antiferromagnet: ground state and excitation spectrum

    Science.gov (United States)

    Chen, Yong-Cong; Xiu, Kai

    1993-10-01

    The Gutzwiller projection of the Schwinger-boson mean-field solution of the 2-d spin- {1}/{2} antiferromagnet in a square lattice is shown to produce the optimized, parameter-free RVB ground state. We get -0.6688 J/site and 0.311 for the energy and the staggered magnetization. The spectrum of the excited states is found to be linear and gapless near k≅0. Our calculation suggests, upon breaking of the rotational symmetry, ɛ k≅2JZ r1-γ 2k with Zr≅1.23.

  14. Mathematical aspects of ground state tunneling models in luminescence materials

    International Nuclear Information System (INIS)

    Pagonis, Vasilis; Kitis, George

    2015-01-01

    Luminescence signals from a variety of natural materials have been known to decrease with storage time at room temperature due to quantum tunneling, a phenomenon known as anomalous fading. This paper is a study of several mathematical aspects of two previously published luminescence models which describe tunneling phenomena from the ground state of a donor–acceptor system. It is shown that both models are described by the same type of integral equation, and two new analytical equations are presented. The first new analytical equation describes the effect of anomalous fading on the dose response curves (DRCs) of naturally irradiated samples. The DRCs in the model were previously expressed in the form of integral equations requiring numerical integration, while the new analytical equation can be used immediately as a tool for analyzing experimental data. The second analytical equation presented in this paper describes the anomalous fading rate (g-Value per decade) as a function of the charge density in the model. This new analytical expression for the g-Value is tested using experimental anomalous fading data for several apatite crystals which exhibit high rate of anomalous fading. The two new analytical results can be useful tools for analyzing anomalous fading data from luminescence materials. In addition to the two new analytical equations, an explanation is provided for the numerical value of a constant previously introduced in the models. - Highlights: • Comparative study of two luminescence models for feldspars. • Two new analytical equations for dose response curves and anomalous fading rate. • The numerical value z=1.8 of previously introduced constant in models explained.

  15. Photophysics of trioxatriangulenium ion. Electrophilic reactivity in the ground state and excited singlet state

    DEFF Research Database (Denmark)

    Reynisson, J.; Wilbrandt, R.; Brinck, V.

    2002-01-01

    . The physical and chemical properties of the excited singlet state of the trioxatriangulenium (TOTA(+)) carbenium ion are investigated by experimental and Computational means. The degeneracy of the lowest excited states is counteracted by Jahn-Teller-type distortion, which leads to vibronic broadening...... of the long wavelength absorption band. A strong fluorescence is observed at 520 nm (tau(n) = 14.6 ns, phi(n) = 0.12 in deaerated acetonitrile). The fluorescence is quenched by 10 aromatic electron donors predominantly via a dynamic charge transfer mechanism, but ground state complexation is shown...... triphenylenes is studied separately. Phosphorescence spectra, triplet lifetimes, and triplet-triplet absorption spectra are provided. In the discussion, TOTA(+) is compared to the unsubstituted xanthenium ion and its 9-phenyl derivative with respect to the excited state properties....

  16. Global potential energy surface of ground state singlet spin O4

    Science.gov (United States)

    Mankodi, Tapan K.; Bhandarkar, Upendra V.; Puranik, Bhalchandra P.

    2018-02-01

    A new global potential energy for the singlet spin state O4 system is reported using CASPT2/aug-cc-pVTZ ab initio calculations. The geometries for the six-dimensional surface are constructed using a novel point generation scheme that employs randomly generated configurations based on the beta distribution. The advantage of this scheme is apparent in the reduction of the number of required geometries for a reasonably accurate potential energy surface (PES) and the consequent decrease in the overall computational effort. The reported surface matches well with the recently published singlet surface by Paukku et al. [J. Chem. Phys. 147, 034301 (2017)]. In addition to the O4 PES, the ground state N4 PES is also constructed using the point generation scheme and compared with the existing PES [Y. Paukku et al., J. Chem. Phys. 139, 044309 (2013)]. The singlet surface is constructed with the aim of studying high energy O2-O2 collisions and predicting collision induced dissociation cross section to be used in simulating non-equilibrium aerothermodynamic flows.

  17. Ab initio calculation of the electronic structures of the 7∑+ ground and A 7Π and a 5∑+ excited states of MnH

    Science.gov (United States)

    Tomonari, Mutsumi; Nagashima, Umpei; Hirano, Tsuneo

    2009-04-01

    Electronic structures and molecular constants of the ground ∑7+ and low-lying A 7Π and a ∑5+ electronic excited states of the MnH molecule were studied by multireference single and double excitation configuration interaction (MR-SDCI) with Davidson's correction (+Q) calculations under exact C∞v symmetry using Slater-type basis sets. To correctly describe the ∑7+ electronic ground state, X ∑7+, at the MR-SDCI+Q calculation, we employed a large number of reference configurations in terms of the state-averaged complete active space self-consistent field (CASSCF) orbitals, taking into account the contribution from the B ∑7+ excited state. The A 7Π and a ∑5+ states can well be described by the MR-SDCI wave functions based on the CASSCF orbitals obtained for the lowest state only. In the MR-SDCI+Q, calculations of the X ∑7+, A 7Π, and a ∑5+ states required 16, 7, and 17 reference configurations, respectively. Molecular constants, i.e., re and ωe of these states and excitation energy from the X ∑7+ state, obtained at the MR-SDCI+Q level, showed a good agreement with experimental values. The small remaining differences may be accounted for by taking relativistic effects into account.

  18. Ab initio calculation of the electronic structures of the (7)Sigma+ ground and A (7)Pi and a (5)Sigma+ excited states of MnH.

    Science.gov (United States)

    Tomonari, Mutsumi; Nagashima, Umpei; Hirano, Tsuneo

    2009-04-21

    Electronic structures and molecular constants of the ground (7)Sigma(+) and low-lying A (7)Pi and a (5)Sigma(+) electronic excited states of the MnH molecule were studied by multireference single and double excitation configuration interaction (MR-SDCI) with Davidson's correction (+Q) calculations under exact C(infinity v) symmetry using Slater-type basis sets. To correctly describe the (7)Sigma(+) electronic ground state, X (7)Sigma(+), at the MR-SDCI+Q calculation, we employed a large number of reference configurations in terms of the state-averaged complete active space self-consistent field (CASSCF) orbitals, taking into account the contribution from the B (7)Sigma(+) excited state. The A (7)Pi and a (5)Sigma(+) states can well be described by the MR-SDCI wave functions based on the CASSCF orbitals obtained for the lowest state only. In the MR-SDCI+Q, calculations of the X (7)Sigma(+), A (7)Pi, and a (5)Sigma(+) states required 16, 7, and 17 reference configurations, respectively. Molecular constants, i.e., r(e) and omega(e) of these states and excitation energy from the X (7)Sigma(+) state, obtained at the MR-SDCI+Q level, showed a good agreement with experimental values. The small remaining differences may be accounted for by taking relativistic effects into account.

  19. Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State Functional.

    Science.gov (United States)

    Ziegler, Tom; Krykunov, Mykhaylo; Autschbach, Jochen

    2014-09-09

    The random phase approximation (RPA) equation of adiabatic time dependent density functional ground state response theory (ATDDFT) has been used extensively in studies of excited states. It extracts information about excited states from frequency dependent ground state response properties and avoids, thus, in an elegant way, direct Kohn-Sham calculations on excited states in accordance with the status of DFT as a ground state theory. Thus, excitation energies can be found as resonance poles of frequency dependent ground state polarizability from the eigenvalues of the RPA equation. ATDDFT is approximate in that it makes use of a frequency independent energy kernel derived from the ground state functional. It is shown in this study that one can derive the RPA equation of ATDDFT from a purely variational approach in which stationary states above the ground state are located using our constricted variational DFT (CV-DFT) method and the ground state functional. Thus, locating stationary states above the ground state due to one-electron excitations with a ground state functional is completely equivalent to solving the RPA equation of TDDFT employing the same functional. The present study is an extension of a previous work in which we demonstrated the equivalence between ATDDFT and CV-DFT within the Tamm-Dancoff approximation.

  20. Super Configuration Accounting Equation of State for WDM and HED plasma

    Science.gov (United States)

    Lee, T. G.; Busquet, M.; Gilles, D.; Klapisch, M.

    2017-10-01

    Rad-Hydro numerical codes require Equation of State (EOS) and opacities. We describe a procedure to obtain an EOS compatible with our STA opacity model. We use our relativistic super-configuration code - STA-2.5 to compute the average 〈 Z 〉 and excitation-ionization internal energy U and chemical potential _. These and other data will serve as basic inputs into a Yukawa Monte-Carlo improved version of quotidian EOS, known as YMCQ. The screening in the Yukawa potential describing the ion-ion interaction is modified by the data from STA. This integrated procedure yields the excess internal energy due to the non-ideal behavior of the EOS concordant with our opacity model and allows us to have an EOS model applicable from solid matter to very tenuous plasmas as found in laser fusion, astrophysics, or tokamaks. We shall present its application to Carbon, Aluminum and Iron. This work is made possible by a financial support from DOE/NNSA.

  1. Exact ground and excited states of an antiferromagnetic quantum spin model

    International Nuclear Information System (INIS)

    Bose, I.

    1989-08-01

    A quasi-one-dimensional spin model which consists of a chain of octahedra of spins has been suggested for which a certain parameter regime of the Hamiltonian, the ground state, can be written down exactly. The ground state is highly degenerate and can be other than a singlet. Also, several excited states can be constructed exactly. The ground state is a local RVB state for which resonance is confined to rings of spins. Some exact numerical results for an octahedron of spins have also been reported. (author). 16 refs, 2 figs, 1 tab

  2. Construction and study of exact ground states for a class of quantum antiferromagnets

    International Nuclear Information System (INIS)

    Fannes, M.

    1989-01-01

    Techniques of quantum probability are used to construct the exact ground states for a class of quantum spin systems in one dimension. This class in particular contains the antiferromagnetic models introduced by various authors under the name of VBS-models. The construction permits a detailed study of these ground states. (A.C.A.S.) [pt

  3. Long range order in the ground state of two-dimensional antiferromagnets

    International Nuclear Information System (INIS)

    Neves, E.J.; Perez, J.F.

    1985-01-01

    The existence of long range order is shown in the ground state of the two-dimensional isotropic Heisenberg antiferromagnet for S >= 3/2. The method yields also long range order for the ground state of a larger class of anisotropic quantum antiferromagnetic spin systems with or without transverse magnetic fields. (Author) [pt

  4. Ab initio calculation atomics ground state wave function for interactions Ion- Atom

    International Nuclear Information System (INIS)

    Shojaee, F.; Bolori zadeh, M. A.

    2007-01-01

    Ab initio calculation atomics ground state wave function for interactions Ion- Atom Atomic wave function expressed in a Slater - type basis obtained within Roothaan- Hartree - Fock for the ground state of the atoms He through B. The total energy is given for each atom.

  5. Ground State Structure of a Coupled 2-Fermion System in Supersymmetric Quantum Mechanics

    Science.gov (United States)

    Finster, Felix

    1997-05-01

    We prove the uniqueness of the ground state for a supersymmetric quantum mechanical system of two fermions and two bosons, which is closely related to theN=1 WZ-model. The proof is constructive and gives detailed information on what the ground state looks like

  6. Ground state structure of a coupled 2-fermion system in supersymmetric quantum mechanics

    International Nuclear Information System (INIS)

    Finster, F.

    1997-01-01

    We prove the uniqueness of the ground state for a supersymmetric quantum mechanical system of two fermions and two bosons, which is closely related to the N=1 WZ-model. The proof is constructive and gives detailed information on what the ground state looks like. copyright 1997 Academic Press, Inc

  7. Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

    DEFF Research Database (Denmark)

    Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.

    2008-01-01

    Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...

  8. Application of artificial intelligence to search ground-state geometry of clusters

    International Nuclear Information System (INIS)

    Lemes, Mauricio Ruv; Marim, L.R.; Dal Pino, A. Jr.

    2002-01-01

    We introduce a global optimization procedure, the neural-assisted genetic algorithm (NAGA). It combines the power of an artificial neural network (ANN) with the versatility of the genetic algorithm. This method is suitable to solve optimization problems that depend on some kind of heuristics to limit the search space. If a reasonable amount of data is available, the ANN can 'understand' the problem and provide the genetic algorithm with a selected population of elements that will speed up the search for the optimum solution. We tested the method in a search for the ground-state geometry of silicon clusters. We trained the ANN with information about the geometry and energetics of small silicon clusters. Next, the ANN learned how to restrict the configurational space for larger silicon clusters. For Si 10 and Si 20 , we noticed that the NAGA is at least three times faster than the 'pure' genetic algorithm. As the size of the cluster increases, it is expected that the gain in terms of time will increase as well

  9. Decamethylytterbocene complexes of bipyridines and diazabutadines: multiconfigurational ground states and open-shell singlet formation

    Energy Technology Data Exchange (ETDEWEB)

    Bauer, Eric D [Los Alamos National Laboratory; Booth, C H [LBNL; Walter, M D [LBNL; Kazhdan, D [LBNL; Hu, Y - J [LBNL; Lukens, Wayne [LBNL; Maron, Laurent [INSA TOULOUSE; Eisentein, Odile [UNIV MONTPELLIER 2; Anderson, Richard [LBNL

    2009-01-01

    Partial ytterbium f-orbital occupancy (i.e. intermediate valence) and open-shell singlet Draft 12/formation are established for a variety of bipyridine and diazabutadiene adducts to decamethylytterbocene, (C{sub 5}Me{sub 5}){sub 2}Yb or Cp*{sub 2}Yb. Data used to support this claim includes ytterbium valence measurements using Yb Lm-edge x-ray absorption near-edge structure (XANES) spectroscopy, magnetic susceptibility and Complete Active Space Self-Consistent Field (CASSCF) multi configurational calculations, as well as structural measurements compared to density-functional theory (DFT) calculations. The CASSCF calculations indicate that the intermediate valence is the result of a multiconfigurational ground state wave function that has both an open-shell singlet f{sup 13} and a closed-shell singlet f{sup 14} component. A number of other competing theories for the unusual magnetism in these materials are ruled out by the presence of intermediate valence and its lack of any significant temperature dependence. These results have implications for understanding chemical bonding not only in organolanthanide complexes, but also for organometallic chemistry in general, as well as understanding magnetic interactions in nanopartic1es and devices.

  10. Pump-dump-probe and pump-repump-probe ultrafast spectroscopy resolves cross section of an early ground state intermediate and stimulated emission in the photoreactions of the Pr ground state of the cyanobacterial phytochrome Cph1.

    Science.gov (United States)

    Fitzpatrick, Ann E; Lincoln, Craig N; van Wilderen, Luuk J G W; van Thor, Jasper J

    2012-01-26

    The primary photoreactions of the red absorbing ground state (Pr) of the cyanobacterial phytochrome Cph1 from Synechocystis PCC 6803 involve C15═C16 Z-E photoisomerization of its phycocyanobilin chromophore. The first observable product intermediate in pump-probe measurements of the photocycle, "Lumi-R", is formed with picosecond kinetics and involves excited state decay reactions that have 3 and 14 ps time constants. Here, we have studied the photochemical formation of the Lumi-R intermediate using multipulse picosecond visible spectroscopy. Pump-dump-probe (PDP) and pump-repump-probe (PRP) experiments were carried out by employing two femtosecond visible pulses with 1, 14, and 160 ps delays, together with a broadband dispersive visible probe. The time delays between the two excitation pulses have been selected to allow interaction with the dominant (3 and 14 ps) kinetic phases of Lumi-R formation. The frequency dependence of the PDP and PRP amplitudes was investigated at 620, 640, 660, and 680 nm, covering excited state absorption (λ(max) = 620 nm), ground state absorption (λ(max) = 660 nm), and stimulated emission (λ(max) = 680 nm) cross sections. Experimental double difference transient absorbance signals (ΔΔOD), from the PDP and PRP measurements, required corrections to remove contributions from ground state repumping. The sensitivity of the resulting ΔΔOD signals was systematically investigated for possible connectivity schemes and photochemical parameters. When applying a homogeneous (sequentially decaying) connectivity scheme in both the 3 and 14 ps kinetic phases, evidence for repumping of an intermediate that has an electronic ground state configuration (GSI) is taken from the dump-induced S1 formation with 620, 640, and 660 nm wavelengths and 1 and 14 ps repump delays. Evidence for repumping a GSI is also seen, for the same excitation wavelengths, when imposing a target connectivity scheme proposed in the literature for the 1 ps repump delay. In

  11. Arsenic in Ground Water of the United States

    Science.gov (United States)

    ... Team More Information Arsenic in groundwater of the United States Arsenic in groundwater is largely the result of ... Gronberg (2011) for updated arsenic map. Featured publications United States Effects of human-induced alteration of groundwater flow ...

  12. A simple parameter-free wavefunction for the ground state of two-electron atoms

    International Nuclear Information System (INIS)

    Ancarani, L U; Rodriguez, K V; Gasaneo, G

    2007-01-01

    We propose a simple and pedagogical wavefunction for the ground state of two-electron atoms which (i) is parameter free (ii) satisfies all two-particle cusp conditions (iii) yields reasonable ground-state energies, including the prediction of a bound state for H - . The mean energy, and other mean physical quantities, is evaluated analytically. The simplicity of the result can be useful as an easy-to-use wavefunction when testing collision models

  13. Exact many-electron ground states on diamond and triangle Hubbard chains

    International Nuclear Information System (INIS)

    Gulacsi, Zsolt; Kampf, Arno; Vollhardt, Dieter

    2009-01-01

    We construct exact ground states of interacting electrons on triangle and diamond Hubbard chains. The construction requires (1) a rewriting of the Hamiltonian into positive semidefinite form, (2) the construction of a many-electron ground state of this Hamiltonian, and (3) the proof of the uniqueness of the ground state. This approach works in any dimension, requires no integrability of the model, and only demands sufficiently many microscopic parameters in the Hamiltonian which have to fulfill certain relations. The scheme is first employed to construct exact ground state for the diamond Hubbard chain in a magnetic field. These ground states are found to exhibit a wide range of properties such as flat-band ferromagnetism and correlation induced metallic, half-metallic or insulating behavior, which can be tuned by changing the magnetic flux, local potentials, or electron density. Detailed proofs of the uniqueness of the ground states are presented. By the same technique exact ground states are constructed for triangle Hubbard chains and a one-dimensional periodic Anderson model with nearest-neighbor hybridization. They permit direct comparison with results obtained by variational techniques for f-electron ferromagnetism due to a flat band in CeRh 3 B 2 . (author)

  14. Electromagnetically induced transparency and absorption due to optical and ground-state coherences in 6Li

    International Nuclear Information System (INIS)

    Fuchs, J; Duffy, G J; Rowlands, W J; Lezama, A; Hannaford, P; Akulshin, A M

    2007-01-01

    We present an experimental study of sub-natural width resonances in fluorescence from a collimated beam of 6 Li atoms excited on the D 1 and D 2 lines by a bichromatic laser field. We show that in addition to ground-state Zeeman coherence, coherent population oscillations between ground and excited states contribute to the sub-natural resonances. High-contrast resonances of electromagnetically induced transparency and electromagnetically induced absorption due to both effects, i.e., ground-state Zeeman coherence and coherent population oscillations, are observed

  15. Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction

    Energy Technology Data Exchange (ETDEWEB)

    Granovsky, Alexander A., E-mail: alex.granovsky@gmail.com [Firefly project, Moscow, 117593 Moscow (Russian Federation)

    2015-12-21

    We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

  16. Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction

    International Nuclear Information System (INIS)

    Granovsky, Alexander A.

    2015-01-01

    We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation

  17. Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction.

    Science.gov (United States)

    Granovsky, Alexander A

    2015-12-21

    We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

  18. Exact ground-state correlation functions of one-dimenisonal strongly correlated electron models with resonating-valence-bond ground state

    International Nuclear Information System (INIS)

    Yamanaka, Masanori; Honjo, Shinsuke; Kohmoto, Mahito

    1996-01-01

    We investigate one-dimensional strongly correlated electron models which have the resonating-valence-bond state as the exact ground state. The correlation functions are evaluated exactly using the transfer matrix method for the geometric representations of the valence-bond states. In this method, we only treat matrices with small dimensions. This enables us to give analytical results. It is shown that the correlation functions decay exponentially with distance. The result suggests that there is a finite excitation gap, and that the ground state is insulating. Since the corresponding noninteracting systems may be insulating or metallic, we can say that the gap originates from strong correlation. The persistent currents of the present models are also investigated and found to be exactly vanishing

  19. Nonspherical atomic ground-state densities and chemical deformation densities from x-ray scattering

    International Nuclear Information System (INIS)

    Ruedenberg, K.; Schwarz, W.H.E.

    1990-01-01

    Presuming that chemical insight can be gained from the difference between the molecular electron density and the superposition of the ground-state densities of the atoms in a molecule, it is pointed out that, for atoms with degenerate ground states, an unpromoted ''atom in a molecule'' is represented by a specific ensemble of the degenerate atomic ground-state wave functions and that this ensemble is determined by the anisotropic local surroundings. The resulting atomic density contributions are termed oriented ground state densities, and the corresponding density difference is called the chemical deformation density. The constraints implied by this conceptual approach for the atomic density contributions are formulated and a method is developed for determining them from x-ray scattering data. The electron density of the appropriate promolecule and its x-ray scattering are derived, the determination of the parameters of the promolecule is outlined, and the chemical deformation density is formulated

  20. Theoretical Grounds of Formation of the Efficient State Economic Policy

    Directory of Open Access Journals (Sweden)

    Semyrak Oksana S.

    2013-12-01

    Full Text Available The article conducts historical and analytical analysis of views on the role of state administration in the sphere of economic relations by various economic directions in order to allocate traditional and newest essential reference points of the modern theory of state regulation of economy. It identifies specific features of modern models of economic policy that envisage setting goals by the state, selection of relevant efficient tools and mathematic function, which would describe dependencies between them. It considers the concept of the basic theory of economic policy of Jan Tinbergen, its advantages and shortcomings. It studies prerequisites and conducts analysis of the modern concept of the role of state in economy as a subject of the market. It considers the modern concept of economic socio-dynamics, pursuant to which the main task of the state is maximisation of social usefulness and permanent improvement of the Pareto-optimal. It considers the “socio-dynamic multiplicator” notion, which envisages availability of three main components: social effect from activity of the state, yearning of individuals for creation of something new and availability of formal and informal institutions that united first two elements.

  1. Pade approximants for the ground-state energy of closed-shell quantum dots

    International Nuclear Information System (INIS)

    Gonzalez, A.; Partoens, B.; Peeters, F.M.

    1997-08-01

    Analytic approximations to the ground-state energy of closed-shell quantum dots (number of electrons from 2 to 210) are presented in the form of two-point Pade approximants. These Pade approximants are constructed from the small- and large-density limits of the energy. We estimated that the maximum error, reached for intermediate densities, is less than ≤ 3%. Within that present approximation the ground-state is found to be unpolarized. (author). 21 refs, 3 figs, 2 tabs

  2. Many electron variational ground state of the two dimensional Anderson lattice

    International Nuclear Information System (INIS)

    Zhou, Y.; Bowen, S.P.; Mancini, J.D.

    1991-02-01

    A variational upper bound of the ground state energy of two dimensional finite Anderson lattices is determined as a function of lattice size (up to 16 x 16). Two different sets of many-electron basis vectors are used to determine the ground state for all values of the coulomb integral U. This variational scheme has been successfully tested for one dimensional models and should give good estimates in two dimensions

  3. Ground-state energy for 1D (t,U,X)-model at low densities

    International Nuclear Information System (INIS)

    Buzatu, F.D.

    1992-09-01

    In describing the properties of quasi-1D materials with a highly-screened interelectronic potential, an attractive hopping term has to be added to the Hubbard Hamiltonian. The effective interaction and the ground-state energy in ladder approximation are analyzed. At low electronic densities, the attractive part of the interaction, initially smaller than the repulsive term, can become more effective, the ground-state energy decreasing below the unperturbed value. (author). 12 refs, 4 figs

  4. Task vs. rest-different network configurations between the coactivation and the resting-state brain networks.

    Science.gov (United States)

    Di, Xin; Gohel, Suril; Kim, Eun H; Biswal, Bharat B

    2013-01-01

    There is a growing interest in studies of human brain networks using resting-state functional magnetic resonance imaging (fMRI). However, it is unclear whether and how brain networks measured during the resting-state exhibit comparable properties to brain networks during task performance. In the present study, we investigated meta-analytic coactivation patterns among brain regions based upon published neuroimaging studies, and compared the coactivation network configurations with those in the resting-state network. The strength of resting-state functional connectivity between two regions were strongly correlated with the coactivation strength. However, the coactivation network showed greater global efficiency, smaller mean clustering coefficient, and lower modularity compared with the resting-state network, which suggest a more efficient global information transmission and between system integrations during task performing. Hub shifts were also observed within the thalamus and the left inferior temporal cortex. The thalamus and the left inferior temporal cortex exhibited higher and lower degrees, respectively in the coactivation network compared with the resting-state network. These results shed light regarding the reconfiguration of the brain networks between task and resting-state conditions, and highlight the role of the thalamus in change of network configurations in task vs. rest.

  5. Task vs. rest—different network configurations between the coactivation and the resting-state brain networks

    Science.gov (United States)

    Di, Xin; Gohel, Suril; Kim, Eun H.; Biswal, Bharat B.

    2013-01-01

    There is a growing interest in studies of human brain networks using resting-state functional magnetic resonance imaging (fMRI). However, it is unclear whether and how brain networks measured during the resting-state exhibit comparable properties to brain networks during task performance. In the present study, we investigated meta-analytic coactivation patterns among brain regions based upon published neuroimaging studies, and compared the coactivation network configurations with those in the resting-state network. The strength of resting-state functional connectivity between two regions were strongly correlated with the coactivation strength. However, the coactivation network showed greater global efficiency, smaller mean clustering coefficient, and lower modularity compared with the resting-state network, which suggest a more efficient global information transmission and between system integrations during task performing. Hub shifts were also observed within the thalamus and the left inferior temporal cortex. The thalamus and the left inferior temporal cortex exhibited higher and lower degrees, respectively in the coactivation network compared with the resting-state network. These results shed light regarding the reconfiguration of the brain networks between task and resting-state conditions, and highlight the role of the thalamus in change of network configurations in task vs. rest. PMID:24062654

  6. Impurity quadrupole Kondo ground state in a dilute Pr system Y1-xPrxIr2Zn20

    Science.gov (United States)

    Yamane, Yu; Onimaru, Takahiro; Uenishi, Kazuto; Wakiya, Kazuhei; Matsumoto, Keisuke T.; Umeo, Kazunori; Takabatake, Toshiro

    2018-05-01

    The electrical resistivity ρ and specific heat C of a dilute Pr system Y1-xPrxIr2Zn20 for 0 ≤ x ≤ 0.44 were measured to study the phenomena arising from active quadrupoles of the Pr3+ ion with 4f2 configuration. On cooling, ρ's of all samples monotonically decrease, while the residual resistivity ratio ρ(300 K)/ρ(3 K) drastically decreases with x. In the whole range x ≤ 0.44, the magnetic contribution to the specific heat divided by temperature Cm/T shows a broad maximum at around 10 K, which can be reproduced by a two-level model with a first-excited triplet separated by 30 K from a ground state doublet. This indicates that the crystalline electric field ground state of the Pr ions remains in the Γ3 doublet for the cubic Td point group. On cooling, the Cm/T data for x = 0.085 and 0.44 approach constant values at Texpected from the random two-level model. By contrast, Cm/T for x = 0.044 increases continuously down to 0.08 K, suggesting a non-Fermi liquid state due to the impurity quadrupole Kondo effect.

  7. Shell structure of the A = 6 ground states from three-body dynamics

    International Nuclear Information System (INIS)

    Lehman, D.R.; Parke, W.C.

    1983-01-01

    Three-body (αNN) models of the 6 He and 6 Li ground states are used to investigate their shell structure. Three models for each nucleus are considered: simple, full (nn), and full (np) for 6 He, and simple, full (0%), and full (4%) for 6 Li. The full models in both cases are obtained by including the S/sub 1/2/, P/sub 1/2/, and P/sub 3/2/ partial waves of the αN interaction, whereas the simple model truncates to only the strongly resonant P/sub 3/2/ wave. The 6 He full models distinguish between use of the nn or np parameters for the 1 S 0 NN interaction, while the 6 Li full models have either a pure 3 S 1 NN interaction (0%) or a 3 S 1 - 3 D 1 interaction that leads to a 4% d-wave component in the deuteron (4%). These models are used to calculate the probabilities of the orbital components of the wave functions, the configuration-space single-particle orbital densities, and the configuration-space two-particle wave function amplitudes in j-j coupling with the nucleon coordinates referred to the alpha particle as the ''core'' or ''center of force.'' The results are then compared with those from phenomenological and realistic-interaction shell models. Major findings of the comparison are the following: None of the shell models considered have a distribution of orbital probabilities across shells like that predicted by three-body models; the orbital rms radii from three-body models indicate an ordering of the orbits within shells, i.e., p/sub 1/2/ outside p/sub 3/2/, unlike oscillator shell models with a single oscillator parameter where the p-shell orbitals have the same shape; and, as expected, three-body orbital densities decay at large radial distances as exponentials rather than the too compact Gaussian falling off of oscillator shell models

  8. From ground state to fission fragments: A complex, multi-dimensional multi-path problem

    International Nuclear Information System (INIS)

    Moeller, P.; Nix, J.R.; Swiatecki, W.J.

    1992-01-01

    Experimental results on the fission properties of nuclei close to 264 Fm show sudden and large changes with a change of only one or two neutrons or protons. The nucleus 258 Fm, for instance, undergoes symmetric fission with a half-life of about 0.4 ms and a kinetic-energy distribution peaked at about 235 MeV whereas 256 Fm undergoes asymmetric fission with a half-life of about 3 h and a kinetic-energy distribution peaked at about 200 MeV. Qualitatively, these sudden changes have been postulated to be due to the emergence of fragment shells in symmetric-fission products close to 132 Sn. Here we present a quantitative calculation that shows where high-kinetic-energy symmetric fusion occurs and why it is associated with a sudden and large decrease in fission half-lives. We base our study on calculations of potential-energy surfaces in the macroscopic-microscopic model and a semi-empirical model for the nuclear inertia. We use the three-quadratic-surface parameterization to generate the shapes for which the potential-energy surfaces are calculated. The use of this parameterization and the use of the finite-range macroscopic model allows for the study of two touching spheres and similar shapes. Since these shapes are thought to correspond to the scission shapes for the high-kinetic-energy events it is of crucial importance that a continuous sequence of shapes leading from the nuclear ground state to these configurations can be studied within the framework of the model. We present the results of the calculations in terms of potential-energy surfaces and fission half-lives for heavy even nuclei. The surfaces are displayed in the form of contour diagrams as functions of two moments of the shape. They clearly show the appearance of a second fission valley, which leads to scission configurations close to tow touching spheres, for fissioning systems in the vicinity of 264 Fm

  9. Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyes.

    Science.gov (United States)

    Fayet, Guillaume; Jacquemin, Denis; Wathelet, Valérie; Perpète, Eric A; Rotureau, Patricia; Adamo, Carlo

    2010-02-26

    This work presents a quantitative structure-property relationship (QSPR)-based approach allowing an accurate prediction of the excited-state properties of organic dyes (anthraquinones and azobenzenes) from ground-state molecular descriptors, obtained within the (conceptual) density functional theory (DFT) framework. The ab initio computation of the descriptors was achieved at several levels of theory, so that the influence of the basis set size as well as of the modeling of environmental effects could be statistically quantified. It turns out that, for the entire data set, a statistically-robust four-variable multiple linear regression based on PCM-PBE0/6-31G calculations delivers a R(adj)(2) of 0.93 associated to predictive errors allowing for rapid and efficient dye design. All the selected descriptors are independent of the dye's family, an advantage over previously designed QSPR schemes. On top of that, the obtained accuracy is comparable to the one of the today's reference methods while exceeding the one of hardness-based fittings. QSPR relationships specific to both families of dyes have also been built up. This work paves the way towards reliable and computationally affordable color design for organic dyes. Copyright 2009 Elsevier Inc. All rights reserved.

  10. Equilibrium states and ground state of two-dimensional fluid foams

    International Nuclear Information System (INIS)

    Graner, F.; Jiang, Y.; Janiaud, E.; Flament, C.

    2001-01-01

    We study the equilibrium energies of two-dimensional (2D) noncoarsening fluid foams, which consist of bubbles with fixed areas. The equilibrium states correspond to local minima of the total perimeter. We present a theoretical derivation of energy minima; experiments with ferrofluid foams, which can be either highly distorted, locally relaxed, or globally annealed; and Monte Carlo simulations using the extended large-Q Potts model. For a dry foam with small size variance we develop physical insight and an electrostatic analogy, which enables us to (i) find an approximate value of the global minimum perimeter, accounting for (small) area disorder, the topological distribution, and physical boundary conditions; (ii) conjecture the corresponding pattern and topology: small bubbles sort inward and large bubbles sort outward, topological charges of the same signs ''repel'' while charges of the opposite signs ''attract;'' (iii) define local and global markers to determine directly from an image how far a foam is from its ground state; (iv) conjecture that, in a local perimeter minimum at prescribed topology, the pressure distribution and thus the edge curvature are unique. Some results also apply to 3D foams

  11. Fermionic molecular dynamics for ground states and collisions of nuclei

    International Nuclear Information System (INIS)

    Feldmeier, H.; Bieler, K.; Schnack, J.

    1994-08-01

    The antisymmetric many-body trial state which describes a system of interacting fermions is parametrized in terms of localized wave packets. The equations of motion are derived from the time-dependent quantum variational principle. The resulting Fermionic Molecular Dynamics (FMD) equations include a wide range of semi-quantal to classical physics extending from deformed Hartree-Fock theory to Newtonian molecular dynamics. Conservation laws are discussed in connection with the choice of the trial state. The model is applied to heavy-ion collisions with which its basic features are illustrated. The results show a great variety of phenomena including deeply inelastic collisions, fusion, incomplete fusion, fragmentation, neck emission, promptly emitted nucleons and evaporation. (orig.)

  12. Magnetic excitations in intermediate valence semiconductors with singlet ground state

    International Nuclear Information System (INIS)

    Kikoin, K.A.; Mishchenko, A.S.

    1994-01-01

    The explanation of the origin inelastic peaks in magnetic neutron scattering spectra of the mixed-valent semiconductor SmB 6 is proposed. It is shown that the excitonic theory of intermediate valence state not only gives the value of the peak frequency but also explains the unusual angular dependence of intensity of inelastic magnetic scattering and describes the dispersion of magnetic excitations in good agreement with experiment

  13. Ground state magnetic properties of Fe nanoislands on Cu(111)

    International Nuclear Information System (INIS)

    Kishi, Tomoya; David, Melanie; Nakanishi, Hiroshi; Kasai, Hideaki; Dino, Wilson Agerico; Komori, Fumio

    2005-01-01

    We investigate magnetic properties of Fe nanoislands on Cu(111) in the relaxed structure within the density functional theory. We observe that the nanoislands exhibit the ferromagnetic properties with large magnetic moment. We find that the change in the magnetic moment of each Fe atom is induced by deposition on Cu(111) and structure relaxation of Fe nanoislands. Moreover, we examine the stability of ferromagnetic states of Fe nanoislands by performing the total energy calculations. (author)

  14. Gapless Spin-Liquid Ground State in the S =1 /2 Kagome Antiferromagnet

    Science.gov (United States)

    Liao, H. J.; Xie, Z. Y.; Chen, J.; Liu, Z. Y.; Xie, H. D.; Huang, R. Z.; Normand, B.; Xiang, T.

    2017-03-01

    The defining problem in frustrated quantum magnetism, the ground state of the nearest-neighbor S =1 /2 antiferromagnetic Heisenberg model on the kagome lattice, has defied all theoretical and numerical methods employed to date. We apply the formalism of tensor-network states, specifically the method of projected entangled simplex states, which combines infinite system size with a correct accounting for multipartite entanglement. By studying the ground-state energy, the finite magnetic order appearing at finite tensor bond dimensions, and the effects of a next-nearest-neighbor coupling, we demonstrate that the ground state is a gapless spin liquid. We discuss the comparison with other numerical studies and the physical interpretation of this result.

  15. Ground States of Random Spanning Trees on a D-Wave 2X

    Science.gov (United States)

    Hall, J. S.; Hobl, L.; Novotny, M. A.; Michielsen, Kristel

    The performances of two D-Wave 2 machines (476 and 496 qubits) and of a 1097-qubit D-Wave 2X were investigated. Each chip has a Chimera interaction graph calG . Problem input consists of values for the fields hj and for the two-qubit interactions Ji , j of an Ising spin-glass problem formulated on calG . Output is returned in terms of a spin configuration {sj } , with sj = +/- 1 . We generated random spanning trees (RSTs) uniformly distributed over all spanning trees of calG . On the 476-qubit D-Wave 2, RSTs were generated on the full chip with Ji , j = - 1 and hj = 0 and solved one thousand times. The distribution of solution energies and the average magnetization of each qubit were determined. On both the 476- and 1097-qubit machines, four identical spanning trees were generated on each quadrant of the chip. The statistical independence of these regions was investigated. In another study, on the D-Wave 2X, one hundred RSTs with random Ji , j ∈ { - 1 , 1 } and hj = 0 were generated on the full chip. Each RST problem was solved one hundred times and the number of times the ground state energy was found was recorded. This procedure was repeated for square subgraphs, with dimensions ranging from 7 ×7 to 11 ×11. Supported in part by NSF Grants DGE-0947419 and DMR-1206233. D-Wave time provided by D-Wave Systems and by the USRA Quantum Artificial Intelligence Laboratory Research Opportunity.

  16. Coexisting Kondo singlet state with antiferromagnetic long-range order: A possible ground state for Kondo insulators

    International Nuclear Information System (INIS)

    Zhang Guangming; Yu Lu

    2000-04-01

    The ground-state phase diagram of a half-filled anisotropic Kondo lattice model is calculated within a mean-field theory. For small transverse exchange coupling J perpendicular perpendicular c1 , the ground state shows an antiferromagnetic long-range order with finite staggered magnetizations of both localized spins and conduction electrons. When J perpendicular > J perpendicular c2 , the long-range order is destroyed and the system is in a disordered Kondo singlet state with a hybridization gap. Both ground states can describe the low-temperature phases of Kondo insulating compounds. Between these two distinct phases, there may be a coexistent regime as a result of the balance between local Kondo screening and magnetic interactions. (author)

  17. Ground state of the polar alkali-metal-atom-strontium molecules: Potential energy curve and permanent dipole moment

    International Nuclear Information System (INIS)

    Guerout, R.; Aymar, M.; Dulieu, O.

    2010-01-01

    In this study, we investigate the structure of the polar alkali-metal-atom-strontium diatomic molecules as possible candidates for the realization of samples of ultracold polar molecular species not yet investigated experimentally. Using a quantum chemistry approach based on effective core potentials and core polarization potentials, we model these systems as effective three-valence-electron systems, allowing for calculation of electronic properties with full configuration interaction. The potential curve and the permanent dipole moment of the 2 Σ + ground state are determined as functions of the internuclear distance for LiSr, NaSr, KSr, RbSr, and CsSr molecules. These molecules are found to exhibit a significant permanent dipole moment, though smaller than those of the alkali-metal-atom-Rb molecules.

  18. Spectral probes of the holographic Fermi ground state: Dialing between the electron star and AdS Dirac hair

    International Nuclear Information System (INIS)

    Cubrovic, Mihailo; Liu Yan; Schalm, Koenraad; Sun Yawen; Zaanen, Jan

    2011-01-01

    We argue that the electron star and the anti-de Sitter (AdS) Dirac hair solution are two limits of the free charged Fermi gas in AdS. Spectral functions of holographic duals to probe fermions in the background of electron stars have a free parameter that quantifies the number of constituent fermions that make up the charge and energy density characterizing the electron star solution. The strict electron star limit takes this number to be infinite. The Dirac hair solution is the limit where this number is unity. This is evident in the behavior of the distribution of holographically dual Fermi surfaces. As we decrease the number of constituents in a fixed electron star background the number of Fermi surfaces also decreases. An improved holographic Fermi ground state should be a configuration that shares the qualitative properties of both limits.

  19. Degenerate ground states and multiple bifurcations in a two-dimensional q-state quantum Potts model.

    Science.gov (United States)

    Dai, Yan-Wei; Cho, Sam Young; Batchelor, Murray T; Zhou, Huan-Qiang

    2014-06-01

    We numerically investigate the two-dimensional q-state quantum Potts model on the infinite square lattice by using the infinite projected entangled-pair state (iPEPS) algorithm. We show that the quantum fidelity, defined as an overlap measurement between an arbitrary reference state and the iPEPS ground state of the system, can detect q-fold degenerate ground states for the Z_{q} broken-symmetry phase. Accordingly, a multiple bifurcation of the quantum ground-state fidelity is shown to occur as the transverse magnetic field varies from the symmetry phase to the broken-symmetry phase, which means that a multiple-bifurcation point corresponds to a critical point. A (dis)continuous behavior of quantum fidelity at phase transition points characterizes a (dis)continuous phase transition. Similar to the characteristic behavior of the quantum fidelity, the magnetizations, as order parameters, obtained from the degenerate ground states exhibit multiple bifurcation at critical points. Each order parameter is also explicitly demonstrated to transform under the Z_{q} subgroup of the symmetry group of the Hamiltonian. We find that the q-state quantum Potts model on the square lattice undergoes a discontinuous (first-order) phase transition for q=3 and q=4 and a continuous phase transition for q=2 (the two-dimensional quantum transverse Ising model).

  20. g-factor of the ground state of 73Se

    International Nuclear Information System (INIS)

    Nishimura, Katsuhiko; Ohya, Susumu; Mutsuro, Naoshi

    1987-01-01

    Nuclear magnetic resonance on oriented 73 Se in an iron host has been observed at about 7mK. From resonance-shift measurement, the magnetic hyperfine-splitting frequency μ M , g-factor and magnetic hyperfine field were derived as μ M =102.61(3)MH z , |g(9/2 + )|=0.188(16) and B HF ( 73 SeFe)=716(81)kG. The experimental values of the g-factors of the g 9/2 neutron states, in the neighborhood of the neutron number 40, are compared with the theoretical values based on the core-polarization model. (author)

  1. Engineering an all-optical route to ultracold molecules in their vibronic ground state

    OpenAIRE

    Koch, Christiane P.; Moszynski, Robert

    2008-01-01

    We propose an improved photoassociation scheme to produce ultracold molecules in their vibronic ground state for the generic case where non-adiabatic effects facilitating transfer to deeply bound levels are absent. Formation of molecules is achieved by short laser pulses in a Raman-like pump-dump process where an additional near-infrared laser field couples the excited state to an auxiliary state. The coupling due to the additional field effectively changes the shape of the excited state pote...

  2. Ground state energy and width of 7He from 8Li proton knockout

    International Nuclear Information System (INIS)

    Denby, D. H.; DeYoung, P. A.; Hall, C. C.; Baumann, T.; Bazin, D.; Spyrou, A.; Breitbach, E.; Howes, R.; Brown, J.; Frank, N.; Gade, A.; Mosby, S. M.; Peters, W. A.; Thoennessen, M.; Hinnefeld, J.; Hoffman, C. R.; Jenson, R. A.; Luther, B.; Olson, C. W.; Schiller, A.

    2008-01-01

    The ground state energy and width of 7 He has been measured with the Modular Neutron Array (MoNA) and superconducting dipole Sweeper magnet experimental setup at the National Superconducting Cyclotron Laboratory. 7 He was produced by proton knockout from a secondary 8 Li beam. The measured decay energy spectrum is compared to simulations based on Breit-Wigner line shape with an energy-dependent width for the resonant state. The energy of the ground state is found to be 400(10) keV with a full-width at half-maximum of 125( -15 +40 ) keV

  3. Extended random-phase approximation with three-body ground-state correlations

    International Nuclear Information System (INIS)

    Tohyama, M.; Schuck, P.

    2008-01-01

    An extended random-phase approximation (ERPA) which contains the effects of ground-state correlations up to a three-body level is applied to an extended Lipkin model which contains an additional particle-scattering term. Three-body correlations in the ground state are necessary to preserve the hermiticity of the Hamiltonian matrix of ERPA. Two approximate forms of ERPA which neglect the three-body correlations are also applied to investigate the importance of three-body correlations. It is found that the ground-state energy is little affected by the inclusion of the three-body correlations. On the contrary, three-body correlations for the excited states can become quite important. (orig.)

  4. Quantum ground state and single-phonon control of a mechanical resonator.

    Science.gov (United States)

    O'Connell, A D; Hofheinz, M; Ansmann, M; Bialczak, Radoslaw C; Lenander, M; Lucero, Erik; Neeley, M; Sank, D; Wang, H; Weides, M; Wenner, J; Martinis, John M; Cleland, A N

    2010-04-01

    Quantum mechanics provides a highly accurate description of a wide variety of physical systems. However, a demonstration that quantum mechanics applies equally to macroscopic mechanical systems has been a long-standing challenge, hindered by the difficulty of cooling a mechanical mode to its quantum ground state. The temperatures required are typically far below those attainable with standard cryogenic methods, so significant effort has been devoted to developing alternative cooling techniques. Once in the ground state, quantum-limited measurements must then be demonstrated. Here, using conventional cryogenic refrigeration, we show that we can cool a mechanical mode to its quantum ground state by using a microwave-frequency mechanical oscillator-a 'quantum drum'-coupled to a quantum bit, which is used to measure the quantum state of the resonator. We further show that we can controllably create single quantum excitations (phonons) in the resonator, thus taking the first steps to complete quantum control of a mechanical system.

  5. Learning Approach on the Ground State Energy Calculation of Helium Atom

    International Nuclear Information System (INIS)

    Shah, Syed Naseem Hussain

    2010-01-01

    This research investigated the role of learning approach on the ground state energy calculation of Helium atom in improving the concepts of science teachers at university level. As the exact solution of several particles is not possible here we used approximation methods. Using this method one can understand easily the calculation of ground state energy of any given function. Variation Method is one of the most useful approximation methods in estimating the energy eigen values of the ground state and the first few excited states of a system, which we only have a qualitative idea about the wave function.The objective of this approach is to introduce and involve university teacher in new research, to improve their class room practices and to enable teachers to foster critical thinking in students.

  6. Two-electron states of a group-V donor in silicon from atomistic full configuration interactions

    Science.gov (United States)

    Tankasala, Archana; Salfi, Joseph; Bocquel, Juanita; Voisin, Benoit; Usman, Muhammad; Klimeck, Gerhard; Simmons, Michelle Y.; Hollenberg, Lloyd C. L.; Rogge, Sven; Rahman, Rajib

    2018-05-01

    Two-electron states bound to donors in silicon are important for both two-qubit gates and spin readout. We present a full configuration interaction technique in the atomistic tight-binding basis to capture multielectron exchange and correlation effects taking into account the full band structure of silicon and the atomic-scale granularity of a nanoscale device. Excited s -like states of A1 symmetry are found to strongly influence the charging energy of a negative donor center. We apply the technique on subsurface dopants subjected to gate electric fields and show that bound triplet states appear in the spectrum as a result of decreased charging energy. The exchange energy, obtained for the two-electron states in various confinement regimes, may enable engineering electrical control of spins in donor-dot hybrid qubits.

  7. The Electro-Excitation Form Factors for Ground and 5.65 MeV Excited States of 6Li Nucleus

    International Nuclear Information System (INIS)

    Dakhil, Z.A.; Salih, L.; Al-Qazaz, B.S.

    2010-01-01

    The transverse electron scattering form factors are calculated for the ground state and for the (5.65 MeV) excited state [JπT =1 + 2 0 ] of 6 Li. These form factors are analyzed in the framework of the harmonic oscillator shell model. The two-body interaction of Cohen and Kurath is used to generate the p-shell wave functions. The core polarization effects are included in the calculations through effective g-factors. A higher configuration effect outside the 1p-shell model space enhances the form factors for q-values and reasonably reproduces the data. The results are compared with other theoretical models

  8. The electronic structure of VO in its ground and electronically excited states: A combined matrix isolation and quantum chemical (MRCI) study

    International Nuclear Information System (INIS)

    Hübner, Olaf; Hornung, Julius; Himmel, Hans-Jörg

    2015-01-01

    The electronic ground and excited states of the vanadium monoxide (VO) molecule were studied in detail. Electronic absorption spectra for the molecule isolated in Ne matrices complement the previous gas-phase spectra. A thorough quantum chemical (multi-reference configuration interaction) study essentially confirms the assignment and characterization of the electronic excitations observed for VO in the gas-phase and in Ne matrices and allows the clarification of open issues. It provides a complete overview over the electronically excited states up to about 3 eV of this archetypical compound

  9. Triply heavy tetraquark states with the QQ anti Q anti q configuration

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Kan; Liu, Xiang [Lanzhou University, School of Physical Science and Technology, Lanzhou (China); Lanzhou University and Institute of Modern Physics of CAS, Research Center for Hadron and CSR Physics, Lanzhou (China); Liu, Yan-Rui; Wu, Jing [Shandong University, School of Physics and Key Laboratory of Particle Physics and Particle Irradiation (MOE), Jinan (China); Zhu, Shi-Lin [Peking University, School of Physics and State Key Laboratory of Nuclear Physics and Technology, Beijing (China); Collaborative Innovation Center of Quantum Matter, Beijing (China); Peking University, Center of High Energy Physics, Beijing (China)

    2017-01-15

    In the framework of the color-magnetic interaction, we systematically investigate the mass splittings of the QQ anti Q anti q tetraquark states and estimate their rough masses in this work. These systems include the explicitly exotic states cc anti b anti q and bb anti c anti q and the hidden exotic states cc anti c anti q, cb anti b anti q, bc anti c anti q, and bb anti b anti q. If a state around the estimated mass region can be observed, its nature as a genuine tetraquark is favored. The strong decay patterns shown here will be helpful to the experimental search for these exotic states. (orig.)

  10. Ground water share in supplying domestic water in Khartoum state

    International Nuclear Information System (INIS)

    Mohammed, M. E. A.

    2010-10-01

    In this research study of the sources of groundwater from wells and stations that rely on the national authority for urban water in the state of Khartoum, this study includes three areas, namely the Khartoum area, North Khartoum and Omdurman area. This research evaluate and identify the sources of groundwater from wells and stations and find out the productivity of wells and underground stations. The study period were identified from 2004 to 2008 during this commoners were Alabaralgeoffip Knowledge Production and stations from the water. The methods used in this study was to determine the sources of groundwater from wells and stations in the three areas with the knowledge of the percentage in each year and the total amount of water produced from wells and stations in Khartoum, North Khartoum and Omdurman it is clear from this study that the percentage of productivity in the annual increase to varying degrees in floater from 2004 to 2008 and also clear that the Omdurman area depends on groundwater wells over a maritime area of stations based on stations with more and more consumption of Khartoum and the sea. Also been identified on the tank top and bottom of the tank where the chemical properties and physical properties after the identification of these qualities and characteristics have been identified the quantity and quality of water produced from wells and stations. (Author)

  11. Ground state properties of MnB{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Winter, Jan Lennart; Steinki, Nico; Schulze Grachtrup, Dirk; Menzel, Dirk; Suellow, Stefan [Institut fuer Physik der Kondensierten Materie, TU Braunschweig (Germany); Knappschneider, Arno; Albert, Barbara [Eduard-Zintl-Institut fuer Anorganische und Physikalische Chemie, TU Darmstadt (Germany)

    2016-07-01

    Recently, single crystalline MnB{sub 4} was synthesized for the first time, yielding microscale crystals with dimensions of the order of 200 μm. Based on band structure calculations, it was argued that the material is semiconducting as result of a Peierls distortion. Conversely, in a study of polycrystalline material it was concluded that the material is a weakly ferromagnetic metal. To establish if MnB{sub 4} is a semiconductor we have carried out single crystal four point resistivity measurements. For this purpose a setup for measuring microscale samples was developed and characterized. Qualitatively, we find semiconducting behavior (increasing resistivity for decreasing temperature), although a band gap could not be derived because of a non-linear Arrhenius plot. Our data are consistent with MnB{sub 4} being a pseudogap/small gap material as proposed. A pronounced sample dependence of the transport properties points to the presence of impurity states. For the single crystals no ferromagnetic signatures could be obtained, suggesting an extrinsic cause of it in polycrystalline material.

  12. Stability and related properties of vacua and ground states

    International Nuclear Information System (INIS)

    Wreszinski, Walter F.; Jaekel, Christian D.

    2008-01-01

    We consider the formal non-relativistic limit (nrl) of the :φ 4 : s+1 relativistic quantum field theory (rqft), where s is the space dimension. Following the work of R. Jackiw [R. Jackiw, in: A. Ali, P. Hoodbhoy (Eds.), Beg Memorial Volume, World Scientific, Singapore, 1991], we show that, for s = 2 and a given value of the ultraviolet cutoff κ, there are two ways to perform the nrl: (i) fixing the renormalized mass m 2 equal to the bare mass m 0 2 ; (ii) keeping the renormalized mass fixed and different from the bare mass m 0 2 . In the (infinite-volume) two-particle sector the scattering amplitude tends to zero as κ → ∞ in case (i) and, in case (ii), there is a bound state, indicating that the interaction potential is attractive. As a consequence, stability of matter fails for our boson system. We discuss why both alternatives do not reproduce the low-energy behaviour of the full rqft. The singular nature of the nrl is also nicely illustrated for s = 1 by a rigorous stability/instability result of a different nature

  13. Democratic Republic of Congo A Fertile Ground for Instability in the Great Lakes Region States

    Science.gov (United States)

    2017-06-09

    ravaged by a brutal armed conflict. In comparison to the three past presidents, Joseph Kabila has managed to restore political stability and calm to much...DEMOCRATIC REPUBLIC OF CONGO-A FERTILE GROUND FOR INSTABILITY IN THE GREAT LAKES REGION STATES A thesis presented to the Faculty of...From - To) AUG 2016 – JUNE 2017 4. TITLE AND SUBTITLE Democratic Republic of Congo-A Fertile Ground for Instability in the Great Lakes Region

  14. Construction of ground-state preserving sparse lattice models for predictive materials simulations

    Science.gov (United States)

    Huang, Wenxuan; Urban, Alexander; Rong, Ziqin; Ding, Zhiwei; Luo, Chuan; Ceder, Gerbrand

    2017-08-01

    First-principles based cluster expansion models are the dominant approach in ab initio thermodynamics of crystalline mixtures enabling the prediction of phase diagrams and novel ground states. However, despite recent advances, the construction of accurate models still requires a careful and time-consuming manual parameter tuning process for ground-state preservation, since this property is not guaranteed by default. In this paper, we present a systematic and mathematically sound method to obtain cluster expansion models that are guaranteed to preserve the ground states of their reference data. The method builds on the recently introduced compressive sensing paradigm for cluster expansion and employs quadratic programming to impose constraints on the model parameters. The robustness of our methodology is illustrated for two lithium transition metal oxides with relevance for Li-ion battery cathodes, i.e., Li2xFe2(1-x)O2 and Li2xTi2(1-x)O2, for which the construction of cluster expansion models with compressive sensing alone has proven to be challenging. We demonstrate that our method not only guarantees ground-state preservation on the set of reference structures used for the model construction, but also show that out-of-sample ground-state preservation up to relatively large supercell size is achievable through a rapidly converging iterative refinement. This method provides a general tool for building robust, compressed and constrained physical models with predictive power.

  15. Modeling of the stress-strain state of the ground mass contaminated with peracetic acid

    Directory of Open Access Journals (Sweden)

    Levenko Anna

    2017-01-01

    Full Text Available None of the methods described previously provides a solution to the problem that deals with the SSS evaluation of the ground mass which is under the influence of chemically active substances and, in particular, under the influence of peracetic acid. The stress-strain state of the ground mass contaminated with peracetic acid was estimated. Stresses occurring in the ground mass in the natural state were determined after the entry of acid into it and after the chemical fixation of it with sodium silicate. All the parameters of the stress-strain state of the ground mass were obtained under a number of physical and mechanical conditions. It was determined that following the work on the silicatization of the ground mass contaminated with peracetic acid the quantity of strain decreased by 26.11 to 48.9%. The comparison of the results of stress calculations indicates the stress reduction in the ground mass in 1.8 – 2.6 times after its fixing.

  16. Triply heavy tetraquark states with the $QQ\\bar{Q}\\bar{q}$ configuration

    OpenAIRE

    Chen, Kan; Liu, Xiang; Wu, Jing; Liu, Yan-Rui; Zhu, Shi-Lin

    2016-01-01

    In the framework of the color-magnetic interaction, we systematically investigate the mass splittings of the $QQ\\bar{Q}\\bar{q}$ tetraquark states and estimated their rough masses in this work. These systems include the explicitly exotic states $cc\\bar{b}\\bar{q}$ and $bb\\bar{c}\\bar{q}$ and the hidden exotic states $cc\\bar{c}\\bar{q}$, $cb\\bar{b}\\bar{q}$, $bc\\bar{c}\\bar{q}$, and $bb\\bar{b}\\bar{q}$. If a state around the estimated mass region could be observed, its nature as a genuine tetraquark ...

  17. Formulation of thermodynamics for the glassy state : Configurational energy as a modest source of energy

    NARCIS (Netherlands)

    Nieuwenhuizen, T.M.

    2001-01-01

    Glass is an under-cooled liquid that very slowly relaxes towards the equilibrium crystalline state. Its energy balance is ill understood, since it is widely believed that the glassy state cannot be described thermodynamically. However, the classical paradoxes involving the Ehrenfest relations and

  18. Structural Distortion Stabilizing the Antiferromagnetic and Semiconducting Ground State of BaMn2As2

    Directory of Open Access Journals (Sweden)

    Ekkehard Krüger

    2016-09-01

    Full Text Available We report evidence that the experimentally found antiferromagnetic structure as well as the semiconducting ground state of BaMn 2 As 2 are caused by optimally-localized Wannier states of special symmetry existing at the Fermi level of BaMn 2 As 2 . In addition, we find that a (small tetragonal distortion of the crystal is required to stabilize the antiferromagnetic semiconducting state. To our knowledge, this distortion has not yet been established experimentally.

  19. Van der Waals potential and vibrational energy levels of the ground state radon dimer

    Science.gov (United States)

    Sheng, Xiaowei; Qian, Shifeng; Hu, Fengfei

    2017-08-01

    In the present paper, the ground state van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10/C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the ground state radon dimer are calculated. 40 vibrational energy levels are observed in the ground state of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.

  20. Antibonding hole ground state in InAs quantum dot molecules

    Energy Technology Data Exchange (ETDEWEB)

    Planelles, Josep [Departament de Química Física i Analítica, Universitat Jaume I, E-12080, Castelló (Spain)

    2015-01-22

    Using four-band k⋅p Hamiltonians, we study how strain and position-dependent effective masses influence hole tunneling in vertically coupled InAs/GaAs quantum dots. Strain reduces the tunneling and hence the critical interdot distance required for the ground state to change from bonding to antibonding. Variable mass has the opposite effect and a rough compensation leaves little affected the critical bonding-to-antibonding ground state crossover. An alternative implementation of the magnetic field in the envelope function Hamiltonian is given which retrieves the experimental denial of possible after growth reversible magnetically induced bonding-to-antibonding ground state transition, predicted by the widely used Luttinger-Kohn Hamiltonian.

  1. Exact ground-state correlation functions of an atomic-molecular Bose–Einstein condensate model

    Science.gov (United States)

    Links, Jon; Shen, Yibing

    2018-05-01

    We study the ground-state properties of an atomic-molecular Bose–Einstein condensate model through an exact Bethe Ansatz solution. For a certain range of parameter choices, we prove that the ground-state Bethe roots lie on the positive real-axis. We then use a continuum limit approach to obtain a singular integral equation characterising the distribution of these Bethe roots. Solving this equation leads to an analytic expression for the ground-state energy. The form of the expression is consistent with the existence of a line of quantum phase transitions, which has been identified in earlier studies. This line demarcates a molecular phase from a mixed phase. Certain correlation functions, which characterise these phases, are then obtained through the Hellmann–Feynman theorem.

  2. Electronic configuration of nFe/3Cr/nFe (n=1-6) trilayers in FM state

    International Nuclear Information System (INIS)

    Botana, J.; Pereiro, M.; Baldomir, D.; Arias, J.E.; Warda, K.; Wojtczak, L.

    2007-01-01

    Ab initio calculations have been performed on several ultrathin Fe/Cr/Fe trilayer systems in ferromagnetic configuration, with a fixed width of the spacer chromium slab of three atomic monolayers, and both iron slabs symmetrically varying in a range from 1 to 6 atomic monolayers. We have calculated the charge distribution of these trilayers and calculated and plotted the density of states of every one of them. We have identified Friedel-like oscillations of the charge distribution from the Mulliken population analysis in the Fe slabs

  3. Non-degenerated Ground States and Low-degenerated Excited States in the Antiferromagnetic Ising Model on Triangulations

    Science.gov (United States)

    Jiménez, Andrea

    2014-02-01

    We study the unexpected asymptotic behavior of the degeneracy of the first few energy levels in the antiferromagnetic Ising model on triangulations of closed Riemann surfaces. There are strong mathematical and physical reasons to expect that the number of ground states (i.e., degeneracy) of the antiferromagnetic Ising model on the triangulations of a fixed closed Riemann surface is exponential in the number of vertices. In the set of plane triangulations, the degeneracy equals the number of perfect matchings of the geometric duals, and thus it is exponential by a recent result of Chudnovsky and Seymour. From the physics point of view, antiferromagnetic triangulations are geometrically frustrated systems, and in such systems exponential degeneracy is predicted. We present results that contradict these predictions. We prove that for each closed Riemann surface S of positive genus, there are sequences of triangulations of S with exactly one ground state. One possible explanation of this phenomenon is that exponential degeneracy would be found in the excited states with energy close to the ground state energy. However, as our second result, we show the existence of a sequence of triangulations of a closed Riemann surface of genus 10 with exactly one ground state such that the degeneracy of each of the 1st, 2nd, 3rd and 4th excited energy levels belongs to O( n), O( n 2), O( n 3) and O( n 4), respectively.

  4. Stability of the electroweak ground state in the Standard Model and its extensions

    International Nuclear Information System (INIS)

    Di Luzio, Luca; Isidori, Gino; Ridolfi, Giovanni

    2016-01-01

    We review the formalism by which the tunnelling probability of an unstable ground state can be computed in quantum field theory, with special reference to the Standard Model of electroweak interactions. We describe in some detail the approximations implicitly adopted in such calculation. Particular attention is devoted to the role of scale invariance, and to the different implications of scale-invariance violations due to quantum effects and possible new degrees of freedom. We show that new interactions characterized by a new energy scale, close to the Planck mass, do not invalidate the main conclusions about the stability of the Standard Model ground state derived in absence of such terms.

  5. Stability of the electroweak ground state in the Standard Model and its extensions

    Energy Technology Data Exchange (ETDEWEB)

    Di Luzio, Luca, E-mail: diluzio@ge.infn.it [Dipartimento di Fisica, Università di Genova and INFN, Sezione di Genova, Via Dodecaneso 33, I-16146 Genova (Italy); Isidori, Gino [Department of Physics, University of Zürich, Winterthurerstrasse 190, CH-8057 Zürich (Switzerland); Ridolfi, Giovanni [Dipartimento di Fisica, Università di Genova and INFN, Sezione di Genova, Via Dodecaneso 33, I-16146 Genova (Italy)

    2016-02-10

    We review the formalism by which the tunnelling probability of an unstable ground state can be computed in quantum field theory, with special reference to the Standard Model of electroweak interactions. We describe in some detail the approximations implicitly adopted in such calculation. Particular attention is devoted to the role of scale invariance, and to the different implications of scale-invariance violations due to quantum effects and possible new degrees of freedom. We show that new interactions characterized by a new energy scale, close to the Planck mass, do not invalidate the main conclusions about the stability of the Standard Model ground state derived in absence of such terms.

  6. Stability of the electroweak ground state in the Standard Model and its extensions

    Directory of Open Access Journals (Sweden)

    Luca Di Luzio

    2016-02-01

    Full Text Available We review the formalism by which the tunnelling probability of an unstable ground state can be computed in quantum field theory, with special reference to the Standard Model of electroweak interactions. We describe in some detail the approximations implicitly adopted in such calculation. Particular attention is devoted to the role of scale invariance, and to the different implications of scale-invariance violations due to quantum effects and possible new degrees of freedom. We show that new interactions characterized by a new energy scale, close to the Planck mass, do not invalidate the main conclusions about the stability of the Standard Model ground state derived in absence of such terms.

  7. Ground State of Bosons in Bose-Fermi Mixture with Spin-Orbit Coupling

    Science.gov (United States)

    Sakamoto, Ryohei; Ono, Yosuke; Hatsuda, Rei; Shiina, Kenta; Arahata, Emiko; Mori, Hiroyuki

    2017-07-01

    We study an effect of spin-1/2 fermions on the ground state of a Bose system with equal Rashba and Dresselhaus spin-orbit coupling. By using mean-field and tight-binding approximations, we show the ground state phase diagram of the Bose system in the spin-orbit coupled Bose-Fermi mixture and find that the characteristic phase domain, where a spin current of fermions may be induced, can exist even in the presence of a significantly large number of fermions.

  8. Numerical study of the t-J model: Exact ground state and flux phases

    International Nuclear Information System (INIS)

    Hasegawa, Y.; Poilblanc, D.

    1990-01-01

    Strongly correlated 2D electrons described by the t-J model are investigated numerically. Exact ground state for one and two holes in a finite cluster with periodic boundary conditions are obtained by using the Lanczos algorithm. The effects of Coulomb repulsion of the holes on the nearest neighbor sites are taken into account. Commensurate flux phases are investigated for the same size of clusters. They are shown to be a good approximation for the ground state specially in the intermediate value of J/t. (author). 21 refs, 3 figs

  9. Fission barriers and asymmetric ground states in the relativistic mean-field theory

    International Nuclear Information System (INIS)

    Rutz, K.; Reinhard, P.G.; Greiner, W.

    1995-01-01

    The symmetric and asymmetric fission path for 240 Pu, 232 Th and 226 Ra is investigated within the relativistic mean-field model. Standard parametrizations which are well fitted to nuclear ground-state properties are found to deliver reasonable qualitative and quantitative features of fission, comparable to similar nonrelativistic calculations. Furthermore, stable octupole deformations in the ground states of radium isotopes are investigated. They are found in a series of isotopes, qualitatively in agreement with nonrelativistic models. But the quantitative details differ amongst the models and between the various relativistic parametrizations. (orig.)

  10. Numerical study of ground state and low lying excitations of quantum antiferromagnets

    International Nuclear Information System (INIS)

    Trivedi, N.; Ceperley, D.M.

    1989-01-01

    The authors have studied, via Green function Monte Carlo (GFMC), the S = 1/2 Heisenberg quantum antiferromagnet in two dimensions on a square lattice. They obtain the ground state energy with only statistical errors E 0 /J = -0.6692(2), the staggered magnetization m † = 0.31(2), and from the long wave length behavior of the structure factor, the spin wave velocity c/c o = 1.14(5). They show that the ground state wave function has long range pair correlations arising from the zero point motion of spin waves

  11. Singlet Ground State Magnetism: III Magnetic Excitons in Antiferromagnetic TbP

    DEFF Research Database (Denmark)

    Knorr, K.; Loidl, A.; Kjems, Jørgen

    1981-01-01

    The dispersion of the lowest magnetic excitations of the singlet ground state system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined.......The dispersion of the lowest magnetic excitations of the singlet ground state system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined....

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

    International Nuclear Information System (INIS)

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

    1989-01-01

    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

  13. Traces of Lorentz symmetry breaking in a hydrogen atom at ground state

    Science.gov (United States)

    Borges, L. H. C.; Barone, F. A.

    2016-02-01

    Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schrödinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector.

  14. Traces of Lorentz symmetry breaking in a hydrogen atom at ground state

    Energy Technology Data Exchange (ETDEWEB)

    Borges, L.H.C. [Universidade Federal do ABC, Centro de Ciencias Naturais e Humanas, Santo Andre, SP (Brazil); Barone, F.A. [IFQ-Universidade Federal de Itajuba, Itajuba, MG (Brazil)

    2016-02-15

    Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schroedinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector. (orig.)

  15. Traces of Lorentz symmetry breaking in a hydrogen atom at ground state

    International Nuclear Information System (INIS)

    Borges, L.H.C.; Barone, F.A.

    2016-01-01

    Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schroedinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector. (orig.)

  16. On the ground state of the two-dimensional non-ideal Bose gas

    International Nuclear Information System (INIS)

    Lozovik, Yu.E.; Yudson, V.I.

    1978-01-01

    The theory of the ground state of the two-dimensional non-ideal Bose gas is presented. The conditions for the validity of the ladder and the Bogolubov approximations are derived. These conditions ensure the existence of a Bose condensate in the ground state of two-dimensional systems. These conditions are different from the corresponding conditions for the three-dimensional case. The connection between the effective interaction and the two-dimensional scattering amplitude at some characteristic energy kappa 2 /2m (not equal to 0) is obtained (f(kappa = 0) = infinity in the two-dimensional case). (Auth.)

  17. Trapping cold ground state argon atoms for sympathetic cooling of molecules

    OpenAIRE

    Edmunds, P. D.; Barker, P. F.

    2014-01-01

    We trap cold, ground-state, argon atoms in a deep optical dipole trap produced by a build-up cavity. The atoms, which are a general source for the sympathetic cooling of molecules, are loaded in the trap by quenching them from a cloud of laser-cooled metastable argon atoms. Although the ground state atoms cannot be directly probed, we detect them by observing the collisional loss of co-trapped metastable argon atoms using a new type of parametric loss spectroscopy. Using this technique we als...

  18. Unambiguous assignment of the ground state of a nearly degenerate cluster

    International Nuclear Information System (INIS)

    Gutsev, G. L.; Khanna, S. N.; Jena, P.

    2000-01-01

    A synergistic approach that combines first-principles theory and electron photodetachment experiment is shown to be able to uniquely identify the ground state of a nearly degenerate cluster in the gas phase. Additionally, this approach can complement the Stern-Gerlach technique in determining the magnetic moment of small clusters unambiguously. The method, applied to a Fe 3 cluster, reveals its ground state to have a magnetic moment of 10μ B --in contrast with earlier predictions. (c) 2000 The American Physical Society

  19. Novel laterally pumped by prism laser configuration for compact solid-state lasers

    International Nuclear Information System (INIS)

    Dascalu, T; Salamu, G; Sandu, O; Voicu, F; Pavel, N

    2013-01-01

    We propose a new laser configuration in which the pump radiation is coupled into the laser crystal through a prism. The laser medium is square shaped and the prism is attached on one of its lateral sides, near one of the crystal extremities. The diode-laser fiber end is placed close to the prism hypotenuse, the pump radiation is coupled into the laser crystal through the opposite surface of the prism and propagates into the crystal through total internal reflections. This laser geometry is simple to align and permits the realization of compact diode-pumped laser systems, as well as power scaling. A diode-pumped Nd:YAG laser yielding pulses of 2.1 mJ energy under a pump with pulses of 9.9 mJ is demonstrated. The laser slope efficiency is 0.22. Furthermore, this geometry enables one to obtain passively Q-switched lasers with the saturable absorber crystal placed between the resonator high-reflectivity mirror and the laser crystal. A Nd:YAG laser, passively Q-switched by a Cr 4+ :YAG crystal with initial transmission T 0 = 0.90, delivering laser output with a pulsed energy of 93 μJ, a duration of 26 ns and a pump threshold of 1.9 mJ, is realized in order to prove the concept. (letter)

  20. A theoretical study on the geometry and spectroscopic properties of ground-state and local minima isomers of (CuS)n=2-6 clusters

    Science.gov (United States)

    Luque-Ceballos, Jonathan C.; Posada-Borbón, Alvaro; Herrera-Urbina, Ronaldo; Aceves, R.; Juárez-Sánchez, J. Octavio; Posada-Amarillas, Alvaro

    2018-03-01

    Spectroscopic properties of gas-phase copper sulfide clusters (CuS)n (n = 2-6) are calculated using Density Functional Theory (DFT) and time-dependent (TD) DFT approaches. The energy landscape of the potential energy surface is explored through a basin-hopping DFT methodology. Ground-state and low-lying isomer structures are obtained. The global search was performed at the B3PW91/SDD level of theory. Normal modes are calculated to validate the existence of optimal cluster structures. Energetic properties are obtained for the ground-state and isomer clusters and their relative energies are evaluated for probing isomerization. This is a few tenths of an eV, except for (CuS)2 cluster, which presents energy differences of ∼1 eV. Notable differences in the infrared spectra exist between the ground-state and first isomer structures, even for the (CuS)5 cluster, which has in both configurations a core copper pyramid. TDDFT provides the simulated absorption spectrum, presenting a theoretical description of optical absorption bands in terms of electronic excitations in the UV and visible regions. Results exhibit a significant dependence of the calculated UV/vis spectra on clusters size and shape regarding the ground state structures. Optical absorption is strong in the UV region, and weak or forbidden in the visible region of the spectrum.

  1. New Configuration of the Brazilian State: Liberty and Development in the Evolution of Government in Brazil

    Directory of Open Access Journals (Sweden)

    Maya Reyes-Ricon

    2010-10-01

    Full Text Available The recent events in the global economy have revitalized the debate about the size and functions of the State. The neoliberal discourse was put in check, reopening the discussions concerning Market Liberty and the importance of the State. Since the proclamation of the Republic, the Brazilian government has undergone numerous reforms, sometimes assuming a liberal, external market dependent orientation, while at other times assuming an authoritarian, developmental state-driven orientation. The aim of this article is to develop insights into the evolution of the governmental organization and reflect on the assumptions that lie behind the various reforms that have taken place since the beginning of the Republic. The theoretical framework is divided into three parts: Development and Liberty based on the perspectives of Friedrich Hayek and Amartya Sen; the role of the State and its impact on the economy and; the formats assumed by the Brazilian State throughout the history of the Republic. The latter part of the work returns to the theoretical framework, summarizing all that has been discussed in order to fulfil the aims of the study.

  2. A Rigorous Investigation on the Ground State of the Penson-Kolb Model

    Science.gov (United States)

    Yang, Kai-Hua; Tian, Guang-Shan; Han, Ru-Qi

    2003-05-01

    By using either numerical calculations or analytical methods, such as the bosonization technique, the ground state of the Penson-Kolb model has been previously studied by several groups. Some physicists argued that, as far as the existence of superconductivity in this model is concerned, it is canonically equivalent to the negative-U Hubbard model. However, others did not agree. In the present paper, we shall investigate this model by an independent and rigorous approach. We show that the ground state of the Penson-Kolb model is nondegenerate and has a nonvanishing overlap with the ground state of the negative-U Hubbard model. Furthermore, we also show that the ground states of both the models have the same good quantum numbers and may have superconducting long-range order at the same momentum q = 0. Our results support the equivalence between these models. The project partially supported by the Special Funds for Major State Basic Research Projects (G20000365) and National Natural Science Foundation of China under Grant No. 10174002

  3. A projection gradient method for computing ground state of spin-2 Bose–Einstein condensates

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Hanquan, E-mail: hanquan.wang@gmail.com [School of Statistics and Mathematics, Yunnan University of Finance and Economics, Kunming, Yunnan Province, 650221 (China); Yunnan Tongchang Scientific Computing and Data Mining Research Center, Kunming, Yunnan Province, 650221 (China)

    2014-10-01

    In this paper, a projection gradient method is presented for computing ground state of spin-2 Bose–Einstein condensates (BEC). We first propose the general projection gradient method for solving energy functional minimization problem under multiple constraints, in which the energy functional takes real functions as independent variables. We next extend the method to solve a similar problem, where the energy functional now takes complex functions as independent variables. We finally employ the method into finding the ground state of spin-2 BEC. The key of our method is: by constructing continuous gradient flows (CGFs), the ground state of spin-2 BEC can be computed as the steady state solution of such CGFs. We discretized the CGFs by a conservative finite difference method along with a proper way to deal with the nonlinear terms. We show that the numerical discretization is normalization and magnetization conservative and energy diminishing. Numerical results of the ground state and their energy of spin-2 BEC are reported to demonstrate the effectiveness of the numerical method.

  4. Reactive ground-state pathways are not ubiquitous in red/green cyanobacteriochromes.

    Science.gov (United States)

    Chang, Che-Wei; Gottlieb, Sean M; Kim, Peter W; Rockwell, Nathan C; Lagarias, J Clark; Larsen, Delmar S

    2013-09-26

    Recent characterization of the red/green cyanobacteriochrome (CBCR) NpR6012g4 revealed a high quantum yield for its forward photoreaction [J. Am. Chem. Soc. 2012, 134, 130-133] that was ascribed to the activity of hidden, productive ground-state intermediates. The dynamics of the pathways involving these ground-state intermediates was resolved with femtosecond dispersed pump-dump-probe spectroscopy, the first such study reported for any CBCR. To address the ubiquity of such second-chance initiation dynamics (SCID) in CBCRs, we examined the closely related red/green CBCR NpF2164g6 from Nostoc punctiforme. Both NpF2164g6 and NpR6012g4 use phycocyanobilin as the chromophore precursor and exhibit similar excited-state dynamics. However, NpF2164g6 exhibits a lower quantum yield of 32% for the generation of the isomerized Lumi-R primary photoproduct, compared to 40% for NpR6012g4. This difference arises from significantly different ground-state dynamics between the two proteins, with the SCID mechanism deactivated in NpF2164g6. We present an integrated inhomogeneous target model that self-consistently fits the pump-probe and pump-dump-probe signals for both forward and reverse photoreactions in both proteins. This work demonstrates that reactive ground-state intermediates are not ubiquitous phenomena in CBCRs.

  5. A projection gradient method for computing ground state of spin-2 Bose–Einstein condensates

    International Nuclear Information System (INIS)

    Wang, Hanquan

    2014-01-01

    In this paper, a projection gradient method is presented for computing ground state of spin-2 Bose–Einstein condensates (BEC). We first propose the general projection gradient method for solving energy functional minimization problem under multiple constraints, in which the energy functional takes real functions as independent variables. We next extend the method to solve a similar problem, where the energy functional now takes complex functions as independent variables. We finally employ the method into finding the ground state of spin-2 BEC. The key of our method is: by constructing continuous gradient flows (CGFs), the ground state of spin-2 BEC can be computed as the steady state solution of such CGFs. We discretized the CGFs by a conservative finite difference method along with a proper way to deal with the nonlinear terms. We show that the numerical discretization is normalization and magnetization conservative and energy diminishing. Numerical results of the ground state and their energy of spin-2 BEC are reported to demonstrate the effectiveness of the numerical method

  6. How spatial variation in areal extent and configuration of labile vegetation states affect the riparian bird community in Arctic tundra.

    Directory of Open Access Journals (Sweden)

    John-André Henden

    Full Text Available The Arctic tundra is currently experiencing an unprecedented combination of climate change, change in grazing pressure by large herbivores and growing human activity. Thickets of tall shrubs represent a conspicuous vegetation state in northern and temperate ecosystems, where it serves important ecological functions, including habitat for wildlife. Thickets are however labile, as tall shrubs respond rapidly to both abiotic and biotic environmental drivers. Our aim was to assess how large-scale spatial variation in willow thicket areal extent, configuration and habitat structure affected bird abundance, occupancy rates and species richness so as to provide an empirical basis for predicting the outcome of environmental change for riparian tundra bird communities. Based on a 4-year count data series, obtained through a large-scale study design in low arctic tundra in northern Norway, statistical hierarchical community models were deployed to assess relations between habitat configuration and bird species occupancy and community richness. We found that species abundance, occupancy and richness were greatly affected by willow areal extent and configuration, habitat features likely to be affected by intense ungulate browsing as well as climate warming. In sum, total species richness was maximized in large and tall willow patches of small to intermediate degree of fragmentation. These community effects were mainly driven by responses in the occupancy rates of species depending on tall willows for foraging and breeding, while species favouring other vegetation states were not affected. In light of the predicted climate driven willow shrub encroachment in riparian tundra habitats, our study predicts that many bird species would increase in abundance, and that the bird community as a whole could become enriched. Conversely, in tundra regions where overabundance of large herbivores leads to decreased areal extent, reduced height and increased fragmentation

  7. Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd2@C78]- and [Gd2@C80]-

    Science.gov (United States)

    Mansikkamäki, Akseli; Popov, Alexey A.; Deng, Qingming; Iwahara, Naoya; Chibotaru, Liviu F.

    2017-09-01

    The magnetic properties and electronic structure of the ground and excited states of two recently characterized endohedral metallo-fullerenes, [Gd2@C78]- (1) and [Gd2@C80]- (2), have been studied by theoretical methods. The systems can be considered as [Gd2]5+ dimers encapsulated in a fullerene cage with the fifteen unpaired electrons ferromagnetically coupled into an S = 15/2 high-spin configuration in the ground state. The microscopic mechanisms governing the Gd-Gd interactions leading to the ferromagnetic ground state are examined by a combination of density functional and ab initio calculations and the full energy spectrum of the ground and lowest excited states is constructed by means of ab initio model Hamiltonians. The ground state is characterized by strong electron delocalization bordering on a σ type one-electron covalent bond and minor zero-field splitting (ZFS) that is successfully described as a second order spin-orbit coupling effect. We have shown that the observed ferromagnetic interaction originates from Hund's rule coupling and not from the conventional double exchange mechanism. The calculated ZFS parameters of 1 and 2 in their optimized geometries are in qualitative agreement with experimental EPR results. The higher excited states display less electron delocalization, but at the same time they possess unquenched first-order angular momentum. This leads to strong spin-orbit coupling and highly anisotropic energy spectrum. The analysis of the excited states presented here constitutes the first detailed study of the effects of spin-dependent delocalization in the presence of first order orbital angular momentum and the obtained results can be applied to other mixed valence lanthanide systems.

  8. Energies of the ground state and first excited 0 sup + state in an exactly solvable pairing model

    CERN Document Server

    Dinh Dang, N

    2003-01-01

    Several approximations are tested by calculating the ground-state energy and the energy of the first excited 0 sup + state using an exactly solvable model with two symmetric levels interacting via a pairing force. They are the BCS approximation (BCS), Lipkin-Nogami (LN) method, random-phase approximation (RPA), quasiparticle RPA (QRPA), the renormalized RPA (RRPA), and renormalized QRPA (RQRPA). It is shown that, in the strong-coupling regime, the QRPA which neglects the scattering term of the model Hamiltonian offers the best fit to the exact solutions. A recipe is proposed using the RRPA and RQRPA in combination with the pairing gap given by the LN method. Applying this recipe, it is shown that the superfluid-normal phase transition is avoided, and a reasonably good description for both of the ground-state energy and the energy of the first excited 0 sup + state is achieved. (orig.)

  9. Exotic tetraquark states with the qq anti Q anti Q configuration

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Si-Qiang; Chen, Kan; Liu, Xiang [Lanzhou University, School of Physical Science and Technology, Lanzhou (China); Lanzhou University and Institute of Modern Physics, CAS, Research Center for Hadron and CSR Physics, Lanzhou (China); Liu, Yan-Rui [Shandong University, School of Physics and Key Laboratory of Particle Physics and Particle Irradiation (MOE), Jinan (China); Zhu, Shi-Lin [Peking University, School of Physics and State Key Laboratory of Nuclear Physics and Technology, Beijing (China); Collaborative Innovation Center of Quantum Matter, Beijing (China); Peking University, Center for High Energy Physics, Beijing (China)

    2017-10-15

    In this work, we study systematically the mass splittings of the qq anti Q anti Q (q = u, d, s and Q = c, b) tetraquark states with the color-magnetic interaction by considering color mixing effects and estimate roughly their masses. We find that the color mixing effect is relatively important for the J{sup P} = 0{sup +} states and possible stable tetraquarks exist in the nn anti Q anti Q (n = u, d) and ns anti Q anti Q systems either with J = 0 or with J = 1. Possible decay patterns of the tetraquarks are briefly discussed. (orig.)

  10. Linked tandem mirror configuration as a possible steady state high β plasma container

    International Nuclear Information System (INIS)

    Ikuta, Kazunari.

    1982-04-01

    A possibility of achieving steady state high β plasma confinement in toroidal geometry is considered in detail by closing off the ends of tandem mirrors entirely by flux bridges, where β is the ratio of plasma pressure to the magnetic pressure. The key problem of this approach seems to be the magnetic design of magneto-hydrodynamically stabilized, preferentially leaky bridges. (author)

  11. Rayleigh approximation to ground state of the Bose and Coulomb glasses

    Science.gov (United States)

    Ryan, S. D.; Mityushev, V.; Vinokur, V. M.; Berlyand, L.

    2015-01-01

    Glasses are rigid systems in which competing interactions prevent simultaneous minimization of local energies. This leads to frustration and highly degenerate ground states the nature and properties of which are still far from being thoroughly understood. We report an analytical approach based on the method of functional equations that allows us to construct the Rayleigh approximation to the ground state of a two-dimensional (2D) random Coulomb system with logarithmic interactions. We realize a model for 2D Coulomb glass as a cylindrical type II superconductor containing randomly located columnar defects (CD) which trap superconducting vortices induced by applied magnetic field. Our findings break ground for analytical studies of glassy systems, marking an important step towards understanding their properties. PMID:25592417

  12. Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study

    Energy Technology Data Exchange (ETDEWEB)

    Arulmozhiraja, Sundaram, E-mail: raja@cat.hokudai.ac.jp; Coote, Michelle L. [ARC Centre of Excellence for Electromaterials Science, Research School of Chemistry, The Australian National University, Canberra, 2601 ACT (Australia); Hasegawa, Jun-ya [Institute for Catalysis, Hokkaido University, Kita 21, Nishi 10, Kita-Ku, Sapporo 001-0021 (Japan)

    2015-11-28

    Electronic structures of azaindole were studied using symmetry-adapted cluster configuration interaction theory utilizing Dunning’s cc-pVTZ basis set augmented with appropriate Rydberg spd functions on carbon and nitrogen atoms. The results obtained in the present study show good agreement with the available experimental values. Importantly, and contrary to previous theoretical studies, the excitation energy calculated for the important n–π{sup ∗} state agrees well with the experimental value. A recent study by Pratt and co-workers concluded that significant mixing of π-π{sup ∗} and n-π{sup ∗} states leads to major change in the magnitude and direction of the dipole moment of the upper state vibrational level in the 0,0 + 280 cm{sup −1} band in the S{sub 1}←S{sub 0} transition when compared to that of the zero-point level of the S{sub 1} state. The present study, however, shows that all the four lowest lying excited states, {sup 1}L{sub b} π-π{sup ∗}, {sup 1}L{sub a} π-π{sup ∗}, n-π{sup ∗}, and π-σ{sup ∗}, cross each other in one way or another, and hence, significant state mixing between them is likely. The upper state vibrational level in the 0,0 + 280 cm{sup −1} band in the S{sub 1}←S{sub 0} transition benefits from this four-state mixing and this can explain the change in magnitude and direction of the dipole moment of the S{sub 1} excited vibrational level. This multistate mixing, and especially the involvement of π-σ{sup ∗} state in mixing, could also provide a route for hydrogen atom detachment reactions. The electronic spectra of benzimidazole, a closely related system, were also investigated in the present study.

  13. New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X˜ 1A1 and excited C˜ 1B2(21A') states of SO2

    Science.gov (United States)

    Kłos, Jacek; Alexander, Millard H.; Kumar, Praveen; Poirier, Bill; Jiang, Bin; Guo, Hua

    2016-05-01

    We report new and more accurate adiabatic potential energy surfaces (PESs) for the ground X˜ 1A1 and electronically excited C˜ 1B2(21A') states of the SO2 molecule. Ab initio points are calculated using the explicitly correlated internally contracted multi-reference configuration interaction (icMRCI-F12) method. A second less accurate PES for the ground X ˜ state is also calculated using an explicitly correlated single-reference coupled-cluster method with single, double, and non-iterative triple excitations [CCSD(T)-F12]. With these new three-dimensional PESs, we determine energies of the vibrational bound states and compare these values to existing literature data and experiment.

  14. Electron-impact excitation and ionization cross sections for ground state and excited helium atoms

    International Nuclear Information System (INIS)

    Ralchenko, Yu.; Janev, R.K.; Kato, T.; Fursa, D.V.; Bray, I.; Heer, F.J. de

    2008-01-01

    Comprehensive and critically assessed cross sections for the electron-impact excitation and ionization of ground state and excited helium atoms are presented. All states (atomic terms) with n≤4 are treated individually, while the states with n≥5 are considered degenerate. For the processes involving transitions to and from n≥5 levels, suitable cross section scaling relations are presented. For a large number of transitions, from both ground and excited states, convergent close coupling calculations were performed to achieve a high accuracy of the data. The evaluated/recommended cross section data are presented by analytic fit functions, which preserve the correct asymptotic behavior of the cross sections. The cross sections are also displayed in graphical form

  15. Determination of many-electron basis functions for a quantum Hall ground state using Schur polynomials

    Science.gov (United States)

    Mandal, Sudhansu S.; Mukherjee, Sutirtha; Ray, Koushik

    2018-03-01

    A method for determining the ground state of a planar interacting many-electron system in a magnetic field perpendicular to the plane is described. The ground state wave-function is expressed as a linear combination of a set of basis functions. Given only the flux and the number of electrons describing an incompressible state, we use the combinatorics of partitioning the flux among the electrons to derive the basis wave-functions as linear combinations of Schur polynomials. The procedure ensures that the basis wave-functions form representations of the angular momentum algebra. We exemplify the method by deriving the basis functions for the 5/2 quantum Hall state with a few particles. We find that one of the basis functions is precisely the Moore-Read Pfaffian wave function.

  16. Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories

    International Nuclear Information System (INIS)

    Nakatsuji, H.

    1979-01-01

    The SAC and SAC CI theories are formulated for actual calculations of singlet ground states and their excited states of arbitrary spin multiplicity. Approximations are considered for the variational methods since time-consuming terms are involved. The results of test calculations for singlet states have shown, with much smaller numbers of variables (sizes of the matrices involved), excellent agreement with the full CI and close-to-full CI results. This shows the utility of the SAC theory for ground states and especially of the SAC CI theory for excited states, since the slow convergence of the CI theory is much more critical for excited states than for ground states. (Auth.)

  17. Ground state properties of exotic nuclei in deformed medium mass region

    International Nuclear Information System (INIS)

    Manju; Chatterjee, R.; Singh, Jagjit; Shubhchintak

    2017-01-01

    The dipole moment, size of the nucleus and other ground state properties of deformed nuclei 37 Mg and 31 Ne are presented. Furthermore with this deformed wave function the electric dipole strength distribution for deformed nuclei 37 Mg and 31 Ne is calculated. This will allow us to investigate the two dimensional scaling phenomenon with two parameters: quadrupole deformation and separation energy

  18. Some fundamental properties of the ground state of atoms and molecules

    International Nuclear Information System (INIS)

    Lieb, E.H.

    1986-01-01

    This paper studies the ground states of atoms and molecules in quantum mechanics and reports on some mathematically rigourous results pertaining to the matter. The non-relativistic Hamiltonian for a molecule in the static nucleus approximation is presented along with notations

  19. Search for 12 C+ 12 C clustering in 24 Mg ground state

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 88; Issue 2. Search for 12C+12C clustering in 24Mg ground state. B N JOSHI ARUN K JAIN D C BISWAS B V JOHN Y K GUPTA L S DANU R P VIND G K PRAJAPATI S MUKHOPADHYAY A SAXENA. Regular Volume 88 Issue 2 February 2017 Article ID 29 ...

  20. Lower bounds for the ground states of He-isoelectronic series

    International Nuclear Information System (INIS)

    Fraga, Serafin

    1981-01-01

    A formulation, based on the concept of null local kinetic energy regions, has been developed for the determination of lower bounds for the ground state of a two-electron atom. Numerical results, obtained from Hartree-Fock functions, are presented for the elements He through Kr of the two-electron series

  1. Ground states and formal duality relations in the Gaussian core model

    NARCIS (Netherlands)

    Cohn, H.; Kumar, A.; Schürmann, A.

    2009-01-01

    We study dimensional trends in ground states for soft-matter systems. Specifically, using a high-dimensional version of Parrinello-Rahman dynamics, we investigate the behavior of the Gaussian core model in up to eight dimensions. The results include unexpected geometric structures, with surprising

  2. Experimental Insights into Ground-State Selection of Quantum XY Pyrochlores

    Science.gov (United States)

    Hallas, Alannah M.; Gaudet, Jonathan; Gaulin, Bruce D.

    2018-03-01

    Extensive experimental investigations of the magnetic structures and excitations in the XY pyrochlores have been carried out over the past decade. Three families of XY pyrochlores have emerged: Yb2B2O7, Er2B2O7, and, most recently, [Formula: see text]Co2F7. In each case, the magnetic cation (either Yb, Er, or Co) exhibits XY anisotropy within the local pyrochlore coordinates, a consequence of crystal field effects. Materials in these families display rich phase behavior and are candidates for exotic ground states, such as quantum spin ice, and exotic ground-state selection via order-by-disorder mechanisms. In this review, we present an experimental summary of the ground-state properties of the XY pyrochlores, including evidence that they are strongly influenced by phase competition. We empirically demonstrate the signatures for phase competition in a frustrated magnet: multiple heat capacity anomalies, suppressed TN or TC, sample- and pressure-dependent ground states, and unconventional spin dynamics.

  3. On the topological ground state of E-infinity spacetime and the super string connection

    International Nuclear Information System (INIS)

    El Naschie, M.S.

    2007-01-01

    There are at present a huge number of valid super string ground states, making the one corresponding to our own universe extremely hard to determine. Therefore it may come as quite a surprise that it is a rather simple undertaking to determine the exact topological ground state of E-infinity Cantorian spacetime theory. Similar to the ground state of the Higgs for E-infinity, the expectation value of the topological ground state is non-zero and negative. Its value is given exactly by -bar o -∼ n(1/φ) n =-(4+φ 3 ) where φ=(5-1)/2 and n represents an integer Menger-Uhryson dimension running from n=0 to n=-∼. Recalling that the average dimension of ε (∼) is given by ∼ =4+φ 3 , one could interpret this result as saying that our E-infinity spacetime may be viewed as an in itself closed manifold given by the remarkable equation: + =zeroThus in a manner of speaking, the universe could have spontaneously tunnelled into existence from virtual nothingness

  4. Search for 12 C+ 12 C clustering in 24 Mg ground state

    Indian Academy of Sciences (India)

    In the backdrop of many models, the heavy cluster structure of the ground state of 24 Mg has been probed experimentally for the first time using the heavy cluster knockout reaction 24 Mg( 12 C, 212 C) 12 C in thequasifree scattering kinematic domain. In the ( 12 C, 212 C) reaction, the direct 12 C-knockout cross-section was ...

  5. Ground state properties of the bond alternating spin-1/2 anisotropic Heisenberg chain

    Directory of Open Access Journals (Sweden)

    S. Paul

    2017-06-01

    Full Text Available Ground state properties, dispersion relations and scaling behaviour of spin gap of a bond alternating spin-1/2 anisotropic Heisenberg chain have been studied where the exchange interactions on alternate bonds are ferromagnetic (FM and antiferromagnetic (AFM in two separate cases. The resulting models separately represent nearest neighbour (NN AFM-AFM and AFM-FM bond alternating chains. Ground state energy has been estimated analytically by using both bond operator and Jordan-Wigner representations and numerically by using exact diagonalization. Dispersion relations, spin gap and several ground state orders have been obtained. Dimer order and string orders are found to coexist in the ground state. Spin gap is found to develop as soon as the non-uniformity in alternating bond strength is introduced in the AFM-AFM chain which further remains non-zero for the AFM-FM chain. This spin gap along with the string orders attribute to the Haldane phase. The Haldane phase is found to exist in most of the anisotropic region similar to the isotropic point.

  6. Relativistic analysis of nuclear ground state densities at 135 to 200 ...

    Indian Academy of Sciences (India)

    fitting of differential cross-section and analyzing power, and the appearance of wine-bottle- ... So, the effect of different nuclear density distributions is quite conspicuous in the relativistic ap- proach. Hence, we have analyzed five different nuclear ground state .... The NEG and FNEG densities have been used to see the effect.

  7. Magnetostriction-driven ground-state stabilization in 2H perovskites

    International Nuclear Information System (INIS)

    Porter, D. G.; Senn, M. S.; University of Oxford; Khalyavin, D. D.; Cortese, A.

    2016-01-01

    In this paper, the magnetic ground state of Sr_3ARuO_6, with A =(Li,Na), is studied using neutron diffraction, resonant x-ray scattering, and laboratory characterization measurements of high-quality crystals. Combining these results allows us to observe the onset of long-range magnetic order and distinguish the symmetrically allowed magnetic models, identifying in-plane antiferromagnetic moments and a small ferromagnetic component along the c axis. While the existence of magnetic domains masks the particular in-plane direction of the moments, it has been possible to elucidate the ground state using symmetry considerations. We find that due to the lack of local anisotropy, antisymmetric exchange interactions control the magnetic order, first through structural distortions that couple to in-plane antiferromagnetic moments and second through a high-order magnetoelastic coupling that lifts the degeneracy of the in-plane moments. Finally, the symmetry considerations used to rationalize the magnetic ground state are very general and will apply to many systems in this family, such as Ca_3ARuO_6, with A = (Li,Na), and Ca_3LiOsO_6 whose magnetic ground states are still not completely understood.

  8. Patterns of the ground states in the presence of random interactions : Nucleon systems

    NARCIS (Netherlands)

    Zhao, YM; Arima, A; Shimizu, N; Ogawa, K; Yoshinaga, N; Scholten, O

    We present our results on properties of ground states for nucleonic systems in the presence of random two-body interactions. In particular, we calculate probability distributions for parity, seniority, spectroscopic (i.e., in the laboratory frame) quadrupole moments, and discuss a clustering in the

  9. Quantum double-well chain: Ground-state phases and applications to hydrogen-bonded materials

    International Nuclear Information System (INIS)

    Wang, X.; Campbell, D.K.; Gubernatis, J.E.

    1994-01-01

    Extrapolating the results of hybrid quantum Monte Carlo simulations to the zero temperature and infinite-chain-length limits, we calculate the ground-state phase diagram of a system of quantum particles on a chain of harmonically coupled, symmetric, quartic double-well potentials. We show that the ground state of this quantum chain depends on two parameters, formed from the ratios of the three natural energy scales in the problem. As a function of these two parameters, the quantum ground state can exhibit either broken symmetry, in which the expectation values of the particle's coordinate are all nonzero (as would be the case for a classical chain), or restored symmetry, in which the expectation values of the particle's coordinate are all zero (as would be the case for a single quantum particle). In addition to the phase diagram as a function of these two parameters, we calculate the ground-state energy, an order parameter related to the average position of the particle, and the susceptibility associated with this order parameter. Further, we present an approximate analytic estimate of the phase diagram and discuss possible physical applications of our results, emphasizing the behavior of hydrogen halides under pressure

  10. Ground state structures and properties of Si3Hn (n= 1–6) clusters

    Indian Academy of Sciences (India)

    The ground state structures and properties of Si3H (1 ≤ ≤ 6) clusters have been calculated using Car–Parrinello molecular dynamics with simulated annealing and steepest descent optimization methods. We have studied cohesive energy per particle and first excited electronic level gap of the clusters as a function of ...

  11. Soluble and stable heptazethrenebis(dicarboximide) with a singlet open-shell ground state

    KAUST Repository

    Sun, Zhe; Huang, Kuo-Wei; Wu, Jishan

    2011-01-01

    A soluble and stable heptazethrene derivative was synthesized and characterized for the first time. This molecule exhibits a singlet biradical character in the ground state, which is the first case among zethrene homologue series. Exceptional stability of this heptazethrenebis(dicarboximide) raises the likelihood of its practical applications in materials science. © 2011 American Chemical Society.

  12. Long-range interactions of excited He atoms with ground-state noble-gas atoms

    KAUST Repository

    Zhang, J.-Y.; Qian, Ying; Schwingenschlö gl, Udo; Yan, Z.-C.

    2013-01-01

    The dispersion coefficients C6, C8, and C10 for long-range interactions of He(n1,3S) and He(n1,3P), 2≤n≤10, with the ground-state noble-gas atoms Ne, Ar, Kr, and Xe are calculated by summing over the reduced matrix elements of multipole transition

  13. A nonlinear programming approach to lower bounds for the ground-state energy of helium

    International Nuclear Information System (INIS)

    Porras, I.; Feldmann, D.M.; King, F.W.

    1999-01-01

    Lower-bound estimates for the ground-state energy of the helium atom are determined using nonlinear programming techniques. Optimized lower bounds are determined for single-particle, radially correlated, and general correlated wave functions. The local nature of the method employed makes it a very severe test of the accuracy of the wave function

  14. Soluble and stable heptazethrenebis(dicarboximide) with a singlet open-shell ground state

    KAUST Repository

    Sun, Zhe

    2011-08-10

    A soluble and stable heptazethrene derivative was synthesized and characterized for the first time. This molecule exhibits a singlet biradical character in the ground state, which is the first case among zethrene homologue series. Exceptional stability of this heptazethrenebis(dicarboximide) raises the likelihood of its practical applications in materials science. © 2011 American Chemical Society.

  15. Rabi Oscillations between Ground and Rydberg States with Dipole-Dipole Atomic Interactions

    International Nuclear Information System (INIS)

    Johnson, T. A.; Urban, E.; Henage, T.; Isenhower, L.; Yavuz, D. D.; Walker, T. G.; Saffman, M.

    2008-01-01

    We demonstrate Rabi oscillations of small numbers of 87 Rb atoms between ground and Rydberg states with n≤43. Coherent population oscillations are observed for single atoms, while the presence of two or more atoms decoheres the oscillations. We show that these observations are consistent with van der Waals interactions of Rydberg atoms

  16. Ground-state energy of an exciton-(LO) phonon system in a parabolic quantum well

    Science.gov (United States)

    Gerlach, B.; Wüsthoff, J.; Smondyrev, M. A.

    1999-12-01

    This paper presents a variational study of the ground-state energy of an exciton-(LO) phonon system, which is spatially confined to a quantum well. The exciton-phonon interaction is of Fröhlich type, the confinement potentials are assumed to be parabolic functions of the coordinates. Making use of functional integral techniques, the phonon part of the problem can be eliminated exactly, leading us to an effective two-particle system, which has the same spectral properties as the original one. Subsequently, Jensen's inequality is applied to obtain an upper bound on the ground-state energy. The main intention of this paper is to analyze the influence of the quantum-well-induced localization of the exciton on its ground-state energy (or its binding energy, respectively). To do so, we neglect any mismatch of the masses or the dielectric constants, but admit an arbitrary strength of the confinement potentials. Our approach allows for a smooth interpolation of the ultimate limits of vanishing and infinite confinement, corresponding to the cases of a free three-dimensional and a free two-dimensional exciton-phonon system. The interpolation formula for the ground-state energy bound corresponds to similar formulas for the free polaron or the free exciton-phonon system. These bounds in turn are known to compare favorably with all previous ones, which we are aware of.

  17. The magnetic structure on the ground state of the equilateral triangular spin tube

    International Nuclear Information System (INIS)

    Matsui, Kazuki; Goto, Takayuki; Manaka, Hirotaka; Miura, Yoko

    2016-01-01

    The ground state of the frustrated equilateral triangular spin tube CsCrF_4 is still hidden behind a veil though NMR spectrum broaden into 2 T at low temperature. In order to investigate the spin structure in an ordered state by "1"9F-NMR, we have determined the anisotropic hyperfine coupling tensors for each three fluorine sites in the paramagnetic state. The measurement field was raised up to 10 T to achieve highest resolution. The preliminary analysis using the obtained hyperfine tensors has shown that the archetypal 120°-type structure in ab-plane does not accord with the NMR spectra of ordered state.

  18. Global optimization of proteins using a dynamical lattice model: Ground states and energy landscapes

    OpenAIRE

    Dressel, F.; Kobe, S.

    2004-01-01

    A simple approach is proposed to investigate the protein structure. Using a low complexity model, a simple pairwise interaction and the concept of global optimization, we are able to calculate ground states of proteins, which are in agreement with experimental data. All possible model structures of small proteins are available below a certain energy threshold. The exact lowenergy landscapes for the trp cage protein (1L2Y) is presented showing the connectivity of all states and energy barriers.

  19. Relationship between atomically related core levels and ground state properties of solids: first-principles calculations

    Czech Academy of Sciences Publication Activity Database

    Vackář, Jiří; Šipr, Ondřej; Šimůnek, Antonín

    2008-01-01

    Roč. 77, č. 4 (2008), 045112/1-045112/6 ISSN 1098-0121 R&D Projects: GA AV ČR IAA100100514; GA AV ČR(CZ) IAA100100637 Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z10100521 Keywords : core levels * ab-initio calculations * electronic states * ground state properties Subject RIV: BE - Theoretical Physics Impact factor: 3.322, year: 2008

  20. Ground-state kinetics of bistable redox-active donor-acceptor mechanically interlocked molecules.

    Science.gov (United States)

    Fahrenbach, Albert C; Bruns, Carson J; Li, Hao; Trabolsi, Ali; Coskun, Ali; Stoddart, J Fraser

    2014-02-18

    The ability to design and confer control over the kinetics of theprocesses involved in the mechanisms of artificial molecular machines is at the heart of the challenge to create ones that can carry out useful work on their environment, just as Nature is wont to do. As one of the more promising forerunners of prototypical artificial molecular machines, chemists have developed bistable redox-active donor-acceptor mechanically interlocked molecules (MIMs) over the past couple of decades. These bistable MIMs generally come in the form of [2]rotaxanes, molecular compounds that constitute a ring mechanically interlocked around a dumbbell-shaped component, or [2]catenanes, which are composed of two mechanically interlocked rings. As a result of their interlocked nature, bistable MIMs possess the inherent propensity to express controllable intramolecular, large-amplitude, and reversible motions in response to redox stimuli. In this Account, we rationalize the kinetic behavior in the ground state for a large assortment of these types of bistable MIMs, including both rotaxanes and catenanes. These structures have proven useful in a variety of applications ranging from drug delivery to molecular electronic devices. These bistable donor-acceptor MIMs can switch between two different isomeric states. The favored isomer, known as the ground-state co-conformation (GSCC) is in equilibrium with the less favored metastable state co-conformation (MSCC). The forward (kf) and backward (kb) rate constants associated with this ground-state equilibrium are intimately connected to each other through the ground-state distribution constant, KGS. Knowing the rate constants that govern the kinetics and bring about the equilibration between the MSCC and GSCC, allows researchers to understand the operation of these bistable MIMs in a device setting and apply them toward the construction of artificial molecular machines. The three biggest influences on the ground-state rate constants arise from

  1. [(Re)configuration of the nursing field in the new state (1937-1945)].

    Science.gov (United States)

    Barreira, Ieda de Alencar; Baptista, Suely de Souza

    2002-01-01

    The subject of this study is the changes the nursing field went through during the period called Novo Estado. Analyze the nursing environment in the Federal Capital during the period mentioned; discuss the effects of the influence of the Catholic Church and nurses of the American government in the Brazilian nursing environment. Documents obtained from the Documentation Center in Anna Nery/UFRJ School of Nursing and from literature on the topic. The interpretation of the findings was based on the Theory of the Social World by Pierre Bourdieu. Results showed deep changes in terms of professional education, labor market and institutionalization of the nursing assistance in a period (after the World War II) in which the Catholic Church and the United States had increased their power and influence. This new context determined the reconfiguration of the identity of Brazilian nurses and of the nursing field.

  2. Ground state shape and crossing of near spherical and deformed bands in 182Hg

    International Nuclear Information System (INIS)

    Ma, W.C.; Ramayya, A.V.; Hamilton, J.H.; Robinson, S.J.; Barclay, M.E.; Zhao, K.; Cole, J.D.; Zganjar, E.F.; Spejewski, E.H.

    1983-01-01

    The energy levels of 182 Hg have been identified for the first time through comparison of in-beam studies of the reactions 156 154 Gd( 32 S,4n) 184 182 Hg. Levels up to 12 + in 182 Hg were established from γ-γ coincidence and singles measurement. The data establish that the ground state shape is near spherical, and that the ground band is crossed by a well deformed band at 4 + . In contrast to IBA model predictions that the deformed band will rise in energy in 182 Hg compared to 184 Hg, the energies of the deformed levels in 182 Hg continue to drop. 7 references

  3. Radon concentrations in ground and drinking water in the state of Chihuahua, Mexico

    International Nuclear Information System (INIS)

    Villalba, L.; Colmenero Sujo, L.; Montero Cabrera, M.E.; Cano Jimenez, A.; Renteria Villalobos, M.; Delgado Mendoza, C.J.; Jurado Tenorio, L.A.; Davila Rangel, I.; Herrera Peraza, E.F.

    2005-01-01

    This paper reports 222 Rn concentrations in ground and drinking water of nine cities of Chihuahua State, Mexico. Fifty percent of the 114 sampled wells exhibited 222 Rn concentrations exceeding 11 Bq/L, the maximum contaminant level (MCL) recommended by the USEPA. Furthermore, around 48% (123 samples) of the tap-water samples taken from 255 dwellings showed radon concentrations over the MCL. There is an apparent correlation between total dissolved solids and radon concentration in ground-water. The high levels of 222 Rn found may be entirely attributed to the nature of aquifer rocks

  4. Radon concentrations in ground and drinking water in the state of Chihuahua, Mexico

    Energy Technology Data Exchange (ETDEWEB)

    Villalba, L. [Centro de Investigacion en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, CP 31109 Chihuahua, Chih. (Mexico); Colmenero Sujo, L. [Centro de Investigacion en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, CP 31109 Chihuahua, Chih. (Mexico); Instituto Tecnologico de Chihuahua II, Ave. de las Industrias 11101, Chihuahua, Chih. (Mexico); Montero Cabrera, M.E. [Centro de Investigacion en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, CP 31109 Chihuahua, Chih. (Mexico)]. E-mail: elena.montero@cimav.edu.mx; Cano Jimenez, A. [Centro de Investigacion en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, CP 31109 Chihuahua, Chih. (Mexico); Renteria Villalobos, M. [Centro de Investigacion en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, CP 31109 Chihuahua, Chih. (Mexico); Delgado Mendoza, C.J. [Facultad de Ciencias Quimicas, Universidad Autonoma de Chihuahua, Ciudad Universitaria S/N, Chihuahua, Chih. (Mexico); Jurado Tenorio, L.A. [Facultad de Ciencias Quimicas, Universidad Autonoma de Chihuahua, Ciudad Universitaria S/N, Chihuahua, Chih. (Mexico); Davila Rangel, I. [Centro Regional de Estudios Nucleares, Universidad Autonoma de Zacatecas, Cipres 20, Zacatecas, Zac. (Mexico); Herrera Peraza, E.F. [Centro de Investigacion en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, CP 31109 Chihuahua, Chih. (Mexico)

    2005-07-01

    This paper reports {sup 222}Rn concentrations in ground and drinking water of nine cities of Chihuahua State, Mexico. Fifty percent of the 114 sampled wells exhibited {sup 222}Rn concentrations exceeding 11 Bq/L, the maximum contaminant level (MCL) recommended by the USEPA. Furthermore, around 48% (123 samples) of the tap-water samples taken from 255 dwellings showed radon concentrations over the MCL. There is an apparent correlation between total dissolved solids and radon concentration in ground-water. The high levels of {sup 222}Rn found may be entirely attributed to the nature of aquifer rocks.

  5. Radon concentrations in ground and drinking water in the state of Chihuahua, Mexico.

    Science.gov (United States)

    Villalba, L; Colmenero Sujo, L; Montero Cabrera, M E; Cano Jiménez, A; Rentería Villalobos, M; Delgado Mendoza, C J; Jurado Tenorio, L A; Dávila Rangel, I; Herrera Peraza, E F

    2005-01-01

    This paper reports (222)Rn concentrations in ground and drinking water of nine cities of Chihuahua State, Mexico. Fifty percent of the 114 sampled wells exhibited (222)Rn concentrations exceeding 11Bq/L, the maximum contaminant level (MCL) recommended by the USEPA. Furthermore, around 48% (123 samples) of the tap-water samples taken from 255 dwellings showed radon concentrations over the MCL. There is an apparent correlation between total dissolved solids and radon concentration in ground-water. The high levels of (222)Rn found may be entirely attributed to the nature of aquifer rocks.

  6. Symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster studies of electronically excited states of copper tetrachloride and copper tetrabromide dianions

    International Nuclear Information System (INIS)

    Ehara, Masahiro; Piecuch, Piotr; Lutz, Jesse J.; Gour, Jeffrey R.

    2012-01-01

    Graphical abstract: Electronically excited states of CuCl 4 2- and CuBr 4 2- are determined using the scalar relativistic symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster calculations. The results are compared with experimental spectra. Highlights: ► Electronic spectra of CuCl 4 2- and CuBr 4 2- are examined by SAC-CI and EOMCC methods. ► Relativistic SAC-CI and EOMCC results are compared with experimental spectra. ► An assignment of bands in the CuCl 4 2- and CuBr 4 2- absorption spectra is obtained. ► Relativistic effects affect excitation energies and ground-state geometries. ► The effect of relativity on the oscillator strengths is generally small. - Abstract: The valence excitation spectra of the copper tetrachloride and copper tetrabromide open-shell dianions, CuCl 4 2- and CuBr 4 2- , respectively, are investigated by a variety of symmetry-adapted-cluster configuration-interaction (SAC-CI) and equation-of-motion coupled-cluster (EOMCC) methods. The valence excited states of the CuCl 4 2- and CuBr 4 2- species that correspond to transitions from doubly occupied molecular orbitals (MOs) to a singly occupied MO (SOMO), for which experimental spectra are available, are examined with the ionized (IP) variants of the SAC-CI and EOMCC methods. The higher-energy excited states of CuCl 4 2- and CuBr 4 2- that correspond to transitions from SOMO to unoccupied MOs, which have not been characterized experimentally, are determined using the electron-attached (EA) SAC-CI and EOMCC approaches. An emphasis is placed on the scalar relativistic SAC-CI and EOMCC calculations based on the spin-free part of the second-order Douglass–Kroll–Hess Hamiltonian (DKH2) and on a comparison of the results of the IP and EA SAC-CI and EOMCC calculations with up to 2-hole-1-particle (2h-1p) and 2-particle-1-hole (2p-1h) excitations, referred to as the IP-SAC-CI SD-R and IP-EOMCCSD(2h-1p) methods in the IP case and EA-SAC-CI SD-R and EA

  7. Theory of Nonlinear Dispersive Waves and Selection of the Ground State

    International Nuclear Information System (INIS)

    Soffer, A.; Weinstein, M.I.

    2005-01-01

    A theory of time-dependent nonlinear dispersive equations of the Schroedinger or Gross-Pitaevskii and Hartree type is developed. The short, intermediate and large time behavior is found, by deriving nonlinear master equations (NLME), governing the evolution of the mode powers, and by a novel multitime scale analysis of these equations. The scattering theory is developed and coherent resonance phenomena and associated lifetimes are derived. Applications include Bose-Einstein condensate large time dynamics and nonlinear optical systems. The theory reveals a nonlinear transition phenomenon, 'selection of the ground state', and NLME predicts the decay of excited state, with half its energy transferred to the ground state and half to radiation modes. Our results predict the recent experimental observations of Mandelik et al. in nonlinear optical waveguides

  8. Magnetic ground and remanent states of synthetic metamagnets with perpendicular anisotropy

    International Nuclear Information System (INIS)

    Kiselev, N S; Roessler, U K; Bogdanov, A N; Hellwig, O

    2011-01-01

    In this work, we summarize our theoretical results within a phenomenological micromagnetic approach for magnetic ground state and nonequilibrium states as topological magnetic defects in multilayers with strong perpendicular anisotropy and antiferromagnetic (AF) interlayer exchange coupling (IEC), e.g. [Co/Pt(Pd)]/Ru(Ir, NiO). We give detailed analysis of our model together with the most representative results which elucidate common features of such systems. We discuss phase diagrams of the magnetic ground state, and compare solutions of our model with experimental data. A model to assess the stability of so-called tiger tail patterns is presented. It is found that these modulated topological defect cannot be stabilized by an interplay between magnetostatic and IEC energies only. It is argued that tiger tail patterns arise as nuclei of ferro-stripe structure in AF domain walls and that they are stabilized by domain wall pinning.

  9. The ground state energy of 3He droplet in the LOCV framework

    International Nuclear Information System (INIS)

    Modarres, M.; Motahari, S.; Rajabi, A.

    2012-01-01

    The (extended) lowest order constrained variational method was used to calculate the ground state energy of liquid helium 3 ( 3 He) droplets at zero temperature. Different types of density distribution profiles, such as the Gaussian, the Quasi-Gaussian and the Woods-Saxon were used. It was shown that at least, on average, near 20 3 He atoms are needed to get the bound state for 3 He liquid droplet. Depending on the choice of the density profiles and the atomic radius of 3 He, the above estimate can increase to 300. Our calculated ground state energy and the number of atoms in liquid 3 He droplet were compared with those of Variational Monte Carlo method, Diffusion Monte Carlo method and Density Functional Theory, for which a reasonable agreement was found.

  10. Non-Gaussian ground-state deformations near a black-hole singularity

    Science.gov (United States)

    Hofmann, Stefan; Schneider, Marc

    2017-03-01

    The singularity theorem by Hawking and Penrose qualifies Schwarzschild black holes as geodesic incomplete space-times. Albeit this is a mathematically rigorous statement, it requires an operational framework that allows us to probe the spacelike singularity via a measurement process. Any such framework necessarily has to be based on quantum theory. As a consequence, the notion of classical completeness needs to be adapted to situations where the only adequate description is in terms of quantum fields in dynamical space-times. It is shown that Schwarzschild black holes turn out to be complete when probed by self-interacting quantum fields in the ground state and in excited states. The measure for populating quantum fields on hypersurfaces in the vicinity of the black-hole singularity goes to zero towards the singularity. This statement is robust under non-Gaussian deformations of and excitations relative to the ground state. The physical relevance of different completeness concepts for black holes is discussed.

  11. 2D XXZ model ground state properties using an analytic Lanczos expansion

    International Nuclear Information System (INIS)

    Witte, N.S.; Hollenberg, L.C.L.; Weihong Zheng

    1997-01-01

    A formalism was developed for calculating arbitrary expectation values for any extensive lattice Hamiltonian system using a new analytic Lanczos expansion, or plaquette expansion, and a recently proved exact theorem for ground state energies. The ground state energy, staggered magnetisation and the excited state gap of the 2D anisotropic antiferromagnetic Heisenberg Model are then calculated using this expansion for a range of anisotropy parameters and compared to other moment based techniques, such as the t-expansion, and spin-wave theory and series expansion methods. It was found that far from the isotropic point all moment methods give essentially very similar results, but near the isotopic point the plaquette expansion is generally better than the others. 20 refs., 6 tabs

  12. Influence of mass-asymmetry and ground state spin on fission fragment angular distributions

    International Nuclear Information System (INIS)

    Thomas, R.G.; Biswas, D.C.; Saxena, A.; Pant, L.M.; Nayak, B.K.; Vind, R.P.; Sahu, P.K.; Sinha, Shrabani; Choudhury, R.K.

    2001-01-01

    The strong influence of the target or/and projectile ground state spin on the anomalously large anisotropies of fission fragments produced in the heavy-ion induced fission of actinide targets were reported earlier. Interestingly, all those systems studied were having a mass asymmetry greater than the Businaro-Gallone critical asymmetry and hence the presence of pre-equilibrium fission was unambiguously ruled out. The observed anisotropies were successfully explained using the ECD-K-States model. It is of interest to know the influence of the target/projectile ground state spin on systems having an entrance channel mass asymmetry less than the critical value where pre-equilibrium fission cannot be ignored. With this motivation we performed measurements of fission fragment angular distributions of the 16 O+ 235 U (spin=7/2) system

  13. Ground-state properties of K-isotopes from laser and $\\beta$-NMR spectroscopy

    CERN Multimedia

    Lievens, P; Rajabali, M M; Krieger, A R

    By combining high-resolution laser spectroscopy with $\\beta$-NMR spectroscopy on polarized K-beams we aim to establish the ground-state spins and magnetic moments of the neutron-rich $^{48,49,50,51}$K isotopes from N=29 to N=32. Spins and magnetic moments of the odd-K isotopes up to N=28 reveal an inversion of the ground-state, from the normal $\\,{I}$=3/2 ($\\pi{d}_{3/2}^{-1}$) in $^{41-45}$K$\\to\\,{I}$=1/2 ($\\pi{s}_{1/2}^{-1}$) in $^{47}$K. This inversion of the proton single particle levels is related to the strong proton $d_{3/2}$ - neutron $f_{7/2}$ interaction which lowers the energy of the $\\pi{d}_{3/2}$ single particle state when filling the $\

  14. Study of polonium isotopes ground state properties by simultaneous atomic- and nuclear-spectroscopy

    CERN Multimedia

    Koester, U H; Kalaninova, Z; Imai, N

    2007-01-01

    We propose to systematically study the ground state properties of neutron deficient $^{192-200}$Po isotopes by means of in-source laser spectroscopy using the ISOLDE laser ion source coupled with nuclear spectroscopy at the detection setup as successfully done before by this collaboration with neutron deficient lead isotopes. The study of the change in mean square charge radii along the polonium isotope chain will give an insight into shape coexistence above the mid-shell N = 104 and above the closed shell Z = 82. The hyperfine structure of the odd isotopes will also allow determination of the nuclear spin and the magnetic moment of the ground state and of any identifiable isomer state. For this study, a standard UC$_{x}$ target with the ISOLDE RILIS is required for 38 shifts.

  15. Classification of matrix-product ground states corresponding to one-dimensional chains of two-state sites of nearest neighbor interactions

    International Nuclear Information System (INIS)

    Fatollahi, Amir H.; Khorrami, Mohammad; Shariati, Ahmad; Aghamohammadi, Amir

    2011-01-01

    A complete classification is given for one-dimensional chains with nearest-neighbor interactions having two states in each site, for which a matrix product ground state exists. The Hamiltonians and their corresponding matrix product ground states are explicitly obtained.

  16. Normal ground state of dense relativistic matter in a magnetic field

    International Nuclear Information System (INIS)

    Gorbar, E. V.; Miransky, V. A.; Shovkovy, I. A.

    2011-01-01

    The properties of the ground state of relativistic matter in a magnetic field are examined within the framework of a Nambu-Jona-Lasinio model. The main emphasis of this study is the normal ground state, which is realized at sufficiently high temperatures and/or sufficiently large chemical potentials. In contrast to the vacuum state, which is characterized by the magnetic catalysis of chiral symmetry breaking, the normal state is accompanied by the dynamical generation of the chiral shift parameter Δ. In the chiral limit, the value of Δ determines a relative shift of the longitudinal momenta (along the direction of the magnetic field) in the dispersion relations of opposite chirality fermions. We argue that the chirality remains a good approximate quantum number even for massive fermions in the vicinity of the Fermi surface and, therefore, the chiral shift is expected to play an important role in many types of cold dense relativistic matter, relevant for applications in compact stars. The qualitative implications of the revealed structure of the normal ground state on the physics of protoneutron stars are discussed. A noticeable feature of the Δ parameter is that it is insensitive to temperature when T 0 , where μ 0 is the chemical potential, and increases with temperature for T>μ 0 . The latter implies that the chiral shift parameter is also generated in the regime relevant for heavy ion collisions.

  17. Experimental and theoretical dipole moments of purines in their ground and lowest excited singlet states

    Science.gov (United States)

    Aaron, Jean-Jacques; Diabou Gaye, Mame; Párkányi, Cyril; Cho, Nam Sook; Von Szentpály, László

    1987-01-01

    The ground-state dipole moments of seven biologically important purines (purine, 6-chloropurine, 6-mercaptopurine, hypoxanthine, theobromine, theophylline and caffeine) were determined at 25°C in acetic acid (all the above compounds with the exception of purine) and in ethyl acetate (purine, theophylline and caffeine). Because of its low solubility, it was not possible to measure the dipole moment of uric acid. The first excited singlet-state dipole moments were obtained on the basis of the Bakhshiev and Chamma—Viallet equations using the variation of the Stokes shift with the solvent dielectric constant-refractive index term. The theoretical dipole moments for all the purines listed above and including uric acid were calculated by combining the use of the PPP (π-LCI-SCF-MO) method for the π-contribution to the overall dipole moment with the σ-contribution obtained as a vector sum of the σbond moments and group moments. The experimental and theoretical values were compared with the data available in the literature for some of the purines under study. For several purines, the calculations were carried out for different tautomeric forms. Excited singlet-state dipole moments are smaller than the ground-state values by 0.8 to 2.2 Debye units for all purines under study with the exception of 6-chloropurine. The effects of the structure upon the ground- and excited-state dipole moments of the purines are discussed.

  18. Ground state properties of a spin chain within Heisenberg model with a single lacking spin site

    International Nuclear Information System (INIS)

    Mebrouki, M.

    2011-01-01

    The ground state and first excited state energies of an antiferromagnetic spin-1/2 chain with and without a single lacking spin site are computed using exact diagonalization method, within the Heisenberg model. In order to keep both parts of a spin chain with a lacking site connected, next nearest neighbors interactions are then introduced. Also, the Density Matrix Renormalization Group (DMRG) method is used, to investigate ground state energies of large system sizes; which permits us to inquire about the effect of large system sizes on energies. Other quantum quantities such as fidelity and correlation functions are also studied and compared in both cases. - Research highlights: → In this paper we compute ground state and first excited state energies of a spin chain with and without a lacking spin site. The next nearest neighbors are introduced with the antiferromagnetic Heisenberg spin-half. → Exact diagonalization is used for small systems, where DMRG method is used to compute energies for large systems. Other quantities like quantum fidelity and correlation are also computed. → Results are presented in figures with comments. → E 0 /N is computed in a function of N for several values of J 2 and for both systems. First excited energies are also investigated.

  19. Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As2 molecule

    International Nuclear Information System (INIS)

    Wang Jie-Min; Liu Qiang

    2013-01-01

    The potential energy curves (PECs) of four electronic states (X 1 Σ g + , e 3 Δ u , a 3 Σ u − , and d 3 Π g ) of an As 2 molecule are investigated employing the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent aug-cc-pV5Z basis set. The effect on PECs by the relativistic correction is taken into account. The way to consider the relativistic correction is to employ the second-order Douglas-Kroll Hamiltonian approximation. The correction is made at the level of a cc-pV5Z basis set. The PECs of the electronic states involved are extrapolated to the complete basis set limit. With the PECs, the spectroscopic parameters (T e , R e , ω e , ω e x e , ω e y e , α e , β e , γ e , and B e ) of these electronic states are determined and compared in detail with those reported in the literature. Excellent agreement is found between the present results and the experimental data. The first 40 vibrational states are studied for each electronic state when the rotational quantum number J equals zero. In addition, the vibrational levels, inertial rotation and centrifugal distortion constants of d 3 Π g electronic state are reported which are in excellent agreement with the available measurements. Comparison with the experimental data shows that the present results are both reliable and accurate. (atomic and molecular physics)

  20. Structural instability and ground state of the U{sub 2}Mo compound

    Energy Technology Data Exchange (ETDEWEB)

    Losada, E.L., E-mail: losada@cab.cnea.gov.ar [SIM" 3, Centro Atómico Bariloche, Comisión Nacional de Energía Atómica (Argentina); Garcés, J.E. [Gerencia de Investigación y Aplicaciones Nucleares, Comisión Nacional de Energía Atómica (Argentina)

    2015-11-15

    This work reports on the structural instability at T = 0 °K of the U{sub 2}Mo compound in the C11{sub b} structure under the distortion related to the C{sub 66} elastic constant. The electronic properties of U{sub 2}Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11{sub b} structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D{sub 6} distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U{sub 2}Mo due to the D{sub 6} distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U{sub 2}Mo compound is not the assumed C11{sub b} structure. It is suggested for the ground state a structure with hexagonal symmetry (P6 #168), ∼0.1 mRy below the energy of the recently proposed Pmmn structure. - Highlights: • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested ground state for the U{sub 2}Mo compound.

  1. Structural instability and ground state of the U_2Mo compound

    International Nuclear Information System (INIS)

    Losada, E.L.; Garcés, J.E.

    2015-01-01

    This work reports on the structural instability at T = 0 °K of the U_2Mo compound in the C11_b structure under the distortion related to the C_6_6 elastic constant. The electronic properties of U_2Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11_b structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D_6 distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U_2Mo due to the D_6 distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U_2Mo compound is not the assumed C11_b structure. It is suggested for the ground state a structure with hexagonal symmetry (P6 #168), ∼0.1 mRy below the energy of the recently proposed Pmmn structure. - Highlights: • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested ground state for the U_2Mo compound.

  2. Ground state structure of U2Mo: static and lattice dynamics study

    International Nuclear Information System (INIS)

    Mukherjee, D.; Sahoo, B.D.; Joshi, K.D.; Kaushik, T.C.

    2016-01-01

    According to experimental reports, the ground state stable structure of U 2 Mo is tetragonal. However, various theoretical studies performed in past do not get tetragonal phase as the stable structure at ambient conditions. Therefore, the ground state structure of U 2 Mo is still unresolved. In an attempt to understand the ground state properties of this system, we have carried out first principle electronic band structure calculations. The structural stability analysis carried out using evolutionary structure search algorithm in conjunction with ab-inito method shows that a hexagonal structure (space group P6/mmm) is the lowest enthalpy structure at ambient condition and remains stable upto 200 GPa. The elastic and lattice dynamical stability further supports the stability of this phase at ambient condition. Further, using the 0 K calculations in conjunction with finite temperature corrections, we have derived the isotherm and shock adiabat (Hugoniot) of this material. Various equilibrium properties such as ambient pressure volume, bulk modulus, pressure derivative of bulk modulus etc. are derived from equation of state. (author)

  3. Guidelines for earthquake ground motion definition for the eastern United States

    International Nuclear Information System (INIS)

    Gwaltney, R.C.; Aramayo, G.A.; Williams, R.T.

    1985-01-01

    Guidelines for the determination of earthquake ground-motion definition for the eastern United States are established in this paper. Both far-field and near-field guidelines are given. The guidelines were based on an extensive review of the current procedures for specifying ground motion in the United States. Both empirical and theoretical procedures were used in establishing the guidelines because of the low seismicity in the eastern United States. Only a few large to great (M > 7.5) sized earthquakes have occurred in this region, no evidence of tectonic surface ruptures related to historic or Holocene earthquakes have been found, and no currently active plate boundaries of any kind are known in this region. Very little instrumented data has been gathered in the East. Theoretical procedures are proposed so that in regions of almost no data a reasonable level of seismic ground motion activity can be assumed. The guidelines are to be used to develop the Safe Shutdown Earthquake, SSE. A new procedure for establishing the Operating Basis Earthquake, OBE, is proposed, in particular for the eastern United States. The OBE would be developed using a probabilistic assessment of the geological conditions and the recurrence of seismic events at a site. These guidelines should be useful in development of seismic design requirements for future reactors. 17 refs., 2 figs., 1 tab

  4. Effect of the ground state correlations in the density distribution and zero point fluctuations

    International Nuclear Information System (INIS)

    Barranco, F.; Broglia, R.A.

    1985-01-01

    The existence of collective vibrations in the spectrum implies that the description of the ground state in an independent particle model must be corrected. This is because of the zero point fluctuations induced by the collective vibrations, so that ground state correlations have to be included. These are taken into account via the diagrammatic expansion of the Nuclear Field Theory, giving place to a renormalization in the different properties of the ground state. As far as the density distribution is concerned, in a NFT consistent calculation, the largest contributions arise from diagrams that cannot be expressed in terms of backward going amplitudes of the phonon RPA wave function. For a given multipolarity the main correction comes from the low lying state. The giant resonance is of smaller relevance since it lies at larger energies in the response function. The octupole modes give the dominant contribution, and the effect in average becomes smaller as the multipolarity increases. These results agree quite well with those obtained taking into account the zero point fluctuations of the nuclear surface in the collective model with the Esbensen and Bertsch prescription, which the authors use to explain the anomalous behaviour of the mean square radii of the Calcium isotopes

  5. Determination of ground and excited state dipole moments of dipolar laser dyes by solvatochromic shift method.

    Science.gov (United States)

    Patil, S K; Wari, M N; Panicker, C Yohannan; Inamdar, S R

    2014-04-05

    The absorption and fluorescence spectra of three medium sized dipolar laser dyes: coumarin 478 (C478), coumarin 519 (C519) and coumarin 523 (C523) have been recorded and studied comprehensively in various solvents at room temperature. The absorption and fluorescence spectra of C478, C519 and C523 show a bathochromic and hypsochromic shifts with increasing solvent polarity indicate that the transitions involved are π→π(∗) and n→π(∗). Onsager radii determined from ab initio calculations were used in the determination of dipole moments. The ground and excited state dipole moments were evaluated by using solvatochromic correlations. It is observed that the dipole moment values of excited states (μe) are higher than corresponding ground state values (μg) for the solvents studied. The ground and excited state dipole moments of these probes computed from ab initio calculations and those determined experimentally are compared and the results are discussed. Copyright © 2013 Elsevier B.V. All rights reserved.

  6. Random interactions, isospin, and the ground states of odd-A and odd-odd nuclei

    International Nuclear Information System (INIS)

    Horoi, Mihai; Volya, Alexander; Zelevinsky, Vladimir

    2002-01-01

    It was recently shown that the ground state quantum numbers of even-even nuclei have a high probability to be reproduced by an ensemble of random but rotationally invariant two-body interactions. In the present work we extend these investigations to odd-A and odd-odd nuclei, considering in particular the isospin effects. Studying the realistic shell model as well as the single-j model, we show that random interactions have a tendency to assign the lowest possible total angular momentum and isospin to the ground state. In the sd shell model this reproduces correctly the isospin but not the spin quantum numbers of actual odd-odd nuclei. An odd-even staggering effect in probability of various ground state quantum numbers is present for even-even and odd-odd nuclei, while it is smeared out for odd-A nuclei. The observed regularities suggest the underlying mechanism of bosonlike pairing of fermionic pairs in T=0 and T=1 states generated by the off-diagonal matrix elements of random interactions. The relation to the models of random spin interactions is briefly discussed

  7. Guidelines for earthquake ground motion definition for the Eastern United States

    International Nuclear Information System (INIS)

    Gwaltney, R.C.; Aramayo, G.A.; Williams, R.T.

    1985-01-01

    Guidelines for the determination of earthquake ground-motion definition for the eastern United States are established in this paper. Both far-field and near-field guidelines are given. The guidelines were based on an extensive review of the current procedures for specifying ground motion in the United States. Both empirical and theoretical procedures were used in establishing the guidelines because of the low seismicity in the eastern United States. Only a few large to great (M > 7.5) sized earthquakes have occurred in this region, no evidence of tectonic surface ruptures related to historic or Holocene earthquakes have been found, and no currently active plate boundaries of any kind are known in this region. Very little instrumented data has been gathered in the East. Theoretical procedures are proposed so that in regions of almost no data a reasonable level of seismic ground motion activity can be assumed. The guidelines are to be used to develop the Safe Shutdown Earthquake, SSE. A new procedure for establishing the Operating Basis Earthquake, OBE, is proposed, in particular for the eastern United States. The OBE would be developed using a probabilistic assessment of the geological conditions and the recurrence of seismic events at a site. These guidelines should be useful in development of seismic design requirements for future reactors

  8. Induced quadrupolar singlet ground state of praseodymium in a modulated pyrochlore

    Science.gov (United States)

    van Duijn, J.; Kim, K. H.; Hur, N.; Ruiz-Bustos, R.; Adroja, D. T.; Bridges, F.; Daoud-Aladine, A.; Fernandez-Alonso, F.; Wen, J. J.; Kearney, V.; Huang, Q. Z.; Cheong, S.-W.; Perring, T. G.; Broholm, C.

    2017-09-01

    The complex structure and magnetism of Pr2 -xBixRu2O7 was investigated by neutron scattering and extended x-ray absorption fine structure. Pr has an approximate doublet ground state and the first excited state is a singlet. While the B -site (Ru) is well ordered throughout, this is not the case for the A -site (Pr/Bi). A broadened distribution for the Pr-O2 bond length at low temperature indicates the Pr environment varies from site to site even for x =0 . The environment about the Bi site is highly disordered ostensibly due to the 6 s lone pairs on Bi3 +. Correspondingly, we find that the non-Kramers doublet ground-state degeneracy, otherwise anticipated for Pr in the pyrochlore structure, is lifted so as to produce a quadrupolar singlet ground state with a spatially varying energy gap. For x =0 , below TN, the Ru sublattice orders antiferromagnetically, with propagation vector k =(0 ,0 ,0 ) as for Y2Ru2O7 . No ordering associated with the Pr sublattice is observed down to 100 mK. The low-energy magnetic response of Pr2 -xBixRu2O7 features a broad spectrum of magnetic excitations associated with inhomogeneous splitting of the Pr quasidoublet ground state. For x =0 (x =0.97 ), the spectrum is temperature dependent (independent). It appears disorder associated with Bi alloying enhances the inhomogeneous Pr crystal-field level splitting so that intersite interactions become irrelevant for x =0.97 . The structural complexity for the A -site may be reflected in the hysteretic uniform magnetization of B -site ruthenium in the Néel phase.

  9. Influence of ground state correlations on the properties of the first 2+ and 3- states in some Sm isotopes

    International Nuclear Information System (INIS)

    Navrotskaya-Rybarska, V.; Stoyanova, O.; Stoyanov, Ch.

    1980-01-01

    The influence of ground state correlations and of their coupling with the phonon amplitudes on the properties of the first collective states is investigated in some Sm isotopes. Equations for the eXcited state energies are derived using the variational principle. Formulae for the gap and quasiparticle energies are given. The numerical calculations are performed for sup(144-150)Sm. The energies of the 2 + - and 3 - - states and the B(E2) and B(E3) electric transition probability values are presented. The effects studied are shown to be small for sup(144-146)Sm but the collectivity of the 2sub(1)sup(+) and 3sub(1)sup(-) states decreases strongly for 150 Sm [ru

  10. Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory.

    Science.gov (United States)

    Kvaal, Simen; Helgaker, Trygve

    2015-11-14

    The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

  11. Selective excitation of a vibrational level within the electronic ground state of a polyatomic molecule with ultra pulses

    CSIR Research Space (South Africa)

    de Clercq, L

    2010-09-01

    Full Text Available Coherent control of the upper vibrational level populations in the electronic ground state of a polyatomic molecule was simulated. Results indicate that selective excitation of a specific upper state level is possible...

  12. Ground state energy of an hydrogen atom confined in carbon nano-structures: a diffusion quantum Monte Carlo study

    International Nuclear Information System (INIS)

    Molayem, M.; Tayebi-Rad, Gh.; Esmaeli, L.; Namiranian, A.; Fouladvand, M. E.; Neek-Amal, M.

    2006-01-01

    Using the diffusion quantum monte Carlo method, the ground state energy of an Hydrogen atom confined in a carbon nano tube and a C60 molecule is calculated. For Hydrogen atom confined in small diameter tubes, the ground state energy shows significant deviation from a free Hydrogen atom, while with increasing the diameter this deviation tends to zero.

  13. Indolo[2,3-b]carbazoles with tunable ground states: How Clar's aromatic sextet determines the singlet biradical character

    KAUST Repository

    Luo, Ding; Lee, Sangsu; Zheng, Bin; Sun, Zhe; Zeng, Wangdong; Huang, Kuo-Wei; Furukawa, Ko; Kim, Dongho; Webster, Richard D.; Wu, Jishan

    2014-01-01

    and showed different ground states. Based on variable-temperature NMR/ESR measurements and density functional theory calculations, it was found that the indolo[2,3-b]carbazole derivative 1 is a persistent singlet biradical in the ground state with a moderate

  14. Spin-polarized ground state and exact quantization at ν=5/2

    Science.gov (United States)

    Pan, Wei

    2002-03-01

    The nature of the even-denominator fractional quantum Hall effect at ν=5/2 remains elusive, in particular, its ground state spin-polarization. An earlier, so-called "hollow core" model arrived at a spin-unpolarized wave function. The more recent calculations based on a model of BCS-like pairing of composite fermions, however, suggest that its ground state is spin-polarized. In this talk, I will first review the earlier experiments and then present our recent experimental results showing evidence for a spin-polarized state at ν=5/2. Our ultra-low temperature experiments on a high quality sample established the fully developed FQHE state at ν=5/2 as well as at ν=7/3 and 8/3, manifested by a vanishing R_xx and exact quantization of the Hall plateau. The tilted field experiments showed that the added in-plane magnetic fields not only destroyed the FQHE at ν=5/2, as seen before, but also induced an electrical anisotropy, which is now interpreted as a phase transition from a paired, spin-polarized ν=5/2 state to a stripe phase, not unlike the ones at ν=9/2, 11/2, etc in the N > 1 higher Landau levels. Furthermore, in the experiments on the heterojunction insulated-gate field-effect transistors (HIGFET) at dilution refrigerator temperatures, a strong R_xx minimum and a concomitant developing Hall plateau were observed at ν=5/2 in a magnetic field as high as 12.6 Tesla. This and the subsequent density dependent studies of its energy gap largely rule out a spin-singlet state and point quite convincingly towards a spin-polarized ground state at ν=5/2.

  15. The influence of nonlocal hybridization on ground-state properties of the Falicov-Kimball model

    International Nuclear Information System (INIS)

    Farkasovsky, Pavol

    2005-01-01

    The density matrix renormalization group is used to examine effects of nonlocal hybridization on ground-state properties of the Falicov-Kimball model (FKM) in one dimension. Special attention is devoted to the problem of hybridization-induced insulator-metal transition. It is shown that the picture of insulator-metal transitions found for the FKM with nonlocal hybridization strongly differs from one found for the FKM without hybridization (as well as with local hybridization). The effect of nonlocal hybridization is so strong that it can induce the insulator-metal transition, even in the half-filled band case where the ground states of the FKM without hybridization are insulating for all finite Coulomb interactions. Outside the half-filled band case the metal-insulator transition driven by pressure is found for finite values of nonlocal hybridization

  16. The Ground State Energy of a Dilute Bose Gas in Dimension $n\\geq 3$

    DEFF Research Database (Denmark)

    Aaen, Anders Gottfred

    We consider a Bose gas in spatial dimension n≥3 with a repulsive, radially symmetric two-body potential V. In the limit of low density ρ, the ground state energy per particle in the thermodynamic limit is shown to be (n−2)|Sn−1|an−2ρ, where |Sn−1| denotes the surface measure of the unit sphere...... in Rn, and a is the scattering length of V. Furthermore, for smooth and compactly supported two-body potentials, we derive an upper bound to the ground state energy with a correction term (1+γ)8π4a6ρ2|ln(a4ρ)| in 4 dimensions, where 0... dimensions. Finally, we use a grand canonical construction to give a simplified proof of the second order upper bound to the Lee-Huang-Yang formula, a result first obtained by Yau and Yin. We also test this method in 4 dimensions, but with a negative outcome....

  17. Ground state properties of new element Z=113 and its alpha decay chain

    International Nuclear Information System (INIS)

    Tai Fei; Chen Dinghan; Xu Chang; Ren Zhongzhou

    2005-01-01

    The authors investigate the ground state properties of the new element 278 113 and of the α-decay chain with different models, where the new element Z=113 has been produced at RIKEN in Japan by cold-fusion reaction. The experimental decay energies are reproduced by the deformed relativistic mean-field model, by the Skyrme-Hartree-Fock (SHF) model, and by the macroscopic-microscopic model. Theoretical half-lives also reasonably agree with the data. Calculations further show that prolate deformation is important for the ground states of the nuclei in the α-decay chain of 278 113. The common points and differences among different models are compared and discussed. (author)

  18. The resonating group method three cluster approach to the ground state 9 Li nucleus structure

    International Nuclear Information System (INIS)

    Filippov, G.F.; Pozdnyakov, Yu.A.; Terenetsky, K.O.; Verbitsky, V.P.

    1994-01-01

    The three-cluster approach for light atomic nuclei is formulated in frame of the algebraic version of resonating group method. Overlap integral and Hamiltonian matrix elements on generating functions are obtained for 9 Li nucleus. All permissible by Pauli principle 9 Li different cluster nucleon permutations were taken into account in the calculations. The results obtained can be easily generalised on any three-cluster system up to 12 C. Matrix elements obtained in the work were used in the variational calculations of the ground state energetic and geometric 9 Li characteristics. It is shown that 9 Li ground state is not adequate to the shell model limit and has pronounced three-cluster structure. (author). 16 refs., 4 tab., 2 figs

  19. Towards the measurement of the ground-state hyperfine splitting of antihydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Juhasz, Bertalan, E-mail: bertalan.juhasz@oeaw.ac.at [Austrian Academy of Sciences, Stefan Meyer Institute for Subatomic Physics (Austria)

    2012-12-15

    The ASACUSA collaboration at the Antiproton Decelerator of CERN is planning to measure the ground-state hyperfine splitting of antihydrogen using an atomic beam line, which will consist of a superconducting cusp trap as a source of partially polarized antihydrogen atoms, a radiofrequency spin-flip cavity, a superconducting sextupole magnet as spin analyser, and an antihydrogen detector. This will be a measurement of the antiproton magnetic moment, and also a test of the CPT invariance. Monte Carlo simulations predict that the antihydrogen ground-state hyperfine splitting can be determined with a relative precision of better than {approx} 10{sup - 6}. The first preliminary measurements of the hyperfine transitions will start in 2011.

  20. Ground state of a hydrogen ion molecule immersed in an inhomogeneous electron gas

    International Nuclear Information System (INIS)

    Diaz-Valdes, J.; Gutierrez, F.A.; Matamala, A.R.; Denton, C.D.; Vargas, P.; Valdes, J.E.

    2007-01-01

    In this work we have calculated the ground state energy of the hydrogen molecule, H 2 + , immersed in the highly inhomogeneous electron gas around a metallic surface within the local density approximation. The molecule is perturbed by the electron density of a crystalline surface of Au with the internuclear axis parallel to the surface. The surface spatial electron density is calculated through a linearized band structure method (LMTO-DFT). The ground state of the molecule-ion was calculated using the Born-Oppenheimer approximation for a fixed-ion while the screening effects of the inhomogeneous electron gas are depicted by a Thomas-Fermi like electrostatic potential. We found that within our model the molecular ion dissociates at the critical distance of 2.35a.u. from the first atomic layer of the solid

  1. Green function iterative solution of ground state wave function for Yukawa potential

    International Nuclear Information System (INIS)

    Zhang Zhao

    2003-01-01

    The newly developed single trajectory quadrature method is applied to solve central potentials. First, based on the series expansion method an exact analytic solution of the ground state for Hulthen potential and an approximate solution for Yukawa potential are obtained respectively. Second, the newly developed iterative method based on Green function defined by quadratures along the single trajectory is applied to solve Yukawa potential using the Coulomb solution and Hulthen solution as the trial functions respectively. The results show that a more proper choice of the trial function will give a better convergence. To further improve the convergence the iterative method is combined with the variational method to solve the ground state wave function for Yukawa potential, using variational solutions of the Coulomb and Hulthen potentials as the trial functions. The results give much better convergence. Finally, the obtained critical screen coefficient is applied to discuss the dissociate temperature of J/ψ in high temperature QGP

  2. Electron momentum spectroscopy of aniline taking account of nuclear dynamics in the initial electronic ground state

    International Nuclear Information System (INIS)

    Farasat, M; Golzan, M M; Shojaei, S H R; Morini, F; Deleuze, M S

    2016-01-01

    The electronic structure, electron binding energy spectrum and (e, 2e) momentum distributions of aniline have been theoretically predicted at an electron impact energy of 1.500 keV on the basis of Born–Oppenheimer molecular dynamical simulations, in order to account for thermally induced nuclear motions in the initial electronic ground state. Most computed momentum profiles are rather insensitive to thermally induced alterations of the molecular structure, with the exception of the profiles corresponding to two ionization bands at electron binding energies comprised between ∼10.0 and ∼12.0 eV (band C) and between ∼16.5 and ∼20.0 eV (band G). These profiles are found to be strongly influenced by nuclear dynamics in the electronic ground state, especially in the low momentum region. The obtained results show that thermal averaging smears out most generally the spectral fingerprints that are induced by nitrogen inversion. (paper)

  3. Mid-infrared picosecond pump-dump-probe and pump-repump-probe experiments to resolve a ground-state intermediate in cyanobacterial phytochrome Cph1.

    Science.gov (United States)

    van Wilderen, Luuk J G W; Clark, Ian P; Towrie, Michael; van Thor, Jasper J

    2009-12-24

    structure of the ZZZ configuration of the linear tetrapyrrole chromophore. The dump-induced absorption decays with time constants of 5 and 19 ps to the Pr ground state. Employing a dump pulse at 14 ps results in an instantaneous decrease of the absorption of the 1608 cm(-1) band, indicating repumping of the GSI. The dump-induced absorption recovers back to the GSI with a 6 ps lifetime. A spectral similarity is observed between the 6 ps phase in the dump experiment and the 3 ps component found in the two-pulse pump-probe measurement. Combined with the dominance of ground-state absorption bands in the dump-induced spectrum, this indicates the presence of a GSI, which is additionally characterized by previously unidentified induced absorption at 1710 and 1570-80 cm(-1). The metastable photoproduct Lumi-R, which is in the electronic ground state and populated at 500 ps after excitation of Pr, is highly efficiently repumped into the Pr ground state with the power density used. After repumping, Lumi-R is not recovered on the 500 ps time scale of the experiment and is distinct from the GSI of Pr since it is not associated with its characteristic induced absorption at 1710 and 1570-80 cm(-1).

  4. Is it also possible to describe a system of correlated nucleons in its ground state by an independent particle state

    International Nuclear Information System (INIS)

    Desplanques, B.

    1989-12-01

    The concept of nucleon in nuclei has often been referred to in recent literature. What it is used for is rarely precised however. In this paper, it is shown (or reminded) that the nucleon in nuclei is a model dependent object. As an illustration, it is shown that nuclear matter in its ground state may be described to a good approximation, if not exactly, by an independent particle state and that the on-shell G-matrix used in calculating its binding energy gets its effective character from that of those particles. The expression of these particles in terms of free nucleon operators is given

  5. Application of Stochastic variational method with correlated Ground States to coulombic systems

    Energy Technology Data Exchange (ETDEWEB)

    Usukura, Junko; Suzuki, Yasuyuki [Niigata Univ. (Japan); Varga, K.

    1998-07-01

    Positronium molecule, Ps{sub 2} has not been found experimentally yet, and it has been believed theoretically that Ps{sub 2} has only one bound state with L = 0. We predicted the existence of new bound state of Ps{sub 2}, which is the excited state with L = 1 and comes from Pauli principle, by Stochastic variational method. There are two decay mode with respect to Ps{sub 2}(P); one is pair annihilation and another is electric dipole (E1) transition to the ground state. While it is difficult to tell {gamma}-ray caused by annihilation of Ps{sub 2} from that of Ps since both of them have same energy, Energy (4.94 eV) of the photon emitted in E1 transition is specific enough to distinguish from other spectra. Then the excited state is one of clues to observe Ps{sub 2}. (author)

  6. The properties of 4'-N,N-dimethylaminoflavonol in the ground and excited states

    Science.gov (United States)

    Moroz, V. V.; Chalyi, A. G.; Roshal, A. D.

    2008-09-01

    The mechanism of protonation of 4-N,N-dimethylaminoflavonol and the structure of its protolytic forms in the ground and excited states were studied by electron absorption and fluorescence (steady-state and time-resolved) spectroscopy and with the use of the RM1 quantum-chemical method. A comparison of equilibrium constants and the theoretical enthalpies of formation showed that excitation should be accompanied by the inversion of the basicity of the electron acceptor groups of this compound and, as a consequence, changes in the structure of its monocationic form. An analysis of the spectral parameters of the protolytic 4-N,N-dimethylaminoflavonol forms, however, showed that their structure and the sequence of protonation in the excited state were the same as in the ground state. Changes in the structure of the monocation in the excited state were not observed because of the fast radiationless deactivation of this form and the occurrence of excited state intramolecular proton transfer in aprotic solvents.

  7. Prospects for studies of ground-state proton decays with the Holifield Radioactive Ion Beam Facility

    International Nuclear Information System (INIS)

    Toth, K.S.

    1994-01-01

    By using radioactive ions from the Holifield Radioactive Ion Beam Facility at Oak Ridge National Laboratory it should be possible to identify many new ground-state proton emitters in the mass region from Sn to Pb. During this production and search process the limits of stability on the proton-rich side of the nuclidic chart will be delineated for a significant fraction of medium-weight elements and our understanding of the proton-emission process will be expanded and improved

  8. Ground-state triply and doubly heavy baryons in a relativistic three-quark model

    International Nuclear Information System (INIS)

    Martynenko, A.P.

    2008-01-01

    Mass spectra of the ground-state baryons consisting of three or two heavy (b or c) and one light (u,d,s) quarks are calculated in the framework of the relativistic quark model and the hyperspherical expansion. The predictions of masses of the triply and doubly heavy baryons are obtained by employing the perturbation theory for the spin-independent and spin-dependent parts of the three-quark Hamiltonian

  9. On the ground state and infrared divergences of Goldstone bosons in two dimensions

    International Nuclear Information System (INIS)

    Jevicki, A.

    1977-01-01

    The O(N) invariant Goldstone field theory is studied in two dimensions where rigorous theorems forbid the occurrence of spontaneous symmetry breaking. It is agreed that for computation of the ground state energy at weak coupling it is still the standard Goldstone perturbation expansion that is applicable. This happens due to cancellation of infrared divergences and this fact is demonstrated explicitly at the two-loop level. (Auth.)

  10. Ground state representation of the infinite one-dimensional Heisenberg ferromagnet. Pt. 2

    International Nuclear Information System (INIS)

    Babbitt, D.; Thomas, L.

    1977-01-01

    In its ground state representation, the infinite, spin 1/2 Heisenberg chain provides a model for spin wave scattering, which entails many features of the quantum mechanical N-body problem. Here, we give a complete eigenfunction expansion for the Hamiltonian of the chain in this representation, for all numbers of spin waves. Our results resolve the questions of completeness and orthogonality of the eigenfunctions given by Bethe for finite chains, in the infinite volume limit. (orig.) [de

  11. Potential energy curve of Be2 in its ground electronic state

    Czech Academy of Sciences Publication Activity Database

    Špirko, Vladimír

    2006-01-01

    Roč. 235, č. 2 (2006), s. 268-270 ISSN 0022-2852 R&D Projects: GA AV ČR(CZ) IAA400550511 Institutional research plan: CEZ:AV0Z40550506 Keywords : ground electronic state of Be2 * MR-CI ab initio potentials * reduced potential curves Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.260, year: 2006

  12. Hydrogen-like atom in laser field: Invariant atomic parameters in the ground state

    International Nuclear Information System (INIS)

    Bondarev, I.V.; Kuten, S.A.

    1994-07-01

    The invariant atomic parameters (dynamical vector and tensor polarizabilities) of hydrogen-like atom in the ground 1S 1/2 state are calculated analytically by means of the Laplace transform of the radial Schroedinger equation. The obtained analytical expressions have been written in the compact form as a sum of linear and squared combinations of Gauss hypergeometric functions 2 F 1 . The frequency dependence of the invariant atomic parameters is analyzed. (author). 24 refs, 1 fig

  13. The electromagnetic virtual cloud of the ground-state hydrogen atom - a quantum field theory approach

    International Nuclear Information System (INIS)

    Radozycki, T.

    1990-01-01

    The properties of the virtual cloud around the hydrogen atom in the ground state are studied with the use of quantum field theory methods. The relativistic expression for the electromagnetic energy density around the atom, with the electron spin taken into account, is obtained. The distribution of the angular momentum contained in the cloud and the self-interaction kernel for the electrons bound in atom are also investigated. (author)

  14. Ground-state projection multigrid for propagators in 4-dimensional SU(2) gauge fields

    International Nuclear Information System (INIS)

    Kalkreuter, T.

    1991-09-01

    The ground-state projection multigrid method is studied for computations of slowly decaying bosonic propagators in 4-dimensional SU(2) lattice gauge theory. The defining eigenvalue equation for the restriction operator is solved exactly. Although the critical exponent z is not reduced in nontrivial gauge fields, multigrid still yields considerable speedup compared with conventional relaxation. Multigrid is also able to outperform the conjugate gradient algorithm. (orig.)

  15. Penn State University ground software support for X-ray missions.

    Science.gov (United States)

    Townsley, L. K.; Nousek, J. A.; Corbet, R. H. D.

    1995-03-01

    The X-ray group at Penn State is charged with two software development efforts in support of X-ray satellite missions. As part of the ACIS instrument team for AXAF, the authors are developing part of the ground software to support the instrument's calibration. They are also designing a translation program for Ginga data, to change it from the non-standard FRF format, which closely parallels the original telemetry format, to FITS.

  16. Ground State of the Universe and the Cosmological Constant. A Nonperturbative Analysis.

    Science.gov (United States)

    Husain, Viqar; Qureshi, Babar

    2016-02-12

    The physical Hamiltonian of a gravity-matter system depends on the choice of time, with the vacuum naturally identified as its ground state. We study the expanding Universe with scalar field in the volume time gauge. We show that the vacuum energy density computed from the resulting Hamiltonian is a nonlinear function of the cosmological constant and time. This result provides a new perspective on the relation between time, the cosmological constant, and vacuum energy.

  17. Stable π-Extended p -Quinodimethanes: Synthesis and Tunable Ground States

    KAUST Repository

    Zeng, Zebing

    2014-12-18

    © 2014 The Chemical Society of Japan and Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. p-Quinodimethane (p-QDM) is a highly reactive hydrocarbon showing large biradical character in the ground state. It has been demonstrated that incorporation of the p-QDM moiety into an aromatic hydrocarbon framework could lead to new π-conjugated systems with significant biradical character and unique optical, electronic and magnetic properties. On the other hand, the extension of p-QDM is expected to result in molecules with even larger biradical character and higher reactivity. Therefore, the synthesis of stable π-extended p-QDMs is very challenging. In this Personal Account we will briefly discuss different stabilizing strategies and synthetic methods towards stable π-extended p-QDMs with tunable ground states and physical properties, including two types of polycyclic hydrocarbons: (1) tetrabenzo-Tschitschibabin\\'s hydrocarbons, and (2) tetracyano-rylenequinodimethanes. We will discuss how the aromaticity, substituents and steric hindrance play important roles in determining their ground states and properties. Incorporation of the p-quinodimethane moiety into aromatic hydrocarbon frameworks can lead to new π-conjugated systems with significant biradical character and unique optical, electronic and magnetic properties. Furthermore, the extension of p-QDM is expected to result in molecules with even larger biradical character and higher reactivity. In this Personal Account, different stabilizing strategies and synthetic methods towards stable π-extended p-QDMs with tunable ground states and physical properties are briefly discussed, including the roles of aromaticity, substituents and steric hindrance.

  18. MCSCF wave functions for excited states of polar molecules - Application to BeO. [Multi-Configuration Self-Consistent Field

    Science.gov (United States)

    Bauschlicher, C. W., Jr.; Yarkony, D. R.

    1980-01-01

    A previously reported multi-configuration self-consistent field (MCSCF) algorithm based on the generalized Brillouin theorem is extended in order to treat the excited states of polar molecules. In particular, the algorithm takes into account the proper treatment of nonorthogonality in the space of single excitations and invokes, when necessary, a constrained optimization procedure to prevent the variational collapse of excited states. In addition, a configuration selection scheme (suitable for use in conjunction with extended configuration interaction methods) is proposed for the MCSCF procedure. The algorithm is used to study the low-lying singlet states of BeO, a system which has not previously been studied using an MCSCF procedure. MCSCF wave functions are obtained for three 1 Sigma + and two 1 Pi states. The 1 Sigma + results are juxtaposed with comparable results for MgO in order to assess the generality of the description presented here.

  19. Effect of high lying states on the ground and few low lying excited O+ energy levels of some closed-shell nuclei

    International Nuclear Information System (INIS)

    Ayoub, N.Y.

    1980-02-01

    The ground and some excited O + (J=O, T=O positive parity) energy levels of closed-shell nuclei are examined, in an oscillator basis, using matrix techniques. The effect of states outside the mixed (O+2(h/2π)ω). model space in 4 He (namely configurations at 4(h/2π)ω excitation) are taken into account by renormalization using the generalized Rayleigh-Schroedinger perturbation expressions for a mixed multi-configurational model space, where the resultant non-symmetric energy matrices are diagonalized. It is shown that the second-order renormalized O + energy spectrum is close to the corresponding energy spectrum obtained by diagonalizing the O+2+4(h/2π)ω 4 He energy matrix. The effect, on the ground state and the first few low-lying excited O + energy levels, of renormalizing certain parts of the model space energy matrix up to second order in various approximations is also studied in 4 He and 16 O. It is found that the low-lying O + energy levels in these various approximations behave similarly in both 4 He and 16 O. (author)

  20. Exact ground state of finite Bose-Einstein condensates on a ring

    International Nuclear Information System (INIS)

    Sakmann, Kaspar; Streltsov, Alexej I.; Alon, Ofir E.; Cederbaum, Lorenz S.

    2005-01-01

    The exact ground state of the many-body Schroedinger equation for N bosons on a one-dimensional ring interacting via a pairwise δ-function interaction is presented for up to 50 particles. The solutions are obtained by solving Lieb and Liniger's system of coupled transcendental equations numerically for finite N. The ground-state energies for repulsive and attractive interactions are shown to be smoothly connected at the point of zero interaction strength, implying that the Bethe ansatz can be used also for attractive interactions for all cases studied. For repulsive interactions the exact energies are compared to (i) Lieb and Liniger's thermodynamic limit solution and (ii) the Tonks-Girardeau gas limit. It is found that the energy of the thermodynamic limit solution can differ substantially from that of the exact solution for finite N when the interaction is weak or when N is small. A simple relation between the Tonks-Girardeau gas limit and the solution for finite interaction strength is revealed. For attractive interactions we find that the true ground-state energy is given to a good approximation by the energy of the system of N attractive bosons on an infinite line, provided the interaction is stronger than the critical interaction strength of mean-field theory

  1. Density-matrix-functional calculations for matter in strong magnetic fields: Ground states of heavy atoms

    DEFF Research Database (Denmark)

    Johnsen, Kristinn; Yngvason, Jakob

    1996-01-01

    We report on a numerical study of the density matrix functional introduced by Lieb, Solovej, and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes exactly the quantum mechanical ground state of atoms and ions in the limit when the nuclear charge Z...... and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...... by other methods. For iron at B=1012 G the ground-state energy differs by less than 2% from the Hartree-Fock value. We have also studied the maximal negative ionization of heavy atoms in this model at various field strengths. In contrast to Thomas-Fermi type theories atoms can bind excess negative charge...

  2. Ground beetles (Coleoptera, Carabidae of the Hanford Nuclear Site in south-central Washington State

    Directory of Open Access Journals (Sweden)

    Chris Looney

    2014-04-01

    Full Text Available In this paper we report on ground beetles (Coleoptera: Carabidae collected from the Hanford Nuclear Reservation and Hanford National Monument (together the Hanford Site, which is located in south-central Washington State. The Site is a relatively undisturbed relict of the shrub-steppe habitat present throughout much of the western Columbia Basin before the westward expansion of the United States. Species, localities, months of capture, and capture method are reported for field work conducted between 1994 and 2002. Most species were collected using pitfall traps, although other capture methods were employed. Trapping results indicate the Hanford Site supports a diverse ground beetle community, with over 90% of the 92 species captured native to North America. Four species collected during the study period are newly recorded for Washington State: Bembidion diligens Casey, Calosoma obsoletum Say, Pseudaptinus rufulus (LeConte, and Stenolophus lineola (Fabricius. Based on these data, the Site maintains a diverse ground beetle fauna and, due to its size and diversity of habitats, is an important repository of shrub-steppe biodiversity.

  3. Emergent Ising degrees of freedom above a double-stripe magnetic ground state

    Science.gov (United States)

    Zhang, Guanghua; Flint, Rebecca

    2017-12-01

    Double-stripe magnetism [Q =(π /2 ,π /2 )] has been proposed as the magnetic ground state for both the iron-telluride and BaTi2Sb2O families of superconductors. Double-stripe order is captured within a J1-J2-J3 Heisenberg model in the regime J3≫J2≫J1 . Intriguingly, besides breaking spin-rotational symmetry, the ground-state manifold has three additional Ising degrees of freedom associated with bond ordering. Via their coupling to the lattice, they give rise to an orthorhombic distortion and to two nonuniform lattice distortions with wave vector (π ,π ) . Because the ground state is fourfold degenerate, modulo rotations in spin space, only two of these Ising bond order parameters are independent. Here, we introduce an effective field theory to treat all Ising order parameters, as well as magnetic order, and solve it within a large-N limit. All three transitions, corresponding to the condensations of two Ising bond order parameters and one magnetic order parameter are simultaneous and first order in three dimensions, but lower dimensionality, or equivalently weaker interlayer coupling, and weaker magnetoelastic coupling can split the three transitions, and in some cases allows for two separate Ising phase transitions above the magnetic one.

  4. High spin polarization and the origin of unique ferromagnetic ground state in CuFeSb

    International Nuclear Information System (INIS)

    Sirohi, Anshu; Saha, Preetha; Gayen, Sirshendu; Gaurav, Abhishek; Jyotsna, Shubhra; Sheet, Goutam; Singh, Chandan K.; Kabir, Mukul; Thakur, Gohil S.; Haque, Zeba; Gupta, L. C.; Ganguli, Ashok K.

    2016-01-01

    CuFeSb is isostructural to the ferro-pnictide and chalcogenide superconductors and it is one of the few materials in the family that are known to stabilize in a ferromagnetic ground state. Majority of the members of this family are either superconductors or antiferromagnets. Therefore, CuFeSb may be used as an ideal source of spin polarized current in spin-transport devices involving pnictide and the chalcogenide superconductors. However, for that the Fermi surface of CuFeSb needs to be sufficiently spin polarized. In this paper we report direct measurement of transport spin polarization in CuFeSb by spin-resolved Andreev reflection spectroscopy. From a number of measurements using multiple superconducting tips we found that the intrinsic transport spin polarization in CuFeSb is high (∼47%). In order to understand the unique ground state of CuFeSb and the origin of large spin polarization at the Fermi level, we have evaluated the spin-polarized band structure of CuFeSb through first principles calculations. Apart from supporting the observed 47% transport spin polarization, such calculations also indicate that the Sb-Fe-Sb angles and the height of Sb from the Fe plane are strikingly different for CuFeSb than the equivalent parameters in other members of the same family thereby explaining the origin of the unique ground state of CuFeSb.

  5. High spin polarization and the origin of unique ferromagnetic ground state in CuFeSb

    Energy Technology Data Exchange (ETDEWEB)

    Sirohi, Anshu; Saha, Preetha; Gayen, Sirshendu; Gaurav, Abhishek; Jyotsna, Shubhra; Sheet, Goutam, E-mail: goutam@iisermohali.ac.in [Department of Physical Sciences, Indian Institute of Science Education and Research Mohali, Sector 81, S. A. S. Nagar, Manauli PO 140306 (India); Singh, Chandan K.; Kabir, Mukul [Department of Physics, Indian Institute of Science Education and Research, Pune 411008 (India); Thakur, Gohil S.; Haque, Zeba; Gupta, L. C. [Department of Chemistry, Indian Institute of Technology, New Delhi 110016 (India); Ganguli, Ashok K. [Department of Chemistry, Indian Institute of Technology, New Delhi 110016 (India); Institute of Nano Science & Technology, Mohali 160064 (India)

    2016-06-13

    CuFeSb is isostructural to the ferro-pnictide and chalcogenide superconductors and it is one of the few materials in the family that are known to stabilize in a ferromagnetic ground state. Majority of the members of this family are either superconductors or antiferromagnets. Therefore, CuFeSb may be used as an ideal source of spin polarized current in spin-transport devices involving pnictide and the chalcogenide superconductors. However, for that the Fermi surface of CuFeSb needs to be sufficiently spin polarized. In this paper we report direct measurement of transport spin polarization in CuFeSb by spin-resolved Andreev reflection spectroscopy. From a number of measurements using multiple superconducting tips we found that the intrinsic transport spin polarization in CuFeSb is high (∼47%). In order to understand the unique ground state of CuFeSb and the origin of large spin polarization at the Fermi level, we have evaluated the spin-polarized band structure of CuFeSb through first principles calculations. Apart from supporting the observed 47% transport spin polarization, such calculations also indicate that the Sb-Fe-Sb angles and the height of Sb from the Fe plane are strikingly different for CuFeSb than the equivalent parameters in other members of the same family thereby explaining the origin of the unique ground state of CuFeSb.

  6. Characterization of design ground motion for the central and eastern United States: licensing implications

    International Nuclear Information System (INIS)

    Litehiser, J.; Carrato, P.

    2005-01-01

    For the first time in decades several US utilities are exploring the possibility of building new Nuclear Power Plant (NPP) generating capacity in the Central and Eastern United States (CEUS). Among the many topics that must be considered to license a nuclear plant (NPP) is appropriate design to mitigate the potential effects of vibratory ground motion from earthquakes. Agreement on seismic design ground motion was not always easy during licensing of the last generation of NPPs. Therefore, over the last few decades both industry and the United States Nuclear Regulatory Commission (USNRC) have worked to find ground motion criteria that recognize and overcome earlier licensing difficulties. Such criteria should be stable and easily implemented. Important and complementary programs under the direction of the Lawrence Livermore National Laboratory (LLNL) and the Electric Power Research Institute (EPRI) were part of this effort, and these studies resulted in probabilistic seismic hazard assessments (PSHAs) for a number of CEUS NPP sites. These results and the concepts underlying them are now incorporated into both USNRC regulation and regulatory guidance. Nevertheless, as the utilities and the NRC begin a renewed licensing dialog, issues of regulatory interpretation of earthquake ground motion design criteria have emerged. These issues are as fundamental as the shape and amplitude of ground motion design response spectra and as significant as the impact of these spectra on structural design. Successful and timely resolution of these issues will significantly impact the future of nuclear power in the US. The purpose of this paper is to briefly describe some of these issues and the approaches that have been proposed for their resolution. (authors)

  7. Ab initio investigation of ground-states and ionic motion in particular in zirconia-based solid-oxide electrolytes

    International Nuclear Information System (INIS)

    Hirschfeld, Julian Arndt

    2012-01-01

    Electrolytes with high ionic conductivity at lower temperatures are the prerequisite for the success of Solid Oxide Fuel Cells (SOFC). One candidate is doped zirconia. In the past, the electrical resistance of zirconia based SOFC electrolytes has mainly been decreased by reducing its thickness. But there are limits to reducing the thickness and one can say that nowadays the normal ways are basically exhausted to further enhance the conductivity of well-known electrolyte materials. Hence, new approaches need to be found to discover windows of enhanced ionic conductivity. This can be achieved by understanding the quantum-mechanical oxygen transport in unconventional configurations of doped zirconia. Therefore, such an understanding is of fundamental importance. In this thesis two approaches are pursued, the investigation of the strain dependent ionic migration in zirconia based electrolytes and the designing of an electrolyte material structure with enhanced and strongly anisotropic ionic conductivity. The first approach expands the elementary understanding of oxygen migration in oxide lattices. The migration barrier of the oxygen ion jumps in zirconia is determined by applying the Density Functional Theory (DFT) calculations in connection with the Nudged Elastic Band (NEB) method. These computations show an unexpected window of decreased migration barriers at high compressive strains. Similar to other publications a decrease in the migration barrier for expansive strain is observed. But, in addition, a migration barrier decrease under high compressive strains is found beyond a maximal height of the migration barrier. A simple analytic model offers an explanation. The drop of the migration barrier at high compressions originates from the elevation of the ground-state energy. This means: Increasing ground state energies becomes an interesting alternative to facilitate ionic mobility. The second approach is based on the idea, that actually, only in the direction of ion

  8. Ab initio investigation of ground-states and ionic motion in particular in zirconia-based solid-oxide electrolytes

    Energy Technology Data Exchange (ETDEWEB)

    Hirschfeld, Julian Arndt

    2012-12-11

    Electrolytes with high ionic conductivity at lower temperatures are the prerequisite for the success of Solid Oxide Fuel Cells (SOFC). One candidate is doped zirconia. In the past, the electrical resistance of zirconia based SOFC electrolytes has mainly been decreased by reducing its thickness. But there are limits to reducing the thickness and one can say that nowadays the normal ways are basically exhausted to further enhance the conductivity of well-known electrolyte materials. Hence, new approaches need to be found to discover windows of enhanced ionic conductivity. This can be achieved by understanding the quantum-mechanical oxygen transport in unconventional configurations of doped zirconia. Therefore, such an understanding is of fundamental importance. In this thesis two approaches are pursued, the investigation of the strain dependent ionic migration in zirconia based electrolytes and the designing of an electrolyte material structure with enhanced and strongly anisotropic ionic conductivity. The first approach expands the elementary understanding of oxygen migration in oxide lattices. The migration barrier of the oxygen ion jumps in zirconia is determined by applying the Density Functional Theory (DFT) calculations in connection with the Nudged Elastic Band (NEB) method. These computations show an unexpected window of decreased migration barriers at high compressive strains. Similar to other publications a decrease in the migration barrier for expansive strain is observed. But, in addition, a migration barrier decrease under high compressive strains is found beyond a maximal height of the migration barrier. A simple analytic model offers an explanation. The drop of the migration barrier at high compressions originates from the elevation of the ground-state energy. This means: Increasing ground state energies becomes an interesting alternative to facilitate ionic mobility. The second approach is based on the idea, that actually, only in the direction of ion

  9. Ground-state and rotational properties of a two-component Bose–Einstein condensate in a harmonic plus quartic trap

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Guang-Ping [Key Laboratory of Time and Frequency Primary Standards, National Time Service Center, Chinese Academy of Sciences, Xi' an 710600 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Zhang, Zhi-Yuan [The School of Physics and Mech-tronic Engineering, Sichuan University of Art and Science, DaZhou 635000 (China); Dong, Biao [Key Laboratory of Time and Frequency Primary Standards, National Time Service Center, Chinese Academy of Sciences, Xi' an 710600 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Wang, Lin-Xue [College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China); Zhang, Xiao-Fei, E-mail: xfzhang@ntsc.ac.cn [Key Laboratory of Time and Frequency Primary Standards, National Time Service Center, Chinese Academy of Sciences, Xi' an 710600 (China); Zhang, Shou-Gang, E-mail: szhang@ntsc.ac.cn [Key Laboratory of Time and Frequency Primary Standards, National Time Service Center, Chinese Academy of Sciences, Xi' an 710600 (China)

    2015-10-02

    We consider a two-component Bose–Einstein condensate under extreme elongation in a harmonic plus quartic trap. The ground-state and rotational properties of such a system are numerically studied as a function of intra- and inter-component contact interactions, and of the rotational frequency. For the nonrotational case, we obtain the exact phase diagram showing the ground-state density distributions as contact-interactions varied. For both slowly and ultrarapidly rotational cases, we demonstrate that the vortex configurations depend strongly on the relative strength of the contact interactions, as well as on the rotational frequency. The controllable system may be used to investigate the interplay of interaction and rotation, and to explore more exotic quantum phases. - Highlights: • Quartic trap extends the parameter space to a fast rotating region. • Different ground state density distributions and novel vortex structures are obtained within the full parameter space. • Effects of the contact interactions and rotation are discussed in detail.

  10. Ground-state and rotational properties of a two-component Bose–Einstein condensate in a harmonic plus quartic trap

    International Nuclear Information System (INIS)

    Chen, Guang-Ping; Zhang, Zhi-Yuan; Dong, Biao; Wang, Lin-Xue; Zhang, Xiao-Fei; Zhang, Shou-Gang

    2015-01-01

    We consider a two-component Bose–Einstein condensate under extreme elongation in a harmonic plus quartic trap. The ground-state and rotational properties of such a system are numerically studied as a function of intra- and inter-component contact interactions, and of the rotational frequency. For the nonrotational case, we obtain the exact phase diagram showing the ground-state density distributions as contact-interactions varied. For both slowly and ultrarapidly rotational cases, we demonstrate that the vortex configurations depend strongly on the relative strength of the contact interactions, as well as on the rotational frequency. The controllable system may be used to investigate the interplay of interaction and rotation, and to explore more exotic quantum phases. - Highlights: • Quartic trap extends the parameter space to a fast rotating region. • Different ground state density distributions and novel vortex structures are obtained within the full parameter space. • Effects of the contact interactions and rotation are discussed in detail

  11. Thermodynamic consideration and ground-state search of icosahedral boron subselenide B12(B1-xSex) 2 from a first-principles cluster expansion

    Science.gov (United States)

    Ektarawong, A.

    2018-05-01

    The phase stability of icosahedral boron subselenide B12(B1-xSex) 2 , where 0.5 ≤x ≤1 , is explored using a first-principles cluster expansion. The results shows that, instead of a continuous solid solution, B12(B1-xSex) 2 is thermodynamically stable as an individual line compound at the composition of B9.5Se . The ground-state configuration of B9.5Se is represented by a mixture of B12(Se-Se), B12(B-Se), and B12(Se-B) with a ratio of 1:1:1, where they form a periodic A B C A B C ⋯ stacking sequence of B12(Se-Se), B12(B-Se), and B12(Se-B) layers along the c axis of the hexagonal conventional unit cell. The structural and electronic properties of the ground-state B9.5Se are also derived and discussed. By comparing the derived ground-state properties of B9.5Se to the existing experimental data of boron subselenide B˜13Se , I proposed that the as-synthesized boron subselenide B˜13Se , as reported in the literature, has the actual composition of B9.5Se .

  12. Frequency dependent polarizabilities for the ground state of H2, HD, and D2

    International Nuclear Information System (INIS)

    Rychlewski, J.

    1983-01-01

    A variation-perturbation method has been employed to calculate the dynamic dipole polarizability for the ground state of the hydrogen molecule. The explicit correlated electronic wave functions were used. The averaged values of α(#betta#) and #betta#(#betta#) for several vibration-rotation states of HD and D 2 are presented. Similar values for H 2 have also been calculated and were used to test the efficiency of the method and the validity of the assumption applied in the present calculation. The agreement of the present theoretical results with the existing experimental data is found to be satisfactory

  13. Systematic investigation of electron impact excitation-autoionization from the ground state of highly charged GaI-like ions through ΔN=1 transitions

    International Nuclear Information System (INIS)

    Oreg, J.; Bar-Shalom, A.; Mandlebaum, P.; Mittnik, D.; Meroz, E.; Schwob, J.L.; Klapisch, M.

    1991-01-01

    A systematic variation in the line intensity ratios of GaI-like and ZnI-like ions of rare earth elements has been recently observed in spectra emitted in a low density, high temperature tokamak plasma. This variation is shown to be correlated with the gradual opening of autoionizing channels through inner-shell excited configurations of the GaI-like charge-state. These channels enhance the indirect ionization rate of GaI-like ions through excitation-autoionization (EA), effecting the ionization balance and temperatures of greatest abundance. We present a systematic investigation of EA and direct impact ionization (DI) in the GaI-like isoelectronic sequence from Mo (Z = 42) to Dy (Z = 66). As Z decreases from Dy to Pr (Z = 59) the levels of the configuration 3d 9 4p4f, which are excited from the ground state by strong dipole collisional transitions, gradually cross the first ionization limit of the ion and are responsible for this ionization enhancement. When Z decreases further an additional channel is opened through the configuration 3d 9 4p4d. 9 refs., 3 figs., 1 tab

  14. Systematic investigation of electron impact excitation-autoionization from the ground state of highly charged GaI-like ions through ΔN = 1 transitions

    International Nuclear Information System (INIS)

    Oreg, J.; Bar-Shalom, A.; Goldstein, W.H.; Mandlebaum, P.; Mittnik, D.; Meroz, E.; Schwob, J.L.; Klapisch, M.

    1991-01-01

    A systematic variation in the line intensity ratios of GaI-like and ZnI-like ions of rare earth elements has been recently observed in spectra emitted in a low density, high temperature Tokamak plasma. This variation is shown to be correlated with the gradual opening of autoionizing channels through inner-shell excited configurations of the GaI-like charge-state. These channels enhance the indirect ionization rate of GaI-like ions through excitation-autoionization (EA), effecting the ionization balance and temperatures of greatest abundance. The authors a systematic investigations of EA and direct impact ionizations (DI) in the GaI-like isoelectronic sequence from Mo (Z = 42) to Dy (Z = 66). As Z decreases from Dy to Pr (Z = 59) the levels of the configuration 3d 9 4p4f, which are excited from the ground state by strong dipole collisional transitions, gradually cross the first ionization limit of the ion and are responsible for this ionization enhancement. When Z decreases further an additional channel is opened through the configuration 3d 9 4p4d

  15. Delineating shallow Neogene deformation structures in northeastern Pará State using Ground Penetrating Radar

    Directory of Open Access Journals (Sweden)

    Dilce F. Rossetti

    2003-06-01

    Full Text Available The geological characterization of shallow subsurface Neogene deposits in northeastern Pará State using Ground Penetrating Radar (GPR revealed normal and reverse faults, as well as folds, not yet well documented by field studies. The faults are identified mostly by steeply-dipping reflections that sharply cut the nearby reflections causing bed offsets, drags and rollovers. The folds are recognized by reflections that are highly undulating, configuring broad concave and convex-up features that are up to 50 m wide and 80 to 90 ns deep. These deformation structures are mostly developed within deposits of Miocene age, though some of the faults might continue into younger deposits as well. Although the studied GPR sections show several diffractions caused by trees, differential degrees of moisture, and underground artifacts, the structures recorded here can not be explained by any of these ''noises''. The detailed analysis of the GPR sections reveals that they are attributed to bed distortion caused by brittle deformation and folding. The record of faults and folds are not widespread in the Neogene deposits of the Bragantina area. These GPR data are in agreement with structural models, which have proposed a complex evolution including strike-slip motion for this area from the Miocene to present.A caracterização geológica de depósitos neógenos ocorrentes em sub-superfície rasa no nordeste do Estado do Pará, usando Radar de Penetração no Solo (GPR, revelou a presença de falhas normais e reversas, bem como dobras, ainda não documentadas em estudos de campo prévios. As falhas são identificadas por reflexões inclinadas que cortam bruscamente reflexões vizinhas, causando freqüentes deslocamentos de camadas. As dobras são reconhecidas por reflexões fortemente ondulantes, configurando feições côncavas e convexas que medem até 50 m de amplitude e 80 a 90 m de profundidade. Estas estruturas deformacionais desenvolvem-se, principalmente

  16. Alteration of the ground state by external magnetic fields. [External field, coupling constant ratio, static tree level approximation

    Energy Technology Data Exchange (ETDEWEB)

    Harrington, B J; Shepard, H K [New Hampshire Univ., Durham (USA). Dept. of Physics

    1976-03-22

    By fully exploiting the mathematical and physical analogy to the Ginzburg-Landau theory of superconductivity, a complete discussion of the ground state behavior of the four-dimensional Abelian Higgs model in the static tree level approximation is presented. It is shown that a sufficiently strong external magnetic field can alter the ground state of the theory by restoring a spontaneously broken symmetry, or by creating a qualitatively different 'vortex' state. The energetically favored ground state is explicitly determined as a function of the external field and the ratio between coupling constants of the theory.

  17. Studies of photoionization processes from ground-state and excited-state atoms and molecules

    International Nuclear Information System (INIS)

    Ederer, D.L.; Parr, A.C.; West, J.B.

    1982-01-01

    Recent triply-differential photoelectron spectroscopy experiments designed for the study of correlation effects in atoms and molecules are described. Final-state symmetry of the n=2 state of helium has been determined. The non-Franck-Condon behavior of vibrational branching ratios and large variations of the angular asymmetry parameter has been observed for shape resonances and autoionizing resonances in CO and other molecules. Recent observations of the photoionization of excited sodium atoms are also described

  18. A fission-fusion hybrid reactor in steady-state L-mode tokamak configuration with natural uranium

    International Nuclear Information System (INIS)

    Reed, Mark; Parker, Ronald R.; Forget, Benoit

    2012-01-01

    This work develops a conceptual design for a fusion-fission hybrid reactor operating in steady-state L-mode tokamak configuration with a subcritical natural or depleted uranium pebble bed blanket. A liquid lithium-lead alloy breeds enough tritium to replenish that consumed by the D-T fusion reaction. The fission blanket augments the fusion power such that the fusion core itself need not have a high power gain, thus allowing for fully non-inductive (steady-state) low confinement mode (L-mode) operation at relatively small physical dimensions. A neutron transport Monte Carlo code models the natural uranium fission blanket. Maximizing the fission power gain while breeding sufficient tritium allows for the selection of an optimal set of blanket parameters, which yields a maximum prudent fission power gain of approximately 7. A 0-D tokamak model suffices to analyze approximate tokamak operating conditions. This fission blanket would allow the fusion component of a hybrid reactor with the same dimensions as ITER to operate in steady-state L-mode very comfortably with a fusion power gain of 6.7 and a thermal fusion power of 2.1 GW. Taking this further can determine the approximate minimum scale for a steady-state L-mode tokamak hybrid reactor, which is a major radius of 5.2 m and an aspect ratio of 2.8. This minimum scale device operates barely within the steady-state L-mode realm with a thermal fusion power of 1.7 GW. Basic thermal hydraulic analysis demonstrates that pressurized helium could cool the pebble bed fission blanket with a flow rate below 10 m/s. The Brayton cycle thermal efficiency is 41%. This reactor, dubbed the Steady-state L-mode non-Enriched Uranium Tokamak Hybrid (SLEUTH), with its very fast neutron spectrum, could be superior to pure fission reactors in terms of breeding fissile fuel and transmuting deleterious fission products. It would likely function best as a prolific plutonium breeder, and the plutonium it produces could actually be more

  19. Realization of Multi-Stable Ground States in a Nematic Liquid Crystal by Surface and Electric Field Modification

    Science.gov (United States)

    Gwag, Jin Seog; Kim, Young-Ki; Lee, Chang Hoon; Kim, Jae-Hoon

    2015-06-01

    Owing to the significant price drop of liquid crystal displays (LCDs) and the efforts to save natural resources, LCDs are even replacing paper to display static images such as price tags and advertising boards. Because of a growing market demand on such devices, the LCD that can be of numerous surface alignments of directors as its ground state, the so-called multi-stable LCD, comes into the limelight due to the great potential for low power consumption. However, the multi-stable LCD with industrial feasibility has not yet been successfully performed. In this paper, we propose a simple and novel configuration for the multi-stable LCD. We demonstrate experimentally and theoretically that a battery of stable surface alignments can be achieved by the field-induced surface dragging effect on an aligning layer with a weak surface anchoring. The simplicity and stability of the proposed system suggest that it is suitable for the multi-stable LCDs to display static images with low power consumption and thus opens applications in various fields.

  20. Quantifying confidence in density functional theory predictions of magnetic ground states

    Science.gov (United States)

    Houchins, Gregory; Viswanathan, Venkatasubramanian

    2017-10-01

    Density functional theory (DFT) simulations, at the generalized gradient approximation (GGA) level, are being routinely used for material discovery based on high-throughput descriptor-based searches. The success of descriptor-based material design relies on eliminating bad candidates and keeping good candidates for further investigation. While DFT has been widely successfully for the former, oftentimes good candidates are lost due to the uncertainty associated with the DFT-predicted material properties. Uncertainty associated with DFT predictions has gained prominence and has led to the development of exchange correlation functionals that have built-in error estimation capability. In this work, we demonstrate the use of built-in error estimation capabilities within the BEEF-vdW exchange correlation functional for quantifying the uncertainty associated with the magnetic ground state of solids. We demonstrate this approach by calculating the uncertainty estimate for the energy difference between the different magnetic states of solids and compare them against a range of GGA exchange correlation functionals as is done in many first-principles calculations of materials. We show that this estimate reasonably bounds the range of values obtained with the different GGA functionals. The estimate is determined as a postprocessing step and thus provides a computationally robust and systematic approach to estimating uncertainty associated with predictions of magnetic ground states. We define a confidence value (c-value) that incorporates all calculated magnetic states in order to quantify the concurrence of the prediction at the GGA level and argue that predictions of magnetic ground states from GGA level DFT is incomplete without an accompanying c-value. We demonstrate the utility of this method using a case study of Li-ion and Na-ion cathode materials and the c-value metric correctly identifies that GGA-level DFT will have low predictability for NaFePO4F . Further, there

  1. Ground-state thermodynamics of bistable redox-active donor-acceptor mechanically interlocked molecules.

    Science.gov (United States)

    Fahrenbach, Albert C; Bruns, Carson J; Cao, Dennis; Stoddart, J Fraser

    2012-09-18

    Fashioned through billions of years of evolution, biological molecular machines, such as ATP synthase, myosin, and kinesin, use the intricate relative motions of their components to drive some of life's most essential processes. Having control over the motions in molecules is imperative for life to function, and many chemists have designed, synthesized, and investigated artificial molecular systems that also express controllable motions within molecules. Using bistable mechanically interlocked molecules (MIMs), based on donor-acceptor recognition motifs, we have sought to imitate the sophisticated nanoscale machines present in living systems. In this Account, we analyze the thermodynamic characteristics of a series of redox-switchable [2]rotaxanes and [2]catenanes. Control and understanding of the relative intramolecular movements of components in MIMs have been vital in the development of a variety of applications of these compounds ranging from molecular electronic devices to drug delivery systems. These bistable donor-acceptor MIMs undergo redox-activated switching between two isomeric states. Under ambient conditions, the dominant translational isomer, the ground-state coconformation (GSCC), is in equilibrium with the less favored translational isomer, the metastable-state coconformation (MSCC). By manipulating the redox state of the recognition site associated with the GSCC, we can stimulate the relative movements of the components in these bistable MIMs. The thermodynamic parameters of model host-guest complexes provide a good starting point to rationalize the ratio of GSCC to MSCC at equilibrium. The bistable [2]rotaxanes show a strong correlation between the relative free energies of model complexes and the ground-state distribution constants (K(GS)). This relationship does not always hold for bistable [2]catenanes, most likely because of the additional steric and electronic constraints present when the two rings are mechanically interlocked with each other

  2. Ab initio optimization principle for the ground states of translationally invariant strongly correlated quantum lattice models.

    Science.gov (United States)

    Ran, Shi-Ju

    2016-05-01

    In this work, a simple and fundamental numeric scheme dubbed as ab initio optimization principle (AOP) is proposed for the ground states of translational invariant strongly correlated quantum lattice models. The idea is to transform a nondeterministic-polynomial-hard ground-state simulation with infinite degrees of freedom into a single optimization problem of a local function with finite number of physical and ancillary degrees of freedom. This work contributes mainly in the following aspects: (1) AOP provides a simple and efficient scheme to simulate the ground state by solving a local optimization problem. Its solution contains two kinds of boundary states, one of which play the role of the entanglement bath that mimics the interactions between a supercell and the infinite environment, and the other gives the ground state in a tensor network (TN) form. (2) In the sense of TN, a novel decomposition named as tensor ring decomposition (TRD) is proposed to implement AOP. Instead of following the contraction-truncation scheme used by many existing TN-based algorithms, TRD solves the contraction of a uniform TN in an opposite way by encoding the contraction in a set of self-consistent equations that automatically reconstruct the whole TN, making the simulation simple and unified; (3) AOP inherits and develops the ideas of different well-established methods, including the density matrix renormalization group (DMRG), infinite time-evolving block decimation (iTEBD), network contractor dynamics, density matrix embedding theory, etc., providing a unified perspective that is previously missing in this fields. (4) AOP as well as TRD give novel implications to existing TN-based algorithms: A modified iTEBD is suggested and the two-dimensional (2D) AOP is argued to be an intrinsic 2D extension of DMRG that is based on infinite projected entangled pair state. This paper is focused on one-dimensional quantum models to present AOP. The benchmark is given on a transverse Ising

  3. Hydrochemical and isotopic study of the Botucatu aquifer ground waters in Sao Paulo State

    International Nuclear Information System (INIS)

    Silva, R.B.G. da.

    1983-01-01

    The process controlling chemical composition of ground water,its origin and apparent age as well as, the natural flow rate of the water in Botucatu aquifer in state of Sao Paulo, Brazil, have been investigated using hydrochemical and environmental isotopic ( 18 O, 2 H, 13 C, 14 C) Technics. The main recharge process is assumed to be the infiltration of rain water in the aquifer outcrop area. The progressive confining conditions with the increasing depth of the top of the aquifer layer makes the ground water temperature slowly greater. The recent magnesium and sodium bicarbonated waters changes first to sodium bicarbonated and then to sodium chloride-sulfated waters which are oldest found out in the research area(around 30.000 years ago). The mean Darcy permeability estimated on basis of 14 C and hydraulic gradient data is 2.6x10 -5 m/s. 9 maps (author) [pt

  4. BIOPHYSICAL EVALUATION OF INDIVIDUAL COMPONENT LEVELS AND SELECTED CONFIGURATIONS OF THE UNITED STATES MARINE CORPS COLD-WEATHER CLOTHING ENSEMBLE

    Science.gov (United States)

    2018-01-02

    Marine Corps Clothing and Equipment Team, Product Manager Infantry Combat Equipment, Marine Corps Systems Command Natick Soldier Research Design...10 Table 5. Total thermal resistance for recommended configurations .............................. 10 Table 6. Total evaporative resistance...for recommended configurations ....................... 11 Table 7. Total resistance values of headwear items

  5. An adiabatic spectroscopic investigation of the CsRb system in ground and numerous excited states

    Science.gov (United States)

    Souissi, Hanen; Jellali, Soulef; Maha, Chaieb; Habli, Héla; Oujia, Brahim; Gadéa, Florent Xavier

    2017-10-01

    Via ab-initio approximations, we investigate the electronic and structural features of the CsRb molecule. Adiabatic potential energy curves of 261,3Σ+, 181,3Π and 61,3Δ electronic states with their derived spectroscopic constants as well as vibrational levels spacing have been carried out and well explained. Our approach is founded on an Effective Core Potential (ECP) describing the valence electrons of the system. Using a large Gaussian basis set, the full valence Configuration Interaction can be applied easily on the two-effective valence electrons of the CsRb system. Furthermore, a detailed analysis of the electric dipolar properties has been made through the investigation of both permanent and transition dipole moments (PDM and TDM). It is significant that the ionic character connected with electron transfer that is linked to Cs+ Rb- state has been clearly illustrated in the adiabatic permanent dipole moment.

  6. Using narrowband excitation to confirm that the S∗ state in carotenoids is not a vibrationally-excited ground state species

    Science.gov (United States)

    Jailaubekov, Askat E.; Song, Sang-Hun; Vengris, Mikas; Cogdell, Richard J.; Larsen, Delmar S.

    2010-02-01

    The hypothesis that S∗ is a vibrationally-excited ground-state population is tested and discarded for two carotenoid samples: β-carotene in solution and rhodopin glucoside embedded in the light harvesting 2 protein from Rhodopseudomonas acidophila. By demonstrating that the transient absorption signals measured in both systems that are induced by broadband (1000 cm -1) and narrowband (50 cm -1) excitation pulses are near identical and hence bandwidth independent, the impulsive stimulated Raman scattering mechanism proposed as the primary source for S∗ generation is discarded. To support this conclusion, previously published multi-pulse pump-dump-probe signals [17] are revisited to discard secondary mechanisms for S∗ formation.

  7. Neutron knockout from 68,70Ni ground and isomeric states.

    Science.gov (United States)

    Recchia, F.; Weisshaar, D.; Gade, A.; Tostevin, J. A.; Janssens, R. V. F.; Albers, M.; Bader, V. M.; Baugher, T.; Bazin, D.; Berryman, J. S.; Brown, B. A.; Campbell, C. M.; Carpenter, M. P.; Chen, J.; Chiara, C. J.; Crawford, H. L.; Hoffman, C. R.; Kondev, F. G.; Korichi, A.; Langer, C.; Lauritsen, T.; Liddick, S. N.; Lunderberg, E.; Noji, S.; Prokop, C.; Stroberg, S. R.; Suchyta, S.; Wimmer, K.; Zhu, S.

    2018-02-01

    Neutron-rich isotopes are an important source of new information on nuclear physics. Specifically, the spin-isospin components in the nucleon-nucleon (NN) interaction, e.g., the proton-neutron tensor force, are expected to modify shell structure in exotic nuclei. These potential changes in the intrinsic shell structure are of fundamental interest. The study of the excitation energy of states corresponding to specific configurations in even-even isotopes, together with the single-particle character of the first excited states of odd-A, neutron-rich Ni isotopes, probes the evolution of the neutron orbitals around the Fermi surface as a function of the neutron number a step forward in the understanding of the region and the nature of the NN interaction at large N/Z ratios. In an experiment carried out at the National Superconducting Cyclotron Laboratory [1], new spectroscopic information was obtained for 68Ni and the distribution of single-particle strengths in 67,69Ni was characterized by means of single-neutron knockout from 68,70Ni secondary beams. The spectroscopic strengths, deduced from the measured partial cross sections to the individual states tagged by their de-exciting gamma rays, is used to identify and quantify configurations that involve neutron excitations across the N = 40 harmonic oscillator shell closure. The de-excitation γ rays were measured with the GRETINA tracking array [2]. The results challenge the validity of the most current shell-model Hamiltonians and effective interactions, highlighting shortcomings that cannot yet be explained. These results suggest that our understanding of the low-energy states in such nuclei is not complete and requires further investigation.

  8. Symmetry Breaking Ground States of Bose-Einstein Condensates in 1D Double Square Well and Optical Lattice Well

    International Nuclear Information System (INIS)

    Yuan Qingxin; Ding Guohui

    2005-01-01

    We investigate the phenomena of symmetry breaking and phase transition in the ground state of Bose-Einstein condensates (BECs) trapped in a double square well and in an optical lattice well, respectively. By using standing-wave expansion method, we present symmetric and asymmetric ground state solutions of nonlinear Schroedinger equation (NLSE) with a symmetric double square well potential for attractive nonlinearity. In particular, we study the ground state wave function's properties by changing the depth of potential and atomic interactions (here we restrict ourselves to the attractive regime). By using the Fourier grid Hamiltonian method, we also reveal a phase transition of BECs trapped in one-dimensional optical lattice potential.

  9. Perturbative correction to the ground-state properties of one-dimensional strongly interacting bosons in a harmonic trap

    International Nuclear Information System (INIS)

    Paraan, Francis N. C.; Korepin, Vladimir E.

    2010-01-01

    We calculate the first-order perturbation correction to the ground-state energy and chemical potential of a harmonically trapped boson gas with contact interactions about the infinite repulsion Tonks-Girardeau limit. With c denoting the interaction strength, we find that, for a large number of particles N, the 1/c correction to the ground-state energy increases as N 5/2 , in contrast to the unperturbed Tonks-Girardeau value that is proportional to N 2 . We describe a thermodynamic scaling limit for the trapping frequency that yields an extensive ground-state energy and reproduces the zero temperature thermodynamics obtained by a local-density approximation.

  10. The ground-state energy of the ± J sping glass. A comparison of various biologically motivated algorithms

    Science.gov (United States)

    Gropengiesser, Uwe

    1995-06-01

    We compare various evlutionary strategies to determine the ground-state energy of the ± J spin glass. We show that the choice of different evolution laws is less important than a suitable treatment of the "free spins" of the system At least one combination of these strategies does not give the correct results, but the ground states of the other different strategies coincide. Therefore we are able to extrapolate the infinit-size ground-state energy for the square lattice to -1.401±0.0015 and for the simple cubic lattice to -1.786±0.004.

  11. The ground state hydrogen conformations and vibrational analysis of 2-, 3-, 4- and 5- dihydroxybenzaldehyde: A DFT study

    International Nuclear Information System (INIS)

    Cirak, C.; Saglam, A.; Ucun, F.

    2010-01-01

    The ground state hydrogen conformations of 2-, 3-, 4- and 5-dihydroxybenzaldehyde have been investigated using density functional theory (B3LYP) methods with 6-31G (d,p) basis set. The calculations have indicated that the compounds in the ground state exist with the carbonyl group O atom linked intra molecularly by the two hydrogen bonds of the two hydroxyl groups. The vibrational analyses of the ground state conformers of all the compounds were done and their optimized geometry parameters were given.

  12. Exact ground-state phase diagrams for the spin-3/2 Blume-Emery-Griffiths model

    International Nuclear Information System (INIS)

    Canko, Osman; Keskin, Mustafa; Deviren, Bayram

    2008-01-01

    We have calculated the exact ground-state phase diagrams of the spin-3/2 Ising model using the method that was proposed and applied to the spin-1 Ising model by Dublenych (2005 Phys. Rev. B 71 012411). The calculated, exact ground-state phase diagrams on the diatomic and triangular lattices with the nearest-neighbor (NN) interaction have been presented in this paper. We have obtained seven and 15 topologically different ground-state phase diagrams for J>0 and J 0 and J<0, respectively, the conditions for the existence of uniform and intermediate phases have also been found

  13. Zero-Magnetic-Field Spin Splitting of Polaron's Ground State Energy Induced by Rashba Spin-Orbit Interaction

    International Nuclear Information System (INIS)

    Liu Jia; Xiao Jingling

    2006-01-01

    We study theoretically the ground state energy of a polaron near the interface of a polar-polar semiconductor by considering the Rashba spin-orbit (SO) coupling with the Lee-Low-Pines intermediate coupling method. Our numerical results show that the Rashba SO interaction originating from the inversion asymmetry in the heterostructure splits the ground state energy of the polaron. The electron areal density and vector dependence of the ratio of the SO interaction to the total ground state energy or other energy composition are obvious. One can see that even without any external magnetic field, the ground state energy can be split by the Rashba SO interaction, and this split is not a single but a complex one. Since the presents of the phonons, whose energy gives negative contribution to the polaron's, the spin-splitting states of the polaron are more stable than electron's.

  14. Coherence and entanglement in the ground state of a bosonic Josephson junction: From macroscopic Schroedinger cat states to separable Fock states

    International Nuclear Information System (INIS)

    Mazzarella, G.; Toigo, F.; Salasnich, L.; Parola, A.

    2011-01-01

    We consider a bosonic Josephson junction made of N ultracold and dilute atoms confined by a quasi-one-dimensional double-well potential within the two-site Bose-Hubbard model framework. The behavior of the system is investigated at zero temperature by varying the interatomic interaction from the strongly attractive regime to the repulsive one. We show that the ground state exhibits a crossover from a macroscopic Schroedinger-cat state to a separable Fock state through an atomic coherent regime. By diagonalizing the Bose-Hubbard Hamiltonian we characterize the emergence of the macroscopic cat states by calculating the Fisher information F, the coherence by means of the visibility α of the interference fringes in the momentum distribution, and the quantum correlations by using the entanglement entropy S. Both Fisher information and visibility are shown to be related to the ground-state energy by employing the Hellmann-Feynman theorem. This result, together with a perturbative calculation of the ground-state energy, allows simple analytical formulas for F and α to be obtained over a range of interactions, in excellent agreement with the exact diagonalization of the Bose-Hubbard Hamiltonian. In the attractive regime the entanglement entropy attains values very close to its upper limit for a specific interaction strength lying in the region where coherence is lost and self-trapping sets in.

  15. Ground-state and pairing-vibrational bands with equal quadrupole collectivity in 124Xe

    Science.gov (United States)

    Radich, A. J.; Garrett, P. E.; Allmond, J. M.; Andreoiu, C.; Ball, G. C.; Bianco, L.; Bildstein, V.; Chagnon-Lessard, S.; Cross, D. S.; Demand, G. A.; Diaz Varela, A.; Dunlop, R.; Finlay, P.; Garnsworthy, A. B.; Hackman, G.; Hadinia, B.; Jigmeddorj, B.; Laffoley, A. T.; Leach, K. G.; Michetti-Wilson, J.; Orce, J. N.; Rajabali, M. M.; Rand, E. T.; Starosta, K.; Sumithrarachchi, C. S.; Svensson, C. E.; Triambak, S.; Wang, Z. M.; Wood, J. L.; Wong, J.; Williams, S. J.; Yates, S. W.

    2015-04-01

    The nuclear structure of 124Xe has been investigated via measurements of the β+/EC decay of 124Cs with the 8 π γ -ray spectrometer at the TRIUMF-ISAC facility. The data collected have enabled branching ratio measurements of weak, low-energy transitions from highly excited states, and the 2+→0+ in-band transitions have been observed. Combining these results with those from a previous Coulomb excitation study, B (E 2 ;23+→02+) =78 (13 ) W.u. and B (E 2 ;24+→03+) =53 (12 ) W.u. were determined. The 03+ state, in particular, is interpreted as the main fragment of the proton-pairing vibrational band identified in a previous 122Te (3He,n )124Xe measurement, and has quadrupole collectivity equal to, within uncertainty, that of the ground-state band.

  16. A grounded theory of young tennis players use of music to manipulate emotional state.

    Science.gov (United States)

    Bishop, Daniel T; Karageorghis, Costas I; Loizou, Georgios

    2007-10-01

    The main objectives of this study were (a) to elucidate young tennis players' use of music to manipulate emotional states, and (b) to present a model grounded in present data to illustrate this phenomenon and to stimulate further research. Anecdotal evidence suggests that music listening is used regularly by elite athletes as a preperformance strategy, but only limited empirical evidence corroborates such use. Young tennis players (N = 14) were selected purposively for interview and diary data collection. Results indicated that participants consciously selected music to elicit various emotional states; frequently reported consequences of music listening included improved mood, increased arousal, and visual and auditory imagery. The choice of music tracks and the impact of music listening were mediated by a number of factors, including extramusical associations, inspirational lyrics, music properties, and desired emotional state. Implications for the future investigation of preperformance music are discussed.

  17. Carotenoid deactivation in an artificial light-harvesting complex via a vibrationally hot ground state

    International Nuclear Information System (INIS)

    Savolainen, Janne; Buckup, Tiago; Hauer, Juergen; Jafarpour, Aliakbar; Serrat, Carles; Motzkus, Marcus; Herek, Jennifer L.

    2009-01-01

    Ultrafast relaxation of a carotenoid in an artificial light-harvesting complex has been studied by transient absorption spectroscopy. The transient signal amplitudes at several wavelengths as well as the amplitudes of the underlying species associated spectra (SAS) are analysed for several excitation energies ranging over more than two orders of magnitude (10 nJ/pulse up to 3000 nJ/pulse). Our analysis shows that the contribution from the so-called S* signal on the long-wavelength side of the first allowed S 0 → S 2 transition has a markedly different excitation energy dependence and saturation behaviour than the electronic excited state S 1 . These observations are modelled and explained in terms of a two-photon excitation of a vibrationally hot ground state via an impulsive stimulated Raman scattering (ISRS). The experimental observations of the varying pulse energy dependencies of different excited state species are supported by an analysis based on a density-matrix formalism

  18. Ground-water recharge in the arid and semiarid southwestern United States

    Science.gov (United States)

    Stonestrom, David A.; Constantz, Jim; Ferré, Ty P.A.; Leake, Stanley A.

    2007-01-01

    Ground-water recharge in the arid and semiarid southwestern United States results from the complex interplay of climate, geology, and vegetation across widely ranging spatial and temporal scales. Present-day recharge tends to be narrowly focused in time and space. Widespread water-table declines accompanied agricultural development during the twentieth century, demonstrating that sustainable ground-water supplies are not guaranteed when part of the extracted resource represents paleorecharge. Climatic controls on ground-water recharge range from seasonal cycles of summer monsoonal and winter frontal storms to multimillennial cycles of glacial and interglacial periods. Precipitation patterns reflect global-scale interactions among the oceans, atmosphere, and continents. Large-scale climatic influences associated with El Niño and Pacific Decadal Oscillations strongly, but irregularly, control weather in the study area, so that year-to-year variations in precipitation and ground-water recharge are large and difficult to predict. Proxy data indicate geologically recent periods of naturally occurring multidecadal droughts unlike any in the modern instrumental record. Any anthropogenically induced climate change will likely reduce ground-water recharge through diminished snowpack at higher elevations. Future changes in El Niño and monsoonal patterns, both crucial to precipitation in the study area, are highly uncertain in current models. Current land-use modifications influence ground-water recharge through vegetation, irrigation, and impermeable area. High mountain ranges bounding the study area—the San Bernadino Mountains and Sierra Nevada to the west, and the Wasatch and southern Colorado Rocky Mountains to the east—provide external geologic controls on ground-water recharge. Internal geologic controls stem from tectonic processes that led to numerous, variably connected alluvial-filled basins, exposure of extensive Paleozoic aquifers in mountainous recharge

  19. Is the ground state of 5d4 double-perovskite Iridate Ba2YIrO6 magnetic or nonmagnetic?

    Science.gov (United States)

    Gong, Hoshin; Kim, Kyoo; Kim, Beom Hyun; Kim, Bongjae; Kim, Junwon; Min, B. I.

    2018-05-01

    We have investigated electronic structures and magnetic properties of double perovskite Iridate Ba2YIrO6 with 5d4 configuration, employing the exact diagonalization method for multi-site clusters. We have considered a many-body Hamiltonian for all d states (eg and t2g) including all relevant physical parameters such as the Coulomb correlation, spin-orbit coupling, crystal-field effect, and Hund coupling. We have found that the ground state of Ba2YIrO6 is nonmagnetic and that the Hund coupling plays an important role in the magnetic properties of the 5d4 systems, unlike the well-studied 5d5 systems.

  20. High Fidelity Preparation of a Single Atom in Its 2D Center of Mass Ground State

    Science.gov (United States)

    Sompet, Pimonpan; Fung, Yin Hsien; Schwartz, Eyal; Hunter, Matthew D. J.; Phrompao, Jindaratsamee; Andersen, Mikkel F.

    2017-04-01

    Complete control over quantum states of individual atoms is important for the study of the microscopic world. Here, we present a push button method for high fidelity preparation of a single 85Rb atom in the vibrational ground state of tightly focused optical tweezers. The method combines near-deterministic preparation of a single atom with magnetically-insensitive Raman sideband cooling. We achieve 2D cooling in the radial plane with a ground state population of 0.85, which provides a fidelity of 0.7 for the entire procedure (loading and cooling). The Raman beams couple two sublevels (| F = 3 , m = 0 〉 and | F = 2 , m = 0 〉) that are indifferent to magnetic noise to first order. This leads to long atomic coherence times, and allows us to implement the cooling in an environment where magnetic field fluctuations prohibit previously demonstrated variations. Additionally, we implement the trapping and manipulation of two atoms confined in separate dynamically reconfigurable optical tweezers, to study few-body dynamics.

  1. Ground-state energy of the interacting Bose gas in two dimensions: An explicit construction

    International Nuclear Information System (INIS)

    Beane, Silas R.

    2010-01-01

    The isotropic scattering phase shift is calculated for nonrelativistic bosons interacting at low energies via an arbitrary finite-range potential in d space-time dimensions. Scattering on a (d-1)-dimensional torus is then considered, and the eigenvalue equation relating the energy levels on the torus to the scattering phase shift is derived. With this technology in hand, and focusing on the case of two spatial dimensions, a perturbative expansion is developed for the ground-state energy of N identical bosons which interact via an arbitrary finite-range potential in a finite area. The leading nonuniversal effects due to range corrections and three-body forces are included. It is then shown that the thermodynamic limit of the ground-state energy in a finite area can be taken in closed form to obtain the energy per particle in the low-density expansion by explicitly summing the parts of the finite-area energy that diverge with powers of N. The leading and subleading finite-size corrections to the thermodynamic limit equation of state are also computed. Closed-form results--some well known, others perhaps not--for two-dimensional lattice sums are included in an Appendix.

  2. Ground beetles (Coleoptera, Carabidae) of the Hanford Nuclear Site in south-central Washington State.

    Science.gov (United States)

    Looney, Chris; Zack, Richard S; Labonte, James R

    2014-01-01

    Carabidae) collected from the Hanford Nuclear Reservation and Hanford National Monument (together the Hanford Site), which is located in south-central Washington State. The Site is a relatively undisturbed relict of the shrub-steppe habitat present throughout much of the western Columbia Basin before the westward expansion of the United States. Species, localities, months of capture, and capture method are reported for field work conducted between 1994 and 2002. Most species were collected using pitfall traps, although other capture methods were employed. Trapping results indicate the Hanford Site supports a diverse ground beetle community, with over 90% of the 92 species captured native to North America. Four species collected during the study period are newly recorded for Washington State: Bembidion diligens Casey, Calosoma obsoletum Say, Pseudaptinus rufulus (LeConte), and Stenolophus lineola (Fabricius). Based on these data, the Site maintains a diverse ground beetle fauna and, due to its size and diversity of habitats, is an important repository of shrub-steppe biodiversity.

  3. Structure and magnetic ground states of spin-orbit coupled compound alpha-RuCl3

    Science.gov (United States)

    Banerjee, Arnab; Bridges, Craig; Yan, Jiaqiang; Mandrus, David; Stone, Matthew; Aczel, Adam; Li, Ling; Yiu, Yuen; Lumsden, Mark; Chakoumakos, Bryan; Tennant, Alan; Nagler, Stephen

    2015-03-01

    The layered material alpha-RuCl3 is composed of stacks of weakly coupled honeycomb lattices of octahedrally coordinated Ru3 + ions. The Ru ion ground state has 5 d electrons in the low spin state, with spin-orbit coupling very strong compared to other terms in the single ion Hamiltonian. The material is therefore an excellent candidate for investigating possible Heisenberg-Kitaev physics. In addition, this compound is very amenable to investigation by neutron scattering to explore the magnetic ground state and excitations in detail. In this talk, we discuss the synthesis of phase-pure alpha-RuCl3 and the characterization of the magnetization, susceptibility, and heat-capacity. We also report neutron diffraction on both powder and single crystal alpha-RuCl3, identifying the low temperature magnetic order observed in the material. The results, when compared to theoretical calculations, shed light on the relative importance of Kitaev and Heisenberg terms in the Hamiltonian. The research is supported by the DOE BES Scientific User Facility Division.

  4. Quantum electrodynamics at strong electric fields. The ground state Lamb shift in hydrogenlike uranium

    Energy Technology Data Exchange (ETDEWEB)

    Gumberidze, A.; Stoehlker, T. [Gesellschaft fuer Schwerionenforschung mbH, Darmstadt (Germany)]|[Frankfurt Univ. (Germany). Inst. fuer Kernphysik; Banas, D. [Pedagogical Univ., Kielce (PL). Inst. of Phys.] [and others

    2005-05-01

    X-ray spectra following radiative recombination of free electrons with bare uranium ions (U{sup 92+}) were measured at the electron cooler of the ESR storage ring. The most intense lines observed in the spectra can be attributed to the characteristic Lyman ground-state transitions and to the recombination of free electrons into the K-shell of the ions. Our experiment was carried out by utilizing the deceleration technique which leads to a considerable reduction of the uncertainties associated with Doppler corrections. This, in combination with the 0 observation geometry, allowed us to determine the ground-state Lamb shift in hydrogen-like uranium (U{sup 91+}) from the observed X-ray lines with an accuracy of 1%. The present result is about 3 times more precise than the most accurate value available up to now and provides the most stringent test of bound-state quantum electrodynamics for one-electron systems in the strong-field regime. (orig.)

  5. Isospin mixing in the ground state of sup 5 sup 2 Mn

    CERN Document Server

    Schuurmans, P; Phalet, T; Severijns, N; Vereecke, B; Versyck, S

    2000-01-01

    The presence of isospin mixing into the ground state of sup 5 sup 2 Mn was studied via anisotropic positron emission from nuclei. With this method the isospin forbidden Fermi-component in the Gamow-Teller dominated beta decay was determined. It is shown that sample purity and the control of positron scattering is of vital importance. Comparison between theory and experiment shows that shell model calculations of the isospin mixing probability deviate by a factor three to seven from experiment. For more recent Hartree-Fock-RPA based calculations the difference is over two orders of magnitude.

  6. Ground State Solutions for a Class of Fractional Differential Equations with Dirichlet Boundary Value Condition

    Directory of Open Access Journals (Sweden)

    Zhigang Hu

    2014-01-01

    Full Text Available In this paper, we apply the method of the Nehari manifold to study the fractional differential equation (d/dt((1/2 0Dt-β(u′(t+(1/2 tDT-β(u′(t=  f(t,u(t, a.e. t∈[0,T], and u0=uT=0, where  0Dt-β, tDT-β are the left and right Riemann-Liouville fractional integrals of order 0≤β<1, respectively. We prove the existence of a ground state solution of the boundary value problem.

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

    International Nuclear Information System (INIS)

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

    2003-01-01

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

  8. Composite model approach to the 2He4 nucleus ground state

    International Nuclear Information System (INIS)

    Mehrotra, I.; Agarwal, B.K.

    1986-12-01

    Assuming that the nucleons are (πμ) composite systems the helium nucleus is compared to a molecule consisting of four hydrogen-like atoms where pions are like nuclei and muons are like electrons. Ground state energy of 2 He 4 nucleus has been estimated in the framework of valence-bond method. Good agreement with the experimental value can be obtained if it is assumed that μ + μ - coupling is 3% stronger than the μ ± μ ± coupling. (author). 11 refs, 1 tab

  9. Relativistic Quadrupole Polarizability for the Ground State of Hydrogen-Like Ions

    International Nuclear Information System (INIS)

    Zhang Yong-Hu; Zhang Xian-Zhou; Tang Li-Yan; Shi Ting-Yun; Mitroy Jim

    2012-01-01

    The static quadrupole polarizabilities for hydrogen-like ions from Z = 1 to Z = 100 in the 1S 1/2 ground state are calculated to high precision by solving the Dirac equation using the B-spline Galerkin method. The results are consistent with the expression of Kaneko [J. Phys. B 10 (1977) 3347] at low Z. The quadrupole oscillator strength sum Σ n f (2) gn is computed to be zero to a very high degree of precision. (atomic and molecular physics)

  10. Existence of a ground state for the confined hydrogen atom in non-relativistic QED

    International Nuclear Information System (INIS)

    Amour, Laurent; Faupin, Jeremy

    2008-01-01

    We consider a system of a hydrogen atom interacting with the quantized electromagnetic field. Instead of fixing the nucleus, we assume that the system is confined by its center of mass. This model is used in theoretical physics to explain the Lamb-Dicke effect. After a brief review of the literature, we explain how to verify some properly chosen binding conditions which lead to the existence of a ground state for our model, and for all values of the fine-structure constant

  11. Ground-state properties of a dilute homogeneous Bose gas of hard disks in two dimensions

    International Nuclear Information System (INIS)

    Mazzanti, F.; Polls, A.; Fabrocini, A.

    2005-01-01

    The energy and structure of a dilute hard-disks Bose gas are studied in the framework of a variational many-body approach based on a Jastrow correlated ground-state wave function. The asymptotic behaviors of the radial distribution function and the one-body density matrix are analyzed after solving the Euler equation obtained by a free minimization of the hypernetted chain energy functional. Our results show important deviations from those of the available low density expansions, already at gas parameter values x∼0.001. The condensate fraction in 2D is also computed and found generally lower than the 3D one at the same x

  12. Highly twisted 1,2:8,9-dibenzozethrenes: Synthesis, ground state, and physical properties

    KAUST Repository

    Sun, Zhe; Zheng, Bin; Hu, Pan; Huang, Kuo-Wei; Wu, Jishan

    2014-01-01

    Two soluble and stable 1,2:8,9-dibenzozethrene derivatives (3a,b) are synthesized through a palladium-catalyzed cyclodimerization reaction. X-ray crystallographic analysis shows that these molecules are highly twisted owing to congestion at the cove region. Broken-symmetry DFT calculations predict that they have a singlet biradical ground state with a smaller biradical character and a large singlet-triplet energy gap; these predictions are supported by NMR and electronic absorption measurements. They have small energy gaps and exhibit farred/near-infrared absorption/emission and amphoteric redox behaviors.

  13. Topological Invariants and Ground-State Wave functions of Topological Insulators on a Torus

    Directory of Open Access Journals (Sweden)

    Zhong Wang

    2014-01-01

    Full Text Available We define topological invariants in terms of the ground-state wave functions on a torus. This approach leads to precisely defined formulas for the Hall conductance in four dimensions and the topological magnetoelectric θ term in three dimensions, and their generalizations in higher dimensions. They are valid in the presence of arbitrary many-body interactions and disorder. These topological invariants systematically generalize the two-dimensional Niu-Thouless-Wu formula and will be useful in numerical calculations of disordered topological insulators and strongly correlated topological insulators, especially fractional topological insulators.

  14. Resonant Ion Pair Formation in Electron Collisions with Ground State Molecular Ions

    International Nuclear Information System (INIS)

    Zong, W.; Dunn, G.H.; Djuric, N.; Greene, C.H.; Neau, A.; Zong, W.; Larsson, M.; Al-Khalili, A.; Neau, A.; Derkatch, A.M.; Vikor, L.; Shi, W.; Rosen, S.; Le Padellec, A.; Danared, H.; Ugglas, M. af

    1999-01-01

    Resonant ion pair formation from collisions of electrons with ground state diatomic molecular ions has been observed and absolute cross sections measured. The cross section for HD + is characterized by an abrupt threshold at 1.9thinspthinspeV and 14 resolved peaks in the range of energies 0≤E≤14 eV . The dominant mechanism responsible for the structures appears to be resonant capture and stabilization, modified by two-channel quantum interference. Data on HF + show structure correlated with photoionization of HF and with dissociative recombination of electrons with this ion. copyright 1999 The American Physical Society

  15. Light-cone distribution amplitudes of the ground state bottom baryons in HQET

    Energy Technology Data Exchange (ETDEWEB)

    Ali, A.; Wang, W. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Hambrock, C. [Technische Univ. Dortmund (Germany); Parkhomenko, A.Ya. [P.G. Demidov Yaroslavl State Univ., Yaroslavl (Russian Federation)

    2012-12-15

    We provide the definition of the complete set of light-cone distribution amplitudes (LCDAs) for the ground state heavy bottom baryons with the spin-parities J{sup P}=1/2{sup +} and J{sup P}=3/2{sup +} in the heavy quark limit. We present the renormalization effects on the twist-2 light-cone distribution amplitudes and use the QCD sum rules to compute the moments of twist-2, twist-3, and twist-4 LCDAs. Simple models for the heavy baryon distribution amplitudes are analyzed with account of their scale dependence.

  16. The ground state energy of a bound polaron in the presence of a magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Zorkani, I [International Centre for Theoretical Physics, Trieste (Italy); Belhissi, R [Faculte des Sciences Dhar Mahraz, Fes (Morocco). Dept. de Physique

    1995-09-01

    A theoretical calculation for the ground state energy of a bound polaron as a function of the magnetic field is presented. The theory is based on a variational approach using a trial wave function proposed by Devreese et al. in the absence of the magnetic field. It was shown that his function is adequate for all electron - phonon coupling {alpha} and all parameter {gamma}{sub 0} which is the ratio between the L.O. phonon energy and the Colombian one. Analytical results are obtained in the weak coupling limit. (author). 27 refs, 4 figs, 1 tab.

  17. Positive ground state solutions to Schrodinger-Poisson systems with a negative non-local term

    Directory of Open Access Journals (Sweden)

    Yan-Ping Gao

    2015-04-01

    Full Text Available In this article, we study the Schrodinger-Poisson system $$\\displaylines{ -\\Delta u+u-\\lambda K(x\\phi(xu=a(x|u|^{p-1}u, \\quad x\\in\\mathbb{R}^3, \\cr -\\Delta\\phi=K(xu^{2},\\quad x\\in\\mathbb{R}^3, }$$ with $p\\in(1,5$. Assume that $a:\\mathbb{R}^3\\to \\mathbb{R^{+}}$ and $K:\\mathbb{R}^3\\to \\mathbb{R^{+}}$ are nonnegative functions and satisfy suitable assumptions, but not requiring any symmetry property on them, we prove the existence of a positive ground state solution resolved by the variational methods.

  18. Simulations of ground state fluctuations in mean-field Ising spin glasses

    International Nuclear Information System (INIS)

    Boettcher, Stefan

    2010-01-01

    The scaling of fluctuations in the distribution of ground state energies or costs with the system size N for Ising spin glasses is considered using an extensive set of simulations with the extremal optimization heuristic across a range of different models on sparse and dense graphs. These models exhibit very diverse behaviors, and an asymptotic extrapolation is often complicated by higher-order corrections in size. The clearest picture, in fact, emerges from the study of graph bipartitioning, a combinatorial optimization problem closely related to spin glasses. Asides from two-spin interactions with discrete bonds, we also consider problems with Gaussian bonds and three-spin interactions, which behave quite differently

  19. Ground state solutions for Choquard type equations with a singular potential

    Directory of Open Access Journals (Sweden)

    Tao Wang

    2017-02-01

    Full Text Available This article concerns the Choquard type equation $$ -\\Delta u+V(xu=\\Big(\\int_{\\mathbb{R}^N}\\frac{|u(y|^p}{|x-y|^{N-\\alpha}}dy\\Big |u|^{p-2}u,\\quad x\\in \\mathbb{R}^N, $$ where $N\\geq3$, $\\alpha\\in ((N-4_+,N$, $2\\leq p <(N+\\alpha/(N-2$ and V(x is a possibly singular potential and may be unbounded below. Applying a variant of the Lions' concentration-compactness principle, we prove the existence of ground state solution of the above equations.

  20. Highly twisted 1,2:8,9-dibenzozethrenes: Synthesis, ground state, and physical properties

    KAUST Repository

    Sun, Zhe

    2014-08-08

    Two soluble and stable 1,2:8,9-dibenzozethrene derivatives (3a,b) are synthesized through a palladium-catalyzed cyclodimerization reaction. X-ray crystallographic analysis shows that these molecules are highly twisted owing to congestion at the cove region. Broken-symmetry DFT calculations predict that they have a singlet biradical ground state with a smaller biradical character and a large singlet-triplet energy gap; these predictions are supported by NMR and electronic absorption measurements. They have small energy gaps and exhibit farred/near-infrared absorption/emission and amphoteric redox behaviors.

  1. Ground-State Band and Deformation of the Z = 102 Isotope N 254

    International Nuclear Information System (INIS)

    Reiter, P.; Khoo, T.L.; Lister, C.J.; Seweryniak, D.; Ahmad, I.; Alcorta, M.; Carpenter, M.P.; Cizewski, J.A.; Davids, C.N.; Gervais, G.; Greene, J.P.; Henning, W.F.; Janssens, R.V.; Lauritsen, T.; Siem, S.; Sonzogni, A.A.; Sullivan, D.; Uusitalo, J.; Wiedenhoever, I.; Amzal, N.; Butler, P.A.; Chewter, A.J.; Greenlees, P.T.; Herzberg, R.; Jones, G.D.; Cizewski, J.A.; Ding, K.Y.; Fotiades, N.; Fox, J.D.; Korten, W.; Leino, M.; Vetter, K.; Siem, S.

    1999-01-01

    The ground-state band of the Z=102 isotope 254 No has been identified up to spin 14, indicating that the nucleus is deformed. The deduced quadrupole deformation, β=0.27 , is in agreement with theoretical predictions. These observations confirm that the shell-correction energy responsible for the stability of transfermium nuclei is partly derived from deformation. The survival of 254 No up to spin 14 means that its fission barrier persists at least up to that spin. copyright 1999 The American Physical Society

  2. Fast Ground State Manipulation of Neutral Atoms in Microscopic Optical Traps

    International Nuclear Information System (INIS)

    Yavuz, D.D.; Kulatunga, P.B.; Urban, E.; Johnson, T.A.; Proite, N.; Henage, T.; Walker, T.G.; Saffman, M.

    2006-01-01

    We demonstrate Rabi flopping at MHz rates between ground hyperfine states of neutral 87 Rb atoms that are trapped in two micron sized optical traps. Using tightly focused laser beams we demonstrate high fidelity, site specific Rabi rotations with cross talk on neighboring sites separated by 8 μm at the level of 10 -3 . Ramsey spectroscopy is used to measure a dephasing time of 870 μs, which is ≅5000 times longer than the time for a π/2 pulse

  3. Configuration Management

    International Nuclear Information System (INIS)

    Morcos, A.; Taylor, H. S.

    1989-01-01

    This paper will briefly discuss the reason for and content of configuration management both for new plants and, when adapted, for older plants. It will then address three types of activities a utility may undertake as part of a nuclear CAM program and with which Sargent and Leyden has been actively involved. The first activity is a methodology for preparing design-basis documentation. The second is the identification of essential data required to be kept by the utility in support of the operation of a nuclear plant. The third activity is a computerized classification system of plant components, allowing ready identification of plant functional and physical characteristics. Plant configuration documentation describes plant components, the ways they arranged to interact, and the ways they are enabled to interact. Configuration management, on the other hand, is more than the control of such documentation. It is a dynamic process for ensuring that a plant configuration meets all relevant requirements for safety and economy, even while the configuration changes and even while the requirements change. Configuration management for a nuclear plant is so complex that it must be implemented in phases and modules. It takes advantage of and integrates existing programs. Managing complexity and streamlining the change process become important additional objectives of configuration management. The example activities fulfill essential goals of an overall CAM program: definition of design baseline, definition of essential plant data, and classification of plant components

  4. Ground States of Ultracold Spin-1 Atoms in a Deep Double-Well Optical Superlattice in a Weak Magnetic Field

    International Nuclear Information System (INIS)

    Zheng Gong-Ping; Qin Shuai-Feng; Wang Shou-Yang; Jian Wen-Tian

    2013-01-01

    The ground states of the ultracold spin-1 atoms trapped in a deep one-dimensional double-well optical superlattice in a weak magnetic field are obtained. It is shown that the ground-state diagrams of the reduced double-well model are remarkably different for the antiferromagnetic and ferromagnetic condensates. The transition between the singlet state and nematic state is observed for the antiferromagnetic interaction atoms, which can be realized by modulating the tunneling parameter or the quadratic Zeeman energy. An experiment to distinguish the different spin states is suggested. (general)

  5. Correlations of zero-entropy critical states in the XXZ model: integrability and Luttinger theory far from the ground state

    Directory of Open Access Journals (Sweden)

    R. Vlijm, I. S. Eliëns, J. -S. Caux

    2016-10-01

    Full Text Available Pumping a finite energy density into a quantum system typically leads to `melted' states characterized by exponentially-decaying correlations, as is the case for finite-temperature equilibrium situations. An important exception to this rule are states which, while being at high energy, maintain a low entropy. Such states can interestingly still display features of quantum criticality, especially in one dimension. Here, we consider high-energy states in anisotropic Heisenberg quantum spin chains obtained by splitting the ground state's magnon Fermi sea into separate pieces. Using methods based on integrability, we provide a detailed study of static and dynamical spin-spin correlations. These carry distinctive signatures of the Fermi sea splittings, which would be observable in eventual experimental realizations. Going further, we employ a multi-component Tomonaga-Luttinger model in order to predict the asymptotics of static correlations. For this effective field theory, we fix all universal exponents from energetics, and all non-universal correlation prefactors using finite-size scaling of matrix elements. The correlations obtained directly from integrability and those emerging from the Luttinger field theory description are shown to be in extremely good correspondence, as expected, for the large distance asymptotics, but surprisingly also for the short distance behavior. Finally, we discuss the description of dynamical correlations from a mobile impurity model, and clarify the relation of the effective field theory parameters to the Bethe Ansatz solution.

  6. Exact ground-state phase diagrams for the spin-3/2 Blume-Emery-Griffiths model

    Energy Technology Data Exchange (ETDEWEB)

    Canko, Osman; Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey); Deviren, Bayram [Institute of Science, Erciyes University, 38039 Kayseri (Turkey)], E-mail: keskin@erciyes.edu.tr

    2008-05-15

    We have calculated the exact ground-state phase diagrams of the spin-3/2 Ising model using the method that was proposed and applied to the spin-1 Ising model by Dublenych (2005 Phys. Rev. B 71 012411). The calculated, exact ground-state phase diagrams on the diatomic and triangular lattices with the nearest-neighbor (NN) interaction have been presented in this paper. We have obtained seven and 15 topologically different ground-state phase diagrams for J>0 and J<0, respectively, on the diatomic lattice and have found the conditions for the existence of uniform and intermediate or non-uniform phases. We have also constructed the exact ground-state phase diagrams of the model on the triangular lattice and found 20 and 59 fundamental phase diagrams for J>0 and J<0, respectively, the conditions for the existence of uniform and intermediate phases have also been found.

  7. Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory

    DEFF Research Database (Denmark)

    Olsen, Thomas; Thygesen, Kristian Sommer

    2014-01-01

    We demonstrate that ground-state energies approaching chemical accuracy can be obtained by combining the adiabatic-connection fluctuation-dissipation theorem with time-dependent densityfunctional theory. The key ingredient is a renormalization scheme, which eliminates the divergence...

  8. Spectroscopy of heavy nuclei by configuration mixing of symmetry restored mean-field states: shape coexistence in neutron-deficient Pb isotopes

    International Nuclear Information System (INIS)

    Bender, M.; Heenen, P.H.; Bonche, P.; Duguet, T.

    2003-01-01

    We study shape coexistence and low-energy excitation spectra in neutron-deficient Pb isotopes using configuration mixing of angular-momentum and particle-number projected self-consistent mean-field states. The same Skyrme interaction SLy6 is used everywhere in connection with a density-dependent zero-range pairing force. (orig.)

  9. State-to-state quantum dynamics of the F + HCl (vi = 0, ji = 0) → HF(vf, jf) + Cl reaction on the ground state potential energy surface.

    Science.gov (United States)

    Li, Anyang; Guo, Hua; Sun, Zhigang; Kłos, Jacek; Alexander, Millard H

    2013-10-07

    The state-to-state reaction dynamics of the title reaction is investigated on the ground electronic state potential energy surface using two quantum dynamical methods. The results obtained using the Chebyshev real wave packet method are in excellent agreement with those obtained using the time-independent method, except at low translational energies. It is shown that this exothermic hydrogen abstraction reaction is direct, resulting in a strong back-scattered bias in the product angular distribution. The HF product is highly excited internally. Agreement with available experimental data is only qualitative. We discuss several possible causes of disagreement with experiment.

  10. Chunking Strategy as a Tool for Teaching Electron Configuration

    Science.gov (United States)

    Adhikary, Chandan; Sana, Sibananda; Chattopadhyay, K. N.

    2015-01-01

    Chunk-based strategy and mnemonics have been developed to write ground state electron configurations of elements, which is a routine exercise for the higher secondary (pre-university) level general chemistry students. To assimilate a better understanding of the nature of chemical reactions, an adequate knowledge of the periodic table of elements…

  11. Calculation of the ground and excited states of the Ne2 molecule by the variational cellular method

    International Nuclear Information System (INIS)

    Dias, A.M.; Rosato, A.

    1981-07-01

    The potential curves for the ground state 1 Σ + sub(g) and for the first singlet excited state 1 Σ + sub (u) of the Ne 2 molecule are determined by the Variational Cellular Method. From these curves some spectroscopical constants are obtained. Ionization energies of the excited state 1 Σ + sub (u) are calculated. (Author) [pt

  12. Convergence of Ground and Excited State Properties of Divacancy Defects in 4H-SiC with Computational Cell Size

    Science.gov (United States)

    2018-03-01

    SiC with Computational Cell Size by Ariana Beste and DeCarlos E Taylor Approved for public release; distribution is unlimited...Laboratory Convergence of Ground and Excited State Properties of Divacancy Defects in 4H-SiC with Computational Cell Size by Ariana Beste...Ground and Excited State Properties of Divacancy Defects in 4H-SiC with Computational Cell Size 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM

  13. State-selective electron capture in collisions of ground and metastable O2+ ions with H(1s)

    International Nuclear Information System (INIS)

    Cabello, C N; Errea, L F; Fernandez, L; Mendez, L; Macias, A; Rabadan, I; Riera, A

    2003-01-01

    An ab initio calculation of the electron capture cross sections for collisions of ground and metastable states of O 2+ with H(1s) is presented. For impact energies between 0.125 and 3.4 keV amu -1 , we find good agreement between the cross sections from the ground state ion with the mixed beam experimental data of Phaneuf et al (Phaneuf A, Alvarez I, Meyer F W and Crandall D H 1982 Phys. Rev. A 26 1892)

  14. Systematics of ground state multiplets of atomic nuclei in the delta-interaction approach

    Energy Technology Data Exchange (ETDEWEB)

    Imasheva, L. T.; Ishkhanov, B. S.; Stepanov, M. E., E-mail: stepanov@depni.sinp.msu.ru [Moscow State University, Faculty of Physics (Russian Federation); Tretyakova, T. Yu. [Moscow State University, Skobeltsyn Institute of Nuclear Physics (Russian Federation)

    2015-12-15

    Pairing forces between nucleons in an atomic nucleus strongly influence its structure. One of the manifestations of pair interaction is the ground state multiplet (GSM) formation in the spectrum of low-lying excited states of even–even nuclei. The value of GSM splitting is determined by the value of pair interaction of nucleons; for each isotope, it can be estimated on the basis of experimental nuclear masses. The quality of this estimate is characterized by the degree of reproduction of GSM levels in the nucleus. The GSM systematics in even–even nuclei with a pair of identical nucleons in addition to the filled nuclear core is considered on the basis of delta interaction.

  15. Electronic and structural ground state of heavy alkali metals at high pressure

    Science.gov (United States)

    Fabbris, G.; Lim, J.; Veiga, L. S. I.; Haskel, D.; Schilling, J. S.

    2015-02-01

    Alkali metals display unexpected properties at high pressure, including emergence of low-symmetry crystal structures, which appear to occur due to enhanced electronic correlations among the otherwise nearly free conduction electrons. We investigate the high-pressure electronic and structural ground state of K, Rb, and Cs using x-ray absorption spectroscopy and x-ray diffraction measurements together with a b i n i t i o theoretical calculations. The sequence of phase transitions under pressure observed at low temperature is similar in all three heavy alkalis except for the absence of the o C 84 phase in Cs. Both the experimental and theoretical results point to pressure-enhanced localization of the valence electrons characterized by pseudogap formation near the Fermi level and strong s p d hybridization. Although the crystal structures predicted to host magnetic order in K are not observed, the localization process appears to drive these alkalis closer to a strongly correlated electron state.

  16. Effects of ground state correlations on the structure of odd-mass spherical nuclei

    International Nuclear Information System (INIS)

    Mishev, S.; Voronov, V. V.

    2008-01-01

    It is well known that the Pauli principle plays a substantial role at low energies because the quasiparticle and phonon operators, used to describe them, are built of fermions and as a consequence they are not ideal bosons. The correct treatment of this problem requires calculation of the exact commutators between the quasiparticle and phonon operators and in this way to take into account the Pauli principle corrections. In addition to the correlations due to the quasiparticle interaction in the ground-state influence the single-particle fragmentation as well. In this article, we generalize the basic equations of the quasiparticle-phonon nuclear model to account for both effects mentioned above. As an illustration of our approach, calculations of the structure of the low-lying states in the odd-mass nuclei 131-137 Ba have been performed

  17. Ground state and elementary excitations of a model valence-fluctuation system

    International Nuclear Information System (INIS)

    Brandow, B.H.

    1979-01-01

    The nature of the valence fluctuation problem is described, and motivations are given for an Anderson-lattice model Hamiltonian. A simple trial wave function is posed for the ground state, and the variational problem is solved. This demonstrates clearly that there is no Kondo-like divergence; the present concentrated Kondo problem is thus more simple mathematically than the sngle-impurity problem. Elementary excitations are studies by the Green's function techniques of Zubarev and Hubbard. Quenching of local moments and a large specific heat are found at low temperatures. The quasi-particle spectrum exhibits a gap, but epsilon/sub F/ does not lie in this gap. The insulation-like feature of SmB 6 , SmS, and TmSe at very low temperatures is explained in terms of a strongly reduced mobility for states near the gap, and reasons are given why this feature is not observed in other valence-fluctuation compounds. 73 references

  18. Does the ground-state resonance of 10Li overlap neutron threshold

    International Nuclear Information System (INIS)

    McVoy, K.W.; Van Isacker, P.

    1994-01-01

    Recent measurements suggest that the ground state of 10 Li is a resonance which may well be wide enough to overlap the (n + 9 Li) threshold. In this context we recall some of the curious properties of resonances located near threshold and entered from a non-decay channel, including their asymmetry and the fact that the peak observed in the cross section occurs at neither the R-matrix nor the S-matrix energy, but rather between the two. Because of these and other complications, it does not seem likely that either the l-value of the resonance or the energy of the corresponding state can accurately be determined form the shape of the resonance peak alone. (authors). 5 refs., 4 figs., 2 tabs

  19. Carboxamide Spleen Tyrosine Kinase (Syk) Inhibitors: Leveraging Ground State Interactions To Accelerate Optimization

    Energy Technology Data Exchange (ETDEWEB)

    Ellis, J. Michael; Altman, Michael D.; Cash, Brandon; Haidle, Andrew M.; Kubiak, Rachel L.; Maddess, Matthew L.; Yan, Youwei; Northrup, Alan B. (Merck)

    2016-12-08

    Optimization of a series of highly potent and kinome selective carbon-linked carboxamide spleen tyrosine kinase (Syk) inhibitors with favorable drug-like properties is described. A pervasive Ames liability in an analogous nitrogen-linked carboxamide series was obviated by replacement with a carbon-linked moiety. Initial efforts lacked on-target potency, likely due to strain induced between the hinge binding amide and solvent front heterocycle. Consideration of ground state and bound state energetics allowed rapid realization of improved solvent front substituents affording subnanomolar Syk potency and high kinome selectivity. These molecules were also devoid of mutagenicity risk as assessed via the Ames test using the TA97a Salmonella strain.

  20. Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model.

    Science.gov (United States)

    Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo

    2012-11-13

    The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.

  1. Ground-state and dynamical properties of two-dimensional dipolar Fermi liquids

    International Nuclear Information System (INIS)

    Abedinpour, Saeed H.; Asgari, Reza; Tanatar, B.; Polini, Marco

    2014-01-01

    We study the ground-state properties of a two-dimensional spin-polarized fluid of dipolar fermions within the Euler–Lagrange Fermi-hypernetted-chain approximation. Our method is based on the solution of a scattering Schrödinger equation for the “pair amplitude” √(g(r)), where g(r) is the pair distribution function. A key ingredient in our theory is the effective pair potential, which includes a bosonic term from Jastrow–Feenberg correlations and a fermionic contribution from kinetic energy and exchange, which is tailored to reproduce the Hartree–Fock limit at weak coupling. Very good agreement with recent results based on quantum Monte Carlo simulations is achieved over a wide range of coupling constants up to the liquid-to-crystal quantum phase transition. Using the fluctuation–dissipation theorem and a static approximation for the effective inter-particle interactions, we calculate the dynamical density–density response function, and furthermore demonstrate that an undamped zero-sound mode exists for any value of the interaction strength, down to infinitesimally weak couplings. -- Highlights: •We have studied the ground state properties of a strongly correlated two-dimensional fluid of dipolar fermions. •We have calculated the effective inter-particle interaction and the dynamical density–density response function. •We have shown that an undamped zero sound mode exists at any value of the interaction strength

  2. Hartree–Fock many-body perturbation theory for nuclear ground-states

    Directory of Open Access Journals (Sweden)

    Alexander Tichai

    2016-05-01

    Full Text Available We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree–Fock solution for the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to the divergent MBPT series obtained with a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation is not feasible, we perform third-order calculations and compare to advanced ab initio coupled-cluster results for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into the tin isotopic chain in excellent agreement with the best available coupled-cluster calculations at a fraction of the computational cost.

  3. Hartree–Fock many-body perturbation theory for nuclear ground-states

    Energy Technology Data Exchange (ETDEWEB)

    Tichai, Alexander, E-mail: alexander.tichai@physik.tu-darmstadt.de [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany); Langhammer, Joachim [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany); Binder, Sven [Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996 (United States); Physics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Roth, Robert, E-mail: robert.roth@physik.tu-darmstadt.de [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany)

    2016-05-10

    We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT) as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree–Fock solution for the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to the divergent MBPT series obtained with a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation is not feasible, we perform third-order calculations and compare to advanced ab initio coupled-cluster results for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into the tin isotopic chain in excellent agreement with the best available coupled-cluster calculations at a fraction of the computational cost.

  4. Electron pumping of the ground state of 21Ne. Transfers and multiple diffusion processes

    International Nuclear Information System (INIS)

    Stoeckel, F.; Lombardi, M.

    1978-01-01

    The electron-pumping process of the ground state of 21 Ne has been studied. It is demonstrated how in a neon cell at a pressure of 10 -4 to 10 -2 torr, a high frequency discharge can create a nuclear spin alignment in the fundamental level (I=3/2) when the excited levels are themselves aligned. The nuclear alignment is observed by monitoring the change of the linear polarization of several optical transitions during the magnetic resonance of the fundamental level. Various transfers of the alignments are investigated and a detailed study of the influence of the multiple diffusion is carried out. The multiple diffusion produces a depolarization and a relaxation of the nuclear spin. A theoretical calculation has been made for a two-level system with a J=1 radiative level and a J=0 ground state. Experimentally a relaxation time of the nuclear alignment varying from 37 ms to 240 ms is observed when the neon pressure decreases from 10 -2 to 10 -4 torr [fr

  5. Climate-driven ground-level ozone extreme in the fall over the Southeast United States.

    Science.gov (United States)

    Zhang, Yuzhong; Wang, Yuhang

    2016-09-06

    Ground-level ozone is adverse to human and vegetation health. High ground-level ozone concentrations usually occur over the United States in the summer, often referred to as the ozone season. However, observed monthly mean ozone concentrations in the southeastern United States were higher in October than July in 2010. The October ozone average in 2010 reached that of July in the past three decades (1980-2010). Our analysis shows that this extreme October ozone in 2010 over the Southeast is due in part to a dry and warm weather condition, which enhances photochemical production, air stagnation, and fire emissions. Observational evidence and modeling analysis also indicate that another significant contributor is enhanced emissions of biogenic isoprene, a major ozone precursor, from water-stressed plants under a dry and warm condition. The latter finding is corroborated by recent laboratory and field studies. This climate-induced biogenic control also explains the puzzling fact that the two extremes of high October ozone both occurred in the 2000s when anthropogenic emissions were lower than the 1980s and 1990s, in contrast to the observed decreasing trend of July ozone in the region. The occurrences of a drying and warming fall, projected by climate models, will likely lead to more active photochemistry, enhanced biogenic isoprene and fire emissions, an extension of the ozone season from summer to fall, and an increase of secondary organic aerosols in the Southeast, posing challenges to regional air quality management.

  6. The magnetic ground state and relationship to Kitaev physics in α-RuCl3

    Science.gov (United States)

    Banerjee, Arnab

    The 2D Kitaev candidate alpha-RuCl3 consists of stacked honeycomb layers weakly coupled by Van der Waals interactions. Here we report the measurements of bulk properties and neutron diffraction in both powder and single crystal samples. Our results show that the full three dimensional magnetic ground state is highly pliable with at least two dominant phases corresponding to two different out-of-plane magnetic orders. They have different Neel temperatures dependent on the stacking of the 2D layers, such as a broad magnetic transition at TN = 14 K as observed in phase-pure powder samples, or a sharp magnetic transition at a lower TN = 7 K as observed in homogeneous single crystals with no evidence for stacking faults. The magnetic refinements of the neutron scattering data will be discussed, which in all cases shows the in-plane magnetic ground state is the zigzag phase common in Kitaev related materials including the honeycomb lattice Iridates. Inelastic neutron scattering in all cases shows that this material consistently exhibit strong two-dimensional magnetic fluctuations leading to a break-down of the classical spin-wave picture. Work performed at ORNL is supported by U.S. Dept. of Energy, Office of Basic Energy Sciences and Office of User Facilities Division.

  7. Electron momentum spectroscopy of dimethyl ether taking account of nuclear dynamics in the electronic ground state

    International Nuclear Information System (INIS)

    Morini, Filippo; Deleuze, Michael Simon; Watanabe, Noboru; Kojima, Masataka; Takahashi, Masahiko

    2015-01-01

    The influence of nuclear dynamics in the electronic ground state on the (e,2e) momentum profiles of dimethyl ether has been analyzed using the harmonic analytical quantum mechanical and Born-Oppenheimer molecular dynamics approaches. In spite of fundamental methodological differences, results obtained with both approaches consistently demonstrate that molecular vibrations in the electronic ground state have a most appreciable influence on the momentum profiles associated to the 2b 1 , 6a 1 , 4b 2 , and 1a 2 orbitals. Taking this influence into account considerably improves the agreement between theoretical and newly obtained experimental momentum profiles, with improved statistical accuracy. Both approaches point out in particular the most appreciable role which is played by a few specific molecular vibrations of A 1 , B 1 , and B 2 symmetries, which correspond to C–H stretching and H–C–H bending modes. In line with the Herzberg-Teller principle, the influence of these molecular vibrations on the computed momentum profiles can be unraveled from considerations on the symmetry characteristics of orbitals and their energy spacing

  8. Computational rationalization for the observed ground-state multiplicities of fluorinated acylnitrenes.

    Science.gov (United States)

    Sherman, Matthew P; Jenks, William S

    2014-10-03

    Computational methods are used to investigate the mechanism by which fluorination of acetylnitrene reduces the stabilization of the singlet configuration. ΔEST is made more positive (favoring the triplet state) by 1.9, 1.3, and 0.7 kcal/mol by the addition of the first, second, and third fluorine, respectively, at the CR-CC(2,3)/6-311(3df,2p)//B3LYP/6-31G(d,p) level of theory. Smaller effects observed with substitution of β-fluorines in propanoylnitrene derivatives and examination of molecular geometries and orbitals demonstrate that the effect is due to inductive electron withdrawal by the fluorines, rather than hyperconjugation.

  9. Quantum communication for satellite-to-ground networks with partially entangled states

    International Nuclear Information System (INIS)

    Chen Na; Quan Dong-Xiao; Pei Chang-Xing; Yang-Hong

    2015-01-01

    To realize practical wide-area quantum communication, a satellite-to-ground network with partially entangled states is developed in this paper. For efficiency and security reasons, the existing method of quantum communication in distributed wireless quantum networks with partially entangled states cannot be applied directly to the proposed quantum network. Based on this point, an efficient and secure quantum communication scheme with partially entangled states is presented. In our scheme, the source node performs teleportation only after an end-to-end entangled state has been established by entanglement swapping with partially entangled states. Thus, the security of quantum communication is guaranteed. The destination node recovers the transmitted quantum bit with the help of an auxiliary quantum bit and specially defined unitary matrices. Detailed calculations and simulation analyses show that the probability of successfully transferring a quantum bit in the presented scheme is high. In addition, the auxiliary quantum bit provides a heralded mechanism for successful communication. Based on the critical components that are presented in this article an efficient, secure, and practical wide-area quantum communication can be achieved. (paper)

  10. CONFIGURATION GENERATOR MODEL

    International Nuclear Information System (INIS)

    Alsaed, A.

    2004-01-01

    ''The Disposal Criticality Analysis Methodology Topical Report'' prescribes an approach to the methodology for performing postclosure criticality analyses within the monitored geologic repository at Yucca Mountain, Nevada. An essential component of the methodology is the ''Configuration Generator Model for In-Package Criticality'' that provides a tool to evaluate the probabilities of degraded configurations achieving a critical state. The configuration generator model is a risk-informed, performance-based process for evaluating the criticality potential of degraded configurations in the monitored geologic repository. The method uses event tree methods to define configuration classes derived from criticality scenarios and to identify configuration class characteristics (parameters, ranges, etc.). The probabilities of achieving the various configuration classes are derived in part from probability density functions for degradation parameters. The NRC has issued ''Safety Evaluation Report for Disposal Criticality Analysis Methodology Topical Report, Revision 0''. That report contained 28 open items that required resolution through additional documentation. Of the 28 open items, numbers 5, 6, 9, 10, 18, and 19 were concerned with a previously proposed software approach to the configuration generator methodology and, in particular, the k eff regression analysis associated with the methodology. However, the use of a k eff regression analysis is not part of the current configuration generator methodology and, thus, the referenced open items are no longer considered applicable and will not be further addressed

  11. Charge-transfer cross sections in collisions of ground-state Ca and H+

    Science.gov (United States)

    Dutta, C. M.; Oubre, C.; Nordlander, P.; Kimura, M.; Dalgarno, A.

    2006-03-01

    We have investigated collisions of Ca(4s2) with H+ in the energy range of 200eV/u-10keV/u using the semiclassical molecular-orbital close-coupling (MOCC) method with 18 coupled molecular states ( 11Σ+1 and seven Π+1 states) to determine charge-transfer cross sections. Except for the incoming channel 6Σ+1 , the molecular states all correspond to charge-transfer channels. Inclusion of Ca2+-H- is crucial in the configuration-interaction calculation for generating the molecular wave functions and potentials. Because of the Coulomb attraction, the state separating to Ca2+-H- creates many avoided crossings, even though at infinite separation it lies energetically above all other states that we included. Because of the avoided crossings between the incoming channel 6Σ+1 and the energetically close charge-transfer channel 7Σ+1 the charge-transfer interaction occurs at long range. This makes calculations of charge-transfer cross sections by the MOCC method very challenging. The total charge-transfer cross sections increase monotonically from 3.4×10-15cm2 at 200eV/u to 4.5×10-15cm2 at 10keV/u . Charge transfer occurs mostly to the excited Ca+(5p) state in the entire energy range, which is the sum of the charge transfer to 7Σ+1 and 4Π+1 . It accounts for ˜47% of the total charge transfer cross sections at 200eV/u . However, as the energy increases, transfer to Ca+(4d) increases, and at 10keV/u the charge-transfer cross sections for Ca+(5p) and Ca+(4d) become comparable, each giving ˜38% of the total cross section.

  12. Charge-transfer cross sections in collisions of ground-state Ca and H+

    International Nuclear Information System (INIS)

    Dutta, C. M.; Oubre, C.; Nordlander, P.; Kimura, M.; Dalgarno, A.

    2006-01-01

    We have investigated collisions of Ca(4s 2 ) with H + in the energy range of 200 eV/u-10 keV/u using the semiclassical molecular-orbital close-coupling (MOCC) method with 18 coupled molecular states (11 1 Σ + and seven 1 Π + states) to determine charge-transfer cross sections. Except for the incoming channel 6 1 Σ + , the molecular states all correspond to charge-transfer channels. Inclusion of Ca 2+ -H - is crucial in the configuration-interaction calculation for generating the molecular wave functions and potentials. Because of the Coulomb attraction, the state separating to Ca 2+ -H - creates many avoided crossings, even though at infinite separation it lies energetically above all other states that we included. Because of the avoided crossings between the incoming channel 6 1 Σ + and the energetically close charge-transfer channel 7 1 Σ + the charge-transfer interaction occurs at long range. This makes calculations of charge-transfer cross sections by the MOCC method very challenging. The total charge-transfer cross sections increase monotonically from 3.4x10 -15 cm 2 at 200 eV/u to 4.5x10 -15 cm 2 at 10 keV/u. Charge transfer occurs mostly to the excited Ca + (5p) state in the entire energy range, which is the sum of the charge transfer to 7 1 Σ + and 4 1 Π + . It accounts for ∼47% of the total charge transfer cross sections at 200 eV/u. However, as the energy increases, transfer to Ca + (4d) increases, and at 10 keV/u the charge-transfer cross sections for Ca + (5p) and Ca + (4d) become comparable, each giving ∼38% of the total cross section

  13. Lifetime measurements of the first 2+ states in 104,106Zr: Evolution of ground-state deformations

    Directory of Open Access Journals (Sweden)

    F. Browne

    2015-11-01

    Full Text Available The first fast-timing measurements from nuclides produced via the in-flight fission mechanism are reported. The lifetimes of the first 2+ states in 104,106Zr nuclei have been measured via β-delayed γ-ray timing of stopped radioactive isotope beams. An improved precision for the lifetime of the 21+ state in 104Zr was obtained, τ(21+=2.90−20+25 ns, as well as a first measurement of the 21+ state in 106Zr, τ(21+=2.60−15+20 ns, with corresponding reduced transition probabilities of B(E2;21+→0g.s.+=0.39(2 e2b2 and 0.31(1 e2b2, respectively. Comparisons of the extracted ground-state deformations, β2=0.39(1 (104Zr and β2=0.36(1 (106Zr with model calculations indicate a persistence of prolate deformation. The data show that 104Zr is the most deformed of the neutron-rich Zr isotopes measured so far.

  14. Scattering Properties of Ground-State 23Na Vapor Using Generalized Scattering Theory

    Science.gov (United States)

    Al-Harazneh, A. A.; Sandouqa, A. S.; Joudeh, B. R.; Ghassib, H. B.

    2018-04-01

    The scattering properties of ground-state 23Na vapor are investigated within the framework of the Galitskii-Migdal-Feynman formalism. Viewed as a generalized scattering theory, this formalism is used to calculate the medium phase shifts. The scattering properties of the system—the total, viscosity, spin-exchange, and average cross sections—are then computed using these phase shifts according to standard recipes. The total cross section is found to exhibit the Ramsauer-Townsend effect as well as resonance peaks. These peaks are caused by the large difference between the potentials for electronic spin-singlet and spin-triplet states. They represent quasi-bound states in the system. The results obtained for the complex spin-exchange cross sections are particularly highlighted because of their importance in the spectroscopy of the Na2 dimer. So are the results for the scattering lengths pertaining to both singlet and triplet states. Wherever possible, comparison is made with other published results.

  15. High-field magnetoconductance in La-Sr manganites of FM and AFM ground states

    Science.gov (United States)

    Jirák, Zdeněk; Kaman, Ondřej; Knížek, Karel; Levinský, Petr; Míšek, Martin; Veverka, Pavel; Hejtmánek, Jiří

    2018-06-01

    Large-grain La1-xSrxMnO3 ceramic samples of compositions x = 0.45 and 0.55, representing the ferromagnetic (FM) and A-type antiferromagnetic (AFM) ground states, were produced via classical sintering at 1500 °C of cold-pressed sol-gel prepared single-phase nanoparticles. Using the same precursors, nanogranular forms of both manganite ceramics were prepared by fast spark plasma sintering at low temperature of 900 °C, which limits the growth of crystal grains. The magnetotransport of both the bulk and nanogranular forms was investigated in a broad range of magnetic fields up to 130 kOe and analyzed on the basis of detailed magnetic measurements. Both the large-grain and nanogranular systems with x = 0.45, possessing a pure FM state with similar Curie tempereature TC ≈ 345 K), show nearly the same conductivity enhancement in external fields when expressed relatively to the zero-field values. This positive magnetoconductance (MC) can be separated into two terms: (i) the hysteretic low-field MC that reflects the field-induced orientation of magnetic moments of individual grains, and (ii) the high-field MC that depends linearly on external field. In the case of large-grain ceramics with x = 0.55, a partially ordered FM state formed below TC = 264 K is replaced by pure A-type AFM ground state below 204 K. This A-type AFM state is characterized by positive magnetoconductance that is essentially of quadratic dependence on external field in the investigated range up to 130 kOe. On contrary, the nanogranular product with x = 0.55 exhibits a mixed FM/AFM state at low temperatures, and, as a consequence, its magnetotransport combines the features of FM and A-type AFM systems, in which the quadratic term is much enhanced and clearly dominates at high fields. For interpretation of observed behaviors, the theory of grain-boundary tunneling is revisited.

  16. Decadal-scale changes of pesticides in ground water of the United States, 1993-2003

    Science.gov (United States)

    Bexfield, L.M.

    2008-01-01

    Pesticide data for ground water sampled across the United States between 1993-1995 and 2001-2003 by the U.S. Geological Survey National Water-Quality Assessment Program were evaluated for trends in detection frequency and concentration. The data analysis evaluated samples collected from a total of 362 wells located in 12 local well networks characterizing shallow ground water in agricultural areas and six local well networks characterizing the drinking water resource in areas of variable land use. Each well network was sampled once during 1993-1995 and once during 2001-2003. The networks provide an overview of conditions across a wide range of hydrogeologic settings and in major agricultural areas that vary in dominant crop type and pesticide use. Of about 80 pesticide compounds analyzed, only six compounds were detected in ground water from at least 10 wells during both sampling events. These compounds were the triazine herbicides atrazine, simazine, and prometon; the acetanilide herbicide metolachlor; the urea herbicide tebuthiuron; and an atrazine degradate, deethylatrazine (DEA). Observed concentrations of these compounds generally were spikes. In wells yielding detectable concentrations of atrazine, DEA, and prometon, concentrations were significantly lower (?? = 0.1) in 2001-2003 than in 1993-1995, whereas detection frequency of these compounds did not change significantly. Trends in atrazine concentrations at shallow wells in agricultural areas were found to be consistent overall with recent atrazine use data. Copyright ?? 2008 by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America. All rights reserved.

  17. Solid state magnetic field sensors for micro unattended ground networks using spin dependent tunneling

    Science.gov (United States)

    Tondra, Mark; Nordman, Catherine A.; Lange, Erik H.; Reed, Daniel; Jander, Albrect; Akou, Seraphin; Daughton, James

    2001-09-01

    Micro Unattended Ground Sensor Networks will likely employ magnetic sensors, primarily for discrimination of objects as opposed to initial detection. These magnetic sensors, then, must fit within very small cost, size, and power budgets to be compatible with the envisioned sensor suites. Also, a high degree of sensitivity is required to minimize the number of sensor cells required to survey a given area in the field. Solid state magnetoresistive sensors, with their low cost, small size, and ease of integration, are excellent candidates for these applications assuming that their power and sensitivity performance are acceptable. SDT devices have been fabricated into prototype magnetic field sensors suitable for use in micro unattended ground sensor networks. They are housed in tiny SOIC 8-pin packages and mounted on a circuit board with required voltage regulation, signal amplification and conditioning, and sensor control and communications functions. The best sensitivity results to date are 289 pT/rt. Hz at 1 Hz, and and 7 pT/rt. Hz at f > 10 kHz. Expected near term improvements in performance would bring these levels to approximately 10 pT/rt Hz at 1 Hz and approximately 1 pT/rt. Hz at > 1 kHz.

  18. Ground Motion Prediction Equations for the Central and Eastern United States

    Science.gov (United States)

    Seber, D.; Graizer, V.

    2015-12-01

    New ground motion prediction equations (GMPE) G15 model for the Central and Eastern United States (CEUS) is presented. It is based on the modular filter based approach developed by Graizer and Kalkan (2007, 2009) for active tectonic environment in the Western US (WUS). The G15 model is based on the NGA-East database for the horizontal peak ground acceleration and 5%-damped pseudo spectral acceleration RotD50 component (Goulet et al., 2014). In contrast to active tectonic environment the database for the CEUS is not sufficient for creating purely empirical GMPE covering the range of magnitudes and distances required for seismic hazard assessments. Recordings in NGA-East database are sparse and cover mostly range of Mindustry (Vs=2800 m/s). The number of model predictors is limited to a few measurable parameters: moment magnitude M, closest distance to fault rupture plane R, average shear-wave velocity in the upper 30 m of the geological profile VS30, and anelastic attenuation factor Q0. Incorporating anelastic attenuation Q0 as an input parameter allows adjustments based on the regional crustal properties. The model covers the range of magnitudes 4.010 Hz) and is within the range of other models for frequencies lower than 2.5 Hz

  19. [The sanitary and hygienic state of solid garbage burial grounds in the stages of a life cycle].

    Science.gov (United States)

    Zomarev, A M; Vaĭsman, Ia I; Zaĭtseva, T A; Glushankova, I S

    2010-01-01

    The purpose of the study was to assess the sanitary-and-hygienic state of solid garbage (SG) burial grounds in the Perm Territory in different stage of a life cycle. This paper presents the results of the study of deposited waste, forming dump soil, and SG ground emissions by general sanitary and sanitary-microbiological parameters and their effect on environmental objects. The performed studies of the sanitary-and-hygienic situation on some grounds of the Perm Territory suggest that there is a need for setting up a system for sanitary-and-monitoring of SG ground and for elaborating engineering, organizational, and prophylactic measures to assure the sanitary-and-hygienic safety of objects and to control the quality and quantity of waste to be buried and the currents of emissions (ground body degassing, filtrating sewage drainage and purification).

  20. Analysis spectral shapes from California and central United States ground motion

    International Nuclear Information System (INIS)

    1994-01-01

    The objective of this study is to analyze the spectral shapes from earthquake records with magnitudes and distances comparable to those that dominate seismic hazard at Oak Ridge, in order to provide guidance for the selection of site-specific design-spectrum shapes for use in Oak Ridge. The authors rely heavily on California records because the number of relevant records from the central and eastern United States (CEUS) is not large enough for drawing statistically significant conclusions. They focus on the 0.5 to 10-Hz frequency range for two reasons: (1) this is the frequency range of most engineering interest, and (2) they avoid the effect of well-known differences in the high-frequency energy content between California and CEUS ground motions

  1. Classical ground states of Heisenberg and X Y antiferromagnets on the windmill lattice

    Science.gov (United States)

    Jeevanesan, Bhilahari; Orth, Peter P.

    2014-10-01

    We investigate the classical Heisenberg and planar (X Y ) spin models on the windmill lattice. The windmill lattice is formed out of two widely occurring lattice geometries: a triangular lattice is coupled to its dual honeycomb lattice. Using a combination of iterative minimization, heat-bath Monte Carlo simulations, and analytical calculations, we determine the complete ground-state phase diagram of both models and find the exact energies of the phases. The phase diagram shows a rich phenomenology due to competing interactions and hosts, in addition to collinear and various coplanar phases, also intricate noncoplanar phases. We briefly outline different paths to an experimental realization of these spin models. Our extensive study provides a starting point for the investigation of quantum and thermal fluctuation effects.

  2. Untangling complex networks: risk minimization in financial markets through accessible spin glass ground states.

    Science.gov (United States)

    Lisewski, Andreas Martin; Lichtarge, Olivier

    2010-08-15

    Recurrent international financial crises inflict significant damage to societies and stress the need for mechanisms or strategies to control risk and tamper market uncertainties. Unfortunately, the complex network of market interactions often confounds rational approaches to optimize financial risks. Here we show that investors can overcome this complexity and globally minimize risk in portfolio models for any given expected return, provided the relative margin requirement remains below a critical, empirically measurable value. In practice, for markets with centrally regulated margin requirements, a rational stabilization strategy would be keeping margins small enough. This result follows from ground states of the random field spin glass Ising model that can be calculated exactly through convex optimization when relative spin coupling is limited by the norm of the network's Laplacian matrix. In that regime, this novel approach is robust to noise in empirical data and may be also broadly relevant to complex networks with frustrated interactions that are studied throughout scientific fields.

  3. Nuclear level densities with pairing and self-consistent ground-state shell effects

    CERN Document Server

    Arnould, M

    1981-01-01

    Nuclear level density calculations are performed using a model of fermions interacting via the pairing force, and a realistic single particle potential. The pairing interaction is treated within the BCS approximation with different pairing strength values. The single particle potentials are derived in the framework of an energy-density formalism which describes self-consistently the ground states of spherical nuclei. These calculations are extended to statistically deformed nuclei, whose estimated level densities include rotational band contributions. The theoretical results are compared with various experimental data. In addition, the level densities for several nuclei far from stability are compared with the predictions of a back-shifted Fermi gas model. Such a comparison emphasizes the possible danger of extrapolating to unknown nuclei classical level density formulae whose parameter values are tailored for known nuclei. (41 refs).

  4. Ground state magnetization of conduction electrons in graphene with Zeeman effect

    Energy Technology Data Exchange (ETDEWEB)

    Escudero, F., E-mail: federico.escudero@uns.edu.ar [Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Instituto de Física del Sur (IFISUR, UNS-CONICET), Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Ardenghi, J.S., E-mail: jsardenhi@gmail.com [Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Instituto de Física del Sur (IFISUR, UNS-CONICET), Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Sourrouille, L., E-mail: lsourrouille@yahoo.es [Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Instituto de Física del Sur (IFISUR, UNS-CONICET), Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Jasen, P., E-mail: pvjasen@uns.edu.ar [Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Instituto de Física del Sur (IFISUR, UNS-CONICET), Av. Alem 1253, B8000CPB Bahía Blanca (Argentina)

    2017-05-01

    In this work we address the ground state magnetization in graphene, considering the Zeeman effect and taking into account the conduction electrons in the long wavelength approximation. We obtain analytical expressions for the magnetization at T=0 K, where the oscillations given by the de Haas van Alphen (dHvA) effect are present. We find that the Zeeman effect modifies the magnetization by introducing new peaks associated with the spin splitting of the Landau levels. These peaks are very small for typical carrier densities in graphene, but become more important for higher densities. The obtained results provide insight of the way in which the Zeeman effect modifies the magnetization, which can be useful to control and manipulate the spin degrees of freedom. - Highlights: • The magnetization has peaks whenever the last energy level changes discontinuously. • The peaks amplitude depends on the electron density. • The Zeeman effect introduces new peaks in the magnetization.

  5. Ground state depletion – A step towards mid-IR lasing of doped silver halides

    Energy Technology Data Exchange (ETDEWEB)

    Tsur, Yuval, E-mail: yuvaltsu@post.tau.ac.il [Raymond and Beverly Sackler Faculty of Exact Sciences, Tel-Aviv University, Tel-Aviv 6997801 (Israel); Goldring, Sharone [Applied Physics Division, Soreq NRC, Yavne 81800 (Israel); Galun, Ehud [DDR& D, Ministry of Defense (Israel); Katzir, Abraham [Raymond and Beverly Sackler Faculty of Exact Sciences, Tel-Aviv University, Tel-Aviv 6997801 (Israel)

    2016-07-15

    We show for the first time ground state absorption saturation in a doped silver halide crystal (AgCl{sub x}Br{sub 1−x}), specifically with cobalt. Spectroscopic studies showed absorption bands in the 1.4–2.5 μm region and emission bands in the 3.8–5.0 μm region, with a 1.5 ms lifetime at low temperatures. Absorption saturation indicates a good low and room temperature lasing feasibility at 4.1 μm. In addition, a comparison of cobalt, nickel and iron as dopants is presented. These doped silver halide crystals can be extruded to form optical fibers, possibly introducing a new family of fiber lasers for the middle infrared.

  6. Ground states of linear rotor chains via the density matrix renormalization group

    Science.gov (United States)

    Iouchtchenko, Dmitri; Roy, Pierre-Nicholas

    2018-04-01

    In recent years, experimental techniques have enabled the creation of ultracold optical lattices of molecules and endofullerene peapod nanomolecular assemblies. It was previously suggested that the rotor model resulting from the placement of dipolar linear rotors in one-dimensional lattices at low temperature has a transition between ordered and disordered phases. We use the density matrix renormalization group (DMRG) to compute ground states of chains of up to 100 rotors and provide further evidence of the phase transition in the form of a diverging entanglement entropy. We also propose two methods and present some first steps toward rotational spectra of such molecular assemblies using DMRG. The present work showcases the power of DMRG in this new context of interacting molecular rotors and opens the door to the study of fundamental questions regarding criticality in systems with continuous degrees of freedom.

  7. Orbital physics in sulfur spinels: ordered, liquid and glassy ground states

    International Nuclear Information System (INIS)

    Buettgen, N; Hemberger, J; Fritsch, V; Krimmel, A; Muecksch, M; Nidda, H-A Krug von; Lunkenheimer, P; Fichtl, R; Tsurkan, V; Loidl, A

    2004-01-01

    Measurements of magnetization M(T, H), heat capacity C(T), NMR lineshift K(T) and linewidth Δ(T), neutron scattering S(Q, ω, T) and broadband dielectric spectroscopy ε(ω, T) provide experimental evidence of the different orbital ground states in the cubic sulfur spinels under investigation. In all compounds, the tetrahedrally coordinated Jahn-Teller ions Fe 2+ are characterized by a degeneracy of the orbital degrees of freedom. Particularly, we found a long-range orbital ordering in polycrystalline (PC) FeCr 2 S 4 , and a glassy freezing of the orbital degrees of freedom in FeCr 2 S 4 (single crystals) (SCs). In contrast, FeSc 2 S 4 belongs to the rare class of spin-orbital liquids, where quantum fluctuations accompanying the glassy freezing of the orbitals suppress long-range magnetic order

  8. Uniqueness of non-linear ground states for fractional Laplacians in R

    DEFF Research Database (Denmark)

    Frank, Rupert L.; Lenzmann, Enno

    2013-01-01

    We prove uniqueness of ground state solutions Q = Q(|x|) ≥ 0 of the non-linear equation (−Δ)sQ+Q−Qα+1=0inR,where 0 fractional Laplacian in one dimension. In particular, we answer affirmatively an open question...... recently raised by Kenig–Martel–Robbiano and we generalize (by completely different techniques) the specific uniqueness result obtained by Amick and Toland for s=12 and α = 1 in [5] for the Benjamin–Ono equation. As a technical key result in this paper, we show that the associated linearized operator L...... + = (−Δ) s +1−(α+1)Q α is non-degenerate; i.e., its kernel satisfies ker L + = span{Q′}. This result about L + proves a spectral assumption, which plays a central role for the stability of solitary waves and blowup analysis for non-linear dispersive PDEs with fractional Laplacians, such as the generalized...

  9. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties.

    Science.gov (United States)

    Dral, Pavlo O; Wu, Xin; Spörkel, Lasse; Koslowski, Axel; Thiel, Walter

    2016-03-08

    The semiempirical orthogonalization-corrected OMx methods (OM1, OM2, and OM3) go beyond the standard MNDO model by including additional interactions in the electronic structure calculation. When augmented with empirical dispersion corrections, the resulting OMx-Dn approaches offer a fast and robust treatment of noncovalent interactions. Here we evaluate the performance of the OMx and OMx-Dn methods for a variety of ground-state properties using a large and diverse collection of benchmark sets from the literature, with a total of 13035 original and derived reference data. Extensive comparisons are made with the results from established semiempirical methods (MNDO, AM1, PM3, PM6, and PM7) that also use the NDDO (neglect of diatomic differential overlap) integral approximation. Statistical evaluations show that the OMx and OMx-Dn methods outperform the other methods for most of the benchmark sets.

  10. Search of molecular ground state via genetic algorithm: Implementation on a hybrid SIMD-MIMD platform

    International Nuclear Information System (INIS)

    Pucello, N.; D'Agostino, G.; Pisacane, F.

    1997-01-01

    A genetic algorithm for the optimization of the ground-state structure of a metallic cluster has been developed and ported on a SIMD-MIMD parallel platform. The SIMD part of the parallel platform is represented by a Quadrics/APE100 consisting of 512 floating point units, while the MIMD part is formed by a cluster of workstations. The proposed algorithm is composed by a part where the genetic operators are applied to the elements of the population and a part which performs a further local relaxation and the fitness calculation via Molecular Dynamics. These parts have been implemented on the MIMD and on the SIMD part, respectively. Results have been compared to those generated by using Simulated Annealing

  11. Spectroscopic study on deuterated benzenes. I. Microwave spectra and molecular structure in the ground state

    Energy Technology Data Exchange (ETDEWEB)

    Kunishige, Sachi; Katori, Toshiharu; Baba, Masaaki, E-mail: baba@kuchem.kyoto-u.ac.jp [Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Nakajima, Masakazu; Endo, Yasuki [Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902 (Japan)

    2015-12-28

    We observed microwave absorption spectra of some deuterated benzenes and accurately determined the rotational constants of all H/D isotopomers in the ground vibrational state. Using synthetic analysis assuming that all bond angles are 120°, the mean bond lengths were obtained to be r{sub 0}(C–C) = 1.3971 Å and r{sub 0}(C–H) = r{sub 0}(C–D) = 1.0805 Å. It has been concluded that the effect of deuterium substitution on the molecular structure is negligibly small and that the mean bond lengths of C–H and C–D are identical unlike small aliphatic hydrocarbons, in which r{sub 0}(C–D) is about 5 mÅ shorter than r{sub 0}(C–H). It is considered that anharmonicity is very small in the C–H stretching vibration of aromatic hydrocarbons.

  12. Measurement of the ground state spectroscopic quadrupole moments of 191Os and 193Os

    International Nuclear Information System (INIS)

    Ernst, H.; Hagn, E.; Zech, E.

    1979-01-01

    Radioactive 191 Os and 193 Os nuclei have been aligned in an Os single crystal at temperatures down to 4 mK. From the temperature dependence of the γ-anisotropy the quadrupole frequencies vsub(Q) = e 2 qQ/h have been determined as vsub(Q)( 191 OsOs) = -278+-9 MHz and vsub(Q)( 193 OsOs) = -96+-15 MHz. With the known electric field gradient for OsOs of eq = (-4.54+-0.24) x 10 17 V/cm 2 the ground state spectroscopic quadrupole moments are deduced to be Q( 191 Os) = +2.53+-0.16 b and Q( 193 Os) = +0.87+-0.15 b. (orig.)

  13. Long-range interactions of excited He atoms with ground-state noble-gas atoms

    KAUST Repository

    Zhang, J.-Y.

    2013-10-09

    The dispersion coefficients C6, C8, and C10 for long-range interactions of He(n1,3S) and He(n1,3P), 2≤n≤10, with the ground-state noble-gas atoms Ne, Ar, Kr, and Xe are calculated by summing over the reduced matrix elements of multipole transition operators. The large-n expansions for the sums over the He oscillator strength divided by the corresponding transition energy are presented for these series. Using the expansions, the C6 coefficients for the systems involving He(131,3S) and He(131,3P) are calculated and found to be in good agreement with directly calculated values.

  14. Prediction of new ground-state crystal structure of T a2O5

    Science.gov (United States)

    Yang, Yong; Kawazoe, Yoshiyuki

    2018-03-01

    Tantalum pentoxide (T a2O5 ) is a wide-gap semiconductor which has important technological applications. Despite the enormous efforts from both experimental and theoretical studies, the ground-state crystal structure of T a2O5 is not yet uniquely determined. Based on first-principles calculations in combination with evolutionary algorithm, we identify a triclinic phase of T a2O5 , which is energetically much more stable than any phases or structural models reported previously. Characterization of the static and dynamical properties of the phase reveals the common features shared with previous metastable phases of T a2O5 . In particular, we show that the d spacing of ˜3.8 Å found in the x-ray diffraction patterns of many previous experimental works is actually the radius of the second Ta-Ta coordination shell as defined by radial distribution functions.

  15. The ground state magnetic moment and susceptibility of a two electron Gaussian quantum dot

    Science.gov (United States)

    Boda, Aalu; Chatterjee, Ashok

    2018-04-01

    The problem of two interacting electrons moving in a two-dimensional semiconductor quantum dot with Gaussian confinement under the influence of an external magnetic field is studied by using a method of numerical diagonalization of the Hamiltonian matrix with in the effective-mass approximation. The energy spectrum is calculated as a function of the magnetic field. We find the ground state magnetic moment and the magnetic susceptibility show zero temperature diamagnetic peaks due to exchange induced singlet-triplet oscillations. The position and the number of these peaks depend on the size of the quantum dot and also strength of the electro-electron interaction. The theory is applied to a GaAs quantum dot.

  16. Degenerate Ground State in a Mesoscopic YBa2Cu3O

    International Nuclear Information System (INIS)

    Il'ichev, E.; Grajcar, M.; Hlubina, R.; IJsselsteijn, R. P. J.; Hoenig, H. E.; Meyer, H.-G.; Golubov, A.; Amin, M. H. S.; Zagoskin, A. M.; Omelyanchouk, A. N.

    2001-01-01

    We have measured the current-phase relationship I (var-phi) of symmetric 45 degree YBa 2 Cu 3 O 7-x grain boundary Josephson junctions. Substantial deviations of the Josephson current from conventional tunnel-junction behavior have been observed: (i) The critical current exhibits, as a function of temperature T , a local minimum at a temperature T * . (ii) At T∼T * , the first harmonic of I(var-phi) changes sign. (iii) For T * , the second harmonic of I(var-phi) is comparable to the first harmonic, and (iv) the ground state of the junction becomes degenerate. The results are in good agreement with a microscopic model of Josephson junctions between d -wave superconductors

  17. Strongly correlated quasi-one-dimensional bands: Ground states, optical absorption, and phonons

    International Nuclear Information System (INIS)

    Campbell, D.K.; Gammel, J.T.; Loh, E.Y. Jr.

    1989-01-01

    Using the Lanczos method for exact diagonalization on systems up to 14 sites, combined with a novel ''phase randomization'' technique for extracting more information from these small systems, we investigate several aspects of the one-dimensional Peierls-Hubbard Hamiltonian, in the context of trans-polyacetylene: the dependence of the ground state dimerization on the strength of the electron-electron interactions, including the effects of ''off-diagonal'' Coulomb terms generally ignored in the Hubbard model; the phonon vibrational frequencies and dispersion relations, and the optical absorption properties, including the spectrum of absorptions as a function of photon energy. These three different observables provide considerable insight into the effects of electron-electron interactions on the properties of real materials and thus into the nature of strongly correlated electron systems. 29 refs., 11 figs

  18. Atomic mass and characteristic constant of nuclear ground state (CENPL.MCC). Pt. 1

    International Nuclear Information System (INIS)

    Su Zongdi; Ma Lizhen; Zhou Chunmei; Ge Zhigang

    1994-01-01

    Atomic mass and characteristic constants for nuclear ground states are basic data for nuclear physics, and necessary ones for basic researches, theoretical calculations, as well as many applied researches. The atomic mass of exotic nuclei quite far from the valley stability are also very important for astrophysics researches. The above-requirement is paid attention to in our setting up this file. The recent and as many as possible data (such as the half-lives of the new nuclides 202 Pt, 208 Hg and 185 Hf and the mass excess of 199 Ir, which were produced and distinguished by Chinese scientists) have been collected, and put into the computer-based data file in brief table format. (1 fig.)

  19. Analytical model of ground-state lasing phenomenon in broadband semiconductor quantum dot lasers

    Science.gov (United States)

    Korenev, Vladimir V.; Savelyev, Artem V.; Zhukov, Alexey E.; Omelchenko, Alexander V.; Maximov, Mikhail V.

    2013-05-01

    We introduce an analytical approach to the description of broadband lasing spectra of semiconductor quantum dot lasers emitting via ground-state optical transitions of quantum dots. The explicit analytical expressions describing the shape and the width of lasing spectra as well as their temperature and injection current dependences are obtained in the case of low homogeneous broadening. It is shown that in this case these dependences are determined by only two dimensionless parameters, which are the dispersion of the distribution of QDs over the energy normalized to the temperature and loss-to-maximum gain ratio. The possibility of optimization of laser's active region size and structure by using the intentionally introduced disorder is also carefully considered.

  20. Ground-state hyperfine splitting for Rb, Cs, Fr, Ba+, and Ra+

    Science.gov (United States)

    Ginges, J. S. M.; Volotka, A. V.; Fritzsche, S.

    2017-12-01

    We have systematically investigated the ground-state hyperfine structure for alkali-metal atoms 87Rb,133Cs, and 211Fr and alkali-metal-like ions +135Ba and +225Ra, which are of particular interest for parity violation studies. The quantum electrodynamic one-loop radiative corrections have been rigorously evaluated within an extended Furry picture employing core-Hartree and Kohn-Sham atomic potentials. Moreover, the effect of the nuclear magnetization distribution on the hyperfine structure intervals has been studied in detail and its uncertainty has been estimated. Finally, the theoretical description of the hyperfine structure has been completed with full many-body calculations performed in the all-orders correlation potential method.