Assigning the Cerium Oxidation State for CH2CeF2 and OCeF2 Based on Multireference Wave Function Analysis.

PubMed

Mooßen, Oliver; Dolg, Michael

2016-06-09

The geometric and electronic structure of the recently experimentally studied molecules ZCeF2 (Z = CH2, O) was investigated by density functional theory (DFT) and wave function-based ab initio methods. Special attention was paid to the Ce-Z metal-ligand bonding, especially to the nature of the interaction between the Ce 4f and the Z 2p orbitals and the possible multiconfigurational character arising from it, as well as to the assignment of an oxidation state of Ce reflecting the electronic structure. Complete active space self-consistent field (CASSCF) calculations were performed, followed by orbital rotations in the active orbital space. The methylene compound CH2CeF2 has an open-shell singlet ground state, which is characterized by a two-configurational wave function in the basis of the strongly mixed natural CASSCF orbitals. The system can also be described in a very compact way by the dominant Ce 4f(1) C 2p(1) configuration, if nearly pure Ce 4f and C 2p orbitals are used. In the basis of these localized orbitals, the molecule is almost monoconfigurational and should be best described as a Ce(III) system. The singlet ground state of the oxygen OCeF2 complex is of closed-shell character when a monoconfigurational wave function with very strongly mixed Ce 4f and O 2p CASSCF natural orbitals is used for the description. The transformation to orbitals localized on the cerium and oxygen atoms leads to a multiconfigurational wave function and reveals characteristics of a mixed valent Ce(IV)/Ce(III) compound. Additionally, the interactions of the localized active orbitals were analyzed by evaluating the expectation values of the charge fluctuation operator and the local spin operator. The Ce 4f and C 2p orbital interaction of the CH2CeF2 compound is weakly covalent and resembles the interaction of the H 1s orbitals in a stretched hydrogen dimer. In contrast, the interaction of the localized active orbitals for OCeF2 shows ionic character. Calculated vibrational Ce-C and Ce-O stretching frequencies at the DFT, CASSCF, second-order Rayleigh-Schrödinger perturbation theory (RS2C), multireference configuration interaction (MRCI), as well as single, doubles, and perturbative triples coupled cluster (CCSD(T)) level are reported and compared to experimental infrared absorption data in a Ne and Ar matrix.

Ocean wave-radar modulation transfer functions from the West Coast experiment

NASA Technical Reports Server (NTRS)

Wright, J. W.; Plant, W. J.; Keller, W. C.; Jones, W. L.

1980-01-01

Short gravity-capillary waves, the equilibrium, or the steady state excitations of the ocean surface are modulated by longer ocean waves. These short waves are the predominant microwave scatterers on the ocean surface under many viewing conditions so that the modulation is readily measured with CW Doppler radar used as a two-scale wave probe. Modulation transfer functions (the ratio of the cross spectrum of the line-of-sight orbital speed and backscattered microwave power to the autospectrum of the line-of-sight orbital speed) were measured at 9.375 and 1.5 GHz (Bragg wavelengths of 2.3 and 13 cm) for winds up to 10 m/s and ocean wave periods from 2-18 s. The measurements were compared with the relaxation-time model; the principal result is that a source of modulation other than straining by the horizontal component of orbital speed, possibly the wave-induced airflow, is responsible for most of the modulation by waves of typical ocean wave period (10 s). The modulations are large; for unit coherence, spectra of radar images of deep-water waves should be proportional to the quotient of the slope spectra of the ocean waves by the ocean wave frequency.

Variational Optimization of the Second-Order Density Matrix Corresponding to a Seniority-Zero Configuration Interaction Wave Function.

PubMed

Poelmans, Ward; Van Raemdonck, Mario; Verstichel, Brecht; De Baerdemacker, Stijn; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E; Alcoba, Diego R; Bultinck, Patrick; Van Neck, Dimitri

2015-09-08

We perform a direct variational determination of the second-order (two-particle) density matrix corresponding to a many-electron system, under a restricted set of the two-index N-representability P-, Q-, and G-conditions. In addition, we impose a set of necessary constraints that the two-particle density matrix must be derivable from a doubly occupied many-electron wave function, i.e., a singlet wave function for which the Slater determinant decomposition only contains determinants in which spatial orbitals are doubly occupied. We rederive the two-index N-representability conditions first found by Weinhold and Wilson and apply them to various benchmark systems (linear hydrogen chains, He, N2, and CN(-)). This work is motivated by the fact that a doubly occupied many-electron wave function captures in many cases the bulk of the static correlation. Compared to the general case, the structure of doubly occupied two-particle density matrices causes the associate semidefinite program to have a very favorable scaling as L(3), where L is the number of spatial orbitals. Since the doubly occupied Hilbert space depends on the choice of the orbitals, variational calculation steps of the two-particle density matrix are interspersed with orbital-optimization steps (based on Jacobi rotations in the space of the spatial orbitals). We also point to the importance of symmetry breaking of the orbitals when performing calculations in a doubly occupied framework.

Design on an Enhanced Interactive Satellite Communications System Analysis Program

DTIC Science & Technology

1991-09-01

openStack message is sent from the stack up the hierarchy to HyperCard. When the stack opens, the first card in the stack is displayed and an openCard... openStack global orbitPage,groundPage.commPage,beginmuRe,c.dBker2d.d2r,we global earth-e.NoiseTIV.Losses put false into orbitPage put false into groundPage...menultem 2 of menu "Options" to D end openStack function FreqToWave freq global c put c)(freq* 109) into wave return wave end FreqToWave function log

Visualization of a Large Set of Hydrogen Atomic Orbital Contours Using New and Expanded Sets of Parametric Equations

ERIC Educational Resources Information Center

Rhile, Ian J.

2014-01-01

Atomic orbitals are a theme throughout the undergraduate chemistry curriculum, and visualizing them has been a theme in this journal. Contour plots as isosurfaces or contour lines in a plane are the most familiar representations of the hydrogen wave functions. In these representations, a surface of a fixed value of the wave function ? is plotted…

Probing electronic wave functions of sodium-doped clusters: Dyson orbitals, anisotropy parameters, and ionization cross-sections

DOE PAGES

Gunina, Anastasia O.; Krylov, Anna I.

2016-11-14

We apply high-level ab initio methods to describe the electronic structure of small clusters of ammonia and dimethylether (DME) doped with sodium, which provide a model for solvated electrons. We investigate the effect of the solvent and cluster size on the electronic states. We consider both energies and properties, with a focus on the shape of the electronic wave function and the related experimental observables such as photoelectron angular distributions. The central quantity in modeling photoionization experiments is the Dyson orbital, which describes the difference between the initial N-electron and final (N-1)-electron states of a system. Dyson orbitals enter themore » expression of the photoelectron matrix element, which determines total and partial photoionization cross-sections. We compute Dyson orbitals for the Na(NH3)n and Na(DME)m clusters using correlated wave functions (obtained with equation-of-motion coupled-cluster model for electron attachment with single and double substitutions) and compare them with more approximate Hartree-Fock and Kohn-Sham orbitals. As a result, we also analyze the effect of correlation and basis sets on the shapes of Dyson orbitals and the experimental observables.« less

Theoretical treatment of the spin-orbit coupling in the rare gas oxides NeO, ArO, KrO, and XeO

NASA Technical Reports Server (NTRS)

Langhoff, S. R.

1980-01-01

Off-diagonal spin-orbit matrix elements are calculated as a function of internuclear distance for the rare gas oxides NeO, ArO, KrO, and XeO using the full microscopic spin-orbit Hamiltonian, including all one- and two-electron integrals, and POL-CI wave functions comparable to those of Dunning and Hay (1977). A good agreement was found when comparing these results in detail with the calculations of Cohen, Wadt and Hay (1979) that utilize an effective one-electron one-center spin-orbit operator. For the rare gas oxide molecules, it is suggested that the numerical results are a more sensitive test of the wave functions (particularly to the extent of charge transfer) than the exact evaluation of all terms in the full spin-orbit operator.

Measuring multi-configurational character by orbital entanglement

NASA Astrophysics Data System (ADS)

Stein, Christopher J.; Reiher, Markus

2017-09-01

One of the most critical tasks at the very beginning of a quantum chemical investigation is the choice of either a multi- or single-configurational method. Naturally, many proposals exist to define a suitable diagnostic of the multi-configurational character for various types of wave functions in order to assist this crucial decision. Here, we present a new orbital-entanglement-based multi-configurational diagnostic termed Zs(1). The correspondence of orbital entanglement and static (or non-dynamic) electron correlation permits the definition of such a diagnostic. We chose our diagnostic to meet important requirements such as well-defined limits for pure single-configurational and multi-configurational wave functions. The Zs(1) diagnostic can be evaluated from a partially converged, but qualitatively correct, and therefore inexpensive density matrix renormalisation group wave function as in our recently presented automated active orbital selection protocol. Its robustness and the fact that it can be evaluated at low cost make this diagnostic a practical tool for routine applications.

Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Orms, Natalie; Rehn, Dirk; Dreuw, Andreas

Density-based wave function analysis enables unambiguous comparisons of electronic structure computed by different methods and removes ambiguity of orbital choices. Here, we use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such asmore » polyradicals. We also show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of bonding pattern.« less

Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach

DOE PAGES

Orms, Natalie; Rehn, Dirk; Dreuw, Andreas; ...

2017-12-21

Density-based wave function analysis enables unambiguous comparisons of electronic structure computed by different methods and removes ambiguity of orbital choices. Here, we use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such asmore » polyradicals. We also show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of bonding pattern.« less

Compact two-electron wave function for bond dissociation and Van der Waals interactions: a natural amplitude assessment.

PubMed

Giesbertz, Klaas J H; van Leeuwen, Robert

2014-05-14

Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions, and near degeneracy static correlations. In this work, we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function f (r12) depending on the interelectronic distance r12. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems, we make an analysis of the wave function in terms of the NO amplitudes for a model system of a diatomic molecule. In our numerical implementation, we fully optimize the orbitals and the correlation function on a spatial grid without restrictions on their functional form. Due to this particular form of the wave function, we can prove that none of the amplitudes vanishes and moreover that it displays a distinct sign pattern and a series of avoided crossings as a function of the bond distance in agreement with the exact solution. This shows that the wave function ansatz correctly incorporates the long range Van der Waals interactions. We further show that the approximate wave function gives an excellent binding curve and is able to describe static correlations. We show that in order to do this the correlation function f (r12) needs to diverge for large r12 at large internuclear distances while for shorter bond distances it increases as a function of r12 to a maximum value after which it decays exponentially. We further give a physical interpretation of this behavior.

Kinetic Theory of quasi-electrostatic waves in non-gyrotropic plasmas

NASA Astrophysics Data System (ADS)

Arshad, K.; Poedts, S.; Lazar, M.

2017-12-01

The orbital angular momentum (OAM) is a trait of helically phased light or helical (twisted) electric field. Lasers carrying orbital angular momentum (OAM) revolutionized many scientific and technological paradigms like microscopy, imaging and ionospheric radar facility to analyze three dimensional plasma dynamics in ionosphere, ultra-intense twisted laser pulses, twisted gravitational waves and astrophysics. This trend has also been investigated in plasma physics. Laguerre-Gaussian type solutions are predicted for magnetic tornadoes and Alfvénic tornadoes which exhibit spiral, split and ring-like morphologies. The ring shape morphology is ideal to fit the observed solar corona, solar atmosphere and Earth's ionosphere. The orbital angular momentum indicates the mediation of electrostatic and electromagnetic waves in new phenomena like Raman and Brillouin scattering. A few years ago, some new effects have been included in studies of orbital angular momentum in plasma regimes such as wave-particle interaction in the presence of helical electric field. Therefore, kinetic studies are carried out to investigate the Landau damping of the waves and growth of the instabilities in the presence helical electric field carrying orbital angular momentum for the Maxwellian distributed plasmas. Recently, a well suited approach involving a kappa distribution function has been adopted to model the twisted space plasmas. This leads to the development of new theoretical grounds for the study of Lorentzian or kappa distributed twisted Langmuir, ion acoustic, dust ion acoustic and dust acoustic modes. The quasi-electrostatic twisted waves have been studied now for the non-gyrotropic dusty plasmas in the presence of the orbital angular momentum of the helical electric field using Generalized Lorentzian or kappa distribution function. The Laguerre-Gaussian (LG) mode function is employed to decompose the perturbed distribution function and electric field into planar (longitudinal) and non-planar (azimuthal) components. The modified Vlasov and Poisson equations are solved to obtain the dielectric function for quasi-electrostatic twisted modes the non-gyrotropic dusty plasmas. Some numerical and graphical analysis is also illustrated for the better understanding of the twisted non-gyrotropic plasmas.

A complete active space valence bond method with nonorthogonal orbitals

NASA Astrophysics Data System (ADS)

Hirao, Kimihiko; Nakano, Haruyuki; Nakayama, Kenichi

1997-12-01

A complete active space self-consistent field (SCF) wave function is transformed into a valence bond type representation built from nonorthogonal orbitals, each strongly localized on a single atom. Nonorthogonal complete active space SCF orbitals are constructed by Ruedenberg's projected localization procedure so that they have maximal overlaps with the corresponding minimum basis set of atomic orbitals of the free-atoms. The valence bond structures which are composed of such nonorthogonal quasiatomic orbitals constitute the wave function closest to the concept of the oldest and most simple valence bond method. The method is applied to benzene, butadiene, hydrogen, and methane molecules and compared to the previously proposed complete active space valence bond approach with orthogonal orbitals. The results demonstrate the validity of the method as a powerful tool for describing the electronic structure of various molecules.

Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4](2-) molecules: Some insights from wave function theory.

PubMed

Giner, Emmanuel; Angeli, Celestino

2015-09-28

The aim of this paper is to unravel the physical phenomena involved in the calculation of the spin density of the CuCl2 and [CuCl4](2-) systems using wave function methods. Various types of wave functions are used here, both variational and perturbative, to analyse the effects impacting the spin density. It is found that the spin density on the chlorine ligands strongly depends on the mixing between two types of valence bond structures. It is demonstrated that the main difficulties found in most of the previous studies based on wave function methods come from the fact that each valence bond structure requires a different set of molecular orbitals and that using a unique set of molecular orbitals in a variational procedure leads to the removal of one of them from the wave function. Starting from these results, a method to compute the spin density at a reasonable computational cost is proposed.

System engineering study of electrodynamic tether as a spaceborne generator and radiator of electromagnetic waves in the ULF/ELF frequency band

NASA Technical Reports Server (NTRS)

Estes, R. D.; Grossi, M. D.; Lorenzini, E. C.

1986-01-01

The transmission and generation by orbiting tethered satellite systems of information carrying electromagnetic waves in the ULF/ELF frequency band to the Earth at suitably high signal intensities was examined and the system maintaining these intensities in their orbits for long periods of time without excessive onboard power requirements was investigated. The injection quantity power into electromagnetic waves as a function of system parameters such as tether length and orbital height was estimated. The basic equations needed to evaluate alternataing current tethered systems for external energy requirements are presented. The energy equations to tethered systems with various lengths, tether resistances, and radiation resistances, operating at different current values are applied. Radiation resistance as a function of tether length and orbital height is discussed. It is found that ULF/ELF continuously radiating systems could be maintained in orbit with moderate power requirements. The effect of tether length on the power going into electromagnetic waves and whether a single or dual tether system is preferable for the self-driven mode is discussed. It is concluded that the single tether system is preferable over the dual system.

Imaging the wave functions of adsorbed molecules

PubMed Central

Lüftner, Daniel; Ules, Thomas; Reinisch, Eva Maria; Koller, Georg; Soubatch, Serguei; Tautz, F. Stefan; Ramsey, Michael G.; Puschnig, Peter

2014-01-01

The basis for a quantum-mechanical description of matter is electron wave functions. For atoms and molecules, their spatial distributions and phases are known as orbitals. Although orbitals are very powerful concepts, experimentally only the electron densities and -energy levels are directly observable. Regardless whether orbitals are observed in real space with scanning probe experiments, or in reciprocal space by photoemission, the phase information of the orbital is lost. Here, we show that the experimental momentum maps of angle-resolved photoemission from molecular orbitals can be transformed to real-space orbitals via an iterative procedure which also retrieves the lost phase information. This is demonstrated with images obtained of a number of orbitals of the molecules pentacene (C22H14) and perylene-3,4,9,10-tetracarboxylic dianhydride (C24H8O6), adsorbed on silver, which are in excellent agreement with ab initio calculations. The procedure requires no a priori knowledge of the orbitals and is shown to be simple and robust. PMID:24344291

Where Should the Nuclei Be Located?

ERIC Educational Resources Information Center

Ying Liu; Yue Liu; Drew, Michael G. B.

2005-01-01

The approach of determining the nature of the electron wave function via orbital representations qualitatively and via numerical calculations quantitatively is demonstrated. The angular part of the wave function provides suitable representation of the positions of the nuclei.

Scars of the Wigner Function.

PubMed

Toscano; de Aguiar MA; Ozorio De Almeida AM

2001-01-01

We propose a picture of Wigner function scars as a sequence of concentric rings along a two-dimensional surface inside a periodic orbit. This is verified for a two-dimensional plane that contains a classical hyperbolic orbit of a Hamiltonian system with 2 degrees of freedom. The stationary wave functions are the familiar mixture of scarred and random waves, but the spectral average of the Wigner functions in part of the plane is nearly that of a harmonic oscillator and individual states are also remarkably regular. These results are interpreted in terms of the semiclassical picture of chords and centers.

Tables Of Gaussian-Type Orbital Basis Functions

NASA Technical Reports Server (NTRS)

Partridge, Harry

1992-01-01

NASA technical memorandum contains tables of estimated Hartree-Fock wave functions for atoms lithium through neon and potassium through krypton. Sets contain optimized Gaussian-type orbital exponents and coefficients, and near Hartree-Fock quality. Orbital exponents optimized by minimizing restricted Hartree-Fock energy via scaled Newton-Raphson scheme in which Hessian evaluated numerically by use of analytically determined gradients.

A density difference based analysis of orbital-dependent exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Grabowski, Ireneusz; Teale, Andrew M.; Fabiano, Eduardo; Śmiga, Szymon; Buksztel, Adam; Della Sala, Fabio

2014-03-01

We present a density difference based analysis for a range of orbital-dependent Kohn-Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio wave function calculations. Particular attention is paid to the quality of approximations to the exchange-only optimised effective potential (OEP) approach: we consider both the localised Hartree-Fock as well as the Krieger-Li-Iafrate methods. Analysis of density differences at the exchange-only level reveals the impact of the approximations on the resulting electronic densities. These differences are further quantified in terms of the ground state energies, frontier orbital energy differences and highest occupied orbital energies obtained. At the correlated level, an OEP approach based on a perturbative second-order correlation energy expression is shown to deliver results comparable with those from traditional wave function approaches, making it suitable for use as a benchmark against which to compare standard density functional approximations.

Hybrid Theory of P-Wave Electron-Hydrogen Elastic Scattering

NASA Technical Reports Server (NTRS)

Bhatia, Anand

2012-01-01

We report on a study of electron-hydrogen scattering, using a combination of a modified method of polarized orbitals and the optical potential formalism. The calculation is restricted to P waves in the elastic region, where the correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only 35-term correlation function is needed in the wave function compared to the 220-term wave function required in the above-mentioned previous calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts.

Excitonic Order and Superconductivity in the Two-Orbital Hubbard Model: Variational Cluster Approach

NASA Astrophysics Data System (ADS)

Fujiuchi, Ryo; Sugimoto, Koudai; Ohta, Yukinori

2018-06-01

Using the variational cluster approach based on the self-energy functional theory, we study the possible occurrence of excitonic order and superconductivity in the two-orbital Hubbard model with intra- and inter-orbital Coulomb interactions. It is known that an antiferromagnetic Mott insulator state appears in the regime of strong intra-orbital interaction, a band insulator state appears in the regime of strong inter-orbital interaction, and an excitonic insulator state appears between them. In addition to these states, we find that the s±-wave superconducting state appears in the small-correlation regime, and the dx2 - y2-wave superconducting state appears on the boundary of the antiferromagnetic Mott insulator state. We calculate the single-particle spectral function of the model and compare the band gap formation due to the superconducting and excitonic orders.

Metal-ligand delocalization and spin density in the CuCl{sub 2} and [CuCl{sub 4}]{sup 2−} molecules: Some insights from wave function theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Giner, Emmanuel, E-mail: gnrmnl@unife.it; Angeli, Celestino, E-mail: anc@unife.it

2015-09-28

The aim of this paper is to unravel the physical phenomena involved in the calculation of the spin density of the CuCl{sub 2} and [CuCl{sub 4}]{sup 2−} systems using wave function methods. Various types of wave functions are used here, both variational and perturbative, to analyse the effects impacting the spin density. It is found that the spin density on the chlorine ligands strongly depends on the mixing between two types of valence bond structures. It is demonstrated that the main difficulties found in most of the previous studies based on wave function methods come from the fact that eachmore » valence bond structure requires a different set of molecular orbitals and that using a unique set of molecular orbitals in a variational procedure leads to the removal of one of them from the wave function. Starting from these results, a method to compute the spin density at a reasonable computational cost is proposed.« less

Projector Augmented Wave formulation of orbital-dependent exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Xu, Xiao; Holzwarth, N. A. W.

2012-02-01

The use of orbital-dependent exchange-correlation functionals within electronic structure calculations has recently received renewed attention for improving the accuracy of the calculations, especially correcting self-interaction errors. Since the Projector Augmented Wave (PAW) methodootnotetext P. Bl"ochl, Phys. Rev. B 50, 17953 (1994). is an efficient pseudopotential-like scheme which ensures accurate evaluation of all multipole moments of direct and exchange Coulomb integrals, it is a natural choice for implementing orbital-dependent formalisms. Using Fock exchange as an example of an orbital-dependent functional, we developed the formulation and numerical implementation of the approximate optimized effective potential formalism of Kreiger, Li, and Iafrate (KLI)ootnotetext J. B. Krieger, Y. Li, and G. J. Iafrate Phys. Rev. A 45, 101 (1992). within the PAW method, comparing results with the analogous Hartree-Fock treatment.ootnotetext Xiao Xu and N. A. W. Holzwarth, Phys. Rev. B 81, 245105 (2010); 84, 155113 (2011). Test results are presented for ground state properties of two well-known materials -- diamond and LiF. This formalism can be extended to treat orbital-dependent functionals more generally.

Universal relations for spin-orbit-coupled Fermi gas near an s -wave resonance

NASA Astrophysics Data System (ADS)

Zhang, Pengfei; Sun, Ning

2018-04-01

Synthetic spin-orbit-coupled quantum gases have been widely studied both experimentally and theoretically in the past decade. As shown in previous studies, this modification of single-body dispersion will in general couple different partial waves of the two-body scattering and thus distort the wave function of few-body bound states which determines the short-distance behavior of many-body wave function. In this work, we focus on the two-component Fermi gas with one-dimensional or three-dimensional spin-orbit coupling (SOC) near an s -wave resonance. Using the method of effective field theory and the operator product expansion, we derive universal relations for both systems, including the adiabatic theorem, viral theorem, and pressure relation, and obtain the momentum distribution matrix 〈ψa†(q ) ψb(q ) 〉 at large q (a ,b are spin indices). The momentum distribution matrix shows both spin-dependent and spatial anisotropic features. And the large momentum tail is modified at the subleading order thanks to the SOC. We also discuss the experimental implication of these results depending on the realization of the SOC.

On the physical interpretation of the nuclear molecular orbital energy.

PubMed

Charry, Jorge; Pedraza-González, Laura; Reyes, Andrés

2017-06-07

Recently, several groups have extended and implemented molecular orbital (MO) schemes to simultaneously obtain wave functions for electrons and selected nuclei. Many of these schemes employ an extended Hartree-Fock approach as a first step to find approximate electron-nuclear wave functions and energies. Numerous studies conducted with these extended MO methodologies have explored various effects of quantum nuclei on physical and chemical properties. However, to the best of our knowledge no physical interpretation has been assigned to the nuclear molecular orbital energy (NMOE) resulting after solving extended Hartree-Fock equations. This study confirms that the NMOE is directly related to the molecular electrostatic potential at the position of the nucleus.

Effective bond orders from two-step spin–orbit coupling approaches: The I{sub 2}, At{sub 2}, IO{sup +}, and AtO{sup +} case studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maurice, Rémi, E-mail: remi.maurice@subatech.in2p3.fr; Montavon, Gilles; Réal, Florent

2015-03-07

The nature of chemical bonds in heavy main-group diatomics is discussed from the viewpoint of effective bond orders, which are computed from spin–orbit wave functions resulting from spin–orbit configuration interaction calculations. The reliability of the relativistic correlated wave functions obtained in such two-step spin–orbit coupling frameworks is assessed by benchmark studies of the spectroscopic constants with respect to either experimental data, or state-of-the-art fully relativistic correlated calculations. The I{sub 2}, At{sub 2}, IO{sup +}, and AtO{sup +} species are considered, and differences and similarities between the astatine and iodine elements are highlighted. In particular, we demonstrate that spin–orbit coupling weakensmore » the covalent character of the bond in At{sub 2} even more than electron correlation, making the consideration of spin–orbit coupling compulsory for discussing chemical bonding in heavy (6p) main group element systems.« less

Theory of Tunneling Spectroscopy in a Mn12 Single-Electron Transistor by Density-Functional Theory Methods

NASA Astrophysics Data System (ADS)

Michalak, Ł.; Canali, C. M.; Pederson, M. R.; Paulsson, M.; Benza, V. G.

2010-01-01

We consider tunneling transport through a Mn12 molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wave functions from Kohn-Sham orbitals allows for the determination of spin-dependent matrix elements for use in transport calculations. The tunneling conductance at finite bias is characterized by peaks representing transitions between spin multiplets, separated by an energy on the order of the magnetic anisotropy. The energy splitting of the spin multiplets and the spatial part of their many-body wave functions, describing the orbital degrees of freedom of the excess charge, strongly affect the electronic transport, and can lead to negative differential conductance.

Theory of tunneling spectroscopy in a Mn12 single-electron transistor by density-functional theory methods.

PubMed

Michalak, Ł; Canali, C M; Pederson, M R; Paulsson, M; Benza, V G

2010-01-08

We consider tunneling transport through a Mn12 molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wave functions from Kohn-Sham orbitals allows for the determination of spin-dependent matrix elements for use in transport calculations. The tunneling conductance at finite bias is characterized by peaks representing transitions between spin multiplets, separated by an energy on the order of the magnetic anisotropy. The energy splitting of the spin multiplets and the spatial part of their many-body wave functions, describing the orbital degrees of freedom of the excess charge, strongly affect the electronic transport, and can lead to negative differential conductance.

Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene.

PubMed

Plasser, Felix; Mewes, Stefanie A; Dreuw, Andreas; González, Leticia

2017-11-14

High-level multireference computations on electronically excited and charged states of tetracene are performed, and the results are analyzed using an extensive wave function analysis toolbox that has been newly implemented in the Molcas program package. Aside from verifying the strong effect of dynamic correlation, this study reveals an unexpected critical influence of the atomic orbital basis set. It is shown that different polarized double-ζ basis sets produce significantly different results for energies, densities, and overall wave functions, with the best performance obtained for the atomic natural orbital (ANO) basis set by Pierloot et al. Strikingly, the ANO basis set not only reproduces the energies but also performs exceptionally well in terms of describing the diffuseness of the different states and of their attachment/detachment densities. This study, thus, not only underlines the fact that diffuse basis functions are needed for an accurate description of the electronic wave functions but also shows that, at least for the present example, it is enough to include them implicitly in the contraction scheme.

Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices

DOE PAGES

Hubertus J. J. van Dam

2016-04-27

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of noninteracting particles, is the workhorse of the theory. The particular form of the Kohn-Sham wave function admits only idempotent one-electron density matrices whereas wave functions of correlated electrons in post-Hartree-Fock methods invariably have fractional occupation numbers. Here we show that by generalizing the orbital concept and introducing a suitable dot product as well as a probability density, a noninteracting system can be chosen that can represent the one-electron density matrix of any system, even one with fractionalmore » occupation numbers. This fictitious system ensures that the exact electron density is accessible within density functional theory. It can also serve as the basis for reduced density matrix functional theory. Moreover, to aid the analysis of the results the orbitals may be assigned energies from a mean-field Hamiltonian. This produces energy levels that are akin to Hartree-Fock orbital energies such that conventional analyses based on Koopmans' theorem are available. Lastly, this system is convenient in formalisms that depend on creation and annihilation operators as they are trivially applied to single-determinant wave functions.« less

Efficient and Flexible Computation of Many-Electron Wave Function Overlaps.

PubMed

Plasser, Felix; Ruckenbauer, Matthias; Mai, Sebastian; Oppel, Markus; Marquetand, Philipp; González, Leticia

2016-03-08

A new algorithm for the computation of the overlap between many-electron wave functions is described. This algorithm allows for the extensive use of recurring intermediates and thus provides high computational efficiency. Because of the general formalism employed, overlaps can be computed for varying wave function types, molecular orbitals, basis sets, and molecular geometries. This paves the way for efficiently computing nonadiabatic interaction terms for dynamics simulations. In addition, other application areas can be envisaged, such as the comparison of wave functions constructed at different levels of theory. Aside from explaining the algorithm and evaluating the performance, a detailed analysis of the numerical stability of wave function overlaps is carried out, and strategies for overcoming potential severe pitfalls due to displaced atoms and truncated wave functions are presented.

Resonance localization in tokamaks excited with ICRF waves

NASA Astrophysics Data System (ADS)

Kerbel, G. D.; McCoy, M. G.

1985-06-01

Advanced wave model used to evaluate ICRH in tokamaks typically used warm plasma theory and allow inhomogeneity in one dimension. The majority of these calculations neglect the fact that gyrocenters experience the inhomogeneity via their motion parallel to the magnetic field. In strongly driven systems, wave damping can distort the particle distribution function supporting the wave and this produces changes in the absorption. A bounce-averaged Fokker-Planck quasilinear computational model which evolves the population of particles on more realistic orbits is presented. Each wave-particle resonance has its own specific interaction amplitude within any given volume element; these data need only be generated once, and appropriately stored for efficient retrieval. The wave-particle resonant interaction then serves as a mechanism by which the diffusion of particle populations can proceed among neighboring orbits. The local specific spectral energy absorption rate is directly calculable once the orbit geometry and populations are determined. The code is constructed in such fashion as to accommodate wave propagation models which provide the wave spectral energy density on a poloidal cross-section. Information provided by the calculation includes the local absorption properties of the medium which can then be exploited to evolve the wave field.

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation.

PubMed

Ferenczy, György G

2013-04-05

Mixed quantum mechanics/quantum mechanics (QM/QM) and quantum mechanics/molecular mechanics (QM/MM) methods make computations feasible for extended chemical systems by separating them into subsystems that are treated at different level of sophistication. In many applications, the subsystems are covalently bound and the use of frozen localized orbitals at the boundary is a possible way to separate the subsystems and to ensure a sensible description of the electronic structure near to the boundary. A complication in these methods is that orthogonality between optimized and frozen orbitals has to be warranted and this is usually achieved by an explicit orthogonalization of the basis set to the frozen orbitals. An alternative to this approach is proposed by calculating the wave-function from the Huzinaga equation that guaranties orthogonality to the frozen orbitals without basis set orthogonalization. The theoretical background and the practical aspects of the application of the Huzinaga equation in mixed methods are discussed. Forces have been derived to perform geometry optimization with wave-functions from the Huzinaga equation. Various properties have been calculated by applying the Huzinaga equation for the central QM subsystem, representing the environment by point charges and using frozen strictly localized orbitals to connect the subsystems. It is shown that a two to three bond separation of the chemical or physical event from the frozen bonds allows a very good reproduction (typically around 1 kcal/mol) of standard Hartree-Fock-Roothaan results. The proposed scheme provides an appropriate framework for mixed QM/QM and QM/MM methods. Copyright © 2012 Wiley Periodicals, Inc.

Comment on “Approximate solutions of the Dirac equation for the Rosen-Morse potential including the spin-orbit centrifugal term” [J. Math. Phys. 51, 023525 (2010)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghoumaid, A.; Benamira, F.; Guechi, L.

2016-02-15

It is shown that the application of the Nikiforov-Uvarov method by Ikhdair for solving the Dirac equation with the radial Rosen-Morse potential plus the spin-orbit centrifugal term is inadequate because the required conditions are not satisfied. The energy spectra given is incorrect and the wave functions are not physically acceptable. We clarify the problem and prove that the spinor wave functions are expressed in terms of the generalized hypergeometric functions {sub 2}F{sub 1}(a, b, c; z). The energy eigenvalues for the bound states are given by the solution of a transcendental equation involving the hypergeometric function.

Adaptation of the projector-augmented-wave formalism to the treatment of orbital-dependent exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Xu, Xiao; Holzwarth, N. A. W.

2011-10-01

This paper presents the formulation and numerical implementation of a self-consistent treatment of orbital-dependent exchange-correlation functionals within the projector-augmented-wave method of Blöchl [Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.50.17953 50, 17953 (1994)] for electronic structure calculations. The methodology is illustrated with binding energy curves for C in the diamond structure and LiF in the rock salt structure, by comparing results from the Hartree-Fock (HF) formalism and the optimized effective potential formalism in the so-called KLI approximation [Krieger, Li, and Iafrate, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.45.101 45, 101 (1992)] with those of the local density approximation. While the work here uses pure Fock exchange only, the formalism can be extended to treat orbital-dependent functionals more generally.

Indirect (source-free) integration method. I. Wave-forms from geodesic generic orbits of EMRIs

NASA Astrophysics Data System (ADS)

Ritter, Patxi; Aoudia, Sofiane; Spallicci, Alessandro D. A. M.; Cordier, Stéphane

2016-12-01

The Regge-Wheeler-Zerilli (RWZ) wave-equation describes Schwarzschild-Droste black hole perturbations. The source term contains a Dirac distribution and its derivative. We have previously designed a method of integration in time domain. It consists of a finite difference scheme where analytic expressions, dealing with the wave-function discontinuity through the jump conditions, replace the direct integration of the source and the potential. Herein, we successfully apply the same method to the geodesic generic orbits of EMRI (Extreme Mass Ratio Inspiral) sources, at second order. An EMRI is a Compact Star (CS) captured by a Super-Massive Black Hole (SMBH). These are considered the best probes for testing gravitation in strong regime. The gravitational wave-forms, the radiated energy and angular momentum at infinity are computed and extensively compared with other methods, for different orbits (circular, elliptic, parabolic, including zoom-whirl).

Exact density functional and wave function embedding schemes based on orbital localization

NASA Astrophysics Data System (ADS)

Hégely, Bence; Nagy, Péter R.; Ferenczy, György G.; Kállay, Mihály

2016-08-01

Exact schemes for the embedding of density functional theory (DFT) and wave function theory (WFT) methods into lower-level DFT or WFT approaches are introduced utilizing orbital localization. First, a simple modification of the projector-based embedding scheme of Manby and co-workers [J. Chem. Phys. 140, 18A507 (2014)] is proposed. We also use localized orbitals to partition the system, but instead of augmenting the Fock operator with a somewhat arbitrary level-shift projector we solve the Huzinaga-equation, which strictly enforces the Pauli exclusion principle. Second, the embedding of WFT methods in local correlation approaches is studied. Since the latter methods split up the system into local domains, very simple embedding theories can be defined if the domains of the active subsystem and the environment are treated at a different level. The considered embedding schemes are benchmarked for reaction energies and compared to quantum mechanics (QM)/molecular mechanics (MM) and vacuum embedding. We conclude that for DFT-in-DFT embedding, the Huzinaga-equation-based scheme is more efficient than the other approaches, but QM/MM or even simple vacuum embedding is still competitive in particular cases. Concerning the embedding of wave function methods, the clear winner is the embedding of WFT into low-level local correlation approaches, and WFT-in-DFT embedding can only be more advantageous if a non-hybrid density functional is employed.

Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters

DOE PAGES

Boschen, Jeffery S.; Lee, Jiyoung; Windus, Theresa L.; ...

2016-04-21

We demonstrate a strong damped oscillatory size dependence of the adsorption energy for sulfur on the (111) facets of tetrahedral Cu nanoclusters up to sizes of ~300 atoms. This behavior reflects quantum size effects. Consistent results are obtained from density functional theory analyses utilizing either atomic orbital or plane-wave bases and using the same Perdew–Burke–Ernzerhof functional. Behavior is interpreted via molecular orbitals (MO), density of states (DOS), and crystal orbital Hamilton population (COHP) analyses.

Orbitally invariant internally contracted multireference unitary coupled cluster theory and its perturbative approximation: theory and test calculations of second order approximation.

PubMed

Chen, Zhenhua; Hoffmann, Mark R

2012-07-07

A unitary wave operator, exp (G), G(+) = -G, is considered to transform a multiconfigurational reference wave function Φ to the potentially exact, within basis set limit, wave function Ψ = exp (G)Φ. To obtain a useful approximation, the Hausdorff expansion of the similarity transformed effective Hamiltonian, exp (-G)Hexp (G), is truncated at second order and the excitation manifold is limited; an additional separate perturbation approximation can also be made. In the perturbation approximation, which we refer to as multireference unitary second-order perturbation theory (MRUPT2), the Hamiltonian operator in the highest order commutator is approximated by a Mo̸ller-Plesset-type one-body zero-order Hamiltonian. If a complete active space self-consistent field wave function is used as reference, then the energy is invariant under orbital rotations within the inactive, active, and virtual orbital subspaces for both the second-order unitary coupled cluster method and its perturbative approximation. Furthermore, the redundancies of the excitation operators are addressed in a novel way, which is potentially more efficient compared to the usual full diagonalization of the metric of the excited configurations. Despite the loss of rigorous size-extensivity possibly due to the use of a variational approach rather than a projective one in the solution of the amplitudes, test calculations show that the size-extensivity errors are very small. Compared to other internally contracted multireference perturbation theories, MRUPT2 only needs reduced density matrices up to three-body even with a non-complete active space reference wave function when two-body excitations within the active orbital subspace are involved in the wave operator, exp (G). Both the coupled cluster and perturbation theory variants are amenable to large, incomplete model spaces. Applications to some widely studied model systems that can be problematic because of geometry dependent quasidegeneracy, H4, P4, and BeH(2), are performed in order to test the new methods on problems where full configuration interaction results are available.

Orbitally excited spectra and decay of cc¯ meson

NASA Astrophysics Data System (ADS)

Chaturvedi, Raghav; Rai, A. K.

2018-05-01

We use the hydrogen like trial wave function for computation of the mass spectra and decay properties of charmonia within the framework of phenomenological quark anti-quark Coulomb plus power potential with varying potential index from 0.5 to 2.0. The spin-spin hyperfine interaction is considered to incorporate splitting of the ground and radially excited states energy levels, further spin-orbit and tensor interactions are employed to calculate the masses of orbitally excited states. We construct the Regge trajectories from the mass spectra in (J, M2) and (nr, M2) planes. We also compute γγ decay width of P wave states of cc¯.

Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion

PubMed Central

Schmidt, Michael W.; Ivanic, Joseph; Ruedenberg, Klaus

2014-01-01

An analysis based on the variation principle shows that in the molecules H2+, H2, B2, C2, N2, O2, F2, covalent bonding is driven by the attenuation of the kinetic energy that results from the delocalization of the electronic wave function. For molecular geometries around the equilibrium distance, two features of the wave function contribute to this delocalization: (i) Superposition of atomic orbitals extends the electronic wave function from one atom to two or more atoms; (ii) intra-atomic contraction of the atomic orbitals further increases the inter-atomic delocalization. The inter-atomic kinetic energy lowering that (perhaps counter-intuitively) is a consequence of the intra-atomic contractions drives these contractions (which per se would increase the energy). Since the contractions necessarily encompass both, the intra-atomic kinetic and potential energy changes (which add to a positive total), the fact that the intra-atomic potential energy change renders the total potential binding energy negative does not alter the fact that it is the kinetic delocalization energy that drives the bond formation. PMID:24880263

Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion.

PubMed

Schmidt, Michael W; Ivanic, Joseph; Ruedenberg, Klaus

2014-05-28

An analysis based on the variation principle shows that in the molecules H2 (+), H2, B2, C2, N2, O2, F2, covalent bonding is driven by the attenuation of the kinetic energy that results from the delocalization of the electronic wave function. For molecular geometries around the equilibrium distance, two features of the wave function contribute to this delocalization: (i) Superposition of atomic orbitals extends the electronic wave function from one atom to two or more atoms; (ii) intra-atomic contraction of the atomic orbitals further increases the inter-atomic delocalization. The inter-atomic kinetic energy lowering that (perhaps counter-intuitively) is a consequence of the intra-atomic contractions drives these contractions (which per se would increase the energy). Since the contractions necessarily encompass both, the intra-atomic kinetic and potential energy changes (which add to a positive total), the fact that the intra-atomic potential energy change renders the total potential binding energy negative does not alter the fact that it is the kinetic delocalization energy that drives the bond formation.

Exciton Polaritons in a Two-Dimensional Lieb Lattice with Spin-Orbit Coupling

NASA Astrophysics Data System (ADS)

Whittaker, C. E.; Cancellieri, E.; Walker, P. M.; Gulevich, D. R.; Schomerus, H.; Vaitiekus, D.; Royall, B.; Whittaker, D. M.; Clarke, E.; Iorsh, I. V.; Shelykh, I. A.; Skolnick, M. S.; Krizhanovskii, D. N.

2018-03-01

We study exciton polaritons in a two-dimensional Lieb lattice of micropillars. The energy spectrum of the system features two flat bands formed from S and Px ,y photonic orbitals, into which we trigger bosonic condensation under high power excitation. The symmetry of the orbital wave functions combined with photonic spin-orbit coupling gives rise to emission patterns with pseudospin texture in the flat band condensates. Our Letter shows the potential of polariton lattices for emulating flat band Hamiltonians with spin-orbit coupling, orbital degrees of freedom, and interactions.

Exciton Polaritons in a Two-Dimensional Lieb Lattice with Spin-Orbit Coupling.

PubMed

Whittaker, C E; Cancellieri, E; Walker, P M; Gulevich, D R; Schomerus, H; Vaitiekus, D; Royall, B; Whittaker, D M; Clarke, E; Iorsh, I V; Shelykh, I A; Skolnick, M S; Krizhanovskii, D N

2018-03-02

We study exciton polaritons in a two-dimensional Lieb lattice of micropillars. The energy spectrum of the system features two flat bands formed from S and P_{x,y} photonic orbitals, into which we trigger bosonic condensation under high power excitation. The symmetry of the orbital wave functions combined with photonic spin-orbit coupling gives rise to emission patterns with pseudospin texture in the flat band condensates. Our Letter shows the potential of polariton lattices for emulating flat band Hamiltonians with spin-orbit coupling, orbital degrees of freedom, and interactions.

Long-time correlation for the chaotic orbit in the two-wave Hamiltonian

NASA Astrophysics Data System (ADS)

Hatori, Tadatsugu; Irie, Haruyuki

1987-03-01

The time correlation function of velocity is found to decay with the power law for the orbit governed by a Hamiltonian, H=v sup 2/2 - Mcosx - Pcos (k(x-t)). The renormalization group technique can predict the power of decay for the correlation function defined by the ensemble average. The power spectrum becomes the 1/f-type for a special case.

Effect of normalized plasma frequency on electron phase-space orbits in a free-electron laser

NASA Astrophysics Data System (ADS)

Ji, Yu-Pin; Wang, Shi-Jian; Xu, Jing-Yue; Xu, Yong-Gen; Liu, Xiao-Xu; Lu, Hong; Huang, Xiao-Li; Zhang, Shi-Chang

2014-02-01

Irregular phase-space orbits of the electrons are harmful to the electron-beam transport quality and hence deteriorate the performance of a free-electron laser (FEL). In previous literature, it was demonstrated that the irregularity of the electron phase-space orbits could be caused in several ways, such as varying the wiggler amplitude and inducing sidebands. Based on a Hamiltonian model with a set of self-consistent differential equations, it is shown in this paper that the electron-beam normalized plasma frequency functions not only couple the electron motion with the FEL wave, which results in the evolution of the FEL wave field and a possible power saturation at a large beam current, but also cause the irregularity of the electron phase-space orbits when the normalized plasma frequency has a sufficiently large value, even if the initial energy of the electron is equal to the synchronous energy or the FEL wave does not reach power saturation.

Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures.

PubMed

Papior, Nick R; Calogero, Gaetano; Brandbyge, Mads

2018-06-27

We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C 60 ). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures

NASA Astrophysics Data System (ADS)

Papior, Nick R.; Calogero, Gaetano; Brandbyge, Mads

2018-06-01

We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C60). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

Spin-orbital quantum liquid on the honeycomb lattice

NASA Astrophysics Data System (ADS)

Corboz, Philippe

2013-03-01

The symmetric Kugel-Khomskii can be seen as a minimal model describing the interactions between spin and orbital degrees of freedom in transition-metal oxides with orbital degeneracy, and it is equivalent to the SU(4) Heisenberg model of four-color fermionic atoms. We present simulation results for this model on various two-dimensional lattices obtained with infinite projected-entangled pair states (iPEPS), an efficient variational tensor-network ansatz for two dimensional wave functions in the thermodynamic limit. This approach can be seen as a two-dimensional generalization of matrix product states - the underlying ansatz of the density matrix renormalization group method. We find a rich variety of exotic phases: while on the square and checkerboard lattices the ground state exhibits dimer-Néel order and plaquette order, respectively, quantum fluctuations on the honeycomb lattice destroy any order, giving rise to a spin-orbital liquid. Our results are supported from flavor-wave theory and exact diagonalization. Furthermore, the properties of the spin-orbital liquid state on the honeycomb lattice are accurately accounted for by a projected variational wave-function based on the pi-flux state of fermions on the honeycomb lattice at 1/4-filling. In that state, correlations are algebraic because of the presence of a Dirac point at the Fermi level, suggesting that the ground state is an algebraic spin-orbital liquid. This model provides a good starting point to understand the recently discovered spin-orbital liquid behavior of Ba3CuSb2O9. The present results also suggest to choose optical lattices with honeycomb geometry in the search for quantum liquids in ultra-cold four-color fermionic atoms. We acknowledge the financial support from the Swiss National Science Foundation.

Multistage electronic nematic transitions in cuprate superconductors: A functional-renormalization-group analysis

NASA Astrophysics Data System (ADS)

Tsuchiizu, Masahisa; Kawaguchi, Kouki; Yamakawa, Youichi; Kontani, Hiroshi

2018-04-01

Recently, complex rotational symmetry-breaking phenomena have been discovered experimentally in cuprate superconductors. To find the realized order parameters, we study various unconventional charge susceptibilities in an unbiased way by applying the functional-renormalization-group method to the d -p Hubbard model. Without assuming the wave vector of the order parameter, we reveal that the most dominant instability is the uniform (q =0 ) charge modulation on the px and py orbitals, which possesses d symmetry. This uniform nematic order triggers another nematic p -orbital density wave along the axial (Cu-Cu) direction at Qa≈(π /2 ,0 ) . It is predicted that uniform nematic order is driven by the spin fluctuations in the pseudogap region, and another nematic density-wave order at q =Qa is triggered by the uniform order. The predicted multistage nematic transitions are caused by Aslamazov-Larkin-type fluctuation-exchange processes.

The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function.

PubMed

Xu, Enhua; Li, Shuhua

2015-03-07

An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods.

Calculating wave-generated bottom orbital velocities from surface-wave parameters

USGS Publications Warehouse

Wiberg, P.L.; Sherwood, C.R.

2008-01-01

Near-bed wave orbital velocities and shear stresses are important parameters in many sediment-transport and hydrodynamic models of the coastal ocean, estuaries, and lakes. Simple methods for estimating bottom orbital velocities from surface-wave statistics such as significant wave height and peak period often are inaccurate except in very shallow water. This paper briefly reviews approaches for estimating wave-generated bottom orbital velocities from near-bed velocity data, surface-wave spectra, and surface-wave parameters; MATLAB code for each approach is provided. Aspects of this problem have been discussed elsewhere. We add to this work by providing a method for using a general form of the parametric surface-wave spectrum to estimate bottom orbital velocity from significant wave height and peak period, investigating effects of spectral shape on bottom orbital velocity, comparing methods for calculating bottom orbital velocity against values determined from near-bed velocity measurements at two sites on the US east and west coasts, and considering the optimal representation of bottom orbital velocity for calculations of near-bed processes. Bottom orbital velocities calculated using near-bed velocity data, measured wave spectra, and parametric spectra for a site on the northern California shelf and one in the mid-Atlantic Bight compare quite well and are relatively insensitive to spectral shape except when bimodal waves are present with maximum energy at the higher-frequency peak. These conditions, which are most likely to occur at times when bottom orbital velocities are small, can be identified with our method as cases where the measured wave statistics are inconsistent with Donelan's modified form of the Joint North Sea Wave Project (JONSWAP) spectrum. We define the 'effective' forcing for wave-driven, near-bed processes as the product of the magnitude of forcing times its probability of occurrence, and conclude that different bottom orbital velocity statistics may be appropriate for different problems. ?? 2008 Elsevier Ltd.

D-Wave Electron-H, -He+, and -Li2+ Elastic Scattering and Photoabsorption in P States of Two-Electron Systems

NASA Technical Reports Server (NTRS)

Bhatia, A. K.

2014-01-01

In previous papers [A. K. Bhatia, Phys. Rev. A 85, 052708 (2012); 86, 032709 (2012); 87, 042705 (2013)] electron-H, -He+, and -Li2+ P-wave scattering phase shifts were calculated using the variational polarized orbital theory. This method is now extended to the singlet and triplet D-wave scattering in the elastic region. The long-range correlations are included in the Schrodinger equation by using the method of polarized orbitals variationally. Phase shifts are compared to those obtained by other methods. The present calculation provides results which are rigorous lower bonds to the exact phase shifts. Using the presently calculated D-wave and previously calculated S-wave continuum functions, photoionization of singlet and triplet P states of He and Li+ are also calculated, along with the radiative recombination rate coefficients at various electron temperatures.

Application of P-wave Hybrid Theory to the Scattering of Electrons from He+ and Resonances in He and H ion

NASA Technical Reports Server (NTRS)

Bhatia, A. K.

2012-01-01

The P-wave hybrid theory of electron-hydrogen elastic scattering [Phys. Rev. A 85, 052708 (2012)] is applied to the P-wave scattering from He ion. In this method, both short-range and long-range correlations are included in the Schroedinger equation at the same time, by using a combination of a modified method of polarized orbitals and the optical potential formalism. The short-correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia [Phys. Rev. A 69, 032714 (2004)]. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only a 20-term correlation function is needed in the wave function compared to the 220- term wave function required in the above-mentioned calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts. The lowest P-wave resonances in He atom and hydrogen ion have been calculated and compared with the results obtained using the Feshbach projection operator formalism [Phys. Rev. A, 11, 2018 (1975)]. It is concluded that accurate resonance parameters can be obtained by the present method, which has the advantage of including corrections due to neighboring resonances, bound states and the continuum in which these resonance are embedded.

Chem Ed Compacts

ERIC Educational Resources Information Center

Wolf, Walter A., Ed.

1977-01-01

Discusses the determination of eutectic composition, the mathematics of chemical equilibrium, the wave functions of one-electron orbitals, and the use of pharmacological agents in introductory chemistry courses. (SL)

Study of the low energy spectrum of titanium by using QMC methods

NASA Astrophysics Data System (ADS)

Buendía, E.; Caballero, M. A.; Gálvez, F. J.

2018-02-01

We study the ground state and the low energy excited states of Ti. Each variational wave function is a product of a Jastrow correlation factor by a model function obtained within the parameterized optimized effective potential (POEP) framework by using a configuration mixing. Near degeneracy effects between the orbitals 4s and 4p, as well as excitations to the 3d orbital due to the strong competition between 4s and 3d orbitals in transition metal atoms are taken into account. All electron calculations have been carried out by using quantum Monte Carlo techniques, variational and diffusion.

Publisher Correction: Imaging the square of the correlated two-electron wave function of a hydrogen molecule.

PubMed

Waitz, M; Bello, R Y; Metz, D; Lower, J; Trinter, F; Schober, C; Keiling, M; Lenz, U; Pitzer, M; Mertens, K; Martins, M; Viefhaus, J; Klumpp, S; Weber, T; Schmidt, L Ph H; Williams, J B; Schöffler, M S; Serov, V V; Kheifets, A S; Argenti, L; Palacios, A; Martín, F; Jahnke, T; Dörner, R

2018-06-05

The original version of this Article contained an error in the fifth sentence of the first paragraph of the 'Application on H 2 ' section of the Results, which incorrectly read 'The role of electron correlation is quite apparent in this presentation: Fig. 1a is empty for the uncorrelated Hartree-Fock wave function, since projection of the latter wave function onto the 2pσ u orbital is exactly zero, while this is not the case for the fully correlated wave function (Fig. 1d); also, Fig. 1b, c for the uncorrelated description are identical, while Fig. 1e, f for the correlated case are significantly different.' The correct version replaces 'Fig. 1e, f' with 'Fig. 2e and f'.

STM contrast of a CO dimer on a Cu(1 1 1) surface: a wave-function analysis.

PubMed

Gustafsson, Alexander; Paulsson, Magnus

2017-12-20

We present a method used to intuitively interpret the scanning tunneling microscopy (STM) contrast by investigating individual wave functions originating from the substrate and tip side. We use localized basis orbital density functional theory, and propagate the wave functions into the vacuum region at a real-space grid, including averaging over the lateral reciprocal space. Optimization by means of the method of Lagrange multipliers is implemented to perform a unitary transformation of the wave functions in the middle of the vacuum region. The method enables (i) reduction of the number of contributing tip-substrate wave function combinations used in the corresponding transmission matrix, and (ii) to bundle up wave functions with similar symmetry in the lateral plane, so that (iii) an intuitive understanding of the STM contrast can be achieved. The theory is applied to a CO dimer adsorbed on a Cu(1 1 1) surface scanned by a single-atom Cu tip, whose STM image is discussed in detail by the outlined method.

STM contrast of a CO dimer on a Cu(1 1 1) surface: a wave-function analysis

NASA Astrophysics Data System (ADS)

Gustafsson, Alexander; Paulsson, Magnus

2017-12-01

We present a method used to intuitively interpret the scanning tunneling microscopy (STM) contrast by investigating individual wave functions originating from the substrate and tip side. We use localized basis orbital density functional theory, and propagate the wave functions into the vacuum region at a real-space grid, including averaging over the lateral reciprocal space. Optimization by means of the method of Lagrange multipliers is implemented to perform a unitary transformation of the wave functions in the middle of the vacuum region. The method enables (i) reduction of the number of contributing tip-substrate wave function combinations used in the corresponding transmission matrix, and (ii) to bundle up wave functions with similar symmetry in the lateral plane, so that (iii) an intuitive understanding of the STM contrast can be achieved. The theory is applied to a CO dimer adsorbed on a Cu(1 1 1) surface scanned by a single-atom Cu tip, whose STM image is discussed in detail by the outlined method.

GAUSSIAN 76: An ab initio Molecular Orbital Program

DOE R&D Accomplishments Database

Binkley, J. S.; Whiteside, R.; Hariharan, P. C.; Seeger, R.; Hehre, W. J.; Lathan, W. A.; Newton, M. D.; Ditchfield, R.; Pople, J. A.

1978-01-01

Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type Gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell (UHF) wave functions can be obtained. Facilities are provided for geometry optimization to potential minima and for limited potential surface scans.

Generation of THz Wave with Orbital Angular Momentum by Graphene Patch Reflectarray

DTIC Science & Technology

2015-07-01

potential to significantly increase spectral efficiency and channel capacity for wireless communication [1]. A few techniques have been reported to...plane wave. The graphene-based OAM generation is very promising for future applications in THz wireless communication . ACKNOWLEDGEMENT This work is... Dyadic Green’s functions and guided surface waves for a surface conductivity model of graphene,” Journal of Applied Physics, vol. 103, no. 6, pp

Electron-positron momentum density in Tl 2Ba 2CuO 6

NASA Astrophysics Data System (ADS)

Barbiellini, B.; Gauthier, M.; Hoffmann, L.; Jarlborg, T.; Manuel, A. A.; Massidda, S.; Peter, M.; Triscone, G.

1994-08-01

We present calculations of the electron-positron momentum density for the high- Tc superconductor Tl 2Ba 2CuO 6, together with some preliminary two-dimensional angular correlation of the annihilation radiation (2D-ACAR) measurements. The calculations are based on the first-principles electronic structure obtained using the full-potential linearized augmented plane wave (FLAPW) and the linear muffin-tin orbital (LMTO) methods. We also use a linear combination of the atomic orbitals-molecular orbital method (LCAO-MO) to discuss orbital contributions to the anisotropies. Some agreement between calculated and measured 2D-ACAR anisotropies encourage sample improvement for further Fermi surface investigations. Indeed, our results indicate a non-negligle overlap of the positron wave function with the CuOo 2 plane electrons. Therefore, this compound may be well suited for investigating the relevant CuO 2 Fermi surface by 2D-ACAR.

Variations in plasma wave intensity with distance along the electron foreshock boundary at Venus

NASA Technical Reports Server (NTRS)

Crawford, G. K.; Strangeway, R. J.; Russell, C. T.

1991-01-01

Plasma waves are observed in the solar wind upstream of the Venus bow shock by the Pioneer Venus Orbiter. These wave signatures occur during periods when the interplanetary magnetic field through the spacecraft position intersects the bow shock, thereby placing the spacecraft in the foreshock region. Wave intensity is analyzed as a function of distance along the electron foreshock boundary. It is found that the peak wave intensity may increase along the foreshock boundary from the tangent point to a maximum value at several Venus radii, then decrease in intensity with subsequent increase in distance. These observations could be associated with the instability process: the instability of the distribution function increasing with distance from the tangent point to saturation at the peak. Thermalization of the beam for distances beyond this point could reduce the distribution function instability resulting in weaker wave signatures.

On the importance of local orbitals using second energy derivatives for d and f electrons

NASA Astrophysics Data System (ADS)

Karsai, Ferenc; Tran, Fabien; Blaha, Peter

2017-11-01

The all-electron linearized augmented plane wave (LAPW) methods are among the most accurate to solve the Kohn-Sham equations of density functional theory for periodic solids. In the LAPW methods, the unit cell is partitioned into spheres surrounding the atoms, inside which the wave functions are expanded into spherical harmonics, and the interstitial region, where the wave functions are expanded in Fourier series. Recently, Michalicek et al. (2013) reported an analysis of the so-called linearization error, which is inherent to the basis functions inside the spheres, and advocated the use of local orbital basis functions involving the second energy derivative of the radial part (HDLO). In the present work, we report the implementation of such basis functions into the WIEN2k code, and discuss in detail the improvement in terms of accuracy. From our tests, which involve atoms from the whole periodic table, it is concluded that for ground-state properties (e.g., equilibrium volume) the use of HDLO is necessary only for atoms with d or f electrons in the valence and large atomic spheres. For unoccupied states which are not too high above the Fermi energy, HDLO systematically improve the band structure, which may be of importance for the calculation of optical properties.

Correlation between ground state and orbital anisotropy in heavy fermion materials

DOE PAGES

Willers, Thomas; Strigari, Fabio; Hu, Zhiwei; ...

2015-02-09

The interplay of structural, orbital, charge, and spin degrees of freedom is at the heart of many emergent phenomena, including superconductivity. We find that unraveling the underlying forces of such novel phases is a great challenge because it not only requires understanding each of these degrees of freedom, it also involves accounting for the interplay between them. Cerium-based heavy fermion compounds are an ideal playground for investigating these interdependencies, and we present evidence for a correlation between orbital anisotropy and the ground states in a representative family of materials. We have measured the 4f crystal-electric field ground-state wave functions ofmore » the strongly correlated materials CeRh 1₋xIr xIn 5 with great accuracy using linear polarization-dependent soft X-ray absorption spectroscopy. These measurements show that these wave functions correlate with the ground-state properties of the substitution series, which covers long-range antiferromagnetic order, unconventional superconductivity, and coexistence of these two states.« less

Computing many-body wave functions with guaranteed precision: the first-order Møller-Plesset wave function for the ground state of helium atom.

PubMed

Bischoff, Florian A; Harrison, Robert J; Valeev, Edward F

2012-09-14

We present an approach to compute accurate correlation energies for atoms and molecules using an adaptive discontinuous spectral-element multiresolution representation for the two-electron wave function. Because of the exponential storage complexity of the spectral-element representation with the number of dimensions, a brute-force computation of two-electron (six-dimensional) wave functions with high precision was not practical. To overcome the key storage bottlenecks we utilized (1) a low-rank tensor approximation (specifically, the singular value decomposition) to compress the wave function, and (2) explicitly correlated R12-type terms in the wave function to regularize the Coulomb electron-electron singularities of the Hamiltonian. All operations necessary to solve the Schrödinger equation were expressed so that the reconstruction of the full-rank form of the wave function is never necessary. Numerical performance of the method was highlighted by computing the first-order Møller-Plesset wave function of a helium atom. The computed second-order Møller-Plesset energy is precise to ~2 microhartrees, which is at the precision limit of the existing general atomic-orbital-based approaches. Our approach does not assume special geometric symmetries, hence application to molecules is straightforward.

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems.

PubMed

Ghosh, Soumen; Cramer, Christopher J; Truhlar, Donald G; Gagliardi, Laura

2017-04-01

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e. , systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. We recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functional theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet-triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet-triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.

Tree Tensor Network State with Variable Tensor Order: An Efficient Multireference Method for Strongly Correlated Systems

PubMed Central

2015-01-01

We study the tree-tensor-network-state (TTNS) method with variable tensor orders for quantum chemistry. TTNS is a variational method to efficiently approximate complete active space (CAS) configuration interaction (CI) wave functions in a tensor product form. TTNS can be considered as a higher order generalization of the matrix product state (MPS) method. The MPS wave function is formulated as products of matrices in a multiparticle basis spanning a truncated Hilbert space of the original CAS-CI problem. These matrices belong to active orbitals organized in a one-dimensional array, while tensors in TTNS are defined upon a tree-like arrangement of the same orbitals. The tree-structure is advantageous since the distance between two arbitrary orbitals in the tree scales only logarithmically with the number of orbitals N, whereas the scaling is linear in the MPS array. It is found to be beneficial from the computational costs point of view to keep strongly correlated orbitals in close vicinity in both arrangements; therefore, the TTNS ansatz is better suited for multireference problems with numerous highly correlated orbitals. To exploit the advantages of TTNS a novel algorithm is designed to optimize the tree tensor network topology based on quantum information theory and entanglement. The superior performance of the TTNS method is illustrated on the ionic-neutral avoided crossing of LiF. It is also shown that the avoided crossing of LiF can be localized using only ground state properties, namely one-orbital entanglement. PMID:25844072

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts.

PubMed

Knizia, Gerald

2013-11-12

Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an exceptionally simple algebraic construction allows for defining atomic core and valence orbitals, polarized by the molecular environment, which can exactly represent self-consistent field wave functions. This construction provides an unbiased and direct connection between quantum chemistry and empirical chemical concepts, and can be used, for example, to calculate the nature of bonding in molecules, in chemical terms, from first principles. In particular, we find consistency with electronegativities (χ), C 1s core-level shifts, resonance substituent parameters (σR), Lewis structures, and oxidation states of transition-metal complexes.

A semi-analytical method to evaluate the dielectric response of a tokamak plasma accounting for drift orbit effects

NASA Astrophysics Data System (ADS)

Van Eester, Dirk

2005-03-01

A semi-analytical method is proposed to evaluate the dielectric response of a plasma to electromagnetic waves in the ion cyclotron domain of frequencies in a D-shaped but axisymmetric toroidal geometry. The actual drift orbit of the particles is accounted for. The method hinges on subdividing the orbit into elementary segments in which the integrations can be performed analytically or by tabulation, and it relies on the local book-keeping of the relation between the toroidal angular momentum and the poloidal flux function. Depending on which variables are chosen, the method allows computation of elementary building blocks for either the wave or the Fokker-Planck equation, but the accent is mainly on the latter. Two types of tangent resonance are distinguished.

Study to investigate and evaluate means of optimizing the Ku-band communication function for the space shuttle

NASA Technical Reports Server (NTRS)

Simon, M. K.; Udalov, S.; Huth, G. K.

1976-01-01

The forward link of the overall Ku-band communication system consists of the ground- TDRS-orbiter communication path. Because the last segment of the link is directed towards a relatively low orbiting shuttle, a PN code is used to reduce the spectral density. A method is presented for incorporating code acquisition and tracking functions into the orbiter's Ku-band receiver. Optimization of a three channel multiplexing technique is described. The importance of Costas loop parameters to provide false lock immunity for the receiver, and the advantage of using a sinusoidal subcarrier waveform, rather than square wave, are discussed.

Plane-Wave Implementation and Performance of à-la-Carte Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious Cases.

PubMed

Bircher, Martin P; Rothlisberger, Ursula

2018-06-12

Linear-response time-dependent density functional theory (LR-TD-DFT) has become a valuable tool in the calculation of excited states of molecules of various sizes. However, standard generalized-gradient approximation and hybrid exchange-correlation (xc) functionals often fail to correctly predict charge-transfer (CT) excitations with low orbital overlap, thus limiting the scope of the method. The Coulomb-attenuation method (CAM) in the form of the CAM-B3LYP functional has been shown to reliably remedy this problem in many CT systems, making accurate predictions possible. However, in spite of a rather consistent performance across different orbital overlap regimes, some pitfalls remain. Here, we present a fully flexible and adaptable implementation of the CAM for Γ-point calculations within the plane-wave pseudopotential molecular dynamics package CPMD and explore how customized xc functionals can improve the optical spectra of some notorious cases. We find that results obtained using plane waves agree well with those from all-electron calculations employing atom-centered bases, and that it is possible to construct a new Coulomb-attenuated xc functional based on simple considerations. We show that such a functional is able to outperform CAM-B3LYP in some cases, while retaining similar accuracy in systems where CAM-B3LYP performs well.

Three-Wave Gas Journal Bearing Behavior With Shaft Runout

NASA Technical Reports Server (NTRS)

Dimofte, Florin; Hendricks, Robert C.

1997-01-01

Experimental orbits of a free-mounted, three-wave gas journal bearing housing were recorded and compared to transient predicted orbits. The shaft was mounted eccentric with a fixed runout. Experimental observations for both the absolute bearing housing center orbits and the relative bearing housing center to shaft center orbits are in good agreement with the predictions. The sub-synchronous whirl motion generated by the fluid film was found experimentally and predicted theoretically for certain speeds. A three-wave journal bearing can run stably under dynamic loads with orbits well inside the bearing clearance. Moreover, the orbits are almost circular free of the influence of bearing wave shape.

Orbital stability of solitary waves for generalized Boussinesq equation with two nonlinear terms

NASA Astrophysics Data System (ADS)

Zhang, Weiguo; Li, Xiang; Li, Shaowei; Chen, Xu

2018-06-01

This paper investigates the orbital stability and instability of solitary waves for the generalized Boussinesq equation with two nonlinear terms. Firstly, according to the theory of Grillakis-Shatah-Strauss orbital stability, we present the general results to judge orbital stability of the solitary waves. Further, we deduce the explicit expression of discrimination d‧‧(c) to judge the stability of the two solitary waves, and give the stable wave speed interval. Moreover, we analyze the influence of the interaction between two nonlinear terms on the stable wave speed interval, and give the maximal stable range for the wave speed. Finally, some conclusions are given in this paper.

A Finite-Orbit-Width Fokker-Planck solver for modeling of energetic particle interactions with waves, with application to Helicons in ITER

NASA Astrophysics Data System (ADS)

Petrov, Yuri V.; Harvey, R. W.

2017-10-01

The bounce-average (BA) finite-difference Fokker-Planck (FP) code CQL3D [1,2] now includes the essential physics to describe the RF heating of Finite-Orbit-Width (FOW) ions in tokamaks. The FP equation is reformulated in terms of Constants-Of-Motion coordinates, which we select to be particle speed, pitch angle, and major radius on the equatorial plane thus obtaining the distribution function directly at this location. Full-orbit, low collisionality neoclassical radial transport emerges from averaging the local friction and diffusion coefficients along guiding center orbits. Similarly, the BA of local quasilinear RF diffusion terms gives rise to additional radial transport. The local RF electric field components needed for the BA operator are usually obtained by a ray-tracing code, such as GENRAY, or in conjunction with full-wave codes. As a new, practical application, the CQL3D-FOW version is used for simulation of alpha-particle heating by high-harmonic waves in ITER. Coupling of high harmonic or helicon fast waves power to electrons is a promising current drive (CD) scenario for high beta plasmas. However, the efficiency of current drive can be diminished by parasitic channeling of RF power into fast ions, such as alphas, through finite Larmor-radius effects. We investigate possibilities to reduce the fast ion heating in CD scenarios.

Photoionization of furan from the ground and excited electronic states.

PubMed

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.

Classification and asymptotic scaling of the light-cone wave-function amplitudes of hadrons

DOE PAGES

Ji, Xiangdong; Ma, Jian-Ping; Yuan, Feng

2004-01-29

Here we classify the hadron light-cone wave-function amplitudes in terms of parton helicity, orbital angular momentum, and quark-flavor and color symmetries. We show in detail how this is done for the pion, ρ meson, nucleon, and delta resonance up to and including three partons. For the pion and nucleon, we also consider four-parton amplitudes. Using the scaling law derived previously, we show how these amplitudes scale in the limit that all parton transverse momenta become large.

Application of P-wave hybrid theory to the scattering of electrons from He+ and resonances in He and H-

NASA Astrophysics Data System (ADS)

Bhatia, A. K.

2012-09-01

The P-wave hybrid theory of electron-hydrogen elastic scattering [Bhatia, Phys. Rev. A10.1103/PhysRevA.85.052708 85, 052708 (2012)] is applied to the P-wave scattering from He ion. In this method, both short-range and long-range correlations are included in the Schrödinger equation at the same time, by using a combination of a modified method of polarized orbitals and the optical potential formalism. The short-range-correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia [Phys. Rev. A10.1103/PhysRevA.69.032714 69, 032714 (2004)]. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only a 20-term correlation function is needed in the wave function compared to the 220-term wave function required in the above-mentioned calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts. The lowest P-wave resonances in He atom and hydrogen ion have also been calculated and compared with the results obtained using the Feshbach projection operator formalism [Bhatia and Temkin, Phys. Rev. A10.1103/PhysRevA.11.2018 11, 2018 (1975)] and also with the results of other calculations. It is concluded that accurate resonance parameters can be obtained by the present method, which has the advantage of including corrections due to neighboring resonances, bound states, and the continuum in which these resonances are embedded.

Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians.

PubMed

Stanke, Monika; Palikot, Ewa; Kȩdziera, Dariusz; Adamowicz, Ludwik

2016-12-14

An algorithm for calculating the first-order electronic orbit-orbit magnetic interaction correction for an electronic wave function expanded in terms of all-electron explicitly correlated molecular Gaussian (ECG) functions with shifted centers is derived and implemented. The algorithm is tested in calculations concerning the H 2 molecule. It is also applied in calculations for LiH and H 3 + molecular systems. The implementation completes our work on the leading relativistic correction for ECGs and paves the way for very accurate ECG calculations of ground and excited potential energy surfaces (PESs) of small molecules with two and more nuclei and two and more electrons, such as HeH - , H 3 + , HeH 2 + , and LiH 2 + . The PESs will be used to determine rovibrational spectra of the systems.

Localization of holes near charged defects in orbitally degenerate, doped Mott insulators

NASA Astrophysics Data System (ADS)

Avella, Adolfo; Oleś, Andrzej M.; Horsch, Peter

2018-05-01

We study the role of charged defects, disorder and electron-electron (e-e) interactions in a multiband model for t2g electrons in vanadium perovskites R1-xCaxVO3 (R = La,…,Y). By means of unrestricted Hartree-Fock calculations, we find that the atomic multiplet structure persists up to 50% Ca doping. Using the inverse participation number, we explore the degree of localization and its doping dependence for all electronic states. The observation of strongly localized wave functions is consistent with our conjecture that doped holes form spin-orbital polarons that are strongly bound to the charged Ca2+ defects. Interestingly, the long-range e-e interactions lead to a discontinuity in the wave function size across the chemical potential, where the electron removal states are more localized than the addition states.

Global Characteristics of Electromagnetic Ion Cyclotron Waves Deduced From Swarm Satellites

NASA Astrophysics Data System (ADS)

Kim, Hyangpyo; Hwang, Junga; Park, Jaeheung; Bortnik, Jacob; Lee, Jaejin

2018-02-01

It is well known that electromagnetic ion cyclotron (EMIC) waves play an important role in controlling particle dynamics inside the Earth's magnetosphere, especially in the outer radiation belt. In order to understand the results of wave-particle interactions due to EMIC waves, it is important to know how the waves are distributed and what features they have. In this paper, we present some statistical analyses on the spatial distribution of EMIC waves in the low Earth orbit by using Swarm satellites from December 2013 to June 2017 ( 3.5 years) as a function of magnetic local time, magnetic latitude, and magnetic longitude. We also study the wave characteristics such as ellipticity, wave normal angle, peak frequency, and wave power using our automatic wave detection algorithm based on the method of Bortnik et al. (2007, https://doi.org/10.1029/2006JA011900). We also investigate the geomagnetic control of the EMIC waves by comparing with geomagnetic activity represented by Kp and Dst indices. We find that EMIC waves are detected with a peak occurrence rate at midlatitude including subauroral region, dawn sector (3-7 magnetic local time), and linear polarization dominated with an oblique propagating direction to the background magnetic field. In addition, our result shows that the waves have some relation with geomagnetic activity; that is, they occur preferably during the geomagnetic storm's late recovery phase at low Earth orbit.

A connection between domain-averaged Fermi hole orbitals and electron number distribution functions in real space.

PubMed

Francisco, E; Martín Pendás, A; Blanco, M A

2009-09-28

We show in this article how for single-determinant wave functions the one-electron functions derived from the diagonalization of the Fermi hole, averaged over an arbitrary domain Omega of real space, and expressed in terms of the occupied canonical orbitals, describe coarse-grained statistically independent electrons. With these domain-averaged Fermi hole (DAFH) orbitals, the full electron number distribution function (EDF) is given by a simple product of one-electron events. This useful property follows from the simultaneous orthogonality of the DAFH orbitals in Omega, Omega(')=R(3)-Omega, and R(3). We also show how the interfragment (shared electron) delocalization index, delta(Omega,Omega(')), transforms into a sum of one-electron DAFH contributions. Description of chemical bonding in terms of DAFH orbitals provides a vivid picture relating bonding and delocalization in real space. DAFH and EDF analyses are performed on several test systems to illustrate the close relationship between both concepts. Finally, these analyses clearly prove how DAFH orbitals well localized in Omega or Omega(') can be simply ignored in computing the EDFs and/or delta(Omega,Omega(')), and thus do not contribute to the chemical bonding between the two fragments.

SU (N ) spin-wave theory: Application to spin-orbital Mott insulators

NASA Astrophysics Data System (ADS)

Dong, Zhao-Yang; Wang, Wei; Li, Jian-Xin

2018-05-01

We present the application of the SU (N ) spin-wave theory to spin-orbital Mott insulators whose ground states exhibit magnetic orders. When taking both spin and orbital degrees of freedom into account rather than projecting Hilbert space onto the Kramers doublet, which is the lowest spin-orbital locked energy levels, the SU (N ) spin-wave theory should take the place of the SU (2 ) one due to the inevitable spin-orbital multipole exchange interactions. To implement the application, we introduce an efficient general local mean-field method, which involves all local fluctuations, and develop the SU (N ) linear spin-wave theory. Our approach is tested firstly by calculating the multipolar spin-wave spectra of the SU (4 ) antiferromagnetic model. Then, we apply it to spin-orbital Mott insulators. It is revealed that the Hund's coupling would influence the effectiveness of the isospin-1 /2 picture when the spin-orbital coupling is not large enough. We further carry out the SU (N ) spin-wave calculations of two materials, α -RuCl3 and Sr2IrO4 , and find that the magnonic and spin-orbital excitations are consistent with experiments.

LETTER TO THE EDITOR: Two-centre exchange integrals for complex exponent Slater orbitals

NASA Astrophysics Data System (ADS)

Kuang, Jiyun; Lin, C. D.

1996-12-01

The one-dimensional integral representation for the Fourier transform of a two-centre product of B functions (finite linear combinations of Slater orbitals) with real parameters is generalized to include B functions with complex parameters. This one-dimensional integral representation allows for an efficient method of calculating two-centre exchange integrals with plane-wave electronic translational factors (ETF) over Slater orbitals of real/complex exponents. This method is a significant improvement on the previous two-dimensional quadrature method of the integrals. A new basis set of the form 0953-4075/29/24/005/img1 is proposed to improve the description of pseudo-continuum states in the close-coupling treatment of ion - atom collisions.

Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom

ERIC Educational Resources Information Center

Baseden, Kyle A.; Tye, Jesse W.

2014-01-01

Density functional theory (DFT) is a type of electronic structure calculation that has rapidly gained popularity. In this article, we provide a step-by-step demonstration of a DFT calculation by hand on the helium atom using Slater's X-Alpha exchange functional on a single Gaussian-type orbital to represent the atomic wave function. This DFT…

Seniority number description of potential energy surfaces: Symmetric dissociation of water, N{sub 2}, C{sub 2}, and Be{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bytautas, Laimutis; Scuseria, Gustavo E.; Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589

2015-09-07

The present study further explores the concept of the seniority number (Ω) by examining different configuration interaction (CI) truncation strategies in generating compact wave functions in a systematic way. While the role of Ω in addressing static (strong) correlation problem has been addressed in numerous previous studies, the usefulness of seniority number in describing weak (dynamic) correlation has not been investigated in a systematic way. Thus, the overall objective in the present work is to investigate the role of Ω in addressing also dynamic electron correlation in addition to the static correlation. Two systematic CI truncation strategies are compared beyondmore » minimal basis sets and full valence active spaces. One approach is based on the seniority number (defined as the total number of singly occupied orbitals in a determinant) and another is based on an excitation-level limitation. In addition, molecular orbitals are energy-optimized using multiconfigurational-self-consistent-field procedure for all these wave functions. The test cases include the symmetric dissociation of water (6-31G), N{sub 2} (6-31G), C{sub 2} (6-31G), and Be{sub 2} (cc-pVTZ). We find that the potential energy profile for H{sub 2}O dissociation can be reasonably well described using only the Ω = 0 sector of the CI wave function. For the Be{sub 2} case, we show that the full CI potential energy curve (cc-pVTZ) is almost exactly reproduced using either Ω-based (including configurations having up to Ω = 2 in the virtual-orbital-space) or excitation-based (up to single-plus-double-substitutions) selection methods, both out of a full-valence-reference function. Finally, in dissociation cases of N{sub 2} and C{sub 2}, we shall also consider novel hybrid wave functions obtained by a union of a set of CI configurations representing the full valence space and a set of CI configurations where seniority-number restriction is imposed for a complete set (full-valence-space and virtual) of correlated molecular orbitals, simultaneously. We discuss the usefulness of the seniority number concept in addressing both static and dynamic electron correlation problems along dissociation paths.« less

Quantum Theory of Orbital Magnetization and Its Generalization to Interacting Systems

NASA Astrophysics Data System (ADS)

Shi, Junren; Vignale, G.; Xiao, Di; Niu, Qian

2007-11-01

Based on standard perturbation theory, we present a full quantum derivation of the formula for the orbital magnetization in periodic systems. The derivation is generally valid for insulators with or without a Chern number, for metals at zero or finite temperatures, and at weak as well as strong magnetic fields. The formula is shown to be valid in the presence of electron-electron interaction, provided the one-electron energies and wave functions are calculated self-consistently within the framework of the exact current and spin-density functional theory.

Reliability of the pair-defect-sum approximation for the strength of valence-bond orbitals

PubMed Central

Pauling, Linus; Herman, Zelek S.; Kamb, Barclay J.

1982-01-01

The pair-defect-sum approximation to the bond strength of a hybrid orbital (angular wave functions only) is compared to the rigorous value as a function of bond angle for seven types of bonding situations, with between three and eight bond directions equivalent by geometrical symmetry operations and with only one independent bond angle. The approximation is seen to be an excellent one in all cases, and the results provide a rationale for the application of this approximation to a variety of problems. PMID:16593167

Evolution of ground-state wave function in CeCoIn5 upon Cd or Sn doping

NASA Astrophysics Data System (ADS)

Chen, K.; Strigari, F.; Sundermann, M.; Hu, Z.; Fisk, Z.; Bauer, E. D.; Rosa, P. F. S.; Sarrao, J. L.; Thompson, J. D.; Herrero-Martin, J.; Pellegrin, E.; Betto, D.; Kummer, K.; Tanaka, A.; Wirth, S.; Severing, A.

2018-01-01

We present linear polarization-dependent soft-x-ray absorption spectroscopy data at the Ce M4 ,5 edges of Cd- and Sn-doped CeCoIn5. The 4 f ground-state wave functions have been determined for their superconducting, antiferromagnetic, and paramagnetic ground states. The absence of changes in the wave functions in CeCo (In1-xCdx) 5 suggests that the 4 f -conduction-electron (c f ) hybridization is not affected by global Cd doping, thus supporting the interpretation of magnetic droplets nucleating long-range magnetic order. This is contrasted by changes in the wave function due to Sn substitution. Increasing Sn in CeCo (In1-ySny) 5 compresses the 4 f orbitals into the tetragonal plane of these materials, suggesting enhanced c f hybridization with the in-plane In(1) atoms and a homogeneous altering of the electronic structure. As these experiments show, the 4 f wave functions are a very sensitive probe of small changes in the hybridization of 4 f and conduction electrons, even conveying information about direction dependencies.

Dynamic cross correlation studies of wave particle interactions in ULF phenomena

NASA Technical Reports Server (NTRS)

Mcpherron, R. L.

1979-01-01

Magnetic field observations made by satellites in the earth's magnetic field reveal a wide variety of ULF waves. These waves interact with the ambient particle populations in complex ways, causing modulation of the observed particle fluxes. This modulation is found to be a function of species, pitch angle, energy and time. The characteristics of this modulation provide information concerning the wave mode and interaction process. One important characteristic of wave-particle interactions is the phase of the particle flux modulation relative to the magnetic field variations. To display this phase as a function of time a dynamic cross spectrum program has been developed. The program produces contour maps in the frequency time plane of the cross correlation coefficient between any particle flux time series and the magnetic field vector. This program has been utilized in several studies of ULF wave-particle interactions at synchronous orbit.

On the Bonding in Fe2(CO)9

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.

1986-01-01

The bonding in Fe2(CO)9 is analyzed using an self consistend field (SCF) wave function for a large basis set. There is no direct Fe-Fe metal-metal bond. The bridging CO's hold the two Fe(CO)3 fragments together by a sigma donation into the empty Fe-Fe d pi orbital and metal donation from the d pi* orbital into the CO 2pi* orbital. The bonding of the terminal CO is similar to that in Ni(CO)4 and the equatorial groups in Fe(CO)5.

Hall viscosity of hierarchical quantum Hall states

NASA Astrophysics Data System (ADS)

Fremling, M.; Hansson, T. H.; Suorsa, J.

2014-03-01

Using methods based on conformal field theory, we construct model wave functions on a torus with arbitrary flat metric for all chiral states in the abelian quantum Hall hierarchy. These functions have no variational parameters, and they transform under the modular group in the same way as the multicomponent generalizations of the Laughlin wave functions. Assuming the absence of Berry phases upon adiabatic variations of the modular parameter τ, we calculate the quantum Hall viscosity and find it to be in agreement with the formula, given by Read, which relates the viscosity to the average orbital spin of the electrons. For the filling factor ν =2/5 Jain state, which is at the second level in the hierarchy, we compare our model wave function with the numerically obtained ground state of the Coulomb interaction Hamiltonian in the lowest Landau level, and find very good agreement in a large region of the complex τ plane. For the same example, we also numerically compute the Hall viscosity and find good agreement with the analytical result for both the model wave function and the numerically obtained Coulomb wave function. We argue that this supports the notion of a generalized plasma analogy that would ensure that wave functions obtained using the conformal field theory methods do not acquire Berry phases upon adiabatic evolution.

A well-scaling natural orbital theory

DOE PAGES

Gebauer, Ralph; Cohen, Morrel H.; Car, Roberto

2016-11-01

Here, we introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree–Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals ofmore » the oneparticle density matrix.« less

A well-scaling natural orbital theory

PubMed Central

Gebauer, Ralph; Cohen, Morrel H.; Car, Roberto

2016-01-01

We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree–Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals of the one-particle density matrix. PMID:27803328

Orbital-selective pairing and superconductivity in iron selenides

NASA Astrophysics Data System (ADS)

Nica, Emilian M.; Yu, Rong; Si, Qimiao

2017-12-01

An important challenge in condensed matter physics is understanding iron-based superconductors. Among these systems, the iron selenides hold the record for highest superconducting transition temperature and pose especially striking puzzles regarding the nature of superconductivity. The pairing state of the alkaline iron selenides appears to be of d-wave type based on the observation of a resonance mode in neutron scattering, while it seems to be of s-wave type from the nodeless gaps observed everywhere on the Fermi surface. Here we propose an orbital-selective pairing state, dubbed sτ3, as a natural explanation of these disparate properties. The pairing function, containing a matrix τ3 in the basis of 3d-electron orbitals, does not commute with the kinetic part of the Hamiltonian. This dictates the existence of both intraband and interband pairing terms in the band basis. A spin resonance arises from a d-wave-type sign change in the intraband pairing component, whereas the quasiparticle excitation is fully gapped on the FS due to an s-wave-like form factor associated with the addition in quadrature of the intraband and interband pairing terms. We demonstrate that this pairing state is energetically favored when the electron correlation effects are orbitally selective. More generally, our results illustrate how the multiband nature of correlated electrons affords unusual types of superconducting states, thereby shedding new light not only on the iron-based materials but also on a broad range of other unconventional superconductors such as heavy fermion and organic systems.

Orbital stability of solitary waves for Kundu equation

NASA Astrophysics Data System (ADS)

Zhang, Weiguo; Qin, Yinghao; Zhao, Yan; Guo, Boling

In this paper, we consider the Kundu equation which is not a standard Hamiltonian system. The abstract orbital stability theory proposed by Grillakis et al. (1987, 1990) cannot be applied directly to study orbital stability of solitary waves for this equation. Motivated by the idea of Guo and Wu (1995), we construct three invariants of motion and use detailed spectral analysis to obtain orbital stability of solitary waves for Kundu equation. Since Kundu equation is more complex than the derivative Schrödinger equation, we utilize some techniques to overcome some difficulties in this paper. It should be pointed out that the results obtained in this paper are more general than those obtained by Guo and Wu (1995). We present a sufficient condition under which solitary waves are orbitally stable for 2c+sυ<0, while Guo and Wu (1995) only considered the case 2c+sυ>0. We obtain the results on orbital stability of solitary waves for the derivative Schrödinger equation given by Colin and Ohta (2006) as a corollary in this paper. Furthermore, we obtain orbital stability of solitary waves for Chen-Lee-Lin equation and Gerdjikov-Ivanov equation, respectively.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

NASA Astrophysics Data System (ADS)

de Wijs, G. A.; Laskowski, R.; Blaha, P.; Havenith, R. W. A.; Kresse, G.; Marsman, M.

2017-02-01

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations.

PubMed

de Wijs, G A; Laskowski, R; Blaha, P; Havenith, R W A; Kresse, G; Marsman, M

2017-02-14

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

Wave Journal Bearings Under Dynamic Loads

NASA Technical Reports Server (NTRS)

Hendricks, Robert C.; Dimofte, Florin

2002-01-01

The dynamic behavior of the wave journal bearing was determined by running a three-wave bearing with an eccentrically mounted shaft. A transient analysis was developed and used to predict numerical data for the experimental cases. The three-wave journal bearing ran stably under dynamic loads with orbits well inside the bearing clearance. The orbits were almost circular and nearly free of the influence of, but dynamically dependent on, bearing wave shape. Experimental observations for both the absolute bearing-housing-center orbits and the relative bearing-housing-center-to-shaft-center orbits agreed well with the predictions. Moreover, the subsynchronous whirl motion generated by the fluid film was found experimentally and predicted theoretically for certain speeds.

Spiraling Light with Magnetic Metamaterial Quarter-Wave Turbines.

PubMed

Zeng, Jinwei; Luk, Ting S; Gao, Jie; Yang, Xiaodong

2017-09-19

Miniaturized quarter-wave plate devices empower spin to orbital angular momentum conversion and vector polarization formation, which serve as bridges connecting conventional optical beam and structured light. Enabling the manipulability of additional dimensions as the complex polarization and phase of light, quarter-wave plate devices are essential for exploring a plethora of applications based on orbital angular momentum or vector polarization, such as optical sensing, holography, and communication. Here we propose and demonstrate the magnetic metamaterial quarter-wave turbines at visible wavelength to produce radially and azimuthally polarized vector vortices from circularly polarized incident beam. The magnetic metamaterials function excellently as quarter-wave plates at single wavelength and maintain the quarter-wave phase retardation in broadband, while the turbine blades consist of multiple polar sections, each of which contains homogeneously oriented magnetic metamaterial gratings near azimuthal or radial directions to effectively convert circular polarization to linear polarization and induce phase shift under Pancharatnum-Berry's phase principle. The perspective concept of multiple polar sections of magnetic metamaterials can extend to other analogous designs in the strongly coupled nanostructures to accomplish many types of light phase-polarization manipulation and structured light conversion in the desired manner.

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

DOE PAGES

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.; ...

2017-01-19

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

Investigation of the i 13 / 2 neutron orbital in the Sn 132 region: New excited levels in Sb 135

DOE Office of Scientific and Technical Information (OSTI.GOV)

Korgul, A.; Ba̧czyk, P.; Urban, W.

2015-02-01

Excited states in Sb-135, populated in spontaneous fission of Cm-248, are studied by means of prompt gamma spectroscopy, using the EUROGAM2 detector array. New excited states containing the neutron i(13/2) orbital in their wave functions are proposed. A more accurate value of the i(13/2) neutron single-particle energy in the Sn-132 core potential is determined

Problematic p-benzyne: Orbital instabilities, biradical character, and broken symmetry

NASA Astrophysics Data System (ADS)

Crawford, T. Daniel; Kraka, Elfi; Stanton, John F.; Cremer, Dieter

2001-06-01

The equilibrium geometry, harmonic vibrational frequencies, and infrared transition intensities of p-benzyne were calculated at the MBPT(2), SDQ-MBPT(4), CCSD, and CCSD(T) levels of theory using different reference wave functions obtained from restricted and unrestricted Hartree-Fock (RHF and UHF), restricted Brueckner (RB) orbital, and Generalized Valence Bond (GVB) theory. RHF erroneously describes p-benzyne as a closed-shell singlet rather than a singlet biradical, which leads to orbital near-instabilities in connection with the mixing of orbital pairs b1u-ag (HOMO-LUMO), b2g-ag (HOMO-1-LUMO), and b1g-ag (HOMO-2-LUMO). Vibrational modes of the corresponding symmetries cause method-dependent anomalous increases (unreasonable force constants and infrared intensities) or decreases in the energy (breaking of the D2h symmetry of the molecular framework of p-benzyne). This basic failure of the RHF starting function is reduced by adding dynamic electron correlation. However RHF-MBPT(2), RHF-SDQ-MBPT(4), RHF-CCSD, RB-CCD, and RHF-CCSD(T) descriptions of p-benzyne are still unreliable as best documented by the properties of the b1u-, b2g-, and b1g-symmetrical vibrational modes. The first reliable spin-restricted description is provided when using Brueckner orbitals at the RB-CCD(T) level. GVB leads to exaggerated biradical character that is reduced at the GVB-MP2 level of theory. The best results are obtained with a UHF reference wave function, provided a sufficient account of dynamic electron correlation is included. At the UHF-CCSD level, the triplet contaminant is completely annihilated. UHF-CCSD(T) gives a reliable account of the infrared spectrum apart from a CCH bending vibrational mode, which is still in disagreement with experiment.

Landau damping of Langmuir twisted waves with kappa distributed electrons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arshad, Kashif, E-mail: kashif.arshad.butt@gmail.com; Aman-ur-Rehman; Mahmood, Shahzad

2015-11-15

The kinetic theory of Landau damping of Langmuir twisted modes is investigated in the presence of orbital angular momentum of the helical (twisted) electric field in plasmas with kappa distributed electrons. The perturbed distribution function and helical electric field are considered to be decomposed by Laguerre-Gaussian mode function defined in cylindrical geometry. The Vlasov-Poisson equation is obtained and solved analytically to obtain the weak damping rates of the Langmuir twisted waves in a nonthermal plasma. The strong damping effects of the Langmuir twisted waves at wavelengths approaching Debye length are also obtained by using an exact numerical method and aremore » illustrated graphically. The damping rates of the planar Langmuir waves are found to be larger than the twisted Langmuir waves in plasmas which shows opposite behavior as depicted in Fig. 3 by J. T. Mendoça [Phys. Plasmas 19, 112113 (2012)].« less

Conceptual study of future spacecraft systems, part C

NASA Astrophysics Data System (ADS)

1993-10-01

This report describes observation and collection of debris and a test satellite of the electric orbit transfer vehicle (OTV). The debris observation and collection is important for safety of in-orbit spacecraft. Since ground observation is limited in determination of the size and altitude of debris, the use of satellites was proposed to observe and collect debris. In the basic conceptual study, such satellites should have the following functions: to deorbit debris by vaporization using laser gun, to observe electric wave of debris, and to collect and deorbit debris. The electric OTV requires the following functions: to place stationary satellites in orbit, to deorbit useless satellites, to collect failed satellites, to exchange failed components, to supply expendables, and to change satellite configuration. The mission and system of electric OTV in the engineering test satellite (ETS) was reviewed to reveal necessary in-orbit experiments for verification of electric OTV and to reveal outline of the satellite system.

Electromagnetic wave propagating along a space curve

NASA Astrophysics Data System (ADS)

Lai, Meng-Yun; Wang, Yong-Long; Liang, Guo-Hua; Wang, Fan; Zong, Hong-Shi

2018-03-01

By using the thin-layer approach, we derive the effective equation for the electromagnetic wave propagating along a space curve. We find intrinsic spin-orbit, extrinsic spin-orbit, and extrinsic orbital angular-momentum and intrinsic orbital angular-momentum couplings induced by torsion, which can lead to geometric phase, spin, and orbital Hall effects. And we show the helicity inversion induced by curvature that can convert a right-handed circularly polarized electromagnetic wave into a left-handed polarized one, vice versa. Finally, we demonstrate that the gauge invariance of the effective dynamics is protected by the geometrically induced gauge potential.

Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy.

PubMed

Bytautas, Laimutis; Henderson, Thomas M; Jiménez-Hoyos, Carlos A; Ellis, Jason K; Scuseria, Gustavo E

2011-07-28

We explore the concept of seniority number (defined as the number of unpaired electrons in a determinant) when applied to the problem of electron correlation in atomic and molecular systems. Although seniority is a good quantum number only for certain model Hamiltonians (such as the pairing Hamiltonian), we show that it provides a useful partitioning of the electronic full configuration interaction (FCI) wave function into rapidly convergent Hilbert subspaces whose weight diminishes as its seniority number increases. The primary focus of this study is the adequate description of static correlation effects. The examples considered are the ground states of the helium, beryllium, and neon atoms, the symmetric dissociation of the N(2) and CO(2) molecules, as well as the symmetric dissociation of an H(8) hydrogen chain. It is found that the symmetry constraints that are normally placed on the spatial orbitals greatly affect the convergence rate of the FCI expansion. The energy relevance of the seniority zero sector (determinants with all paired electrons) increases dramatically if orbitals of broken spatial symmetry (as those commonly used for Hubbard Hamiltonian studies) are allowed in the wave function construction. © 2011 American Institute of Physics

Evolution of ground-state wave function in CeCoIn 5 upon Cd or Sn doping

DOE PAGES

Chen, K.; Strigari, F.; Sundermann, M.; ...

2018-01-17

We present linear polarization-dependent soft-x-ray absorption spectroscopy data at the Ce M 4,5 edges of Cd- and Sn-doped CeCoIn 5. The 4f ground-state wave functions have been determined for their superconducting, antiferromagnetic, and paramagnetic ground states. The absence of changes in the wave functions in CeCo (In 1- xCd x) 5 suggests that the 4f-conduction-electron (c f) hybridization is not affected by global Cd doping, thus supporting the interpretation of magnetic droplets nucleating long-range magnetic order. This is contrasted by changes in the wave function due to Sn substitution. Increasing Sn in CeCo (In 1 - ySn y) 5 compressesmore » the 4f orbitals into the tetragonal plane of these materials, suggesting enhanced c f hybridization with the in-plane In(1) atoms and a homogeneous altering of the electronic structure. As these experiments show, the 4 f wave functions are a very sensitive probe of small changes in the hybridization of 4f and conduction electrons, even conveying information about direction dependencies.« less

Evolution of ground-state wave function in CeCoIn 5 upon Cd or Sn doping

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, K.; Strigari, F.; Sundermann, M.

We present linear polarization-dependent soft-x-ray absorption spectroscopy data at the Ce M 4,5 edges of Cd- and Sn-doped CeCoIn 5. The 4f ground-state wave functions have been determined for their superconducting, antiferromagnetic, and paramagnetic ground states. The absence of changes in the wave functions in CeCo (In 1- xCd x) 5 suggests that the 4f-conduction-electron (c f) hybridization is not affected by global Cd doping, thus supporting the interpretation of magnetic droplets nucleating long-range magnetic order. This is contrasted by changes in the wave function due to Sn substitution. Increasing Sn in CeCo (In 1 - ySn y) 5 compressesmore » the 4f orbitals into the tetragonal plane of these materials, suggesting enhanced c f hybridization with the in-plane In(1) atoms and a homogeneous altering of the electronic structure. As these experiments show, the 4 f wave functions are a very sensitive probe of small changes in the hybridization of 4f and conduction electrons, even conveying information about direction dependencies.« less

Calculation of photoionization differential cross sections using complex Gauss-type orbitals.

PubMed

Matsuzaki, Rei; Yabushita, Satoshi

2017-09-05

Accurate theoretical calculation of photoelectron angular distributions for general molecules is becoming an important tool to image various chemical reactions in real time. We show in this article that not only photoionization total cross sections but also photoelectron angular distributions can be accurately calculated using complex Gauss-type orbital (cGTO) basis functions. Our method can be easily combined with existing quantum chemistry techniques including electron correlation effects, and applied to various molecules. The so-called two-potential formula is applied to represent the transition dipole moment from an initial bound state to a final continuum state in the molecular coordinate frame. The two required continuum functions, the zeroth-order final continuum state and the first-order wave function induced by the photon field, have been variationally obtained using the complex basis function method with a mixture of appropriate cGTOs and conventional real Gauss-type orbitals (GTOs) to represent the continuum orbitals as well as the remaining bound orbitals. The complex orbital exponents of the cGTOs are optimized by fitting to the outgoing Coulomb functions. The efficiency of the current method is demonstrated through the calculations of the asymmetry parameters and molecular-frame photoelectron angular distributions of H2+ and H2 . In the calculations of H2 , the static exchange and random phase approximations are employed, and the dependence of the results on the basis functions is discussed. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Orbital stability of periodic traveling-wave solutions for the log-KdV equation

NASA Astrophysics Data System (ADS)

Natali, Fábio; Pastor, Ademir; Cristófani, Fabrício

2017-09-01

In this paper we establish the orbital stability of periodic waves related to the logarithmic Korteweg-de Vries equation. Our motivation is inspired in the recent work [3], in which the authors established the well-posedness and the linear stability of Gaussian solitary waves. By using the approach put forward recently in [20] to construct a smooth branch of periodic waves as well as to get the spectral properties of the associated linearized operator, we apply the abstract theories in [13] and [25] to deduce the orbital stability of the periodic traveling waves in the energy space.

Kinetic study of ion acoustic twisted waves with kappa distributed electrons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arshad, Kashif, E-mail: kashif.arshad.butt@gmail.com; Aman-ur-Rehman, E-mail: amansadiq@gmail.com; Mahmood, Shahzad, E-mail: shahzadm100@gmail.com

2016-05-15

The kinetic theory of Landau damping of ion acoustic twisted modes is developed in the presence of orbital angular momentum of the helical (twisted) electric field in plasmas with kappa distributed electrons and Maxwellian ions. The perturbed distribution function and helical electric field are considered to be decomposed by Laguerre-Gaussian mode function defined in cylindrical geometry. The Vlasov-Poisson equation is obtained and solved analytically to obtain the weak damping rates of the ion acoustic twisted waves in a non-thermal plasma. The strong damping effects of ion acoustic twisted waves at low values of temperature ratio of electrons and ions aremore » also obtained by using exact numerical method and illustrated graphically, where the weak damping wave theory fails to explain the phenomenon properly. The obtained results of Landau damping rates of the twisted ion acoustic wave are discussed at different values of azimuthal wave number and non-thermal parameter kappa for electrons.« less

Progress on the development of FullWave, a Hot and Cold Plasma Parallel Full Wave Code

NASA Astrophysics Data System (ADS)

Spencer, J. Andrew; Svidzinski, Vladimir; Zhao, Liangji; Kim, Jin-Soo

2017-10-01

FullWave is being developed at FAR-TECH, Inc. to simulate RF waves in hot inhomogeneous magnetized plasmas without making small orbit approximations. FullWave is based on a meshless formulation in configuration space on non-uniform clouds of computational points (CCP) adapted to better resolve plasma resonances, antenna structures and complex boundaries. The linear frequency domain wave equation is formulated using two approaches: for cold plasmas the local cold plasma dielectric tensor is used (resolving resonances by particle collisions), while for hot plasmas the conductivity kernel is calculated. The details of FullWave and some preliminary results will be presented, including: 1) a monitor function based on analytic solutions of the cold-plasma dispersion relation; 2) an adaptive CCP based on the monitor function; 3) construction of the finite differences for approximation of derivatives on adaptive CCP; 4) results of 2-D full wave simulations in the cold plasma model in tokamak geometry using the formulated approach for ECRH, ICRH and Lower Hybrid range of frequencies. Work is supported by the U.S. DOE SBIR program.

Emergence of fully gapped s++-wave and nodal d-wave states mediated by orbital and spin fluctuations in a ten-orbital model of KFe2Se2

NASA Astrophysics Data System (ADS)

Saito, Tetsuro; Onari, Seiichiro; Kontani, Hiroshi

2011-04-01

We study the superconducting state in recently discovered high-Tc superconductor KxFe2Se2 based on the ten-orbital Hubbard-Holstein model without hole pockets. When the Coulomb interaction is large, a spin-fluctuation-mediated d-wave state appears due to the nesting between electron pockets. Interestingly, the symmetry of the body-centered tetragonal structure in KxFe2Se2 requires the existence of nodes in the d-wave gap, although a fully gapped d-wave state is realized in the case of a simple tetragonal structure. In the presence of moderate electron-phonon interaction due to Fe-ion optical modes, however, orbital fluctuations give rise to the fully gapped s++-wave state without sign reversal. Therefore, both superconducting states are distinguishable by careful measurements of the gap structure or the impurity effect on Tc.

Electrically tunable g factors in quantum dot molecular spin states.

PubMed

Doty, M F; Scheibner, M; Ponomarev, I V; Stinaff, E A; Bracker, A S; Korenev, V L; Reinecke, T L; Gammon, D

2006-11-10

We present a magnetophotoluminescence study of individual vertically stacked InAs/GaAs quantum dot pairs separated by thin tunnel barriers. As an applied electric field tunes the relative energies of the two dots, we observe a strong resonant increase or decrease in the g factors of different spin states that have molecular wave functions distributed over both quantum dots. We propose a phenomenological model for the change in g factor based on resonant changes in the amplitude of the wave function in the barrier due to the formation of bonding and antibonding orbitals.

Electrically Tunable g Factors in Quantum Dot Molecular Spin States

NASA Astrophysics Data System (ADS)

Doty, M. F.; Scheibner, M.; Ponomarev, I. V.; Stinaff, E. A.; Bracker, A. S.; Korenev, V. L.; Reinecke, T. L.; Gammon, D.

2006-11-01

We present a magnetophotoluminescence study of individual vertically stacked InAs/GaAs quantum dot pairs separated by thin tunnel barriers. As an applied electric field tunes the relative energies of the two dots, we observe a strong resonant increase or decrease in the g factors of different spin states that have molecular wave functions distributed over both quantum dots. We propose a phenomenological model for the change in g factor based on resonant changes in the amplitude of the wave function in the barrier due to the formation of bonding and antibonding orbitals.

Charge-transfer excited states: Seeking a balanced and efficient wave function ansatz in variational Monte Carlo

DOE PAGES

Blunt, Nick S.; Neuscamman, Eric

2017-11-16

We present a simple and efficient wave function ansatz for the treatment of excited charge-transfer states in real-space quantum Monte Carlo methods. Using the recently-introduced variation-after-response method, this ansatz allows a crucial orbital optimization step to be performed beyond a configuration interaction singles expansion, while only requiring calculation of two Slater determinant objects. As a result, we demonstrate this ansatz for the illustrative example of the stretched LiF molecule, for a range of excited states of formaldehyde, and finally for the more challenging ethylene-tetrafluoroethylene molecule.

Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.

PubMed

Cuny, Jérôme; Furet, Eric; Gautier, Régis; Le Pollès, Laurent; Pickard, Chris J; d'Espinose de Lacaillerie, Jean-Baptiste

2009-12-21

The application of periodic density functional theory-based methods to the calculation of (95)Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid-state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented-wave (PAW) method. Comparison of the results with those obtained using the augmented plane wave + local orbitals (APW+lo) method and with available experimental values shows the reliability of the approach for (95)Mo EFG tensor calculation. CS tensors are calculated using the recently developed gauge-including projector augmented-wave (GIPAW) method. This work is the first application of the GIPAW method to a 4d transition-metal nucleus. The effects of ultra-soft pseudo-potential parameters, exchange-correlation functionals and structural parameters are precisely examined. Comparison with experimental results allows the validation of this computational formalism.

Measurements of ocean wave spectra and modulation transfer function with the airborne two frequency scatterometer

NASA Technical Reports Server (NTRS)

Weissman, D. E.; Johnson, J. W.

1984-01-01

The directional spectrum and the microwave modulation transfer function of ocean waves can be measured with the airborne two frequency scatterometer technique. Similar to tower based observations, the aircraft measurements of the Modulation Transfer Function (MTF) show that it is strongly affected by both wind speed and sea state. Also detected are small differences in the magnitudes of the MTF between downwind and upwind radar look directions, and variations with ocean wavenumber. The MTF inferred from the two frequency radar is larger than that measured using single frequency, wave orbital velocity techniques such as tower based radars or ROWS measurements from low altitude aircraft. Possible reasons for this are discussed. The ability to measure the ocean directional spectrum with the two frequency scatterometer, with supporting MTF data, is demonstrated.

Measurements of ocean wave spectra and modulation transfer function with the airborne two-frequency scatterometer

NASA Technical Reports Server (NTRS)

Weissman, D. E.; Johnson, J. W.

1986-01-01

The directional spectrum and the microwave modulation transfer function of ocean waves can be measured with the airborne two frequency scatterometer technique. Similar to tower based observations, the aircraft measurements of the Modulation Transfer Function (MTF) show that it is strongly affected by both wind speed and sea state. Also detected are small differences in the magnitudes of the MTF between downwind and upwind radar look directions, and variations with ocean wavenumber. The MTF inferred from the two frequency radar is larger than that measured using single frequency, wave orbital velocity techniques such as tower based radars or ROWS measurements from low altitude aircraft. Possible reasons for this are discussed. The ability to measure the ocean directional spectrum with the two frequency scatterometer, with supporting MTF data, is demonstrated.

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.

PubMed

Ferenczy, György G

2013-04-05

The application of the local basis equation (Ferenczy and Adams, J. Chem. Phys. 2009, 130, 134108) in mixed quantum mechanics/molecular mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) methods is investigated. This equation is suitable to derive local basis nonorthogonal orbitals that minimize the energy of the system and it exhibits good convergence properties in a self-consistent field solution. These features make the equation appropriate to be used in mixed QM/MM and QM/QM methods to optimize orbitals in the field of frozen localized orbitals connecting the subsystems. Calculations performed for several properties in divers systems show that the method is robust with various choices of the frozen orbitals and frontier atom properties. With appropriate basis set assignment, it gives results equivalent with those of a related approach [G. G. Ferenczy previous paper in this issue] using the Huzinaga equation. Thus, the local basis equation can be used in mixed QM/MM methods with small size quantum subsystems to calculate properties in good agreement with reference Hartree-Fock-Roothaan results. It is shown that bond charges are not necessary when the local basis equation is applied, although they are required for the self-consistent field solution of the Huzinaga equation based method. Conversely, the deformation of the wave-function near to the boundary is observed without bond charges and this has a significant effect on deprotonation energies but a less pronounced effect when the total charge of the system is conserved. The local basis equation can also be used to define a two layer quantum system with nonorthogonal localized orbitals surrounding the central delocalized quantum subsystem. Copyright © 2013 Wiley Periodicals, Inc.

A parallel orbital-updating based plane-wave basis method for electronic structure calculations

NASA Astrophysics Data System (ADS)

Pan, Yan; Dai, Xiaoying; de Gironcoli, Stefano; Gong, Xin-Gao; Rignanese, Gian-Marco; Zhou, Aihui

2017-11-01

Motivated by the recently proposed parallel orbital-updating approach in real space method [1], we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.

PAREMD: A parallel program for the evaluation of momentum space properties of atoms and molecules

NASA Astrophysics Data System (ADS)

Meena, Deep Raj; Gadre, Shridhar R.; Balanarayan, P.

2018-03-01

The present work describes a code for evaluating the electron momentum density (EMD), its moments and the associated Shannon information entropy for a multi-electron molecular system. The code works specifically for electronic wave functions obtained from traditional electronic structure packages such as GAMESS and GAUSSIAN. For the momentum space orbitals, the general expression for Gaussian basis sets in position space is analytically Fourier transformed to momentum space Gaussian basis functions. The molecular orbital coefficients of the wave function are taken as an input from the output file of the electronic structure calculation. The analytic expressions of EMD are evaluated over a fine grid and the accuracy of the code is verified by a normalization check and a numerical kinetic energy evaluation which is compared with the analytic kinetic energy given by the electronic structure package. Apart from electron momentum density, electron density in position space has also been integrated into this package. The program is written in C++ and is executed through a Shell script. It is also tuned for multicore machines with shared memory through OpenMP. The program has been tested for a variety of molecules and correlated methods such as CISD, Møller-Plesset second order (MP2) theory and density functional methods. For correlated methods, the PAREMD program uses natural spin orbitals as an input. The program has been benchmarked for a variety of Gaussian basis sets for different molecules showing a linear speedup on a parallel architecture.

Monte-Carlo Orbit/Full Wave Simulation of Fast Alfvén Wave (FW) Damping on Resonant Ions in Tokamaks

NASA Astrophysics Data System (ADS)

Choi, M.; Chan, V. S.; Tang, V.; Bonoli, P.; Pinsker, R. I.; Wright, J.

2005-09-01

To simulate the resonant interaction of fast Alfvén wave (FW) heating and Coulomb collisions on energetic ions, including finite orbit effects, a Monte-Carlo code ORBIT-RF has been coupled with a 2D full wave code TORIC4. ORBIT-RF solves Hamiltonian guiding center drift equations to follow trajectories of test ions in 2D axisymmetric numerical magnetic equilibrium under Coulomb collisions and ion cyclotron radio frequency quasi-linear heating. Monte-Carlo operators for pitch-angle scattering and drag calculate the changes of test ions in velocity and pitch angle due to Coulomb collisions. A rf-induced random walk model describing fast ion stochastic interaction with FW reproduces quasi-linear diffusion in velocity space. FW fields and its wave numbers from TORIC are passed on to ORBIT-RF to calculate perpendicular rf kicks of resonant ions valid for arbitrary cyclotron harmonics. ORBIT-RF coupled with TORIC using a single dominant toroidal and poloidal wave number has demonstrated consistency of simulations with recent DIII-D FW experimental results for interaction between injected neutral-beam ions and FW, including measured neutron enhancement and enhanced high energy tail. Comparison with C-Mod fundamental heating discharges also yielded reasonable agreement.

Realization of localized Bohr-like wave packets.

PubMed

Mestayer, J J; Wyker, B; Lancaster, J C; Dunning, F B; Reinhold, C O; Yoshida, S; Burgdörfer, J

2008-06-20

We demonstrate a protocol to create localized wave packets in very-high-n Rydberg states which travel in nearly circular orbits around the nucleus. Although these wave packets slowly dephase and eventually lose their localization, their motion can be monitored over several orbital periods. These wave packets represent the closest analog yet achieved to the original Bohr model of the hydrogen atom, i.e., an electron in a circular classical orbit around the nucleus. The possible extension of the approach to create "planetary atoms" in highly correlated stable multiply excited states is discussed.

Long-time tail in the two-wave model

NASA Astrophysics Data System (ADS)

Hatori, T.; Abe, Y.; Irie, H.; Kaufman, A. N.

1984-07-01

The velocity time correlation function is found, both theoretically and numerically, to decay with the power law for the chaotic orbit governed by a Hamiltonian, H = v to 2nd power/2 - Mcosx - Pcos k(x-t) , M, P and k are the parameters.

Spectroscopic factors in the N =20 island of inversion: The Nilsson strong-coupling limit

NASA Astrophysics Data System (ADS)

Macchiavelli, A. O.; Crawford, H. L.; Campbell, C. M.; Clark, R. M.; Cromaz, M.; Fallon, P.; Jones, M. D.; Lee, I. Y.; Richard, A. L.; Salathe, M.

2017-11-01

Spectroscopic factors, extracted from one-neutron knockout and Coulomb dissociation reactions, for transitions from the ground state of 33Mg to the ground-state rotational band in 32Mg, and from 32Mg to low-lying negative-parity states in 31Mg, are interpreted within the rotational model. Associating the ground state of 33Mg and the negative-parity states in 31Mg with the 3/2 [321 ] Nilsson level, the strong coupling limit gives simple expressions that relate the amplitudes (Cj ℓ) of this wave function with the measured cross sections and derived spectroscopic factors (Sj ℓ). To obtain a consistent agreement with the data within this framework, we find that one requires a modified 3/2 [321 ] wave function with an increased contribution from the spherical 2 p3 /2 orbit as compared to a standard Nilsson calculation. This is consistent with the findings of large-scale shell model calculations and can be traced to weak binding effects that lower the energy of low-ℓ orbitals.

A diagnostic for determining the quality of single-reference electron correlation methods

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Taylor, Peter R.

1989-01-01

It was recently proposed that the Euclidian norm of the t(sub 1) vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appopriate. This diagnostic, T(sub 1) is defined for use with self-consistent-field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T(sub 1) is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of non-dynamical electron correlation and is far superior to C(sub 0) from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T(sub 1) (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

A diagnostic for determining the quality of single-reference electron correlation methods

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Taylor, Peter R.

1989-01-01

It was recently proposed that the Euclidian norm of the t sub 1 vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appropriate. This diagnostic, T sub 1, is defined for use with self consistent field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T sub 1 is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of nondynamical electron correlation and is far superior to C sub 0 from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T sub 1 (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

A molecular orbital study of the energy spectrum, exchange interaction and gate crosstalk of a four-quantum-dot system

NASA Astrophysics Data System (ADS)

Yang, Xu-Chen; Wang, Xin

The manipulation of coupled quantum dot devices is crucial to scalable, fault-tolerant quantum computation. We present a theoretical study of a four-electron four-quantum-dot system based on molecular orbital methods, which depicts a pair of singlet-triplet (S-T) qubits. We find that while the two S-T qubits are coupled by the capacitive interaction when they are sufficiently far away, the admixture of wave functions undergoes a substantial change as the two S-T qubits get closer. We find that in certain parameter regime the exchange interaction may only be defined in the sense of an effective one when the computational basis states no longer dominate the eigenstates. We further discuss the gate crosstalk as a consequence of this wave function mixing. This work was supported by the Research Grants Council of the Hong Kong Special Administrative Region, China (No. CityU 21300116) and the National Natural Science Foundation of China (No. 11604277).

Geometric transformations of optical orbital angular momentum spatial modes

NASA Astrophysics Data System (ADS)

He, Rui; An, Xin

2018-02-01

With the aid of the bosonic mode conversions in two different coordinate frames, we show that (1) the coordinate eigenstate is exactly the EPR entangled state representation, and (2) the Laguerre-Gaussian (LG) mode is exactly the wave function of the common eigenvector of the orbital angular momentum and the total photon number operator. Moreover, by using the conversion of the bosonic modes, theWigner representation of the LG mode can be obtained directly. It provides an alternative to the method of Simon and Agarwal.

Measuring black-hole parameters and testing general relativity using gravitational-wave data from space-based interferometers

NASA Astrophysics Data System (ADS)

Poisson, Eric

1996-11-01

Among the expected sources of gravitational waves for the Laser Interferometer Space Antenna (LISA) is the capture of solar-mass compact stars by massive black holes residing in galactic centers. We construct a simple model for such a capture, in which the compact star moves freely on a circular orbit in the equatorial plane of the massive black hole. We consider the gravitational waves emitted during the late stages of orbital evolution, shortly before the orbiting mass reaches the innermost stable circular orbit. We construct a simple model for the gravitational-wave signal, in which the phasing of the waves plays the dominant role. The signal's behavior depends on a number of parameters, including μ, the mass of the orbiting star, M, the mass of the central black hole, and J, the black hole's angular momentum. We calculate, using our simplified model, and in the limit of large signal-to-noise ratio, the accuracy with which these quantities can be estimated during a gravitational-wave measurement. For concreteness we consider a typical system consisting of a 10Msolar black hole orbiting a nonrotating black hole of mass 106Msolar, whose gravitational waves are monitored during an entire year before the orbiting mass reaches the innermost stable circular orbit. Defining χ≡cJ/GM2 and η≡μ/M, we find Δχ~=5×10-2/ρ, Δη/η~=6×10-2/ρ, and ΔM/M~=2×10-3/ρ. Here, ρ denotes the signal-to-noise ratio associated with the signal and its measurement. That these uncertainties are all much smaller than 1/ρ, the signal-to-noise ratio level, is due to the large number of wave cycles received by the detector in the course of one year. These are the main results of this paper. Our simplified model also suggests a method for experimentally testing the strong-field predictions of general relativity.

Electronic transitions in quantum dots and rings induced by inhomogeneous off-centered light beams.

PubMed

Quinteiro, G F; Lucero, A O; Tamborenea, P I

2010-12-22

We theoretically investigate the effect of inhomogeneous light beams with (twisted light) and without (plane-wave light) orbital angular momentum on semiconductor-based nanostructures, when the symmetry axes of the beam and the nanostructure are displaced parallel to each other. Exact analytical results are obtained by expanding the off-centered light field in terms of the appropriate light modes centered around the nanostructure. We demonstrate how electronic transitions involving the transfer of different amounts of orbital angular momentum are switched on and off as a function of the separation between the axes of the beam and the system. In particular, we show that even off-centered plane-wave beams induce transitions such that the angular momenta of the initial and final states are different.

Analytical bound-state solutions of the Schrödinger equation for the Manning-Rosen plus Hulthén potential within SUSY quantum mechanics

NASA Astrophysics Data System (ADS)

Ahmadov, A. I.; Naeem, Maria; Qocayeva, M. V.; Tarverdiyeva, V. A.

2018-01-01

In this paper, the bound-state solution of the modified radial Schrödinger equation is obtained for the Manning-Rosen plus Hulthén potential by using new developed scheme to overcome the centrifugal part. The energy eigenvalues and corresponding radial wave functions are defined for any l≠0 angular momentum case via the Nikiforov-Uvarov (NU) and supersymmetric quantum mechanics (SUSY QM) methods. Thanks to both methods, equivalent expressions are obtained for the energy eigenvalues, and the expression of radial wave functions transformations to each other is presented. The energy levels and the corresponding normalized eigenfunctions are represented in terms of the Jacobi polynomials for arbitrary l states. A closed form of the normalization constant of the wave functions is also found. It is shown that, the energy eigenvalues and eigenfunctions are sensitive to nr radial and l orbital quantum numbers.

Tidal-cycle changes in oscillation ripples on the inner part of an estuarine sand flat

USGS Publications Warehouse

Dingler, J.R.; Clifton, H.E.

1984-01-01

Oscillation ripples form on subaqueous sand beds when wave-generated, near-bottom water motions are strong enough to move sand grains. The threshold of grain motion is the lower bound of the regime of oscillation ripples and the onset of sheet flow is the upper bound. Based on the relation between ripple spacing and orbital diameter, three types of symmetrical ripples occur within the ripple regime. In the lower part of the ripple regime (orbital ripples), spacing is proportional to orbital diameter; in the upper part (anorbital ripples) spacing is independent of orbital diameter. Between these regions occurs a transitional region (suborbital ripples). Oscillation ripples develop on a sandy tidal flat in Willapa Bay, Washington, as a result of waves traversing the area when it is submerged. Because wave energy is usually low within the bay, the ripples are primarily orbital in type. This means that their spacing should respond in a systematic way to changes in wave conditions. During the high-water parts of some tidal cycles, ripples near the beach decrease in spacing during the latter stage of the ebb tide while ripples farther offshore do not change. Observations made over several tidal cycles show that the zone of active ripples shifts on- or offshore in response to different wave conditions. Detailed bed profiles and current measurements taken during the high-water part of spring tides show the manner in which the oscillation ripples change with changes in orbital diameter. Changes in ripple spacing at the study site could be correlated with changes in orbital diameter in the manner suggested by the criterion for orbital ripples. However, there appeared to be a lag time between a decrease in orbital diameter and the corresponding decrease in ripple spacing. Absence of change during a tidal cycle could be attributed to orbital velocities below the threshold for grain motion that negated the effects of changes in orbital diameter. Because changes in sand-flat ripples depend both upon changes in orbital diameter and upon the magnitude of the orbital velocity, exposed ripples were not necessarily produced during the preceding high tide. In fact, some ripples may have been just produced, while others, farther offshore, may have been produced an unknown number of tides earlier. Therefore, when interpreting past wave conditions over tidal flats from low-tide ripples, one must remember that wave periods have to be short enough to produce velocities greater than the threshold velocity for the orbital diameters calculated from the observed ripple spacings. ?? 1984.

Heavy ligand atom induced large magnetic anisotropy in Mn(ii) complexes.

PubMed

Chowdhury, Sabyasachi Roy; Mishra, Sabyashachi

2017-06-28

In the search for single molecule magnets, metal ions are considered pivotal towards achieving large magnetic anisotropy barriers. In this context, the influence of ligands with heavy elements, showing large spin-orbit coupling, on magnetic anisotropy barriers was investigated using a series of Mn(ii)-based complexes, in which the metal ion did not have any orbital contribution. The mixing of metal and ligand orbitals was achieved by explicitly correlating the metal and ligand valence electrons with CASSCF calculations. The CASSCF wave functions were further used for evaluating spin-orbit coupling and zero-field splitting parameters for these complexes. For Mn(ii) complexes with heavy ligand atoms, such as Br and I, several interesting inter-state mixings occur via the spin-orbit operator, which results in large magnetic anisotropy in these Mn(ii) complexes.

Acoustic radiation force expansions in terms of partial wave phase shifts for scattering: Applications

NASA Astrophysics Data System (ADS)

Marston, Philip L.; Zhang, Likun

2016-11-01

When evaluating radiation forces on spheres in soundfields (with or without orbital-angular momentum) the interpretation of analytical results is greatly simplified by retaining the use of s-function notation for partial-wave coefficients imported into acoustics from quantum scattering theory in the 1970s. This facilitates easy interpretation of various efficiency factors. For situations in which dissipation is negligible, each partial-wave s-function becomes characterized by a single parameter: a phase shift allowing for all possible situations. These phase shifts are associated with scattering by plane traveling waves and the incident wavefield of interest is separately parameterized. (When considering outcomes, the method of fabricating symmetric objects having a desirable set of phase shifts becomes a separate issue.) The existence of negative radiation force "islands" for beams reported in 2006 by Marston is manifested. This approach and consideration of conservation theorems illustrate the unphysical nature of various claims made by other researchers. This approach is also directly relevant to objects in standing waves. Supported by ONR.

A theoretical prediction of the acoustic pressure generated by turbulence-flame front interactions

NASA Technical Reports Server (NTRS)

Huff, R. G.

1984-01-01

The equations of momentum annd continuity are combined and linearized yielding the one dimensional nonhomogeneous acoustic wave equation. Three terms in the non-homogeneous equation act as acoustic sources and are taken to be forcing functions acting on the homogeneous wave equation. The three source terms are: fluctuating entropy, turbulence gradients, and turbulence-flame interactions. Each source term is discussed. The turbulence-flame interaction source is used as the basis for computing the source acoustic pressure from the Fourier transformed wave equation. Pressure fluctuations created in turbopump gas generators and turbines may act as a forcing function for turbine and propellant tube vibrations in Earth to orbit space propulsion systems and could reduce their life expectancy. A preliminary assessment of the acoustic pressure fluctuations in such systems is presented.

A theoretical prediction of the acoustic pressure generated by turbulence-flame front interactions

NASA Technical Reports Server (NTRS)

Huff, R. G.

1984-01-01

The equations of momentum and continuity are combined and linearized yielding the one dimensional nonhomogeneous acoustic wave equation. Three terms in the non-homogeneous equation act as acoustic sources and are taken to be forcing functions acting on the homogeneous wave equation. The three source terms are: fluctuating entropy, turbulence gradients, and turbulence-flame interactions. Each source term is discussed. The turbulence-flame interaction source is used as the basis for computing the source acoustic pressure from the Fourier transformed wave equation. Pressure fluctuations created in turbopump gas generators and turbines may act as a forcing function for turbine and propellant tube vibrations in earth to orbit space propulsion systems and could reduce their life expectancy. A preliminary assessment of the acoustic pressure fluctuations in such systems is presented.

Intrawave sand suspension in the shoaling and surf zone of a field-scale laboratory beach

NASA Astrophysics Data System (ADS)

Brinkkemper, J. A.; de Bakker, A. T. M.; Ruessink, B. G.

2017-01-01

Short-wave sand transport in morphodynamic models is often based solely on the near-bed wave-orbital motion, thereby neglecting the effect of ripple-induced and surface-induced turbulence on sand transport processes. Here sand stirring was studied using measurements of the wave-orbital motion, turbulence, ripple characteristics, and sand concentration collected on a field-scale laboratory beach under conditions ranging from irregular nonbreaking waves above vortex ripples to plunging waves and bores above subdued bed forms. Turbulence and sand concentration were analyzed as individual events and in a wave phase-averaged sense. The fraction of turbulence events related to suspension events is relatively high (˜50%), especially beneath plunging waves. Beneath nonbreaking waves with vortex ripples, the sand concentration close to the bed peaks right after the maximum positive wave-orbital motion and shows a marked phase lag in the vertical, although the peak in concentration at higher elevations does not shift to beyond the positive to negative flow reversal. Under plunging waves, concentration peaks beneath the wavefront without any notable phase lags in the vertical. In the inner-surf zone (bores), the sand concentration remains phase coupled to positive wave-orbital motion, but the concentration decreases with distance toward the shoreline. On the whole, our observations demonstrate that the wave-driven suspended load transport is onshore and largest beneath plunging waves, while it is small and can also be offshore beneath shoaling waves. To accurately predict wave-driven sand transport in morphodynamic models, the effect of surface-induced turbulence beneath plunging waves should thus be included.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ren, X. G.; Ning, C. G.; Zhang, S. F.

The measurements of electron density distributions and binding-energy spectrum of the complete valence shell of cyclopentene (C{sub 5}H{sub 8}) using a binary (e,2e) electron momentum spectrometer are reported. The experimental momentum profiles of the valence orbitals are compared with the theoretical distributions calculated using Hartree-Fock and density-functional-theory (DFT) methods with various basis sets. The agreement between theory and experiment for the shape and intensity of the orbital electron momentum distributions is generally good. The DFT calculations employing B3LYP hybrid functional with a saturated and diffuse AUG-CC-PVTZ basis set provide the better descriptions of the experimental data. Some ''turn up'' effectsmore » in the low momentum region of the measured (e,2e) cross section compared with the calculations of 3a{sup ''}, 2a{sup ''}, and 3a{sup '} orbitals could be mainly attributed to distorted-wave effects. The pole strengths of the main ionization peaks from the orbitals in the inner valence are estimated.« less

Ab initio study of the RbSr electronic structure: potential energy curves, transition dipole moments, and permanent electric dipole moments.

PubMed

Pototschnig, Johann V; Krois, Günter; Lackner, Florian; Ernst, Wolfgang E

2014-12-21

Excited states and the ground state of the diatomic molecule RbSr were calculated by post Hartree-Fock molecular orbital theory up to 22 000 cm(-1). We applied a multireference configuration interaction calculation based on multiconfigurational self-consistent field wave functions. Both methods made use of effective core potentials and core polarization potentials. Potential energy curves, transition dipole moments, and permanent electric dipole moments were determined for RbSr and could be compared with other recent calculations. We found a good agreement with experimental spectra, which have been obtained recently by helium nanodroplet isolation spectroscopy. For the lowest two asymptotes (Rb (5s (2)S) + Sr (5s4d (3)P°) and Rb (5p (2)P°) + Sr (5s(2) (1)S)), which exhibit a significant spin-orbit coupling, we included relativistic effects by two approaches, one applying the Breit-Pauli Hamiltonian to the multireference configuration interaction wave functions, the other combining a spin-orbit Hamiltonian and multireference configuration interaction potential energy curves. Using the results for the relativistic potential energy curves that correspond to the Rb (5s (2)S) + Sr (5s4d (3)P°) asymptote, we have simulated dispersed fluorescence spectra as they were recently measured in our lab. The comparison with experimental data allows to benchmark both methods and demonstrate that spin-orbit coupling has to be included for the lowest states of RbSr.

Stability Design and Response to Waves by Batoids.

PubMed

Fish, Frank E; Hoffman, Jessica L

2015-10-01

Unsteady flows in the marine environment can affect the stability and locomotor costs of animals. For fish swimming at shallow depths, waves represent a form of unsteady flow. Waves consist of cyclic oscillations, during which the water moves in circular or elliptical orbits. Large gravity waves have the potential to displace fish both cyclically and in the direction of wave celerity for animals floating in the water column or holding station on the bottom. Displacement of a fish can exceed its stability control capability when the size of the wave orbit is equivalent to the size of the fish. Previous research into compensatory behaviors of fishes to waves has focused on pelagic osteichthyan fishes with laterally compressed bodies. However, dorsoventrally compressed batoid rays must also contend with waves. Examination of rays subjected to waves showed differing strategies for stability between pelagic and demersal species. Pelagic cownose rays (Rhinoptera bonasus) would glide through or be transported by waves, maintaining a positive dihedral of the wing-like pectoral fins. Demersal Atlantic stingrays (Dasyatis sabina) and freshwater rays (Potamotrygon motoro) maintained contact with the bottom and performed compensatory fin motions and body postures. The ability to limit displacement due to wave action by the demersal rays was also a function of the bottom texture. The ability of rays to maintain stability due to wave action suggests mechanisms to compensate for the velocity flux of the water impinging on the large projected area of the enlarged pectoral fins of rays. © The Author 2015. Published by Oxford University Press on behalf of the Society for Integrative and Comparative Biology. All rights reserved. For permissions please email: journals.permissions@oup.com.

High-efficiency control of spin-wave propagation in ultra-thin yttrium iron garnet by the spin-orbit torque

DOE Office of Scientific and Technical Information (OSTI.GOV)

Evelt, M.; Demidov, V. E., E-mail: demidov@uni-muenster.de; Bessonov, V.

2016-04-25

We study experimentally with submicrometer spatial resolution the propagation of spin waves in microscopic waveguides based on the nanometer-thick yttrium iron garnet and Pt layers. We demonstrate that by using the spin-orbit torque, the propagation length of the spin waves in such systems can be increased by nearly a factor of 10, which corresponds to the increase in the spin-wave intensity at the output of a 10 μm long transmission line by three orders of magnitude. We also show that, in the regime, where the magnetic damping is completely compensated by the spin-orbit torque, the spin-wave amplification is suppressed by themore » nonlinear scattering of the coherent spin waves from current-induced excitations.« less

Tidal dissipation and evolution of white dwarfs around massive black holes: an eccentric path to tidal disruption

NASA Astrophysics Data System (ADS)

Vick, Michelle; Lai, Dong; Fuller, Jim

2017-06-01

A white dwarf (WD) captured into a high-eccentricity orbit around a massive black hole (MBH) may undergo many pericentre passages before tidal disruption. During these passages, the tidal potential of the MBH excites internal oscillations or waves in the WD, and the dissipation of these oscillations can significantly influence the physical properties of the WD prior to its disruption. We calculate the amplitude of the tidally excited gravity (buoyancy) waves in the WD as a function of the pericentre distance and eccentricity for realistic WD models, under the assumption that these outgoing gravity waves are efficiently dissipated in the outer layers of the WD by non-linear effects or radiative damping. We obtain fitting formulae for the tidal energy and angular momentum transfer rates as well as the tidal heating rate. We find that these dynamical tides are much weaker than gravitational radiation in driving the orbital decay of the WD-MBH binary, and they are also inefficient in changing the WD spin during the orbital evolution. Incorporating our computed tidal dissipation rate into a mesa-based WD evolution code, we find that tidal heating can lead to appreciable brightening of the WD and may induce runaway fusion in the hydrogen envelope well before the WD undergoes tidal disruption.

Effects of electromagnetic wiggler and ion channel guiding on equilibrium orbits and waves propagation in a free electron laser

DOE Office of Scientific and Technical Information (OSTI.GOV)

Amri, Hassan Ehsani; Mohsenpour, Taghi, E-mail: mohsenpour@umz.ac.ir

2016-02-15

In this paper, an analysis of equilibrium orbits for electrons by a simultaneous solution of the equation of motion and the dispersion relation for electromagnetic wave wiggler in a free-electron laser (FEL) with ion-channel guiding has been presented. A fluid model has been used to investigate interactions among all possible waves. The dispersion relation has been derived for electrostatic and electromagnetic waves with all relativistic effects included. This dispersion relation has been solved numerically. For group I and II orbits, when the transverse velocity is small, only the FEL instability is found. In group I and II orbits with relativelymore » large transverse velocity, new couplings between other modes are found.« less

Observation of Chorus Waves by the Van Allen Probes: Dependence on Solar Wind Parameters and Scale Size

NASA Technical Reports Server (NTRS)

Aryan, Homayon; Sibeck, David; Balikhin, Michael; Agapitov, Oleksiy; Kletzing, Craig

2016-01-01

Highly energetic electrons in the Earths Van Allen radiation belts can cause serious damage to spacecraft electronic systems and affect the atmospheric composition if they precipitate into the upper atmosphere. Whistler mode chorus waves have attracted significant attention in recent decades for their crucial role in the acceleration and loss of energetic electrons that ultimately change the dynamics of the radiation belts. The distribution of these waves in the inner magnetosphere is commonly presented as a function of geomagnetic activity. However, geomagnetic indices are nonspecific parameters that are compiled from imperfectly covered ground based measurements. The present study uses wave data from the two Van Allen Probes to present the distribution of lower band chorus waves not only as functions of single geomagnetic index and solar wind parameters but also as functions of combined parameters. Also the current study takes advantage of the unique equatorial orbit of the Van Allen Probes to estimate the average scale size of chorus wave packets, during close separations between the two spacecraft, as a function of radial distance, magnetic latitude, and geomagnetic activity, respectively. Results show that the average scale size of chorus wave packets is approximately 13002300 km. The results also show that the inclusion of combined parameters can provide better representation of the chorus wave distributions in the inner magnetosphere and therefore can further improve our knowledge of the acceleration and loss of radiation belt electrons.

Onboard software of Plasma Wave Experiment aboard Arase: instrument management and signal processing of Waveform Capture/Onboard Frequency Analyzer

NASA Astrophysics Data System (ADS)

Matsuda, Shoya; Kasahara, Yoshiya; Kojima, Hirotsugu; Kasaba, Yasumasa; Yagitani, Satoshi; Ozaki, Mitsunori; Imachi, Tomohiko; Ishisaka, Keigo; Kumamoto, Atsushi; Tsuchiya, Fuminori; Ota, Mamoru; Kurita, Satoshi; Miyoshi, Yoshizumi; Hikishima, Mitsuru; Matsuoka, Ayako; Shinohara, Iku

2018-05-01

We developed the onboard processing software for the Plasma Wave Experiment (PWE) onboard the Exploration of energization and Radiation in Geospace, Arase satellite. The PWE instrument has three receivers: Electric Field Detector, Waveform Capture/Onboard Frequency Analyzer (WFC/OFA), and the High-Frequency Analyzer. We designed a pseudo-parallel processing scheme with a time-sharing system and achieved simultaneous signal processing for each receiver. Since electric and magnetic field signals are processed by the different CPUs, we developed a synchronized observation system by using shared packets on the mission network. The OFA continuously measures the power spectra, spectral matrices, and complex spectra. The OFA obtains not only the entire ELF/VLF plasma waves' activity but also the detailed properties (e.g., propagation direction and polarization) of the observed plasma waves. We performed simultaneous observation of electric and magnetic field data and successfully obtained clear wave properties of whistler-mode chorus waves using these data. In order to measure raw waveforms, we developed two modes for the WFC, `chorus burst mode' (65,536 samples/s) and `EMIC burst mode' (1024 samples/s), for the purpose of the measurement of the whistler-mode chorus waves (typically in a frequency range from several hundred Hz to several kHz) and the EMIC waves (typically in a frequency range from a few Hz to several hundred Hz), respectively. We successfully obtained the waveforms of electric and magnetic fields of whistler-mode chorus waves and ion cyclotron mode waves along the Arase's orbit. We also designed the software-type wave-particle interaction analyzer mode. In this mode, we measure electric and magnetic field waveforms continuously and transfer them to the mission data recorder onboard the Arase satellite. We also installed an onboard signal calibration function (onboard SoftWare CALibration; SWCAL). We performed onboard electric circuit diagnostics and antenna impedance measurement of the wire-probe antennas along the orbit. We utilize the results obtained using the SWCAL function when we calibrate the spectra and waveforms obtained by the PWE.[Figure not available: see fulltext.

Propagation of electromagnetic waves parallel to the magnetic field in the nightside Venus ionosphere

NASA Technical Reports Server (NTRS)

Huba, J. D.; Rowland, H. L.

1993-01-01

The propagation of electromagnetic waves parallel to the magnetic field in the nightside Venus ionosphere is presented in a theoretical and numerical analysis. The model assumes a source of electromagnetic radiation in the Venus atmosphere, such as that produced by lightning. Specifically addressed is wave propagation in the altitude range z = 130-160 km at the four frequencies detectable by the Pioneer Venus Orbiter Electric Field Detector: 100 Hz, 730 Hz, 5.4 kHz, and 30 kHz. Parameterizations of the wave intensities, peak electron density, and Poynting flux as a function of magnetic field are presented. The waves are found to propagate most easily in conditions of low electron density and high magnetic field. The results of the model are consistent with observational data.

The gyrotron - a natural source of high-power orbital angular momentum millimeter-wave beams

NASA Astrophysics Data System (ADS)

Thumm, M.; Sawant, A.; Choe, M. S.; Choi, E. M.

2017-08-01

Orbital angular momentum (OAM) of electromagnetic-wave beams provides further diversity to multiplexing in wireless communication. The present report shows that higher-order mode gyrotrons are natural sources of high-power OAM millimeter (mm) wave beams. The well-defined OAM of their rotating cavity modes operating at near cutoff frequency has been derived by photonic and electromagnetic wave approaches.

Roothaan-Hartree-Fock ground-state atomic wave functions: Slater-type orbital expansions and expectation values for Z = 2-54

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bunge, C.F.; Barrientos, J.A.; Bunge, A.V.

1993-01-01

Roothaan-Hartree-Fock orbitals expressed in a Slater-type basis are reported for the ground states of He through Xe. Energy accuracy ranges between 8 and 10 significant figures, reducing by between 21 and 2,770 times the energy errors of the previous such compilation (E. Clementi and C. Roetti, Atomic Data and Nuclear Data Tables 14, 177, 1974). For each atom, the total energy, kinetic energy, potential energy, virial ratio, electron density at the nucleus, and the Kato cusp are given together with radial expectation values [l angle]r[sup n][r angle] with n from [minus]3 to 2 for each orbital, orbital energies, and orbitalmore » expansion coefficients. 29 refs., 1 tab.« less

Comment on "Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices"

NASA Astrophysics Data System (ADS)

Piris, Mario; Pernal, Katarzyna

2017-10-01

van Dam [Phys. Rev. A 93, 052512 (2016), 10.1103/PhysRevA.93.052512] claims that the one-particle reduced density matrix (1RDM) of an interacting system can be represented by means of a single-determinant wave function of fictitious noninteracting particles. van Dam [Phys. Rev. A 93, 052512 (2016), 10.1103/PhysRevA.93.052512] introduced orbitals within a mean-field framework that produce energy levels similar to Hartree-Fock orbital energies, therefore he also claims that conventional analyses based on Koopmans' theorem are possible in 1RDM functional theory. In this Comment, we demonstrate that both claims are unfounded.

Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory.

PubMed

Huang, Ying; Rong, Chunying; Zhang, Ruiqin; Liu, Shubin

2017-01-01

Wave function theory (WFT) and density functional theory (DFT)-the two most popular solutions to electronic structure problems of atoms and molecules-share the same origin, dealing with the same subject yet using distinct methodologies. For example, molecular orbitals are artifacts in WFT, whereas in DFT, electron density plays the dominant role. One question that needs to be addressed when using these approaches to appreciate properties related to molecular structure and reactivity is if there is any link between the two. In this work, we present a piece of strong evidence addressing that very question. Using five polymeric systems as illustrative examples, we reveal that using quantities from DFT such as Shannon entropy, Fisher information, Ghosh-Berkowitz-Parr entropy, Onicescu information energy, Rényi entropy, etc., one is able to accurately evaluate orbital-related properties in WFT like frontier orbital energies and the HOMO (highest occupied molecular orbital)/LUMO (lowest unoccupied molecular orbital) gap. We verified these results at both the whole molecule level and the atoms-in-molecules level. These results provide compelling evidence suggesting that WFT and DFT are complementary to each other, both trying to comprehend the same properties of the electronic structure and molecular reactivity from different perspectives using their own characteristic vocabulary. Hence, there should be a bridge or bridges between the two approaches.

Control of the Spin Angular Momentum and Orbital Angular Momentum of a Reflected Wave by Multifunctional Graphene Metasurfaces.

PubMed

Zhang, Chen; Deng, Li; Zhu, Jianfeng; Hong, Weijun; Wang, Ling; Yang, Wenjie; Li, Shufang

2018-06-21

Three kinds of multifunctional graphene metasurfaces based on Pancharatnam⁻Berry (PB) phase cells are proposed and numerically demonstrated to control a reflected wave’s spin angular momentum (SAM) and orbital angular momentum (OAM) in the terahertz (THz) regime. Each proposed metasurface structure is composed of an array of graphene strips with different deviation angles and a back-grounded quartz substrate. In order to further help readers have a deeper insight into the graphene-based metasurfaces, a detailed design strategy is also provided. With the aid of the designed graphene elements, the proposed metasurfaces can achieve the full 360° range of phase coverage and provide manipulation of SAM and OAM of a circularly polarized (CP) wave at will. More importantly, simultaneous control of these two momentums can also be realized, and in order to demonstrate this function, a THz spin-controlled OAM beam generator with diverse topological charges is created, which can provide one more degree of freedom to improve the channel capability without increasing the bandwidth compared to a linearly polarized (LP) OAM beam. Numerical results verify the proposed graphene metasurfaces, which pave the way for generating spin OAM vortex waves for THz communication systems.

The problem of hole localization in inner-shell states of N2 and CO2 revisited with complete active space self-consistent field approach.

PubMed

Rocha, Alexandre B; de Moura, Carlos E V

2011-12-14

Potential energy curves for inner-shell states of nitrogen and carbon dioxide molecules are calculated by inner-shell complete active space self-consistent field (CASSCF) method, which is a protocol, recently proposed, to obtain specifically converged inner-shell states at multiconfigurational level. This is possible since the collapse of the wave function to a low-lying state is avoided by a sequence of constrained optimization in the orbital mixing step. The problem of localization of K-shell states is revisited by calculating their energies at CASSCF level based on both localized and delocalized orbitals. The localized basis presents the best results at this level of calculation. Transition energies are also calculated by perturbation theory, by taking the above mentioned MCSCF function as zeroth order wave function. Values for transition energy are in fairly good agreement with experimental ones. Bond dissociation energies for N(2) are considerably high, which means that these states are strongly bound. Potential curves along ground state normal modes of CO(2) indicate the occurrence of Renner-Teller effect in inner-shell states. © 2011 American Institute of Physics

Energy-level repulsion by spin-orbit coupling in two-dimensional Rydberg excitons

NASA Astrophysics Data System (ADS)

Stephanovich, V. A.; Sherman, E. Ya.; Zinner, N. T.; Marchukov, O. V.

2018-05-01

We study the effects of Rashba spin-orbit coupling on two-dimensional Rydberg exciton systems. Using analytical and numerical arguments we demonstrate that this coupling considerably modifies the wave functions and leads to a level repulsion that results in a deviation from the Poissonian statistics of the adjacent level distance distribution. This signifies the crossover to nonintegrability of the system and hints at the possibility of quantum chaos emerging. Such behavior strongly differs from the classical realization, where spin-orbit coupling produces highly entangled, chaotic electron trajectories in an exciton. We also calculate the oscillator strengths and show that randomization appears in the transitions between states with different total momenta.

Microhartree precision in density functional theory calculations

NASA Astrophysics Data System (ADS)

Gulans, Andris; Kozhevnikov, Anton; Draxl, Claudia

2018-04-01

To address ultimate precision in density functional theory calculations we employ the full-potential linearized augmented plane-wave + local-orbital (LAPW + lo) method and justify its usage as a benchmark method. LAPW + lo and two completely unrelated numerical approaches, the multiresolution analysis (MRA) and the linear combination of atomic orbitals, yield total energies of atoms with mean deviations of 0.9 and 0.2 μ Ha , respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of α iron we demonstrate the capability of LAPW + lo to reach μ Ha /atom precision also for periodic systems, which allows also for the distinction between the numerical precision and the accuracy of a given functional.

Direct Measurements of Mean Reynolds Stress and Ripple Roughness in the Presence of Energetic Forcing by Surface Waves

NASA Astrophysics Data System (ADS)

Scully, Malcolm E.; Trowbridge, John H.; Sherwood, Christopher R.; Jones, Katie R.; Traykovski, Peter

2018-04-01

Direct covariance observations of the mean flow Reynolds stress and sonar images of the seafloor collected on a wave-exposed inner continental shelf demonstrate that the drag exerted by the seabed on the overlying flow is consistent with boundary layer models for wave-current interaction, provided that the orientation and anisotropy of the bed roughness are appropriately quantified. Large spatial and temporal variations in drag result from nonequilibrium ripple dynamics, ripple anisotropy, and the orientation of the ripples relative to the current. At a location in coarse sand characterized by large two-dimensional orbital ripples, the observed drag shows a strong dependence on the relative orientation of the mean current to the ripple crests. At a contrasting location in fine sand, where more isotropic sub-orbital ripples are observed, the sensitivity of the current to the orientation of the ripples is reduced. Further, at the coarse site under conditions when the currents are parallel to the ripple crests and the wave orbital diameter is smaller than the wavelength of the relic orbital ripples, the flow becomes hydraulically smooth. This transition is not observed at the fine site, where the observed wave orbital diameter is always greater than the wavelength of the observed sub-orbital ripples. Paradoxically, the dominant along-shelf flows often experience lower drag at the coarse site than at the fine site, despite the larger ripples, highlighting the complex dynamics controlling drag in wave-exposed environments with heterogeneous roughness.

Staggering Structure

NASA Image and Video Library

2017-09-06

This view from NASA's Cassini spacecraft shows a wave structure in Saturn's rings known as the Janus 2:1 spiral density wave. Resulting from the same process that creates spiral galaxies, spiral density waves in Saturn's rings are much more tightly wound. In this case, every second wave crest is actually the same spiral arm which has encircled the entire planet multiple times. This is the only major density wave visible in Saturn's B ring. Most of the B ring is characterized by structures that dominate the areas where density waves might otherwise occur, but this innermost portion of the B ring is different. The radius from Saturn at which the wave originates (toward lower-right in this image) is 59,796 miles (96,233 kilometers) from the planet. At this location, ring particles orbit Saturn twice for every time the moon Janus orbits once, creating an orbital resonance. The wave propagates outward from the resonance (and away from Saturn), toward upper-left in this view. For reasons researchers do not entirely understand, damping of waves by larger ring structures is very weak at this location, so this wave is seen ringing for hundreds of bright wave crests, unlike density waves in Saturn's A ring. The image gives the illusion that the ring plane is tilted away from the camera toward upper-left, but this is not the case. Because of the mechanics of how this kind of wave propagates, the wavelength decreases with distance from the resonance. Thus, the upper-left of the image is just as close to the camera as the lower-right, while the wavelength of the density wave is simply shorter. This wave is remarkable because Janus, the moon that generates it, is in a strange orbital configuration. Janus and Epimetheus share practically the same orbit and trade places every four years. Every time one of those orbit swaps takes place, the ring at this location responds, spawning a new crest in the wave. The distance between any pair of crests corresponds to four years' worth of the wave propagating downstream from the resonance, which means the wave seen here encodes many decades' worth of the orbital history of Janus and Epimetheus. According to this interpretation, the part of the wave at the very upper-left of this image corresponds to the positions of Janus and Epimetheus around the time of the Voyager flybys in 1980 and 1981, which is the time at which Janus and Epimetheus were first proven to be two distinct objects (they were first observed in 1966). Epimetheus also generates waves at this location, but they are swamped by the waves from Janus, since Janus is the larger of the two moons. This image was taken on June 4, 2017, with the Cassini spacecraft narrow-angle camera. The image was acquired on the sunlit side of the rings from a distance of 47,000 miles (76,000 kilometers) away from the area pictured. The image scale is 1,730 feet (530 meters) per pixel. The phase angle, or sun-ring-spacecraft angle, is 90 degrees. https://photojournal.jpl.nasa.gov/catalog/PIA21627

A spectroscopic study of LMC X-4

NASA Technical Reports Server (NTRS)

Petro, L. D.; Hiltner, W. A.

1982-01-01

The orbital radial velocity semi-amplitude of the binary star system LMC X-4 primary was determined to be 37.9 + or - 2.4 km/s from measurements of the hydrogen absorption lines. The semi-amplitude of the He I and He II absorption lines are consistent with this, namely 44.9 + or - 5.0 and 37.3 + or - 5.3 km/s. The phase and shape of the radial velocity curves of the three ions are consistent with a circular orbit and an ephemeris based upon X-ray measurements of the neutron star, with the exception that the He II absorption line radial velocity curve has detectable shape distortion. Measurements of the He II LAMBOA 4686 emission line velocity are consistent with a phase shifted sine wave of semi-amplitude 535 km/s, a square wave of semi-amplitude 407 km/s, or high order harmonic fits. The spectral type was found to be 08.5 IV-V during X-ray eclipse. Variations to types as early as 07 occur, but not as a function or orbital phase. Absorption line peculiarities were noted on 6 of 58 spectra.

From Measure Zero to Measure Hero: Periodic Kerr Orbits and Gravitational Wave Physics

NASA Astrophysics Data System (ADS)

Perez-Giz, Gabriel

2011-12-01

A direct observational detection of gravitational waves -- perhaps the most fundamental prediction of a theory of curved spacetime -- looms close at hand. Stellar mass compact objects spiraling into supermassive black holes have received particular attention as sources of gravitational waves detectable by space-based gravitational wave observatories. A well-established approach models such an extreme mass ratio inspirals (EMRI) as an adiabatic progression through a series of Kerr geodesics. Thus, the direct detection of gravitational radiation from EMRIs and the extraction of astrophysical information from those waveforms require a thorough knowledge of the underlying geodesic dynamics. This dissertation adopts a dynamical systems approach to the study of Kerr orbits, beginning with equatorial orbits. We deduce a topological taxonomy of orbits that hinges on a correspondence between periodic orbits and rational numbers. The taxonomy defines the entire dynamics, including aperiodic motion, since every orbit is in or near the periodic set. A remarkable implication of this periodic orbit taxonomy is that the simple precessing ellipse familiar from planetary orbits is not allowed in the strong-field regime. Instead, eccentric orbits trace out precessions of multi-leaf clovers in the final stages of inspiral. Furthermore, for any black hole, there is some orbital angular momentum value in the strong-field regime below which zoom-whirl behavior becomes unavoidable. We then generalize the taxonomy to help identify nonequatorial orbits whose radial and polar frequencies are rationally related, or in resonance. The thesis culminates by describing how those resonant orbits can be leveraged for an order of magnitude or more reduction in the computational cost of adiabatic order EMRI trajectories, which are so prohibitively expensive that no such relativistically correct inspirals have been generated to date.

A "Bit" of Quantum Mechanics

ERIC Educational Resources Information Center

Oss, Stefano; Rosi, Tommaso

2015-01-01

We have developed an app for iOS-based smart-phones/tablets that allows a 3-D, complex phase-based colorful visualization of hydrogen atom wave functions. Several important features of the quantum behavior of atomic orbitals can easily be made evident, thus making this app a useful companion in introductory modern physics classes. There are many…

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Hyunbok; Lee, Jeihyun; Yi, Yeonjin, E-mail: yeonjin@yonsei.ac.kr

Metal phthalocyanines (MPcs) are well known as an efficient hole injection layer (HIL) in organic devices. They possess a low ionization energy, and so the low-lying highest occupied molecular orbital (HOMO) gives a small hole injection barrier from an anode in organic light-emitting diodes. However, in this study, we show that the hole injection characteristics of MPc are not only determined by the HOMO position but also significantly affected by the wave function distribution of the HOMO. We show that even with the HOMO level of a manganese phthalocyanine (MnPc) HIL located between the Fermi level of an indium tinmore » oxide anode and the HOMO level of a N,N′-bis(1-naphthyl)-N,N′-diphenyl-1,1′-biphenyl-4,4′-diamine hole transport layer the device performance with the MnPc HIL is rather deteriorated. This anomalous hole injection deterioration is due to the contracted HOMO wave function, which leads to small intermolecular electronic coupling. The origin of this contraction is the significant contribution of the Mn d-orbital to the MnPc HOMO.« less

Bottom boundary layer spectral dissipation estimates in the presence of wave motions

NASA Astrophysics Data System (ADS)

Gross, T. F.; Williams, A. J.; Terray, E. A.

1994-08-01

Turbulence measurements are an essential element of the Sediment TRansport Events on Shelves and Slopes experiment (STRESS). Sediment transport under waves is initiated within the wave boundary layer at the seabed, at most a few tens of centimeters deep. The suspended load is carried by turbulent diffusion above the wave boundary layer. Quantification of the turbulent diffusion active above the wave boundary layer requires estimates of shear stress or energy dissipation in the presence of oscillating flows. Measurements by Benthic Acoustic Stress Sensors of velocity fluctuations were used to derive the dissipation rate from the energy level of the spectral inertial range (the -5/3 spectrum). When the wave orbital velocity is of similar magnitude to the mean flow, kinematic effects on the estimation techniques of stress and dissipation must be included. Throughout the STRESS experiment there was always significant wave energy affecting the turbulent bottom boundary layer. LUMLEY and TERRAY [(1983) Journal of Physical Oceanography, 13, 2000-2007] presented a theory describing the effect of orbital motions on kinetic energy spectra. Their model is used here with observations of spectra taken within a turbulent boundary layer which is affected by wave motion. While their method was an explicit solution for circular wave orbits aligned with mean current we extrapolated it to the case of near bed horizontal motions, not aligned with the current. The necessity of accounting for wave orbital motion is demonstrated, but variability within the field setting limited our certainty of the improvement in accuracy the corrections afforded.

Influence of a weak gravitational wave on a bound system of two point-masses. [of binary stars

NASA Technical Reports Server (NTRS)

Turner, M. S.

1979-01-01

The problem of a weak gravitational wave impinging upon a nonrelativistic bound system of two point masses is considered. The geodesic equation for each mass is expanded in terms of two small parameters, v/c and dimensionless wave amplitude, in a manner similar to the post-Newtonian expansion; the geodesic equations are resolved into orbital and center-of-mass equations of motion. The effect of the wave on the orbit is determined by using Lagrange's planetary equations to calculate the time evolution of the orbital elements. The gauge properties of the solutions and, in particular, the gauge invariance of the secular effects are discussed.

Direct Calculation of the Scattering Amplitude Without Partial Wave Decomposition. III; Inclusion of Correlation Effects

NASA Technical Reports Server (NTRS)

Shertzer, Janine; Temkin, Aaron

2007-01-01

In the first two papers in this series, we developed a method for studying electron-hydrogen scattering that does not use partial wave analysis. We constructed an ansatz for the wave function in both the static and static exchange approximations and calculated the full scattering amplitude. Here we go beyond the static exchange approximation, and include correlation in the wave function via a modified polarized orbital. This correlation function provides a significant improvement over the static exchange approximation: the resultant elastic scattering amplitudes are in very good agreement with fully converged partial wave calculations for electron-hydrogen scattering. A fully variational modification of this approach is discussed in the conclusion of the article Popular summary of Direct calculation of the scattering amplitude without partial wave expansion. III ....." by J. Shertzer and A. Temkin. In this paper we continue the development of In this paper we continue the development of a new approach to the way in which researchers have traditionally used to calculate the scattering cross section of (low-energy) electrons from atoms. The basic mathematical problem is to solve the Schroedinger Equation (SE) corresponding the above physical process. Traditionally it was always the case that the SE was reduced to a sequence of one-dimensional (ordinary) differential equations - called partial waves which were solved and from the solutions "phase shifts" were extracted, from which the scattering cross section was calculated.

A comprehensive analysis of ion cyclotron waves in the equatorial magnetosphere of Saturn

NASA Astrophysics Data System (ADS)

Meeks, Zachary; Simon, Sven; Kabanovic, Slawa

2016-09-01

We present a comprehensive analysis of ion cyclotron waves in the equatorial magnetosphere of Saturn, considering all magnetic field data collected during the Cassini era (totaling to over 4 years of data from the equatorial plane). This dataset includes eight targeted flybys of Enceladus, three targeted flybys of Dione, and three targeted flybys of Rhea. Because all remaining orbits of Cassini are high-inclination, our study provides the complete map of ion cyclotron waves in Saturn's equatorial magnetosphere during the Cassini era. We provide catalogs of the radial and longitudinal dependencies of the occurrence rate and amplitude of the ion cyclotron fundamental and first harmonic wave modes. The fundamental wave mode is omnipresent between the orbits of Enceladus and Dione and evenly distributed across all Local Times. The occurrence rate of the fundamental mode displays a Fermi-Dirac-like profile with respect to radial distance from Saturn. Detection of the first harmonic mode is a rare event occurring in only 0.49% of measurements taken and always in conjunction with the fundamental mode. We also search for a dependency of the ion cyclotron wave field on the orbital positions of the icy moons Enceladus, Dione, and Rhea. On magnetospheric length scales, the wave field is independent of the moons' orbital positions. For Enceladus, we analyze wave amplitude profiles of seven close flybys (E9, E12, E13, E14, E17, E18, and E19), which occurred during the studied trajectory segments, to look for any local effects of Enceladan plume variability on the wave field. We find that even in the close vicinity of Enceladus, the wave amplitudes display no discernible dependency on Enceladus' angular distance to its orbital apocenter. Thus, the correlation between plume activity and angular distance to apocenter proposed by Hedman et al. (2013) does not leave a clearly distinguishable imprint in the ion cyclotron wave field.

On the arbitrary l-wave solutions of the deformed hyperbolic manning-rosen potential including an improved approximation to the orbital centrifugal term

NASA Astrophysics Data System (ADS)

Xu, Chun-Long; Zhang, Min-Cang

2017-01-01

The arbitrary l-wave solutions to the Schrödinger equation for the deformed hyperbolic Manning-Rosen potential is investigated analytically by using the Nikiforov-Uvarov method, the centrifugal term is treated with an improved Greene and Aldrich's approximation scheme. The wavefunctions depend on the deformation parameter q, which is expressed in terms of the Jocobi polynomial or the hypergeometric function. The bound state energy is obtained, and the discrete spectrum is shown to be independent of the deformation parameter q.

First all-sky search for continuous gravitational waves from unknown sources in binary systems

NASA Astrophysics Data System (ADS)

Aasi, J.; Abbott, B. P.; Abbott, R.; Abbott, T.; Abernathy, M. R.; Accadia, T.; Acernese, F.; Ackley, K.; Adams, C.; Adams, T.; Addesso, P.; Adhikari, R. X.; Affeldt, C.; Agathos, M.; Aggarwal, N.; Aguiar, O. D.; Ain, A.; Ajith, P.; Alemic, A.; Allen, B.; Allocca, A.; Amariutei, D.; Andersen, M.; Anderson, R.; Anderson, S. B.; Anderson, W. G.; Arai, K.; Araya, M. C.; Arceneaux, C.; Areeda, J.; Aston, S. M.; Astone, P.; Aufmuth, P.; Aulbert, C.; Austin, L.; Aylott, B. E.; Babak, S.; Baker, P. T.; Ballardin, G.; Ballmer, S. W.; Barayoga, J. C.; Barbet, M.; Barish, B. C.; Barker, D.; Barone, F.; Barr, B.; Barsotti, L.; Barsuglia, M.; Barton, M. A.; Bartos, I.; Bassiri, R.; Basti, A.; Batch, J. C.; Bauchrowitz, J.; Bauer, Th. S.; Behnke, B.; Bejger, M.; Beker, M. G.; Belczynski, C.; Bell, A. S.; Bell, C.; Bergmann, G.; Bersanetti, D.; Bertolini, A.; Betzwieser, J.; Beyersdorf, P. T.; Bilenko, I. A.; Billingsley, G.; Birch, J.; Biscans, S.; Bitossi, M.; Bizouard, M. A.; Black, E.; Blackburn, J. K.; Blackburn, L.; Blair, D.; Bloemen, S.; Blom, M.; Bock, O.; Bodiya, T. P.; Boer, M.; Bogaert, G.; Bogan, C.; Bond, C.; Bondu, F.; Bonelli, L.; Bonnand, R.; Bork, R.; Born, M.; Boschi, V.; Bose, Sukanta; Bosi, L.; Bradaschia, C.; Brady, P. R.; Braginsky, V. B.; Branchesi, M.; Brau, J. E.; Briant, T.; Bridges, D. O.; Brillet, A.; Brinkmann, M.; Brisson, V.; Brooks, A. F.; Brown, D. A.; Brown, D. D.; Brückner, F.; Buchman, S.; Bulik, T.; Bulten, H. J.; Buonanno, A.; Burman, R.; Buskulic, D.; Buy, C.; Cadonati, L.; Cagnoli, G.; Calderón Bustillo, J.; Calloni, E.; Camp, J. B.; Campsie, P.; Cannon, K. C.; Canuel, B.; Cao, J.; Capano, C. D.; Carbognani, F.; Carbone, L.; Caride, S.; Castiglia, A.; Caudill, S.; Cavaglià, M.; Cavalier, F.; Cavalieri, R.; Celerier, C.; Cella, G.; Cepeda, C.; Cesarini, E.; Chakraborty, R.; Chalermsongsak, T.; Chamberlin, S. J.; Chao, S.; Charlton, P.; Chassande-Mottin, E.; Chen, X.; Chen, Y.; Chincarini, A.; Chiummo, A.; Cho, H. S.; Chow, J.; Christensen, N.; Chu, Q.; Chua, S. S. Y.; Chung, S.; Ciani, G.; Clara, F.; Clark, J. A.; Cleva, F.; Coccia, E.; Cohadon, P.-F.; Colla, A.; Collette, C.; Colombini, M.; Cominsky, L.; Constancio, M.; Conte, A.; Cook, D.; Corbitt, T. R.; Cordier, M.; Cornish, N.; Corpuz, A.; Corsi, A.; Costa, C. A.; Coughlin, M. W.; Coughlin, S.; Coulon, J.-P.; Countryman, S.; Couvares, P.; Coward, D. M.; Cowart, M.; Coyne, D. C.; Coyne, R.; Craig, K.; Creighton, J. D. E.; Creighton, T. D.; Crowder, S. G.; Cumming, A.; Cunningham, L.; Cuoco, E.; Dahl, K.; Dal Canton, T.; Damjanic, M.; Danilishin, S. L.; D'Antonio, S.; Danzmann, K.; Dattilo, V.; Daveloza, H.; Davier, M.; Davies, G. S.; Daw, E. J.; Day, R.; Dayanga, T.; Debreczeni, G.; Degallaix, J.; Deléglise, S.; Del Pozzo, W.; Denker, T.; Dent, T.; Dereli, H.; Dergachev, V.; De Rosa, R.; DeRosa, R. T.; DeSalvo, R.; Dhurandhar, S.; Díaz, M.; Di Fiore, L.; Di Lieto, A.; Di Palma, I.; Di Virgilio, A.; Donath, A.; Donovan, F.; Dooley, K. L.; Doravari, S.; Dossa, S.; Douglas, R.; Downes, T. P.; Drago, M.; Drever, R. W. P.; Driggers, J. C.; Du, Z.; Dwyer, S.; Eberle, T.; Edo, T.; Edwards, M.; Effler, A.; Eggenstein, H.; Ehrens, P.; Eichholz, J.; Eikenberry, S. S.; Endrőczi, G.; Essick, R.; Etzel, T.; Evans, M.; Evans, T.; Factourovich, M.; Fafone, V.; Fairhurst, S.; Fang, Q.; Farinon, S.; Farr, B.; Farr, W. M.; Favata, M.; Fehrmann, H.; Fejer, M. M.; Feldbaum, D.; Feroz, F.; Ferrante, I.; Ferrini, F.; Fidecaro, F.; Finn, L. S.; Fiori, I.; Fisher, R. P.; Flaminio, R.; Fournier, J.-D.; Franco, S.; Frasca, S.; Frasconi, F.; Frede, M.; Frei, Z.; Freise, A.; Frey, R.; Fricke, T. T.; Fritschel, P.; Frolov, V. V.; Fulda, P.; Fyffe, M.; Gair, J.; Gammaitoni, L.; Gaonkar, S.; Garufi, F.; Gehrels, N.; Gemme, G.; Genin, E.; Gennai, A.; Ghosh, S.; Giaime, J. A.; Giardina, K. D.; Giazotto, A.; Gill, C.; Gleason, J.; Goetz, E.; Goetz, R.; Gondan, L.; González, G.; Gordon, N.; Gorodetsky, M. L.; Gossan, S.; Goßler, S.; Gouaty, R.; Gräf, C.; Graff, P. B.; Granata, M.; Grant, A.; Gras, S.; Gray, C.; Greenhalgh, R. J. S.; Gretarsson, A. M.; Groot, P.; Grote, H.; Grover, K.; Grunewald, S.; Guidi, G. M.; Guido, C.; Gushwa, K.; Gustafson, E. K.; Gustafson, R.; Hammer, D.; Hammond, G.; Hanke, M.; Hanks, J.; Hanna, C.; Hanson, J.; Harms, J.; Harry, G. M.; Harry, I. W.; Harstad, E. D.; Hart, M.; Hartman, M. T.; Haster, C.-J.; Haughian, K.; Heidmann, A.; Heintze, M.; Heitmann, H.; Hello, P.; Hemming, G.; Hendry, M.; Heng, I. S.; Heptonstall, A. W.; Heurs, M.; Hewitson, M.; Hild, S.; Hoak, D.; Hodge, K. A.; Holt, K.; Hooper, S.; Hopkins, P.; Hosken, D. J.; Hough, J.; Howell, E. J.; Hu, Y.; Huerta, E.; Hughey, B.; Husa, S.; Huttner, S. H.; Huynh, M.; Huynh-Dinh, T.; Ingram, D. R.; Inta, R.; Isogai, T.; Ivanov, A.; Iyer, B. R.; Izumi, K.; Jacobson, M.; James, E.; Jang, H.; Jaranowski, P.; Ji, Y.; Jiménez-Forteza, F.; Johnson, W. W.; Jones, D. I.; Jones, R.; Jonker, R. J. G.; Ju, L.; K, Haris; Kalmus, P.; Kalogera, V.; Kandhasamy, S.; Kang, G.; Kanner, J. B.; Karlen, J.; Kasprzack, M.; Katsavounidis, E.; Katzman, W.; Kaufer, H.; Kawabe, K.; Kawazoe, F.; Kéfélian, F.; Keiser, G. M.; Keitel, D.; Kelley, D. B.; Kells, W.; Khalaidovski, A.; Khalili, F. Y.; Khazanov, E. A.; Kim, C.; Kim, K.; Kim, N.; Kim, N. G.; Kim, Y.-M.; King, E. J.; King, P. J.; Kinzel, D. L.; Kissel, J. S.; Klimenko, S.; Kline, J.; Koehlenbeck, S.; Kokeyama, K.; Kondrashov, V.; Koranda, S.; Korth, W. Z.; Kowalska, I.; Kozak, D. B.; Kremin, A.; Kringel, V.; Krishnan, B.; Królak, A.; Kuehn, G.; Kumar, A.; Kumar, P.; Kumar, R.; Kuo, L.; Kutynia, A.; Kwee, P.; Landry, M.; Lantz, B.; Larson, S.; Lasky, P. D.; Lawrie, C.; Lazzarini, A.; Lazzaro, C.; Leaci, P.; Leavey, S.; Lebigot, E. O.; Lee, C.-H.; Lee, H. K.; Lee, H. M.; Lee, J.; Leonardi, M.; Leong, J. R.; Le Roux, A.; Leroy, N.; Letendre, N.; Levin, Y.; Levine, B.; Lewis, J.; Li, T. G. F.; Libbrecht, K.; Libson, A.; Lin, A. C.; Littenberg, T. B.; Litvine, V.; Lockerbie, N. A.; Lockett, V.; Lodhia, D.; Loew, K.; Logue, J.; Lombardi, A. L.; Lorenzini, M.; Loriette, V.; Lormand, M.; Losurdo, G.; Lough, J.; Lubinski, M. J.; Lück, H.; Luijten, E.; Lundgren, A. P.; Lynch, R.; Ma, Y.; Macarthur, J.; Macdonald, E. P.; MacDonald, T.; Machenschalk, B.; MacInnis, M.; Macleod, D. M.; Magana-Sandoval, F.; Mageswaran, M.; Maglione, C.; Mailand, K.; Majorana, E.; Maksimovic, I.; Malvezzi, V.; Man, N.; Manca, G. M.; Mandel, I.; Mandic, V.; Mangano, V.; Mangini, N.; Mantovani, M.; Marchesoni, F.; Marion, F.; Márka, S.; Márka, Z.; Markosyan, A.; Maros, E.; Marque, J.; Martelli, F.; Martin, I. W.; Martin, R. M.; Martinelli, L.; Martynov, D.; Marx, J. N.; Mason, K.; Masserot, A.; Massinger, T. J.; Matichard, F.; Matone, L.; Matzner, R. A.; Mavalvala, N.; Mazumder, N.; Mazzolo, G.; McCarthy, R.; McClelland, D. E.; McGuire, S. C.; McIntyre, G.; McIver, J.; McLin, K.; Meacher, D.; Meadors, G. D.; Mehmet, M.; Meidam, J.; Meinders, M.; Melatos, A.; Mendell, G.; Mercer, R. A.; Meshkov, S.; Messenger, C.; Meyers, P.; Miao, H.; Michel, C.; Mikhailov, E. E.; Milano, L.; Milde, S.; Miller, J.; Minenkov, Y.; Mingarelli, C. M. F.; Mishra, C.; Mitra, S.; Mitrofanov, V. P.; Mitselmakher, G.; Mittleman, R.; Moe, B.; Moesta, P.; Mohan, M.; Mohapatra, S. R. P.; Moraru, D.; Moreno, G.; Morgado, N.; Morriss, S. R.; Mossavi, K.; Mours, B.; Mow-Lowry, C. M.; Mueller, C. L.; Mueller, G.; Mukherjee, S.; Mullavey, A.; Munch, J.; Murphy, D.; Murray, P. G.; Mytidis, A.; Nagy, M. F.; Nanda Kumar, D.; Nardecchia, I.; Naticchioni, L.; Nayak, R. K.; Necula, V.; Nelemans, G.; Neri, I.; Neri, M.; Newton, G.; Nguyen, T.; Nitz, A.; Nocera, F.; Nolting, D.; Normandin, M. E. N.; Nuttall, L. K.; Ochsner, E.; O'Dell, J.; Oelker, E.; Oh, J. J.; Oh, S. H.; Ohme, F.; Oppermann, P.; O'Reilly, B.; O'Shaughnessy, R.; Osthelder, C.; Ottaway, D. J.; Ottens, R. S.; Overmier, H.; Owen, B. J.; Padilla, C.; Pai, A.; Palashov, O.; Palomba, C.; Pan, H.; Pan, Y.; Pankow, C.; Paoletti, F.; Paoletti, R.; Papa, M. A.; Paris, H.; Pasqualetti, A.; Passaquieti, R.; Passuello, D.; Pedraza, M.; Penn, S.; Perreca, A.; Phelps, M.; Pichot, M.; Pickenpack, M.; Piergiovanni, F.; Pierro, V.; Pinard, L.; Pinto, I. M.; Pitkin, M.; Poeld, J.; Poggiani, R.; Poteomkin, A.; Powell, J.; Prasad, J.; Premachandra, S.; Prestegard, T.; Price, L. R.; Prijatelj, M.; Privitera, S.; Prix, R.; Prodi, G. A.; Prokhorov, L.; Puncken, O.; Punturo, M.; Puppo, P.; Qin, J.; Quetschke, V.; Quintero, E.; Quiroga, G.; Quitzow-James, R.; Raab, F. J.; Rabeling, D. S.; Rácz, I.; Radkins, H.; Raffai, P.; Raja, S.; Rajalakshmi, G.; Rakhmanov, M.; Ramet, C.; Ramirez, K.; Rapagnani, P.; Raymond, V.; Re, V.; Read, J.; Reed, C. M.; Regimbau, T.; Reid, S.; Reitze, D. H.; Rhoades, E.; Ricci, F.; Riles, K.; Robertson, N. A.; Robinet, F.; Rocchi, A.; Rodruck, M.; Rolland, L.; Rollins, J. G.; Romano, R.; Romanov, G.; Romie, J. H.; Rosińska, D.; Rowan, S.; Rüdiger, A.; Ruggi, P.; Ryan, K.; Salemi, F.; Sammut, L.; Sandberg, V.; Sanders, J. R.; Sannibale, V.; Santiago-Prieto, I.; Saracco, E.; Sassolas, B.; Sathyaprakash, B. S.; Saulson, P. R.; Savage, R.; Scheuer, J.; Schilling, R.; Schnabel, R.; Schofield, R. M. S.; Schreiber, E.; Schuette, D.; Schutz, B. F.; Scott, J.; Scott, S. M.; Sellers, D.; Sengupta, A. S.; Sentenac, D.; Sequino, V.; Sergeev, A.; Shaddock, D.; Shah, S.; Shahriar, M. S.; Shaltev, M.; Shapiro, B.; Shawhan, P.; Shoemaker, D. H.; Sidery, T. L.; Siellez, K.; Siemens, X.; Sigg, D.; Simakov, D.; Singer, A.; Singer, L.; Singh, R.; Sintes, A. M.; Slagmolen, B. J. J.; Slutsky, J.; Smith, J. R.; Smith, M.; Smith, R. J. E.; Smith-Lefebvre, N. D.; Son, E. J.; Sorazu, B.; Souradeep, T.; Sperandio, L.; Staley, A.; Stebbins, J.; Steinlechner, J.; Steinlechner, S.; Stephens, B. C.; Steplewski, S.; Stevenson, S.; Stone, R.; Stops, D.; Strain, K. A.; Straniero, N.; Strigin, S.; Sturani, R.; Stuver, A. L.; Summerscales, T. Z.; Susmithan, S.; Sutton, P. J.; Swinkels, B.; Tacca, M.; Talukder, D.; Tanner, D. B.; Tarabrin, S. P.; Taylor, R.; ter Braack, A. P. M.; Thirugnanasambandam, M. P.; Thomas, M.; Thomas, P.; Thorne, K. A.; Thorne, K. S.; Thrane, E.; Tiwari, V.; Tokmakov, K. V.; Tomlinson, C.; Toncelli, A.; Tonelli, M.; Torre, O.; Torres, C. V.; Torrie, C. I.; Travasso, F.; Traylor, G.; Tse, M.; Ugolini, D.; Unnikrishnan, C. S.; Urban, A. L.; Urbanek, K.; Vahlbruch, H.; Vajente, G.; Valdes, G.; Vallisneri, M.; van den Brand, J. F. J.; Van Den Broeck, C.; van der Putten, S.; van der Sluys, M. V.; van Heijningen, J.; van Veggel, A. A.; Vass, S.; Vasúth, M.; Vaulin, R.; Vecchio, A.; Vedovato, G.; Veitch, J.; Veitch, P. J.; Venkateswara, K.; Verkindt, D.; Verma, S. S.; Vetrano, F.; Viceré, A.; Vincent-Finley, R.; Vinet, J.-Y.; Vitale, S.; Vo, T.; Vocca, H.; Vorvick, C.; Vousden, W. D.; Vyachanin, S. P.; Wade, A.; Wade, L.; Wade, M.; Walker, M.; Wallace, L.; Wang, M.; Wang, X.; Ward, R. L.; Was, M.; Weaver, B.; Wei, L.-W.; Weinert, M.; Weinstein, A. J.; Weiss, R.; Welborn, T.; Wen, L.; Wessels, P.; West, M.; Westphal, T.; Wette, K.; Whelan, J. T.; White, D. J.; Whiting, B. F.; Wiesner, K.; Wilkinson, C.; Williams, K.; Williams, L.; Williams, R.; Williams, T.; Williamson, A. R.; Willis, J. L.; Willke, B.; Wimmer, M.; Winkler, W.; Wipf, C. C.; Wiseman, A. G.; Wittel, H.; Woan, G.; Worden, J.; Yablon, J.; Yakushin, I.; Yamamoto, H.; Yancey, C. C.; Yang, H.; Yang, Z.; Yoshida, S.; Yvert, M.; ZadroŻny, A.; Zanolin, M.; Zendri, J.-P.; Zhang, Fan; Zhang, L.; Zhao, C.; Zhu, X. J.; Zucker, M. E.; Zuraw, S.; Zweizig, J.; LIGO Scientific Collaboration; Virgo Collaboration

2014-09-01

We present the first results of an all-sky search for continuous gravitational waves from unknown spinning neutron stars in binary systems using LIGO and Virgo data. Using a specially developed analysis program, the TwoSpect algorithm, the search was carried out on data from the sixth LIGO science run and the second and third Virgo science runs. The search covers a range of frequencies from 20 Hz to 520 Hz, a range of orbital periods from 2 to ˜2,254 h and a frequency- and period-dependent range of frequency modulation depths from 0.277 to 100 mHz. This corresponds to a range of projected semimajor axes of the orbit from ˜0.6×10-3 ls to ˜6,500 ls assuming the orbit of the binary is circular. While no plausible candidate gravitational wave events survive the pipeline, upper limits are set on the analyzed data. The most sensitive 95% confidence upper limit obtained on gravitational wave strain is 2.3×10-24 at 217 Hz, assuming the source waves are circularly polarized. Although this search has been optimized for circular binary orbits, the upper limits obtained remain valid for orbital eccentricities as large as 0.9. In addition, upper limits are placed on continuous gravitational wave emission from the low-mass x-ray binary Scorpius X-1 between 20 Hz and 57.25 Hz.

Imaging the square of the correlated two-electron wave function of a hydrogen molecule

DOE PAGES

Waitz, M.; Bello, R. Y.; Metz, D.; ...

2017-12-22

The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the constituents is decisive and the spatial and the momentum distribution of one electron depends on those of the other electrons and the nuclei. Such correlations have escaped direct observation by imaging techniques so far. Here, we implement an imaging scheme which visualizes correlations between electrons by coincident detection of the reaction fragments after high energy photofragmentation. With this technique, we examine the H 2 two-electron wave function in whichmore » electron-electron correlation beyond the mean-field level is prominent. We visualize the dependence of the wave function on the internuclear distance. High energy photoelectrons are shown to be a powerful tool for molecular imaging. Finally, our study paves the way for future time resolved correlation imaging at FELs and laser based X-ray sources.« less

Analytical Solutions of the Schrödinger Equation for the Manning-Rosen plus Hulthén Potential Within SUSY Quantum Mechanics

NASA Astrophysics Data System (ADS)

Ahmadov, A. I.; Naeem, Maria; Qocayeva, M. V.; Tarverdiyeva, V. A.

2018-02-01

In this paper, the bound state solution of the modified radial Schrödinger equation is obtained for the Manning-Rosen plus Hulthén potential by implementing the novel improved scheme to surmount the centrifugal term. The energy eigenvalues and corresponding radial wave functions are defined for any l ≠ 0 angular momentum case via the Nikiforov-Uvarov (NU) and supersymmetric quantum mechanics (SUSYQM) methods. By using these two different methods, equivalent expressions are obtained for the energy eigenvalues, and the expression of radial wave functions transformations to each other is demonstrated. The energy levels are worked out and the corresponding normalized eigenfunctions are represented in terms of the Jacobi polynomials for arbitrary l states. A closed form of the normalization constant of the wave functions is also found. It is shown that, the energy eigenvalues and eigenfunctions are sensitive to nr radial and l orbital quantum numbers.

Imaging the square of the correlated two-electron wave function of a hydrogen molecule.

PubMed

Waitz, M; Bello, R Y; Metz, D; Lower, J; Trinter, F; Schober, C; Keiling, M; Lenz, U; Pitzer, M; Mertens, K; Martins, M; Viefhaus, J; Klumpp, S; Weber, T; Schmidt, L Ph H; Williams, J B; Schöffler, M S; Serov, V V; Kheifets, A S; Argenti, L; Palacios, A; Martín, F; Jahnke, T; Dörner, R

2017-12-22

The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the constituents is decisive and the spatial and the momentum distribution of one electron depends on those of the other electrons and the nuclei. Such correlations have escaped direct observation by imaging techniques so far. Here, we implement an imaging scheme which visualizes correlations between electrons by coincident detection of the reaction fragments after high energy photofragmentation. With this technique, we examine the H 2 two-electron wave function in which electron-electron correlation beyond the mean-field level is prominent. We visualize the dependence of the wave function on the internuclear distance. High energy photoelectrons are shown to be a powerful tool for molecular imaging. Our study paves the way for future time resolved correlation imaging at FELs and laser based X-ray sources.

Imaging the square of the correlated two-electron wave function of a hydrogen molecule

DOE Office of Scientific and Technical Information (OSTI.GOV)

Waitz, M.; Bello, R. Y.; Metz, D.

The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the constituents is decisive and the spatial and the momentum distribution of one electron depends on those of the other electrons and the nuclei. Such correlations have escaped direct observation by imaging techniques so far. Here, we implement an imaging scheme which visualizes correlations between electrons by coincident detection of the reaction fragments after high energy photofragmentation. With this technique, we examine the H 2 two-electron wave function in whichmore » electron-electron correlation beyond the mean-field level is prominent. We visualize the dependence of the wave function on the internuclear distance. High energy photoelectrons are shown to be a powerful tool for molecular imaging. Finally, our study paves the way for future time resolved correlation imaging at FELs and laser based X-ray sources.« less

Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study.

PubMed

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

2018-03-21

We investigate the structure of the one-body reduced density matrix of three electron systems, i.e., doublet and quadruplet spin configurations, corresponding to the smallest interacting system with an open-shell ground state. To this end, we use configuration interaction (CI) expansions of the exact wave function in Slater determinants built from natural orbitals in a finite dimensional Hilbert space. With the exception of maximally polarized systems, the natural orbitals of spin eigenstates are generally spin dependent, i.e., the spatial parts of the up and down natural orbitals form two different sets. A measure to quantify this spin dependence is introduced and it is shown that it varies by several orders of magnitude depending on the system. We also study the ordering issue of the spin-dependent occupation numbers which has practical implications in reduced density matrix functional theory minimization schemes, when generalized Pauli constraints (GPCs) are imposed and in the form of the CI expansion in terms of the natural orbitals. Finally, we discuss the aforementioned CI expansion when there are GPCs that are almost "pinned."

Momentum-resolved radio-frequency spectroscopy of a spin-orbit-coupled atomic Fermi gas near a Feshbach resonance in harmonic traps

NASA Astrophysics Data System (ADS)

Peng, Shi-Guo; Liu, Xia-Ji; Hu, Hui; Jiang, Kaijun

2012-12-01

We theoretically investigate the momentum-resolved radio-frequency spectroscopy of a harmonically trapped atomic Fermi gas near a Feshbach resonance in the presence of equal Rashba and Dresselhaus spin-orbit coupling. The system is qualitatively modeled as an ideal gas mixture of atoms and molecules, in which the properties of molecules, such as the wave function, binding energy, and effective mass, are determined from the two-particle solution of two interacting atoms. We calculate separately the radio-frequency response from atoms and molecules at finite temperatures by using the standard Fermi golden rule and take into account the effect of harmonic traps within local density approximation. The total radio-frequency spectroscopy is discussed as functions of temperature and spin-orbit coupling strength. Our results give a qualitative picture of radio-frequency spectroscopy of a resonantly interacting spin-orbit-coupled Fermi gas and can be directly tested in atomic Fermi gases of 40K atoms at Shanxi University and 6Li atoms at the Massachusetts Institute of Technology.

Classification of "multipole" superconductivity in multiorbital systems and its implications

NASA Astrophysics Data System (ADS)

Nomoto, T.; Hattori, K.; Ikeda, H.

2016-11-01

Motivated by a growing interest in multiorbital superconductors with spin-orbit interactions, we perform the group-theoretical classification of various unconventional superconductivity emerging in symmorphic O , D4, and D6 space groups. The generalized Cooper pairs, which we here call "multipole" superconductivity, possess spin-orbital coupled (multipole) degrees of freedom, instead of the conventional spin singlet/triplet in single-orbital systems. From the classification, we obtain the following key consequences, which have never been focused in the long history of research in this field: (1) A superconducting gap function with Γ9⊗Γ9 in D6 possesses nontrivial momentum dependence different from the usual spin-1/2 classification. (2) Unconventional gap structure can be realized in the BCS approximation of purely local (onsite) interactions irrespective of attraction/repulsion. It implies the emergence of an electron-phonon (e-ph) driven unconventional superconductivity. (3) Reflecting symmetry of orbital basis functions there appear not symmetry protected but inevitable line nodes/gap minima, and thus, anisotropic s -wave superconductivity can be naturally explained even in the absence of competing fluctuations.

Cluster observations of band-limited Pc 1 waves associated with streaming H+ and O+ ions in the high-altitude plasma mantle

NASA Astrophysics Data System (ADS)

Engebretson, M. J.; Kahlstorf, C. R. G.; Murr, D. L.; Posch, J. L.; Keiling, A.; Lavraud, B.; Rème, H.; Lessard, M. R.; Kim, E.-H.; Johnson, J. R.; Dombeck, J.; Grison, B.; Robert, P.; Glassmeier, K.-H.; Décréau, P. M. E.

2012-10-01

Bursts of band-limited Pc 1 waves (0.2 to ˜1.0 Hz) with normalized frequency f/fH+ ˜ 0.5 have been observed by the Cluster spacecraft during many passes through the high-latitude plasma mantle. These transverse, left-hand polarized waves are associated with regions of H+ and O+ ions streaming away from Earth along magnetic field lines at the same velocity (˜140 km/s). Waves were observed only when H+ fluxes increased by factors of 10-1000 and energies of both ion species increased by factors of up to 10. We present two satellite-ground conjunctions to demonstrate the high latitude localization of these waves and their ability to reach the polar ionosphere and two extended examples of waves and associated ion distribution functions near the southern dusk flank magnetopause. We also present the results of a search for all such events during Cluster's 2002 and 2003 passages through the magnetotail, with orbital precession covering dawn to dusk on Earth's night side (June through December). A total of 46 events (band-limited Pc 1-2 waves accompanied by a sustained population of streaming H+ and O+ ions, separated by at least 12 min) were observed on 29 days. The waves were generally associated with intervals of southward IMF Bz and/or large IMF By (times of active cusp reconnection), and often but not always occurred during the main phase or early recovery phase of magnetic storms. Analysis of selected events shows that the waves are associated with large H+ temperature anisotropy, and that the waves propagate opposite to the direction of the streaming ions. A wave instability analysis using the WHAMP code confirms that the generation of these waves, via the ion cyclotron instability, is basically consistent with known physics. Their extended region of wave growth is likely, however, to reach tailward significantly beyond the Cluster orbit.

Finite Larmor radius effects on weak turbulence transport

NASA Astrophysics Data System (ADS)

Kryukov, N.; Martinell, J. J.

2018-06-01

Transport of test particles in two-dimensional weak turbulence with waves propagating along the poloidal direction is studied using a reduced model. Finite Larmor radius (FLR) effects are included by gyroaveraging over one particle orbit. For low wave amplitudes the motion is mostly regular with particles trapped in the potential wells. As the amplitude increases the trajectories become chaotic and the Larmor radius modifies the orbits. For a thermal distribution of Finite Larmor radii the particle distribution function (PDF) is Gaussian for small th$ (thermal gyroradius) but becomes non-Gaussian for large th$ . However, the time scaling of transport is diffusive, as characterized by a linear dependence of the variance of the PDF with time. An explanation for this behaviour is presented that provides an expression for an effective diffusion coefficient and reproduces the numerical results for large wave amplitudes which implies generalized chaos. When a shear flow is added in the direction of wave propagation, a modified model is obtained that produces free-streaming particle trajectories in addition to trapped ones; these contribute to ballistic transport for low wave amplitude but produce super-ballistic transport in the chaotic regime. As in the previous case, the PDF is Gaussian for low th$ becoming non-Gaussian as it increases. The perpendicular transport presents the same behaviour as in the case with no flow but the diffusion is faster in the presence of the flow.

Pseudopotential plane-wave calculation of the structural properties of yttrium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Y.; Chou, M.Y.

1991-11-01

The structural properties of hexagonal-close-packed yttrium are studied by using the plane-wave basis within the pseudopotential method and local-density-functional approximation. By employing a soft'' pseudopotential proposed by Troullier and Martins, satisfactory convergence is achieved with a plane-wave energy cutoff of 30--40 Ry for this early-transition-metal element. The overall results for the structural properties are in good agreement with experiment. It is found that the charge overlap between core and valence electrons has a substantial effect on the accuracy of the calculated structural properties. Two different calculations are performed with and without the outer-core 4{ital p} orbital included as a valencemore » state. In addition, as found in some other local-density calculations, the uncertainty in the results due to different exchange-correlation energy functionals may not be negligible in transition metals.« less

Orbital phase dependent IUE spectra of the nova like binary II Arietis

NASA Technical Reports Server (NTRS)

Guinan, E. F.; Sion, E. M.

1981-01-01

Nine low dispersion IUE spectra of the nova like binary TT Ari over its 3h17m orbital period were obtained. Four short wave spectra and five long wave spectra exhibit marked changes in line strength and continuum shape with orbital phase. The short wave spectra show the presence in absorption of C III, Lyman alpha, SiIII, NV, SiIV, CIV, HeII, AlIII, and NIV. The CIV shows a P Cygni profile on two of the spectra. Implications of these spectra for the nature of nova like variables are discussed.

Precision ephemerides for gravitational-wave searches - III. Revised system parameters of Sco X-1

NASA Astrophysics Data System (ADS)

Wang, L.; Steeghs, D.; Galloway, D. K.; Marsh, T.; Casares, J.

2018-06-01

Neutron stars in low-mass X-ray binaries are considered promising candidate sources of continuous gravitational-waves. These neutron stars are typically rotating many hundreds of times a second. The process of accretion can potentially generate and support non-axisymmetric distortions to the compact object, resulting in persistent emission of gravitational-waves. We present a study of existing optical spectroscopic data for Sco X-1, a prime target for continuous gravitational-wave searches, with the aim of providing revised constraints on key orbital parameters required for a directed search with advanced-LIGO data. From a circular orbit fit to an improved radial velocity curve of the Bowen emission components, we derived an updated orbital period and ephemeris. Centre of symmetry measurements from the Bowen Doppler tomogram yield a centre of the disc component of 90 km s-1, which we interpret as a revised upper limit to the projected orbital velocity of the NS K1. By implementing Monte Carlo binary parameter calculations, and imposing new limits on K1 and the rotational broadening, we obtained a complete set of dynamical system parameter constraints including a new range for K1 of 40-90 km s-1. Finally, we discussed the implications of the updated orbital parameters for future continuous-waves searches.

Experiment definition studies for AMPS Spacelab

NASA Technical Reports Server (NTRS)

Liemohn, H.

1975-01-01

The electrical charging of the space shuttle orbiter is discussed in relation to the AMPS Spacelab payload along with an operations research technique for the selection of AMPS Spacelab experiments. Experiments proposed for AMPS include: hydromagnetic wave experiments; bistatic sounder of AMPS wake; and an artificial meteor gun. Experiment objectives and instrument functions are given for all experiments.

Condition of cardiovascular systems of astronauts during flight of Soyuz orbital station

NASA Technical Reports Server (NTRS)

Degtyarev, V. A.; Popov, I. I.; Batenchuk-Tusko, T. V.; Kolmykova, N. D.; Lapshina, N. A.; Kirillova, Z. A.; Doroshev, V. G.; Kukushkin, Y. A.

1975-01-01

Extensive studies of blood circulation functions during manned space flight demonstrated a pronounced tendency toward an increase in minute volume of the blood and a decrease in pulse wave propagation rate. Individual blood circulation indices had large amplitude fluctuations. Physical work loads caused slow recovery of heart rate, arterial pressure and minute blood volume.

Quantum X waves with orbital angular momentum in nonlinear dispersive media

NASA Astrophysics Data System (ADS)

Ornigotti, Marco; Conti, Claudio; Szameit, Alexander

2018-06-01

We present a complete and consistent quantum theory of generalised X waves with orbital angular momentum in dispersive media. We show that the resulting quantised light pulses are affected by neither dispersion nor diffraction and are therefore resilient against external perturbations. The nonlinear interaction of quantised X waves in quadratic and Kerr nonlinear media is also presented and studied in detail.

A Comprehensive Analysis of Ion Cyclotron Waves in the Equatorial Magnetosphere of Saturn

NASA Astrophysics Data System (ADS)

Meeks, Z. C.; Simon, S.

2016-12-01

We present a comprehensive analysis of ion cyclotron waves in the equatorial magnetosphere of Saturn, considering all magnetic field data collected during the Cassini era (totaling to over 4 years of data from the equatorial plane). This dataset includes eight targeted flybys of Enceladus, three targeted flybys of Dione, and three targeted flybys of Rhea. Because all remaining orbits of Cassini are high-inclination, our study provides the complete map of ion cyclotron waves in Saturn's equatorial magnetosphere during the Cassini era. We provide catalogs of the radial and longitudinal dependencies of the occurrence rate and amplitude of the ion cyclotron fundamental and first harmonic wave modes. The fundamental wave mode is omnipresent between the orbits of Enceladus and Dione and evenly distributed across all Local Times. The occurrence rate of the fundamental mode displays a Fermi-Dirac-like profile with respect to radial distance from Saturn. Detection of the first harmonic mode is a rare event occurring in only 0.49% of measurements taken and always in conjunction with the fundamental mode. We also search for a dependency of the ion cyclotron wave field on the orbital positions of the icy moons Enceladus, Dione, and Rhea. On magnetospheric length scales, the wave field is independent of the moons' orbital positions. For Enceladus, we analyze wave amplitude profiles of seven close flybys (E9, E12, E13, E14, E17, E18, and E19), which occurred during the studied trajectory segments, to look for any local effects of Enceladan plume variability on the wave field. We find that even in the close vicinity of Enceladus, the wave amplitudes display no discernible dependency on Enceladus' angular distance to its orbital apocenter. Thus, the correlation between plume activity and angular distance to apocenter proposed by Hedman et al. (2013) does not leave a clearly distinguishable imprint in the ion cyclotron wave field. Reference: Meeks, Z., Simon, S., Kabanovic, S., 2016. A comprehensive analysis of ion cyclotron waves in the equatorial magnetosphere of Saturn. Planetary and Space Sciences 129, 47-60.

Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory.

PubMed

Kurashige, Yuki; Saitow, Masaaki; Chalupský, Jakub; Yanai, Takeshi

2014-06-28

The O-O (oxygen-oxygen) bond formation is widely recognized as a key step of the catalytic reaction of dioxygen evolution from water. Recently, the water oxidation catalyzed by potassium ferrate (K2FeO4) was investigated on the basis of experimental kinetic isotope effect analysis assisted by density functional calculations, revealing the intramolecular oxo-coupling mechanism within a di-iron(vi) intermediate, or diferrate [Sarma et al., J. Am. Chem. Soc., 2012, 134, 15371]. Here, we report a detailed examination of this diferrate-mediated O-O bond formation using scalable multireference electronic structure theory. High-dimensional correlated many-electron wave functions beyond the one-electron picture were computed using the ab initio density matrix renormalization group (DMRG) method along the O-O bond formation pathway. The necessity of using large active space arises from the description of complex electronic interactions and varying redox states both associated with two-center antiferromagnetic multivalent iron-oxo coupling. Dynamic correlation effects on top of the active space DMRG wave functions were additively accounted for by complete active space second-order perturbation (CASPT2) and multireference configuration interaction (MRCI) based methods, which were recently introduced by our group. These multireference methods were capable of handling the double shell effects in the extended active space treatment. The calculations with an active space of 36 electrons in 32 orbitals, which is far over conventional limitation, provide a quantitatively reliable prediction of potential energy profiles and confirmed the viability of the direct oxo coupling. The bonding nature of Fe-O and dual bonding character of O-O are discussed using natural orbitals.

Stochastic analysis of pitch angle scattering of charged particles by transverse magnetic waves

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lemons, Don S.; Liu Kaijun; Winske, Dan

2009-11-15

This paper describes a theory of the velocity space scattering of charged particles in a static magnetic field composed of a uniform background field and a sum of transverse, circularly polarized, magnetic waves. When that sum has many terms the autocorrelation time required for particle orbits to become effectively randomized is small compared with the time required for the particle velocity distribution to change significantly. In this regime the deterministic equations of motion can be transformed into stochastic differential equations of motion. The resulting stochastic velocity space scattering is described, in part, by a pitch angle diffusion rate that ismore » a function of initial pitch angle and properties of the wave spectrum. Numerical solutions of the deterministic equations of motion agree with the theory at all pitch angles, for wave energy densities up to and above the energy density of the uniform field, and for different wave spectral shapes.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hégely, Bence; Nagy, Péter R.; Kállay, Mihály, E-mail: kallay@mail.bme.hu

Exact schemes for the embedding of density functional theory (DFT) and wave function theory (WFT) methods into lower-level DFT or WFT approaches are introduced utilizing orbital localization. First, a simple modification of the projector-based embedding scheme of Manby and co-workers [J. Chem. Phys. 140, 18A507 (2014)] is proposed. We also use localized orbitals to partition the system, but instead of augmenting the Fock operator with a somewhat arbitrary level-shift projector we solve the Huzinaga-equation, which strictly enforces the Pauli exclusion principle. Second, the embedding of WFT methods in local correlation approaches is studied. Since the latter methods split up themore » system into local domains, very simple embedding theories can be defined if the domains of the active subsystem and the environment are treated at a different level. The considered embedding schemes are benchmarked for reaction energies and compared to quantum mechanics (QM)/molecular mechanics (MM) and vacuum embedding. We conclude that for DFT-in-DFT embedding, the Huzinaga-equation-based scheme is more efficient than the other approaches, but QM/MM or even simple vacuum embedding is still competitive in particular cases. Concerning the embedding of wave function methods, the clear winner is the embedding of WFT into low-level local correlation approaches, and WFT-in-DFT embedding can only be more advantageous if a non-hybrid density functional is employed.« less

Correlation of molecular valence- and K-shell photoionization resonances with bond lengths

NASA Technical Reports Server (NTRS)

Sheehy, J. A.; Gil, T. J.; Winstead, C. L.; Farren, R. E.; Langhoff, P. W.

1989-01-01

The relationship between the interatomic distance and the positions of valence-shell and K-shell sigma(asterisk) photoionization resonances is investigated theoretically for the molecules C2, F2, N2, O2, CO, NO, C2H2, C2H4, C2H6, HCN, H2CO, N20, CO2, and C2N2. The results of molecular-orbital computations are presented in three-dimensional diagrams, which are shown to be similar to the wave functions of a particle in a cylindrical well, confirming the validity of free-electron molecular-orbital (FEMO) approximations for modeling the potential along the symmetry axis. FEMO orbital energies and resonance positions are found to be in good agreement with previous theoretical and experimental results. Also included is a Feshbach-Fano analysis of the relevance of virtual-valence orbitals to the appearance of single-channel resonances in molecular photoionization cross sections.

Initial On-Orbit Radiometric Calibration of the Suomi NPP VIIRS Reflective Solar Bands

NASA Technical Reports Server (NTRS)

Lei, Ning; Wang, Zhipeng; Fulbright, Jon; Lee, Shihyan; McIntire, Jeff; Chiang, Vincent; Xiong, Jack

2012-01-01

The on-orbit radiometric response calibration of the VISible/Near InfraRed (VISNIR) and the Short-Wave InfraRed (SWIR) bands of the Visible/Infrared Imager/Radiometer Suite (VIIRS) aboard the Suomi National Polar-orbiting Partnership (NPP) satellite is carried out through a Solar Diffuser (SD). The transmittance of the SD screen and the SD's Bidirectional Reflectance Distribution Function (BRDF) are measured before launch and tabulated, allowing the VIIRS sensor aperture spectral radiance to be accurately determined. The radiometric response of a detector is described by a quadratic polynomial of the detector?s digital number (dn). The coefficients were determined before launch. Once on orbit, the coefficients are assumed to change by a common factor: the F-factor. The radiance scattered from the SD allows the determination of the F-factor. In this Proceeding, we describe the methodology and the associated algorithms in the determination of the F-factors and discuss the results.

Strong Correlation and Topological States in Orbital-Active Dirac Materials

NASA Astrophysics Data System (ADS)

Xu, Shenglong; Wu, Congjun

Two dimensional Dirac materials, starting with graphene, have drawn tremendous research interests in the past decade. Instead of focusing on the pz orbital as in graphene, we go a step further and study its two orbitals counterpart, namely the px and py orbitals on a honeycomb lattice. The model applies to both optical lattices and several solid state systems including organic material, fluoridated tin film, BiX/SBX (X=H.F.CI.Br). In the band structure, besides the well known Dirac points in the graphene band structure, the orbital degrees of freedom give rise to flat bands as well as quadratic band touching points. These new features provide an even wider playground for searching exotic states of matter. With help of mean field theory and functional renormalization group (FRG) method, we explore the effects of interaction on the system and investigate the consequential interesting states such as ferromagnetism, Wigner crystallization, quantum anomalous Hall states and f-wave superconductivity.

Orbitally limited pair-density-wave phase of multilayer superconductors

NASA Astrophysics Data System (ADS)

Möckli, David; Yanase, Youichi; Sigrist, Manfred

2018-04-01

We investigate the magnetic field dependence of an ideal superconducting vortex lattice in the parity-mixed pair-density-wave phase of multilayer superconductors within a circular cell Ginzburg-Landau approach. In multilayer systems, due to local inversion symmetry breaking, a Rashba spin-orbit coupling is induced at the outer layers. This combined with a perpendicular paramagnetic (Pauli) limiting magnetic field stabilizes a staggered layer dependent pair-density-wave phase in the superconducting singlet channel. The high-field pair-density-wave phase is separated from the low-field BCS phase by a first-order phase transition. The motivating guiding question in this paper is: What is the minimal necessary Maki parameter αM for the appearance of the pair-density-wave phase of a superconducting trilayer system? To address this problem we generalize the circular cell method for the regular flux-line lattice of a type-II superconductor to include paramagnetic depairing effects. Then, we apply the model to the trilayer system, where each of the layers are characterized by Ginzburg-Landau parameter κ0 and a Maki parameter αM. We find that when the spin-orbit Rashba interaction compares to the superconducting condensation energy, the orbitally limited pair-density-wave phase stabilizes for Maki parameters αM>10 .

Io: Intensive Heating and Degassing, Rising and Falling Stripes In Crossing Wavy Patterns Do Not Require Molten Interior

NASA Astrophysics Data System (ADS)

Kochemasov, G.

"Orbits make structures". This fundamental concept unfolded in four theorems of the wave planetary tectonics [1] simply means that Keplerian non-circular orbits imply inertia forces which make planetary bodies oscillate and produce structures. Many examples of regular wave woven structures on surfaces of planets (and asteroids and comets - Borrelli !) and satellites prove it. Theorem 3 ("Celestial bodies are granular "[1]) connects a size of tectonic granulation with an orbital frequency. But what to do with satellites having more orbits than planets ? Here acts the wave modulation pro- cess. A low frequency modulates a high frequency producing lower and higher side frequencies. Actually we explained ubiquitous tectonic dichotomy (Theorem 1, [1]) by modulation of all frequencies in the Solar System (SS) by the very low galactic frequency of the SS. In this case we considered the lower side frequency. But at the opposite side there are the higher side frequencies which fall into a range of radio- and microwave frequencies so typical for bodies of the SS [2]. These higher side frequen- cies depend on a body's radius and its orbital frequency. For example, the Io orbital frequency is modulated by the Jupiter orbital frequency and by the galactic orbital frequency of the SS (1/12 years and ~1/200 000 000 years). The Io circumsolar fre- quency (together with Jupiter) is also modulated by the galactic frequency. So, there are three higher side frequencies for Io to which correspond three wavelengths: 4.62 km (Io orbits Jupiter),68 cm (Io's circumsolar orbit in the galactic orbit), 0.276 mm (Io's circumjovian orbit in the galactic orbit). For smaller and faster Amalthea these wave oscillations are: 93.2 m - 4.88 cm - 0.0056 mm. So "microwave stove" heating might be an appreciable source of heating for Io as well as for Amalthea (also anoma- lously heated body) [3]. Very variable Io's surface and very short wave (upto 10 m) crossing patterns are already observed. Io's 5 micron outbursts are reported [4]. They could be produced by the heated Io's body. Surprisingly, 5 micron (0.0056 mm) oscil- 1 lations we calculate for Amalthea. The 2002 y. meeting "Galileo" with Amalthea will bring additional information. References: [1] Kochemasov G.G.(1999) Theorems of wave planetary tectonics // Geophys. Res. Abstr., v.1, #3, 700; [2] Kochemasov G.G. (2001) Vernadsky-Brown 34th microsymp. Topics in comparative planetology. Abstr., Moscow, (CD-ROM); [3] Kochemasov G.G. (1997) Ibid. 26th, 58-59; [4]Sinton W.M. (1980) Astrophys.J., v. 235, #1, 149-151. 2

Transition probability functions for applications of inelastic electron scattering

PubMed Central

Löffler, Stefan; Schattschneider, Peter

2012-01-01

In this work, the transition matrix elements for inelastic electron scattering are investigated which are the central quantity for interpreting experiments. The angular part is given by spherical harmonics. For the weighted radial wave function overlap, analytic expressions are derived in the Slater-type and the hydrogen-like orbital models. These expressions are shown to be composed of a finite sum of polynomials and elementary trigonometric functions. Hence, they are easy to use, require little computation time, and are significantly more accurate than commonly used approximations. PMID:22560709

Semiclassical theory of Landau levels and magnetic breakdown in topological metals

NASA Astrophysics Data System (ADS)

Alexandradinata, A.; Glazman, Leonid

2018-04-01

The Bohr-Sommerfeld quantization rule lies at the heart of the semiclassical theory of a Bloch electron in a magnetic field. This rule is predictive of Landau levels and de Haas-van Alphen oscillations for conventional metals, as well as for a host of topological metals which have emerged in the recent intercourse between band theory, crystalline symmetries, and topology. The essential ingredients in any quantization rule are connection formulas that match the semiclassical (WKB) wave function across regions of strong quantum fluctuations. Here, we propose (a) a multicomponent WKB wave function that describes transport within degenerate-band subspaces, and (b) the requisite connection formulas for saddle points and type-II Dirac points, where tunneling respectively occurs within the same band, and between distinct bands. (a) and (b) extend previous works by incorporating phase corrections that are subleading in powers of the field; these corrections include the geometric Berry phase, and account for the orbital magnetic moment and the Zeeman coupling. A comprehensive symmetry analysis is performed for such phase corrections occurring in closed orbits, which is applicable to solids in any (magnetic) space group. We have further formulated a graph-theoretic description of semiclassical orbits. This allows us to systematize the construction of quantization rules for a large class of closed orbits (with or without tunneling), as well as to formulate the notion of a topological invariant in semiclassical magnetotransport—as a quantity that is invariant under continuous deformations of the graph. Landau levels in the presence of tunneling are generically quasirandom, i.e., disordered on the scale of nearest-neighbor level spacings but having longer-ranged correlations; we develop a perturbative theory to determine Landau levels in such quasirandom spectra.

A Finite-Orbit-Width Fokker-Planck solver for modeling of RF Current Drive in ITER

NASA Astrophysics Data System (ADS)

Petrov, Yu. V.; Harvey, R. W.

2017-10-01

The bounce-average (BA) finite-difference Fokker-Planck (FP) code CQL3D now includes the essential physics to describe the RF heating of Finite-Orbit-Width (FOW) ions in tokamaks. The FP equation is reformulated in terms of constants-of-motion coordinates, which we select to be particle speed, pitch angle, and major radius on the equatorial plane thus obtaining the distribution function directly at this location. A recent development is the capability to obtain solution simultaneously for FOW ions and Zero-Orbit-Width (ZOW) electrons. As a practical application, the code is used for simulation of alpha-particle heating by high-harmonic waves in ITER scenarios. Coupling of high harmonic or helicon fast waves power to electrons is a promising current drive (CD) scenario for high beta plasmas. However, the efficiency of current drive can be diminished by parasitic channeling of RF power into fast ions such as alphas or NBI-produced deuterons, through finite Larmor-radius effects. Based on simulations, we formulate conditions where the fast ions absorb less than 10% of RF power. Supported by USDOE Grants ER54649, ER54744, and SC0006614.

Collision broadened resonance localization in tokamaks excited with ICRF waves

NASA Astrophysics Data System (ADS)

Kerbel, G. D.; McCoy, M. G.

1985-08-01

Advanced wave models used to evaluate ICRH in tokamaks typically use warm plasma theory and allow inhomogeneity in one dimension. The authors have developed a bounce-averaged Fokker-Planck quasilinear computational model which evolves the population of particles on more realistic orbits. Each wave-particle resonance has its own specific interaction amplitude within any given volume element. These data need only be generated once, and appropriately stored for efficient retrieval. The wave-particle resonant interaction then serves as a mechanism by which the diffusion of particle populations can proceed among neighboring orbits. Collisions affect the absorption of RF energy by two quite distinct processes: In addition to the usual relaxation towards the Maxwellian distribution creating velocity gradients which drive quasilinear diffusion, collisions also affect the wave-particle resonance through the mechanism of gyro-phase diffusion. The local specific spectral energy absorption rate is directly calculable once the orbit geometry and populations are determined. The code is constructed in such fashion as to accommodate wave propagation models which provide the wave spectral energy density on a poloidal cross-section. Information provided by the calculation includes the local absorption properties of the medium which can then be exploited to evolve the wave field.

Accurate Calculation of Oscillator Strengths for CI II Lines Using Non-orthogonal Wavefunctions

NASA Technical Reports Server (NTRS)

Tayal, S. S.

2004-01-01

Non-orthogonal orbitals technique in the multiconfiguration Hartree-Fock approach is used to calculate oscillator strengths and transition probabilities for allowed and intercombination lines in Cl II. The relativistic corrections are included through the Breit-Pauli Hamiltonian. The Cl II wave functions show strong term dependence. The non-orthogonal orbitals are used to describe the term dependence of radial functions. Large sets of spectroscopic and correlation functions are chosen to describe adequately strong interactions in the 3s(sup 2)3p(sup 3)nl (sup 3)Po, (sup 1)Po and (sup 3)Do Rydberg series and to properly account for the important correlation and relaxation effects. The length and velocity forms of oscillator strength show good agreement for most transitions. The calculated radiative lifetime for the 3s3p(sup 5) (sup 3)Po state is in good agreement with experiment.

Faraday rotation of Automatic Dependent Surveillance Broadcast (ADS-B) signals as a method of ionospheric characterization

NASA Astrophysics Data System (ADS)

Cushley, A. C.; Kabin, K.; Noel, J. M. A.

2017-12-01

Radio waves propagating through plasma in the Earth's ambient magnetic field experience Faraday rotation; the plane of the electric field of a linearly polarized wave changes as a function of the distance travelled through a plasma. Linearly polarized radio waves at 1090 MHz frequency are emitted by Automatic Dependent Surveillance Broadcast (ADS-B) devices which are installed on most commercial aircraft. These radio waves can be detected by satellites in low earth orbits, and the change of the polarization angle caused by propagation through the terrestrial ionosphere can be measured. In this work we discuss how these measurements can be used to characterize the ionospheric conditions. In the present study, we compute the amount of Faraday rotation from a prescribed total electron content value and two of the profile parameters of the NeQuick model.

A passive low frequency instrument for radio wave sounding the subsurface oceans of the Jovian icy moons: An instrument concept

NASA Astrophysics Data System (ADS)

Hartogh, P.; Ilyushin, Ya. A.

2016-10-01

Exploration of subsurface oceans on Jovian icy moons is a key issue of the icy moons' geology. Electromagnetic wave propagation is the only way to probe their icy mantles from the orbit. In the present paper, a principal concept of a passive interferometric instrument for deep sounding of the icy moons' crust is proposed. Its working principle is measuring and correlating Jupiter's radio wave emissions with reflections from the deep sub-surface of the icy moons. A number of the functional aspects of the proposed experiment are studied, in particular, impact of the wave scattering on the surface terrain on the instrument performance and digital sampling of the noisy signal. Results of the test of the laboratory prototype of the instrument are also presented in the paper.

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory.

PubMed

Saitow, Masaaki; Becker, Ute; Riplinger, Christoph; Valeev, Edward F; Neese, Frank

2017-04-28

The Coupled-Cluster expansion, truncated after single and double excitations (CCSD), provides accurate and reliable molecular electronic wave functions and energies for many molecular systems around their equilibrium geometries. However, the high computational cost, which is well-known to scale as O(N 6 ) with system size N, has limited its practical application to small systems consisting of not more than approximately 20-30 atoms. To overcome these limitations, low-order scaling approximations to CCSD have been intensively investigated over the past few years. In our previous work, we have shown that by combining the pair natural orbital (PNO) approach and the concept of orbital domains it is possible to achieve fully linear scaling CC implementations (DLPNO-CCSD and DLPNO-CCSD(T)) that recover around 99.9% of the total correlation energy [C. Riplinger et al., J. Chem. Phys. 144, 024109 (2016)]. The production level implementations of the DLPNO-CCSD and DLPNO-CCSD(T) methods were shown to be applicable to realistic systems composed of a few hundred atoms in a routine, black-box fashion on relatively modest hardware. In 2011, a reduced-scaling CCSD approach for high-spin open-shell unrestricted Hartree-Fock reference wave functions was proposed (UHF-LPNO-CCSD) [A. Hansen et al., J. Chem. Phys. 135, 214102 (2011)]. After a few years of experience with this method, a few shortcomings of UHF-LPNO-CCSD were noticed that required a redesign of the method, which is the subject of this paper. To this end, we employ the high-spin open-shell variant of the N-electron valence perturbation theory formalism to define the initial guess wave function, and consequently also the open-shell PNOs. The new PNO ansatz properly converges to the closed-shell limit since all truncations and approximations have been made in strict analogy to the closed-shell case. Furthermore, given the fact that the formalism uses a single set of orbitals, only a single PNO integral transformation is necessary, which offers large computational savings. We show that, with the default PNO truncation parameters, approximately 99.9% of the total CCSD correlation energy is recovered for open-shell species, which is comparable to the performance of the method for closed-shells. UHF-DLPNO-CCSD shows a linear scaling behavior for closed-shell systems, while linear to quadratic scaling is obtained for open-shell systems. The largest systems we have considered contain more than 500 atoms and feature more than 10 000 basis functions with a triple-ζ quality basis set.

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

NASA Astrophysics Data System (ADS)

Saitow, Masaaki; Becker, Ute; Riplinger, Christoph; Valeev, Edward F.; Neese, Frank

2017-04-01

The Coupled-Cluster expansion, truncated after single and double excitations (CCSD), provides accurate and reliable molecular electronic wave functions and energies for many molecular systems around their equilibrium geometries. However, the high computational cost, which is well-known to scale as O(N6) with system size N, has limited its practical application to small systems consisting of not more than approximately 20-30 atoms. To overcome these limitations, low-order scaling approximations to CCSD have been intensively investigated over the past few years. In our previous work, we have shown that by combining the pair natural orbital (PNO) approach and the concept of orbital domains it is possible to achieve fully linear scaling CC implementations (DLPNO-CCSD and DLPNO-CCSD(T)) that recover around 99.9% of the total correlation energy [C. Riplinger et al., J. Chem. Phys. 144, 024109 (2016)]. The production level implementations of the DLPNO-CCSD and DLPNO-CCSD(T) methods were shown to be applicable to realistic systems composed of a few hundred atoms in a routine, black-box fashion on relatively modest hardware. In 2011, a reduced-scaling CCSD approach for high-spin open-shell unrestricted Hartree-Fock reference wave functions was proposed (UHF-LPNO-CCSD) [A. Hansen et al., J. Chem. Phys. 135, 214102 (2011)]. After a few years of experience with this method, a few shortcomings of UHF-LPNO-CCSD were noticed that required a redesign of the method, which is the subject of this paper. To this end, we employ the high-spin open-shell variant of the N-electron valence perturbation theory formalism to define the initial guess wave function, and consequently also the open-shell PNOs. The new PNO ansatz properly converges to the closed-shell limit since all truncations and approximations have been made in strict analogy to the closed-shell case. Furthermore, given the fact that the formalism uses a single set of orbitals, only a single PNO integral transformation is necessary, which offers large computational savings. We show that, with the default PNO truncation parameters, approximately 99.9% of the total CCSD correlation energy is recovered for open-shell species, which is comparable to the performance of the method for closed-shells. UHF-DLPNO-CCSD shows a linear scaling behavior for closed-shell systems, while linear to quadratic scaling is obtained for open-shell systems. The largest systems we have considered contain more than 500 atoms and feature more than 10 000 basis functions with a triple-ζ quality basis set.

Gigantic transverse x-ray magnetic circular dichroism in ultrathin Co in Au/Co/Au(001)

NASA Astrophysics Data System (ADS)

Koide, T.; Mamiya, K.; Asakura, D.; Osatune, Y.; Fujimori, A.; Suzuki, Y.; Katayama, T.; Yuasa, S.

2014-04-01

Transverse-geometry x-ray magnetic circular dichroism (TXMCD) measurements on Au/Co-staircase/Au(001) reveal the orbital origin of intrinsic in-plane magnetic anisotropy A gigantic TXMCD was successfully observed at the Co L3,2 edges for Co thickness (tC0) in the 2-monolayer regime. A TXMCD-sum-rule analysis shows a remarkable enhancement of an orbital-moment anisotropy (Δmorb) and of an in-plane magnetic dipole moment (m||T). Both Δmorb and m||T exhibit close similarity in tCo dependence, reflecting the in-plane magnetic anisotropy These observations evidence that extremely strong, intrinsic, in-plane magnetic anisotropy originates from the anisotropic orbital part of the wave function, dominating the dipole-dipole-interaction-derived, extrinsic, in-plane magnetic anisotropy.

Robust d -wave pairing symmetry in multiorbital cobalt high-temperature superconductors

NASA Astrophysics Data System (ADS)

Li, Yinxiang; Han, Xinloong; Qin, Shengshan; Le, Congcong; Wang, Qiang-Hua; Hu, Jiangping

2017-07-01

The pairing symmetry of the cobalt high-temperature (high-Tc) superconductors formed by vertex-shared cation-anion tetrahedral complexes is studied by the methods of mean-field, random phase approximation (RPA), and functional renormalization-group (FRG) analyses. The results of all of these methods show that the dx2-y2 pairing symmetry is robustly favored near half filling. The RPA and FRG methods, which are valid in weak-interaction regions, predict that the superconducting state is also strongly orbital selective, namely, the dx2-y2 orbital that has the largest density near half filling among the three t2 g orbitals dominates superconducting pairing. These results suggest that these materials, if synthesized, can provide an indisputable test of the high-Tc pairing mechanism and the validity of different theoretical methods.

Many-body calculations with deuteron based single-particle bases and their associated natural orbits

NASA Astrophysics Data System (ADS)

Puddu, G.

2018-06-01

We use the recently introduced single-particle states obtained from localized deuteron wave-functions as a basis for nuclear many-body calculations. We show that energies can be substantially lowered if the natural orbits (NOs) obtained from this basis are used. We use this modified basis for {}10{{B}}, {}16{{O}} and {}24{{Mg}} employing the bare NNLOopt nucleon–nucleon interaction. The lowering of the energies increases with the mass. Although in principle NOs require a full scale preliminary many-body calculation, we found that an approximate preliminary many-body calculation, with a marginal increase in the computational cost, is sufficient. The use of natural orbits based on an harmonic oscillator basis leads to a much smaller lowering of the energies for a comparable computational cost.

Proper and improper zero energy modes in Hartree-Fock theory and their relevance for symmetry breaking and restoration.

PubMed

Cui, Yao; Bulik, Ireneusz W; Jiménez-Hoyos, Carlos A; Henderson, Thomas M; Scuseria, Gustavo E

2013-10-21

We study the spectra of the molecular orbital Hessian (stability matrix) and random-phase approximation (RPA) Hamiltonian of broken-symmetry Hartree-Fock solutions, focusing on zero eigenvalue modes. After all negative eigenvalues are removed from the Hessian by following their eigenvectors downhill, one is left with only positive and zero eigenvalues. Zero modes correspond to orbital rotations with no restoring force. These rotations determine states in the Goldstone manifold, which originates from a spontaneously broken continuous symmetry in the wave function. Zero modes can be classified as improper or proper according to their different mathematical and physical properties. Improper modes arise from symmetry breaking and their restoration always lowers the energy. Proper modes, on the other hand, correspond to degeneracies of the wave function, and their symmetry restoration does not necessarily lower the energy. We discuss how the RPA Hamiltonian distinguishes between proper and improper modes by doubling the number of zero eigenvalues associated with the latter. Proper modes in the Hessian always appear in pairs which do not double in RPA. We present several pedagogical cases exemplifying the above statements. The relevance of these results for projected Hartree-Fock methods is also addressed.

Mode-Division-Multiplexing of Multiple Bessel-Gaussian Beams Carrying Orbital-Angular-Momentum for Obstruction-Tolerant Free-Space Optical and Millimetre-Wave Communication Links.

PubMed

Ahmed, Nisar; Zhao, Zhe; Li, Long; Huang, Hao; Lavery, Martin P J; Liao, Peicheng; Yan, Yan; Wang, Zhe; Xie, Guodong; Ren, Yongxiong; Almaiman, Ahmed; Willner, Asher J; Ashrafi, Solyman; Molisch, Andreas F; Tur, Moshe; Willner, Alan E

2016-03-01

We experimentally investigate the potential of using 'self-healing' Bessel-Gaussian beams carrying orbital-angular-momentum to overcome limitations in obstructed free-space optical and 28-GHz millimetre-wave communication links. We multiplex and transmit two beams (l = +1 and +3) over 1.4 metres in both the optical and millimetre-wave domains. Each optical beam carried 50-Gbaud quadrature-phase-shift-keyed data, and each millimetre-wave beam carried 1-Gbaud 16-quadrature-amplitude-modulated data. In both types of links, opaque disks of different sizes are used to obstruct the beams at different transverse positions. We observe self-healing after the obstructions, and assess crosstalk and power penalty when data is transmitted. Moreover, we show that Bessel-Gaussian orbital-angular-momentum beams are more tolerant to obstructions than non-Bessel orbital-angular-momentum beams. For example, when obstructions that are 1 and 0.44 the size of the l = +1 beam, are placed at beam centre, optical and millimetre-wave Bessel-Gaussian beams show ~6 dB and ~8 dB reduction in crosstalk, respectively.

Mode-Division-Multiplexing of Multiple Bessel-Gaussian Beams Carrying Orbital-Angular-Momentum for Obstruction-Tolerant Free-Space Optical and Millimetre-Wave Communication Links

PubMed Central

Ahmed, Nisar; Zhao, Zhe; Li, Long; Huang, Hao; Lavery, Martin P. J.; Liao, Peicheng; Yan, Yan; Wang, Zhe; Xie, Guodong; Ren, Yongxiong; Almaiman, Ahmed; Willner, Asher J.; Ashrafi, Solyman; Molisch, Andreas F.; Tur, Moshe; Willner, Alan E.

2016-01-01

We experimentally investigate the potential of using ‘self-healing’ Bessel-Gaussian beams carrying orbital-angular-momentum to overcome limitations in obstructed free-space optical and 28-GHz millimetre-wave communication links. We multiplex and transmit two beams (l = +1 and +3) over 1.4 metres in both the optical and millimetre-wave domains. Each optical beam carried 50-Gbaud quadrature-phase-shift-keyed data, and each millimetre-wave beam carried 1-Gbaud 16-quadrature-amplitude-modulated data. In both types of links, opaque disks of different sizes are used to obstruct the beams at different transverse positions. We observe self-healing after the obstructions, and assess crosstalk and power penalty when data is transmitted. Moreover, we show that Bessel-Gaussian orbital-angular-momentum beams are more tolerant to obstructions than non-Bessel orbital-angular-momentum beams. For example, when obstructions that are 1 and 0.44 the size of the l = +1 beam, are placed at beam centre, optical and millimetre-wave Bessel-Gaussian beams show ~6 dB and ~8 dB reduction in crosstalk, respectively. PMID:26926068

Photometry of symbiotic stars. X. EG And, Z And, BF Cyg, CH Cyg, V1329 Cyg, AG Dra, RW Hya, AX Per and IV Vir

NASA Astrophysics Data System (ADS)

Skopal, A.; Vanko, M.; Pribulla, T.; Wolf, M.; Semkov, E.; Jones, A.

2002-04-01

We present new photometric observations of EG And, Z And, BF Cyg, CH Cyg, V1329 Cyg, AG Dra, RW Hya, AX Per and IV Vir made in the standard Johnson UBVR system. The current issue summarizes observations of these objects to 2001 December. The main results can be summarized as follows: EG And: A periodic double-wave variation in all bands as a function of the orbital phase was confirmed. A maximum of the light changes was observed in U (Delta U ~ 0.5 mag). Z And: Our observations cover an active phase, which peaked around 8.4 in U at the beginning of 2000 December. Consequently, a gradual decrease in the star's brightness has been observed. BF Cyg: A periodic wave-like variation in the optical continuum reflects a quiescent phase of this star. A complex light curve (LC) profile was observed. CH Cyg: The recent episode of activity ended in Spring 2000. We determined the position of an eclipse in the outer binary at JD 2451426 +/- 3. Recent observations indicate a slow increase in the star's brightness. V1329 Cyg: Observations were made around a maximum at 2001.2. AG Dra: Our measurements from the Autumn of 2001 revealed a new eruption, which peaked at ~JD 2452217. RW Hya: The light minimum in our mean visual LC precedes the time of the spectroscopic conjunction of the giant in the binary. AX Per: A periodic wave-like variation was observed. Our recent observations revealed a secondary minimum at the orbital phase 0.5, seen best in the V and B bands. IV Vir: The LC displays a double-wave throughout the orbital cycle.

Nonreciprocal Transverse Photonic Spin and Magnetization-Induced Electromagnetic Spin-Orbit Coupling

PubMed Central

Levy, Miguel; Karki, Dolendra

2017-01-01

We present a formulation of electromagnetic spin-orbit coupling in magneto-optic media, and propose an alternative source of spin-orbit coupling to non-paraxial optics vortices. Our treatment puts forth a formulation of nonreciprocal transverse-spin angular-momentum-density shifts for evanescent waves in magneto-optic waveguide media. It shows that magnetization-induced electromagnetic spin-orbit coupling is possible, and that it leads to unequal spin to orbital angular momentum conversion in magneto-optic media evanescent waves in opposite propagation-directions. Generation of free-space helicoidal beams based on this conversion is shown to be spin-helicity- and magnetization-dependent. We show that transverse-spin to orbital angular momentum coupling into magneto-optic waveguide media engenders spin-helicity-dependent unidirectional propagation. This unidirectional effect produces different orbital angular momenta in opposite directions upon excitation-spin-helicity reversals. PMID:28059120

Elliptical optical solitary waves in a finite nematic liquid crystal cell

NASA Astrophysics Data System (ADS)

Minzoni, Antonmaria A.; Sciberras, Luke W.; Smyth, Noel F.; Worthy, Annette L.

2015-05-01

The addition of orbital angular momentum has been previously shown to stabilise beams of elliptic cross-section. In this article the evolution of such elliptical beams is explored through the use of an approximate methodology based on modulation theory. An approximate method is used as the equations that govern the optical system have no known exact solitary wave solution. This study brings to light two distinct phases in the evolution of a beam carrying orbital angular momentum. The two phases are determined by the shedding of radiation in the form of mass loss and angular momentum loss. The first phase is dominated by the shedding of angular momentum loss through spiral waves. The second phase is dominated by diffractive radiation loss which drives the elliptical solitary wave to a steady state. In addition to modulation theory, the "chirp" variational method is also used to study this evolution. Due to the significant role radiation loss plays in the evolution of an elliptical solitary wave, an attempt is made to couple radiation loss to the chirp variational method. This attempt furthers understanding as to why radiation loss cannot be coupled to the chirp method. The basic reason for this is that there is no consistent manner to match the chirp trial function to the generated radiating waves which is uniformly valid in time. Finally, full numerical solutions of the governing equations are compared with solutions obtained using the various variational approximations, with the best agreement achieved with modulation theory due to its ability to include both mass and angular momentum losses to shed diffractive radiation.

Spin dynamics and orbital state in LaTiO3

PubMed

Keimer; Casa; Ivanov; Lynn; Zimmermann; Hill; Gibbs; Taguchi; Tokura

2000-10-30

A neutron scattering study of the Mott-Hubbard insulator LaTiO3 ( T(N) = 132 K) reveals a spin wave spectrum that is well described by a nearest-neighbor superexchange constant J = 15.5 meV and a small Dzyaloshinskii-Moriya interaction ( D = 1.1 meV). The nearly isotropic spin wave spectrum is surprising in view of the absence of a static Jahn-Teller distortion that could quench the orbital angular momentum, and it may indicate strong orbital fluctuations. A resonant x-ray scattering study has uncovered no evidence of orbital order in LaTiO3.

A partitioned correlation function interaction approach for describing electron correlation in atoms

NASA Astrophysics Data System (ADS)

Verdebout, S.; Rynkun, P.; Jönsson, P.; Gaigalas, G.; Froese Fischer, C.; Godefroid, M.

2013-04-01

The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core-valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the MR function, the variational degrees of freedom in the relative mixing coefficients of the CSFs building the PCFs are inhibited. The constraints on the mixing coefficients lead to small off-sets in computed properties such as hyperfine structure, isotope shift and transition rates, with respect to the correct values. By (partially) deconstraining the mixing coefficients one converges to the correct limits and keeps the tremendous advantage of improved convergence rates that comes from the use of several orbital sets. Reducing ultimately each PCF to a single CSF with its own orbital basis leads to a non-orthogonal CI approach. Various perspectives of the new method are given.

Regular and singular pulse and front solutions and possible isochronous behavior in the short-pulse equation: Phase-plane, multi-infinite series and variational approaches

NASA Astrophysics Data System (ADS)

Gambino, G.; Tanriver, U.; Guha, P.; Choudhury, A. Ghose; Choudhury, S. Roy

2015-02-01

In this paper we employ three recent analytical approaches to investigate the possible classes of traveling wave solutions of some members of a family of so-called short-pulse equations (SPE). A recent, novel application of phase-plane analysis is first employed to show the existence of breaking kink wave solutions in certain parameter regimes. Secondly, smooth traveling waves are derived using a recent technique to derive convergent multi-infinite series solutions for the homoclinic (heteroclinic) orbits of the traveling-wave equations for the SPE equation, as well as for its generalized version with arbitrary coefficients. These correspond to pulse (kink or shock) solutions respectively of the original PDEs. We perform many numerical tests in different parameter regime to pinpoint real saddle equilibrium points of the corresponding traveling-wave equations, as well as ensure simultaneous convergence and continuity of the multi-infinite series solutions for the homoclinic/heteroclinic orbits anchored by these saddle points. Unlike the majority of unaccelerated convergent series, high accuracy is attained with relatively few terms. And finally, variational methods are employed to generate families of both regular and embedded solitary wave solutions for the SPE PDE. The technique for obtaining the embedded solitons incorporates several recent generalizations of the usual variational technique and it is thus topical in itself. One unusual feature of the solitary waves derived here is that we are able to obtain them in analytical form (within the assumed ansatz for the trial functions). Thus, a direct error analysis is performed, showing the accuracy of the resulting solitary waves. Given the importance of solitary wave solutions in wave dynamics and information propagation in nonlinear PDEs, as well as the fact that not much is known about solutions of the family of generalized SPE equations considered here, the results obtained are both new and timely.

Predator prey oscillations in a simple cascade model of drift wave turbulence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berionni, V.; Guercan, Oe. D.

2011-11-15

A reduced three shell limit of a simple cascade model of drift wave turbulence, which emphasizes nonlocal interactions with a large scale mode, is considered. It is shown to describe both the well known predator prey dynamics between the drift waves and zonal flows and to reduce to the standard three wave interaction equations. Here, this model is considered as a dynamical system whose characteristics are investigated. The analytical solutions for the purely nonlinear limit are given in terms of the Jacobi elliptic functions. An approximate analytical solution involving Jacobi elliptic functions and exponential growth is computed using scale separationmore » for the case of unstable solutions that are observed when the energy injection rate is high. The fixed points of the system are determined, and the behavior around these fixed points is studied. The system is shown to display periodic solutions corresponding to limit cycle oscillations, apparently chaotic phase space orbits, as well as unstable solutions that grow slowly while oscillating rapidly. The period doubling route to transition to chaos is examined.« less

Relativistic corrections to the form factors of Bc into P-wave orbitally excited charmonium

NASA Astrophysics Data System (ADS)

Zhu, Ruilin

2018-06-01

We investigated the form factors of the Bc meson into P-wave orbitally excited charmonium using the nonrelativistic QCD effective theory. Through the analytic computation, the next-to-leading order relativistic corrections to the form factors were obtained, and the asymptotic expressions were studied in the infinite bottom quark mass limit. Employing the general form factors, we discussed the exclusive decays of the Bc meson into P-wave orbitally excited charmonium and a light meson. We found that the relativistic corrections lead to a large correction for the form factors, which makes the branching ratios of the decay channels B (Bc ± →χcJ (hc) +π± (K±)) larger. These results are useful for the phenomenological analysis of the Bc meson decays into P-wave charmonium, which shall be tested in the LHCb experiments.

The thiocyanate anion is a primary driver of carbon dioxide capture by ionic liquids

NASA Astrophysics Data System (ADS)

Chaban, Vitaly

2015-01-01

Carbon dioxide, CO2, capture by room-temperature ionic liquids (RTILs) is a vivid research area featuring both accomplishments and frustrations. This work employs the PM7-MD method to simulate adsorption of CO2 by 1,3-dimethylimidazolium thiocyanate at 300 K. The obtained result evidences that the thiocyanate anion plays a key role in gas capture, whereas the impact of the 1,3-dimethylimidazolium cation is mediocre. Decomposition of the computed wave function on the individual molecular orbitals confirms that CO2-SCN binding extends beyond just expected electrostatic interactions in the ion-molecular system and involves partial sharing of valence orbitals.

Generalization of the Hartree-Fock approach to collision processes

NASA Astrophysics Data System (ADS)

Hahn, Yukap

1997-06-01

The conventional Hartree and Hartree-Fock approaches for bound states are generalized to treat atomic collision processes. All the single-particle orbitals, for both bound and scattering states, are determined simultaneously by requiring full self-consistency. This generalization is achieved by introducing two Ansäauttze: (a) the weak asymptotic boundary condition, which maintains the correct scattering energy and target orbitals with correct number of nodes, and (b) square integrable amputated scattering functions to generate self-consistent field (SCF) potentials for the target orbitals. The exact initial target and final-state asymptotic wave functions are not required and thus need not be specified a priori, as they are determined simultaneously by the SCF iterations. To check the asymptotic behavior of the solution, the theory is applied to elastic electron-hydrogen scattering at low energies. The solution is found to be stable and the weak asymptotic condition is sufficient to produce the correct scattering amplitudes. The SCF potential for the target orbital shows the strong penetration by the projectile electron during the collision, but the exchange term tends to restore the original form. Potential applicabilities of this extension are discussed, including the treatment of ionization and shake-off processes.

"Dry" Mercury and "wet" Mars: comparison of two terrestrial planets with strongly differing orbital frequencies

NASA Astrophysics Data System (ADS)

Kochemasov, G.

The modern wave planetology states that "orbits make structures". It means that all celestial bodies moving in non-round keplerian elliptical (and parabolic) orbits and rotating (all bodies rotate) are subjected to warping action of inertia-gravity waves . The waves appear in bodies due to periodically changing accelerations during cyclic orbital movements; they have a stationary character, 4 intersecting ortho- and diagonal directions and various lengths. Wave intersections and superpositions produce uplifting (+), subsiding (-) and neutral (0) regularly disposed tectonic blocks. Their sizes depend on wavelengths. The longest in a globe fundamental wave1 long 2πR is responsible for ubiquitous appearance in all celestial bodies of tectonic dichotomy or segmentation (2πR-structure). The first overtone wave2 produces tectonic sectoring (πR-structure). On this already complex wave structurization are superposed individual waves whose lengths are proportional to orbital periods or inversely proportional to orbital frequencies: higher frequency - smaller waves, lower frequency - larger waves. These waves are responsible for production of tectonic granules. In a row of terrestrial planets according to their orb. fr. sizes of the granules are as follows (this row can be started with the solar photosphere that orbits around the center of the solar system with about one month period): Photosphere πR/60, Mercury πR/16, Venus πR/6, Earth πR/4, Mars πR/2, asteroids πR/1. By this way a bridging is made between planets and stars in that concerns their wave structurization. The calculated granule sizes are rather known in nature. The solar supergranulation about 30-40 thousand km across, prevailing sizes of mercurian craters ˜500 km in diameter (a radar image from Earth), venusian "blobs" ˜3000 km across, superstructures of the Earth's cratons ˜ 5000 km across (seen now on NASA image PIA04159), martian elongated shape due to 2 waves inscribed in equator, asteroids' convexo-concave shape. "Orbits make structures" - this concerns solid planetary spheres as well as gaseous ones. Tectonic granulation of lithospheres of Venus, Earth and Mars is repeated in their atmospheres. Moreover, their atmospheric masses correlate with their orbital properties: the higher orbital fr. the larger atmospheric masses, that means more complete sweeping volatiles. Venus is covered with a thick dense atmosphere, Mars possesses very weak transparent one, Earth is in the middle, Mercury is bare. Sweeping volatiles out of the planets was compared using their granulations and oscillation frequencies [1]. Venus is ˜ 60 times more outgassed than Earth, and 6000 times more outgassed than Mars. Mercury is ˜500 times more 1 outgassed than Venus [1]. The most outgassed of the terrestrial planets Mercury is the only planet bearing distinct traces of earlier planetary contraction: escarps or lobate ledges. Numerous so-called secondary craters - small and deep holes controlled by lineaments or weakness zones could speak in favor of intense degassing. The most degassed Venus and Mercury rotate very slowly. This is due to angular momenta redistribution between a solid body and its gaseous envelopes. Solid bodies slow down, atmospheres rotate faster. However, if Venus mainly keeps its atmosphere, Mercury has lost it by solar wind sweeping (remain traces of noble gases, Na, K). Mars , on the contrary, is very mildly outgassed and keeps a lot of CO2 and H2 O. Thus, two small planets - Mars and Mercury are "antipodean" bodies. Mercury is dull, heavy, Fe-rich, low relief range, contracted (squeezed), slowly rotating, without atmosphere ("candle-end"). Mars is bright, less dense, with high relief range, extended (at least partially), rapidly rotating, with an atmosphere. And this is due to different solar distances explaining not only different primary accretion compositions but also different orbiting frequencies so crucial for evolution of celestial bodies. References: [1] Kochemasov G.G. (2003) Tectonically and chemically dichotomic Mars is the least outgassed of terrestrial planets // Vernadsky-Brown microsymposium 38, Oct. 27-29, 2003, Vernadsky Inst., Moscow, Russia, Abstr.,(CD-ROM). 2

Effect of short-range correlations on the single proton 3s1/2 wave function in 206Pb

NASA Astrophysics Data System (ADS)

Shlomo, S.; Talmi, I.; Anders, M. R.; Bonasera, G.

2018-02-01

We consider the experimental data for difference, Δρc (r), between the charge density distributions of the isotones 206Pb - 205Tl, deduced by analysis of elastic electron scattering measurements and corresponds to the shell model 3s1/2 proton orbit. We investigate the effects of two-body short-range correlations. This is done by: (a) Determining the corresponding single particle potential (mean-field), employing a novel method, directly from the single particle proton density and its first and second derivatives. We also carried out least-square fits to parametrized single particle potentials; (b) Determining the short-range correlations effect by employing the Jastrow correlated many-body wave function to derive a correlation factor for the single particle density distribution. The 3s 1/2 wave functions of the determined potentials reproduce fairly well the experimental data within the quoted errors. The calculated charge density difference, Δρc (r), obtained with the inclusion of the short-range correlation effect does not reproduce the experimental data.

Theoretical investigation of the generation and injection of electromagnetic waves in space plasma by means of a long-orbiting tether

NASA Technical Reports Server (NTRS)

Dobrowolny, M.

1981-01-01

Analysis of the various mechanisms of electromagnetic wave generation by the shuttle-borne orbiting tether of the T.S.S. Facility shows that significant electrodynamic power levels are available even when overestimating the loss mechanisms expected to intervene. This electrodynamic power is in part dissipated by Joule losses in the tether, in part goes to accelerate electrons through the sheath surrounding the balloon (when in a downward deployment), and in part goes into e.m. wave generation. A preliminary estimate shows that a 100 km tether in orbit would produce ULF/ELF signals that are detectable on the ground with state-of-the-art magnetometric instrumentation.

WINDII atmospheric wave airglow imaging

NASA Technical Reports Server (NTRS)

Armstrong, W. T.; Hoppe, U.-P.; Solheim, B. H.; Shepherd, G. G.

1996-01-01

Preliminary WINDII nighttime airglow wave-imaging data in the UARS rolldown attitude has been analyzed with the goal to survey gravity waves near the upper boundary of the middle atmosphere. Wave analysis is performed on O[sub 2](0,0) emissions from a selected 1[sup 0] x 1[sup 0] oblique view of the airglow layer at approximately 95 km altitude, which has no direct earth background and only an atmospheric background which is optically thick for the 0[sub 2](0,0) emission. From a small data set, orbital imaging of atmospheric wave structures is demonstrated, with indication of large variations in wave activity across land and sea. Comparison ground-based imagery is discussed with respect to similarity of wave variations across land/sea boundaries and future orbital mosaic image construction.

Azimuthal propagation and frequency characteristic of compressional Pc 5 waves observed at geostationary orbit

NASA Astrophysics Data System (ADS)

Takahashi, K.; Higbie, P. R.; Baker, D. N.

1985-02-01

Properties of compressional Pc 5 waves as deduced from multiple-satellite observations at geosynchronous orbit are presented. The occurrence characteristics of the waves are determined, and the relation between variations in particle fluxes and magnetic field is examined. The spatiotemporal structure of the waves is considered, including the propagation perpendicular to the ambient magnetic field and the relation of the frequency characteristics to harmonic waves. It is demonstrated that the waves have large azimuthal wave numbers from 40 to 120, westward propagation at a typical velocity of 10 km/s, frequency roughly 25 percent of the second harmonic of the poloidal wave, and phase lag of 180 deg between the parallel and radial components of the wave magnetic field and + or -90 deg between the parallel and azimuthal components. These features are discussed in the light of existing theories of instabilities in the ring current plasma.

SUGGEL: A Program Suggesting the Orbital Angular Momentum of a Neutron Resonance from the Magnitude of its Neutron Width

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oh, S.Y.

2001-02-02

The SUGGEL computer code has been developed to suggest a value for the orbital angular momentum of a neutron resonance that is consistent with the magnitude of its neutron width. The suggestion is based on the probability that a resonance having a certain value of g{Gamma}{sub n} is an l-wave resonance. The probability is calculated by using Bayes' theorem on the conditional probability. The probability density functions (pdf's) of g{Gamma}{sub n} for up to d-wave (l=2) have been derived from the {chi}{sup 2} distribution of Porter and Thomas. The pdf's take two possible channel spins into account. This code ismore » a tool which evaluators will use to construct resonance parameters and help to assign resonance spin. The use of this tool is expected to reduce time and effort in the evaluation procedure, since the number of repeated runs of the fitting code (e.g., SAMMY) may be reduced.« less

On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

DOE Office of Scientific and Technical Information (OSTI.GOV)

McKechnie, Scott; Booth, George H.; Cohen, Aron J.

The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density-functional theory (DFT) and wave function methods: Hartree-Fock theory (HF), second-order Møller-Plesset perturbation theory (MP2) and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionizationmore » energies obtained from total energy diff calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.« less

Tides and tsunamis

NASA Technical Reports Server (NTRS)

Zetler, B. D.

1972-01-01

Although tides and tsunamis are both shallow water waves, it does not follow that they are equally amenable to an observational program using an orbiting altimeter on a satellite. A numerical feasibility investigation using a hypothetical satellite orbit, real tide observations, and sequentially increased levels of white noise has been conducted to study the degradation of the tidal harmonic constants caused by adding noise to the tide data. Tsunami waves, possibly a foot high and one hundred miles long, must be measured in individual orbits, thus requiring high relative resolution.

Particle orbits in a force-balanced, wave-driven, rotating torus

DOE PAGES

Ochs, I. E.; Fisch, N. J.

2017-09-01

A wave-driven rotating torus is a recently proposed fusion concept where the rotational transform is provided by the E × B drift resulting from a minor radial electric field. This field can be produced, for instance, by the RF-wave-mediated extraction of fusion-born alpha particles. In this paper, we discuss how macroscopic force balance, i.e., balance of the thermal hoop force, can be achieved in such a device. We show that this requires the inclusion of a small plasma current and vertical magnetic field and identify the desirable reactor regime through free energy considerations. We then analyze particle orbits in thismore » desirable regime, identifying velocity-space anisotropies in trapped (banana) orbits, resulting from the cancellation of rotational transforms due to the radial electric and poloidal magnetic fields. The potential neoclassical effects of these orbits on the perpendicular conductivity, current drive, and transport are discussed.« less

Particle orbits in a force-balanced, wave-driven, rotating torus

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ochs, I. E.; Fisch, N. J.

A wave-driven rotating torus is a recently proposed fusion concept where the rotational transform is provided by the E × B drift resulting from a minor radial electric field. This field can be produced, for instance, by the RF-wave-mediated extraction of fusion-born alpha particles. In this paper, we discuss how macroscopic force balance, i.e., balance of the thermal hoop force, can be achieved in such a device. We show that this requires the inclusion of a small plasma current and vertical magnetic field and identify the desirable reactor regime through free energy considerations. We then analyze particle orbits in thismore » desirable regime, identifying velocity-space anisotropies in trapped (banana) orbits, resulting from the cancellation of rotational transforms due to the radial electric and poloidal magnetic fields. The potential neoclassical effects of these orbits on the perpendicular conductivity, current drive, and transport are discussed.« less

Particle orbits in a force-balanced, wave-driven, rotating torus

NASA Astrophysics Data System (ADS)

Ochs, I. E.; Fisch, N. J.

2017-09-01

A wave-driven rotating torus is a recently proposed fusion concept where the rotational transform is provided by the E × B drift resulting from a minor radial electric field. This field can be produced, for instance, by the RF-wave-mediated extraction of fusion-born alpha particles. In this paper, we discuss how macroscopic force balance, i.e., balance of the thermal hoop force, can be achieved in such a device. We show that this requires the inclusion of a small plasma current and vertical magnetic field and identify the desirable reactor regime through free energy considerations. We then analyze particle orbits in this desirable regime, identifying velocity-space anisotropies in trapped (banana) orbits, resulting from the cancellation of rotational transforms due to the radial electric and poloidal magnetic fields. The potential neoclassical effects of these orbits on the perpendicular conductivity, current drive, and transport are discussed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ali, S.; Bukhari, S.; Department of Physics, The University of Azad Jammu and Kashmir, Muzaffarabad 13100, Azad Kashmir

Keeping in view the kinetic treatment for plasma particles, the electrostatic twisted dust-acoustic (DA) and dust-ion-acoustic (DIA) waves are investigated in a collisionless unmagnetized multi-component dusty plasma, whose constituents are the electrons, singly ionized positive ions, and negatively charged massive dust particulates. With this background, the Vlasov–Poisson equations are coupled together to derive a generalized dielectric constant by utilizing the Laguerre-Gaussian perturbed distribution function and electrostatic potential in the paraxial limit. The dispersion and damping rates of twisted DA and DIA waves are analyzed with finite orbital angular momentum states in a multi-component dusty plasma. Significant modifications concerning the realmore » wave frequencies and damping rates appeared with varying twisted dimensionless parameter and dust concentration. In particular, it is shown that dust concentration enhances the phase speed of the DIA waves in contrary to DA waves, whereas the impact of twisted parameter reduces the frequencies of both DA and DIA waves. The results should be useful for the understanding of particle transport and trapping phenomena caused by wave excitation in laboratory dusty plasmas.« less

Theoretical Compton profile anisotropies in molecules and solids. IV. Parallel--perpendicular anisotropies in alkali fluoride molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matcha, R.L.; Pettitt, B.M.; Ramirez, B.I.

1979-07-15

Calculations of Compton profiles and parallel--perpendicular anisotropies in alkali fluorides are presented and analyzed in terms of molecular charge distributions and wave function character. It is found that the parallel profile associated with the valence pi orbital is the principal factor determining the relative shapes of the total profile anisotropies in the low momentum region.

Density-induced suppression of the {alpha}-particle condensate in nuclear matter and the structure of {alpha}-cluster states in nuclei

DOE Office of Scientific and Technical Information (OSTI.GOV)

Funaki, Y.; Horiuchi, H.; International Institute for Advanced Studies, Kizugawa 619-0225

2008-06-15

At low densities, with decreasing temperatures, in symmetric nuclear matter {alpha} particles are formed, which eventually give raise to a quantum condensate with four-nucleon {alpha}-like correlations (quartetting). Starting with a model of {alpha} matter, where undistorted {alpha} particles interact via an effective interaction such as the Ali-Bodmer potential, the suppression of the condensate fraction at zero temperature with increasing density is considered. Using a Jastrow-Feenberg approach, it is found that the condensate fraction vanishes near saturation density. Additionally, the modification of the internal state of the {alpha} particle due to medium effects will further reduce the condensate. In finite systems,more » an enhancement of the S-state wave function of the center-of-mass orbital of {alpha}-particle motion is considered as the correspondence to the condensate. Wave functions have been constructed for self-conjugate 4n nuclei that describe the condensate state but are fully antisymmetrized on the nucleonic level. These condensate-like cluster wave functions have been successfully applied to describe properties of low-density states near the n{alpha} threshold. Comparison with orthogonality condition model calculations in {sup 12}C and {sup 16}O shows strong enhancement of the occupation of the S-state center-of-mass orbital of the {alpha} particles. This enhancement is decreasing if the baryon density increases, similar to the density-induced suppression of the condensate fraction in {alpha} matter. The ground states of {sup 12}C and {sup 16}O show no enhancement at all, thus a quartetting condensate cannot be formed at saturation densities.« less

Faraday Rotation of Automatic Dependent Surveillance-Broadcast (ADS-B) Signals as a Method of Ionospheric Characterization

NASA Astrophysics Data System (ADS)

Cushley, A. C.; Kabin, K.; Noël, J.-M.

2017-10-01

Radio waves propagating through plasma in the Earth's ambient magnetic field experience Faraday rotation; the plane of the electric field of a linearly polarized wave changes as a function of the distance travelled through a plasma. Linearly polarized radio waves at 1090 MHz frequency are emitted by Automatic Dependent Surveillance Broadcast (ADS-B) devices that are installed on most commercial aircraft. These radio waves can be detected by satellites in low Earth orbits, and the change of the polarization angle caused by propagation through the terrestrial ionosphere can be measured. In this manuscript we discuss how these measurements can be used to characterize the ionospheric conditions. In the present study, we compute the amount of Faraday rotation from a prescribed total electron content value and two of the profile parameters of the NeQuick ionospheric model.

Design, fabrication, and measurement of reflective metasurface for orbital angular momentum vortex wave in radio frequency domain

NASA Astrophysics Data System (ADS)

Yu, Shixing; Li, Long; Shi, Guangming; Zhu, Cheng; Zhou, Xiaoxiao; Shi, Yan

2016-03-01

In this paper, a reflective metasurface is designed, fabricated, and experimentally demonstrated to generate an orbital angular momentum (OAM) vortex wave in radio frequency domain. Theoretical formula of phase-shift distribution is deduced and used to design the metasurface producing vortex radio waves. The prototype of a practical configuration is designed, fabricated, and measured to validate the theoretical analysis at 5.8 GHz. The simulated and experimental results verify that the vortex waves with different OAM mode numbers can be flexibly generated by using sub-wavelength reflective metasurfaces. The proposed method and metasurface pave a way to generate the OAM vortex waves for radio and microwave wireless communication applications.

Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc [Mg{sub 3}Si{sub 4}O{sub 10}(OH){sub 2}] as model system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ulian, Gianfranco; Valdrè, Giovanni, E-mail: giovanni.valdre@unibo.it; Tosoni, Sergio

2013-11-28

The quantum chemical characterization of solid state systems is conducted with many different approaches, among which the adoption of periodic boundary conditions to deal with three-dimensional infinite condensed systems. This method, coupled to the Density Functional Theory (DFT), has been proved successful in simulating a huge variety of solids. Only in relatively recent years this ab initio quantum-mechanic approach has been used for the investigation of layer silicate structures and minerals. In the present work, a systematic comparison of different DFT functionals (GGA-PBEsol and hybrid B3LYP) and basis sets (plane waves and all-electron Gaussian-type orbitals) on the geometry, energy, andmore » phonon properties of a model layer silicate, talc [Mg{sub 3}Si{sub 4}O{sub 10}(OH){sub 2}], is presented. Long range dispersion is taken into account by DFT+D method. Results are in agreement with experimental data reported in literature, with minimal deviation given by the GTO/B3LYP-D* method regarding both axial lattice parameters and interaction energy and by PW/PBE-D for the unit-cell volume and angular values. All the considered methods adequately describe the experimental talc infrared spectrum.« less

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

DOE PAGES

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; ...

2016-09-09

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore » by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. Finally, these four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.« less

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore » by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. Finally, these four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.« less

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level.

PubMed

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; de la Lande, Aurélien; Blumberger, Jochen; Elstner, Marcus

2016-10-11

In this article, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesized by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated π-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. These four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.

Electrically optical phase controlling for millimeter wave orbital angular momentum multi-modulation communication

NASA Astrophysics Data System (ADS)

Wu, Haotian; Tang, Jin; Yu, Zhenliang; Yi, Jun; Chen, Shuqing; Xiao, Jiangnan; Zhao, Chujun; Li, Ying; Chen, Lin; Wen, Shuangchun

2017-06-01

Orbital angular momentum (OAM), an emerging and fascinating degree of freedom, has highlighted an innovation in communication and optical manipulation field. The beams with different OAM state, which manifest as the phase front ;twisting; of electromagnetic waves, are mutually orthogonal, which is exactly what a new freedom applied to practical communication eagers for. Herein, we proposed a novel millimeter-wave OAM modulation technique by electrically optical phase controlling. By modulating OAM and phase of optical-millimeter-wave synchronously, the multi-modulation: quadrature orbital angular momentum modulation (QOM) communication system at W band is structured and simulated, allowing a 50 Gbit/s signal transmitting with bit-error rates less than 10-4. Our work might suggest that OAM could be compounded to more complex multi-modulation signal, and revealed a new insight into OAM based high capacity wireless and radio-over-fiber communication.

Theoretical study of electron impact triple differential cross sections of N2O by a multicenter distorted-wave method

NASA Astrophysics Data System (ADS)

Gong, Maomao; Li, Xingyu; Zhang, Song Bin; Chen, Xiangjun

2018-05-01

A coplanar asymmetric (e, 2e) measurement on N2O has been reported in 1999 by Cavanagh and Lohmann (1999 J. Phys. B: At. Mol. Opt. Phys. 32 L261), however, the relevant ab initio theoretical study is not available even up to now. In this work, we report theoretical studies of (e, 2e) triple differential cross sections of N2O at the same kinematics using a multicenter distorted-wave method. The influence of the multicenter nature of N2O molecule on the continuum wave function of the ejected electron has been largely considered. The computed results show good agreement with the experimental data for both outer valence 2π and inner valence 4σ orbitals.

Comparison of localized basis and plane-wave basis for density-functional calculations of organic molecules on metals

NASA Astrophysics Data System (ADS)

Lee, Kyuho; Yu, Jaejun; Morikawa, Yoshitada

2007-01-01

Localized pseudoatomic orbitals (PAOs) are mainly optimized and tested for the strong chemical bonds within molecules and solids with their proven accuracy and efficiency, but are prone to significant basis set superposition error (BSSE) for weakly interacting systems. Here we test the accuracy of PAO basis in comparison with the BSSE-free plane-wave basis for the physisorption of pentacene molecule on Au (001) by calculating the binding energy, adsorption height, and energy level alignment. We show that both the large cutoff radius for localized PAOs and the counter-poise correction for BSSE are necessary to obtain well-converged physical properties. Thereby obtained results are as accurate as the plane-wave basis results. The comparison with experiment is given as well.

Matched Template Signal Processing for Continuous Wave Laser Tracking of Space Debris

NASA Astrophysics Data System (ADS)

Raj, S.; Ward, R.; Roberts, L.; Fleddermann, R.; Francis, S.; McClellend, D.; Shaddock, D.; Smith, C.

2016-09-01

The build up of space junk in Earth's orbit space is a growing concern as it shares the same orbit as many currently active satellites. As the number of objects increase in these orbits, the likelihood of collisions between satellites and debris will increase [1]. The eventual goal is to be able to maneuver space debris to avoid such collisions. We at SERC aim to accomplish this by using ground based laser facilities that are already being used to track space debris orbit. One potential method to maneuver space debris is using continuous wave lasers and applying photon pressure on the debris and attempt to change the orbit. However most current laser ranging facilities operates using pulsed lasers where a pulse of light is sent out and the time taken for the pulse to return back to the telescope is measured after being reflected by the target. If space debris maneuvering is carried out with a continuous wave laser then two laser sources need to be used for ranging and maneuvering. The aim of this research is to develop a laser ranging system that is compatible with the continuous wave laser; using the same laser source to simultaneously track and maneuver space debris. We aim to accomplish this by modulating the outgoing laser light with pseudo random noise (PRN) codes, time tagging the outgoing light, and utilising a matched filter at the receiver end to extract the various orbital information of the debris.

Orbital symmetry of charge-density-wave order in La 1.875Ba 0.125CuO 4 and YBa 2Cu 3O 6.67

DOE PAGES

A. J. Achkar; He, F.; Sutarto, R.; ...

2016-02-15

Recent theories of charge density wave (CDW) order in high temperature superconductors have predicted a primarily d CDW orbital symmetry. Here, we report on the orbital symmetry of CDW order in the canonical cuprate superconductors La 1.875Ba 0.125CuO 4 (LBCO) and YBa 2Cu 3O 6.67 (YBCO), using resonant soft x-ray scattering and a model mapped to the CDW orbital symmetry. From measurements sensitive to the O sublattice, we conclude that LBCO has predominantly s0 CDW orbital symmetry, in contrast to the d orbital symmetry recently reported in other cuprates. Additionally, we show for YBCO that the CDW orbital symmetry differsmore » along the a and b crystal axes and that these both differ from LBCO. This work highlights CDW orbital symmetry as an additional key property that distinguishes the di erent cuprate families.« less

Weak annihilation cusp inside the dark matter spike about a black hole.

PubMed

Shapiro, Stuart L; Shelton, Jessie

2016-06-15

We reinvestigate the effect of annihilations on the distribution of collisionless dark matter (DM) in a spherical density spike around a massive black hole. We first construct a very simple, pedagogic, analytic model for an isotropic phase space distribution function that accounts for annihilation and reproduces the "weak cusp" found by Vasiliev for DM deep within the spike and away from its boundaries. The DM density in the cusp varies as r -1/2 for s -wave annihilation, where r is the distance from the central black hole, and is not a flat "plateau" profile. We then extend this model by incorporating a loss cone that accounts for the capture of DM particles by the hole. The loss cone is implemented by a boundary condition that removes capture orbits, resulting in an anisotropic distribution function. Finally, we evolve an initial spike distribution function by integrating the Boltzmann equation to show how the weak cusp grows and its density decreases with time. We treat two cases, one for s -wave and the other for p -wave DM annihilation, adopting parameters characteristic of the Milky Way nuclear core and typical WIMP models for DM. The cusp density profile for p -wave annihilation is weaker, varying like ~ r -0.34 , but is still not a flat plateau.

Multi-Orbital contributions in High Harmonic Generation

NASA Astrophysics Data System (ADS)

Guehr, Markus

2009-05-01

The high harmonic spectrum generated from atoms or molecules in a strong laser field contains information about the electronic structure of the generation medium. In the high harmonic generation (HHG) process, a free electron wave packet tunnel-ionizes from the molecular orbital in a strong laser field. After being accelerated by the laser electric field, the free electron wave packet coherently recombines to the orbital from which is was initially ionized, thereby emitting the harmonic spectrum. Interferences between the free electron wave packet and the molecular orbital will shape the spectrum in a characteristic way. These interferences have been used to tomographically image the highest occupied molecular orbital (HOMO) of N2 [1]. Molecular electronic states energetically below the HOMO should contribute to laser-driven high harmonic generation (HHG), but this behavior has not been observed previously. We have observed evidence of HHG from multiple orbitals in aligned N2 [2]. The tunneling ionization (and therefore the harmonic generation) is most efficient if the orbital has a large extension in the direction of the harmonic generation polarization. The HOMO with its σg symmetry therefore dominates the harmonic spectrum if the molecular axis is parallel to the harmonic generation polarization, the lower bound πu HOMO-1 dominates in the perpendicular case. The HOMO contributions appear as a regular plateau with a cutoff in the HHG spectrum. In contrast, the HOMO-1 signal is strongly peaked in the cutoff region. We explain this by semi-classical simulations of the recombination process that show constructive interferences between the HOMO-1 and the recombining wave packet in the cutoff region. The ability to monitor several orbitals opens the route to imaging coherent superpositions of electronic orbitals. [1] J. Itatani et al., Nature 432, 867 (2004)[2] B. K. McFarland, J. P. Farrell, P. H. Bucksbaum and M. Gühr, Science 322, 1232 (2008)

A Green's function formulation of the k→ ·p→ theory in the presence of spin-orbit interaction and magnetic field: Application to the electronic structure and related properties of w-GaN

NASA Astrophysics Data System (ADS)

Shadangi, Subrat K.; Mishra, Sambit R.; Tripathi, Gouri S.

2018-01-01

We use a Green's function perturbation formalism in the presence of an applied magnetic field and spin-orbit effects in the effective mass representation (EMR). The lack of lattice translational symmetry of the vector potential in the presence of the magnetic field is considered by redefining the Green's function in terms of the Peierls' phase factor. The equation of motion of the Green's function as a function of a magnetic wave vector was solved using perturbation theory, leading to expressions for the effective mass and the g-factor. We study the electronic structure of wurtzite GaN theoretically using the resulting k→ ·π→ method, where k→ is the electronic wave vector and π→ is the relativistic momentum operator by considering the conduction band edge and three valence bands. The k→ ·π→ Hamiltonians for the conduction band edge and the valence bands are diagonalized, considering the conduction band and one valence band at a time. We obtain electron and hole dispersions. Effects of other bands are considered by using perturbation theory. Resulting dispersions agree with the results of other calculations. In order to study the effective mass and the g-factor, we use the eigenvalues and eigenfunctions obtained after the diagonalization. Our results for the effective masses and the g-factors agree fairly well with available theoretical and experimental results, Temperature dependence of both the electronic effective mass and g-factor is studied and trends obtained agree with the existing experimental data.

Quantitative molecular orbital energies within a G0W0 approximation

NASA Astrophysics Data System (ADS)

Sharifzadeh, S.; Tamblyn, I.; Doak, P.; Darancet, P. T.; Neaton, J. B.

2012-09-01

Using many-body perturbation theory within a G 0 W 0 approximation, with a plane wave basis set and using a starting point based on density functional theory within the generalized gradient approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules — benzene, thiophene, and (1,4) diamino-benzene — and compare with experiments. We examine the dependence of the IP and fundamental gap on the number of unoccupied states used to represent the dielectric function and the self energy, as well as the dielectric function plane-wave cutoff. We find that with an effective completion strategy for approximating the unoccupied subspace, and a well converged dielectric function kinetic energy cutoff, the computed IPs and EAs are in excellent quantitative agreement with available experiment (within 0.2 eV), indicating that a one-shot G 0 W 0 approach can be very accurate for calculating addition/removal energies of small organic molecules.

The impacts of the quantum-dot confining potential on the spin-orbit effect.

PubMed

Li, Rui; Liu, Zhi-Hai; Wu, Yidong; Liu, C S

2018-05-09

For a nanowire quantum dot with the confining potential modeled by both the infinite and the finite square wells, we obtain exactly the energy spectrum and the wave functions in the strong spin-orbit coupling regime. We find that regardless of how small the well height is, there are at least two bound states in the finite square well: one has the σ x [Formula: see text] = -1 symmetry and the other has the σ x [Formula: see text] = 1 symmetry. When the well height is slowly tuned from large to small, the position of the maximal probability density of the first excited state moves from the center to x ≠ 0, while the position of the maximal probability density of the ground state is always at the center. A strong enhancement of the spin-orbit effect is demonstrated by tuning the well height. In particular, there exists a critical height [Formula: see text], at which the spin-orbit effect is enhanced to maximal.

Huygens-Fresnel picture for electron-molecule elastic scattering★

NASA Astrophysics Data System (ADS)

Baltenkov, Arkadiy S.; Msezane, Alfred Z.

2017-11-01

The elastic scattering cross sections for a slow electron by C2 and H2 molecules have been calculated within the framework of the non-overlapping atomic potential model. For the amplitudes of the multiple electron scattering by a target the wave function of the molecular continuum is represented as a combination of a plane wave and two spherical waves generated by the centers of atomic spheres. This wave function obeys the Huygens-Fresnel principle according to which the electron wave scattering by a system of two centers is accompanied by generation of two spherical waves; their interaction creates a diffraction pattern far from the target. Each of the Huygens waves, in turn, is a superposition of the partial spherical waves with different orbital angular momenta l and their projections m. The amplitudes of these partial waves are defined by the corresponding phases of electron elastic scattering by an isolated atomic potential. In numerical calculations the s- and p-phase shifts are taken into account. So the number of interfering electron waves is equal to eight: two of which are the s-type waves and the remaining six waves are of the p-type with different m values. The calculation of the scattering amplitudes in closed form (rather than in the form of S-matrix expansion) is reduced to solving a system of eight inhomogeneous algebraic equations. The differential and total cross sections of electron scattering by fixed-in-space molecules and randomly oriented ones have been calculated as well. We conclude by discussing the special features of the S-matrix method for the case of arbitrary non-spherical potentials. Contribution to the Topical Issue "Low energy positron and electron interactions", edited by James Sullivan, Ron White, Michael Bromley, Ilya Fabrikant, and David Cassidy.

Lommel modes

NASA Astrophysics Data System (ADS)

Kovalev, Alexey A.; Kotlyar, Victor V.

2015-03-01

We study a non-paraxial family of nondiffracting laser beams whose complex amplitude is proportional to an n-th order Lommel function of two variables. These beams are referred to as Lommel modes. Explicit analytical relations for the angular spectrum of plane waves and orbital angular momentum of the Lommel beams have been derived. The even (n=2p) and odd (n=2p+1) Lommel modes are mutually orthogonal, as are the Lommel modes characterized by different projections of the wave vector on the optical axis. At a definite parameter, the Lommel modes change to conventional Bessel beams. Asymmetry of the Lommel modes depends on a complex parameter с, with its modulus in the polar notation defining the intensity pattern in the beam‧s cross-section and the argument defining the angle of rotation of the intensity pattern about the optical axis. If the parameter с is real or purely imaginary, the transverse intensity component of the Lommel modes is specularly symmetric about the Cartesian coordinate axes. Besides, with the modulus of the с parameter increasing from 0 to 1, the orbital angular momentum of the Lommel modes increases from a finite value proportional to the topological charge n to infinity. The orbital angular momentum of the Lommel modes undergoes continuous variations, in contrast to its discrete changes in the Bessel modes.

Orbital Selective Spin Excitations and their Impact on Superconductivity of LiFe 1 - x Co x As

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Yu; Yin, Zhiping; Wang, Xiancheng

We use neutron scattering to study spin excitations in single crystals of LiFe 0.88Co 0.12As, which is located near the boundary of the superconducting phase of LiFe 1-xCo xAs and exhibits non- Fermi-liquid behavior indicative of a quantum critical point. By comparing spin excitations of LiFe 0.88Co 0.12As with a combined density functional theory (DFT) and dynamical mean field theory (DMFT) calculation, we conclude that wave-vector correlated low energy spin excitations are mostly from the dxy orbitals, while high-energy spin excitations arise from the dyz and dxz orbitals. Unlike most iron pnictides, the strong orbital selective spin excitations in LiFeAsmore » family cannot be described by anisotropic Heisenberg Hamiltonian. While the evolution of low-energy spin excitations of LiFe 1-xCo xAs are consistent with electron-hole Fermi surface nesting condition for the dxy orbital, the reduced superconductivity in LiFe 0.88Co 0.12As suggests that Fermi surface nesting conditions for the dyz and dxz orbitals are also important for superconductivity in iron pnictides.« less

Orbital Selective Spin Excitations and their Impact on Superconductivity of LiFe 1 - x Co x As

DOE PAGES

Li, Yu; Yin, Zhiping; Wang, Xiancheng; ...

2016-06-17

We use neutron scattering to study spin excitations in single crystals of LiFe 0.88Co 0.12As, which is located near the boundary of the superconducting phase of LiFe 1-xCo xAs and exhibits non- Fermi-liquid behavior indicative of a quantum critical point. By comparing spin excitations of LiFe 0.88Co 0.12As with a combined density functional theory (DFT) and dynamical mean field theory (DMFT) calculation, we conclude that wave-vector correlated low energy spin excitations are mostly from the dxy orbitals, while high-energy spin excitations arise from the dyz and dxz orbitals. Unlike most iron pnictides, the strong orbital selective spin excitations in LiFeAsmore » family cannot be described by anisotropic Heisenberg Hamiltonian. While the evolution of low-energy spin excitations of LiFe 1-xCo xAs are consistent with electron-hole Fermi surface nesting condition for the dxy orbital, the reduced superconductivity in LiFe 0.88Co 0.12As suggests that Fermi surface nesting conditions for the dyz and dxz orbitals are also important for superconductivity in iron pnictides.« less

Frozen-Orbital and Downfolding Calculations with Auxiliary-Field Quantum Monte Carlo.

PubMed

Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry

2013-11-12

We describe the implementation of the frozen-orbital and downfolding approximations in the auxiliary-field quantum Monte Carlo (AFQMC) method. These approaches can provide significant computational savings, compared to fully correlating all of the electrons. While the many-body wave function is never explicit in AFQMC, its random walkers are Slater determinants, whose orbitals may be expressed in terms of any one-particle orbital basis. It is therefore straightforward to partition the full N-particle Hilbert space into active and inactive parts to implement the frozen-orbital method. In the frozen-core approximation, for example, the core electrons can be eliminated in the correlated part of the calculations, greatly increasing the computational efficiency, especially for heavy atoms. Scalar relativistic effects are easily included using the Douglas-Kroll-Hess theory. Using this method, we obtain a way to effectively eliminate the error due to single-projector, norm-conserving pseudopotentials in AFQMC. We also illustrate a generalization of the frozen-orbital approach that downfolds high-energy basis states to a physically relevant low-energy sector, which allows a systematic approach to produce realistic model Hamiltonians to further increase efficiency for extended systems.

Orbital Selective Spin Excitations and their Impact on Superconductivity of LiFe_{1-x}Co_{x}As.

PubMed

Li, Yu; Yin, Zhiping; Wang, Xiancheng; Tam, David W; Abernathy, D L; Podlesnyak, A; Zhang, Chenglin; Wang, Meng; Xing, Lingyi; Jin, Changqing; Haule, Kristjan; Kotliar, Gabriel; Maier, Thomas A; Dai, Pengcheng

2016-06-17

We use neutron scattering to study spin excitations in single crystals of LiFe_{0.88}Co_{0.12}As, which is located near the boundary of the superconducting phase of LiFe_{1-x}Co_{x}As and exhibits non-Fermi-liquid behavior indicative of a quantum critical point. By comparing spin excitations of LiFe_{0.88}Co_{0.12}As with a combined density functional theory and dynamical mean field theory calculation, we conclude that wave-vector correlated low energy spin excitations are mostly from the d_{xy} orbitals, while high-energy spin excitations arise from the d_{yz} and d_{xz} orbitals. Unlike most iron pnictides, the strong orbital selective spin excitations in the LiFeAs family cannot be described by an anisotropic Heisenberg Hamiltonian. While the evolution of low-energy spin excitations of LiFe_{1-x}Co_{x}As is consistent with the electron-hole Fermi surface nesting conditions for the d_{xy} orbital, the reduced superconductivity in LiFe_{0.88}Co_{0.12}As suggests that Fermi surface nesting conditions for the d_{yz} and d_{xz} orbitals are also important for superconductivity in iron pnictides.

Spin-Triplet Pairing Induced by Spin-Singlet Interactions in Noncentrosymmetric Superconductors

NASA Astrophysics Data System (ADS)

Matsuzaki, Tomoaki; Shimahara, Hiroshi

2017-02-01

In noncentrosymmetric superconductors, we examine the effect of the difference between the intraband and interband interactions, which becomes more important when the band splitting increases. We define the difference ΔVμ between their coupling constants, i.e., that between the intraband and interband hopping energies of intraband Cooper pairs. Here, the subscript μ of ΔVμ indicates that the interactions scatter the spin-singlet and spin-triplet pairs when μ = 0 and μ = 1,2,3, respectively. It is shown that the strong antisymmetric spin-orbit interaction reverses the target spin parity of the interaction: it converts the spin-singlet and spin-triplet interactions represented by ΔV0 and ΔVμ>0 into effective spin-triplet and spin-singlet pairing interactions, respectively. Hence, for example, triplet pairing can be induced solely by the singlet interaction ΔV0. We name the pairing symmetry of the system after that of the intraband Cooper pair wave function, but with an odd-parity phase factor excluded. The pairing symmetry must then be even, even for the triplet component, and the following results are obtained. When ΔVμ is small, the spin-triplet p-wave interactions induce spin-triplet s-wave and spin-triplet d-wave pairings in the regions where the repulsive singlet s-wave interaction is weak and strong, respectively. When ΔV0 is large, a repulsive interband spin-singlet interaction can stabilize spin-triplet pairing. When the Rashba interaction is adopted for the spin-orbit interaction, the spin-triplet pairing interactions mediated by transverse magnetic fluctuations do not contribute to triplet pairing.

Coriolis effect in optics: unified geometric phase and spin-Hall effect.

PubMed

Bliokh, Konstantin Y; Gorodetski, Yuri; Kleiner, Vladimir; Hasman, Erez

2008-07-18

We examine the spin-orbit coupling effects that appear when a wave carrying intrinsic angular momentum interacts with a medium. The Berry phase is shown to be a manifestation of the Coriolis effect in a noninertial reference frame attached to the wave. In the most general case, when both the direction of propagation and the state of the wave are varied, the phase is given by a simple expression that unifies the spin redirection Berry phase and the Pancharatnam-Berry phase. The theory is supported by the experiment demonstrating the spin-orbit coupling of electromagnetic waves via a surface plasmon nanostructure. The measurements verify the unified geometric phase, demonstrated by the observed polarization-dependent shift (spin-Hall effect) of the waves.

The nature of the bonding in XCO for X = Fe, Ni, and Cu

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.; Bagus, P. S.; Nelin, C. J.; Roos, B. O.

1986-01-01

The bonding in the (5,3)Sigma - and 3Delta states of FeCO, the (3,1)Sigma + , 3Delta, and 3Pi states of NiCO, and the 2Sigma + state of CuCO are analyzed using the constrained-space orbital-variation (CSOV) technique for both (CASSCF) and SCF wave functions. The bonding is discussed in terms of sigma repulsion between the metals 4s and the CO 5-sigma and CO-to-metal sigma donation when there is an empty or partly occupied d-sigma orbital and metal-to-CO 2pi(asterisk) backdonation. The bonding is compared for the different metals and between the different states.

Quantum Monte Carlo for the x-ray absorption spectrum of pyrrole at the nitrogen K-edge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zubarev, Dmitry Yu.; Austin, Brian M.; Lester, William A. Jr.

Fixed-node diffusion Monte Carlo (FNDMC) is used to simulate the x-ray absorption spectrum of a gas-phase pyrrole molecule at the nitrogen K-edge. Trial wave functions for core-excited states are constructed from ground-state Kohn-Sham determinants substituted with singly occupied natural orbitals from configuration interaction with single excitations calculations of the five lowest valence-excited triplet states. The FNDMC ionization potential (IP) is found to lie within 0.3 eV of the experimental value of 406.1 {+-} 0.1 eV. The transition energies to anti-bonding virtual orbitals match the experimental spectrum after alignment of IP values and agree with the existing assignments.

Topological Insulators in Ternary Compounds with a Honeycomb Lattice

NASA Astrophysics Data System (ADS)

Zhang, Hai-Jun; Chadov, Stanislav; Müchler, Lukas; Yan, Binghai; Qi, Xiao-Liang; Kübler, Jürgen; Zhang, Shou-Cheng; Felser, Claudia

2011-04-01

We investigate a new class of ternary materials such as LiAuSe and KHgSb with a honeycomb structure in Au-Se and Hg-Sb layers. We demonstrate the band inversion in these materials similar to HgTe, which is a strong precondition for existence of the topological surface states. In contrast with graphene, these materials exhibit strong spin-orbit coupling and a small direct band gap at the Γ point. Since these materials are centrosymmetric, it is straightforward to determine the parity of their wave functions, and hence their topological character. Surprisingly, the compound with strong spin-orbit coupling (KHgSb) is trivial, whereas LiAuSe is found to be a topological insulator.

Relativistic symmetries in the Rosen—Morse potential and tensor interaction using the Nikiforov—Uvarov method

NASA Astrophysics Data System (ADS)

Sameer, M. Ikhdair; Majid, Hamzavi

2013-04-01

Approximate analytical bound-state solutions of the Dirac particle in the fields of attractive and repulsive Rosen—Morse (RM) potentials including the Coulomb-like tensor (CLT) potential are obtained for arbitrary spin-orbit quantum number κ. The Pekeris approximation is used to deal with the spin-orbit coupling terms κ (κ± 1)r-2. In the presence of exact spin and pseudospin (p-spin) symmetries, the energy eigenvalues and the corresponding normalized two-component wave functions are found by using the parametric generalization of the Nikiforov—Uvarov (NU) method. The numerical results show that the CLT interaction removes degeneracies between the spin and p-spin state doublets.

Approaches to quantifying long-term continental shelf sediment transport with an example from the Northern California STRESS mid-shelf site

NASA Astrophysics Data System (ADS)

Harris, Courtney K.; Wiberg, Patricia L.

1997-09-01

Modeling shelf sediment transport rates and bed reworking depths is problematic when the wave and current forcing conditions are not precisely known, as is usually the case when long-term sedimentation patterns are of interest. Two approaches to modeling sediment transport under such circumstances are considered. The first relies on measured or simulated time series of flow conditions to drive model calculations. The second approach uses as model input probability distribution functions of bottom boundary layer flow conditions developed from wave and current measurements. Sediment transport rates, frequency of bed resuspension by waves and currents, and bed reworking calculated using the two methods are compared at the mid-shelf STRESS (Sediment TRansport on Shelves and Slopes) site on the northern California continental shelf. Current, wave and resuspension measurements at the site are used to generate model inputs and test model results. An 11-year record of bottom wave orbital velocity, calculated from surface wave spectra measured by the National Data Buoy Center (NDBC) Buoy 46013 and verified against bottom tripod measurements, is used to characterize the frequency and duration of wave-driven transport events and to estimate the joint probability distribution of wave orbital velocity and period. A 109-day record of hourly current measurements 10 m above bottom is used to estimate the probability distribution of bottom boundary layer current velocity at this site and to develop an auto-regressive model to simulate current velocities for times when direct measurements of currents are not available. Frequency of transport, the maximum volume of suspended sediment, and average flux calculated using measured wave and simulated current time series agree well with values calculated using measured time series. A probabilistic approach is more amenable to calculations over time scales longer than existing wave records, but it tends to underestimate net transport because it does not capture the episodic nature of transport events. Both methods enable estimates to be made of the uncertainty in transport quantities that arise from an incomplete knowledge of the specific timing of wave and current conditions. 1997 Elsevier Science Ltd

MESSENGER Magnetic Field Observations of Upstream Ultra-Low Frequency Waves at Mercury

NASA Technical Reports Server (NTRS)

Le, G.; Chi, P. J.; Boardsen, S.; Blanco-Cano, X.; Anderosn, B. J.; Korth, H.

2012-01-01

The region upstream from a planetary bow shock is a natural plasma laboratory containing a variety of wave particle phenomena. The study of foreshocks other than the Earth's is important for extending our understanding of collisionless shocks and foreshock physics since the bow shock strength varies with heliocentric distance from the Sun, and the sizes of the bow shocks are different at different planets. The Mercury's bow shock is unique in our solar system as it is produced by low Mach number solar wind blowing over a small magnetized body with a predominately radial interplanetary magnetic field. Previous observations of Mercury upstream ultra-low frequency (ULF) waves came exclusively from two Mercury flybys of Mariner 10. The MESSENGER orbiter data enable us to study of upstream waves in the Mercury's foreshock in depth. This paper reports an overview of upstream ULF waves in the Mercury's foreshock using high-time resolution magnetic field data, 20 samples per second, from the MESSENGER spacecraft. The most common foreshock waves have frequencies near 2 Hz, with properties similar to the I-Hz waves in the Earth's foreshock. They are present in both the flyby data and in every orbit of the orbital data we have surveyed. The most common wave phenomenon in the Earth's foreshock is the large-amplitude 30-s waves, but similar waves at Mercury have frequencies at near 0.1 Hz and occur only sporadically with short durations (a few wave cycles). Superposed on the "30-s" waves, there are spectral peaks at near 0.6 Hz, not reported previously in Mariner 10 data. We will discuss wave properties and their occurrence characteristics in this paper.

MESSENGER Observations of ULF Waves in Mercury's Foreshock Region

NASA Technical Reports Server (NTRS)

Le, Guan; Chi, Peter J.; Bardsen, Scott; Blanco-Cano, Xochitl; Slavin, James A.; Korth, Haje

2012-01-01

The region upstream from a planetary bow shock is a natural plasma laboratory containing a variety of wave particle phenomena. The study of foreshocks other than the Earth s is important for extending our understanding of collisionless shocks and foreshock physics since the bow shock strength varies with heliocentric distance from the Sun, and the sizes of the bow shocks are different at different planets. The Mercury s bow shock is unique in our solar system as it is produced by low Mach number solar wind blowing over a small magnetized body with a predominately radial interplanetary magnetic field. Previous observations of Mercury upstream ultra-low frequency (ULF) waves came exclusively from two Mercury flybys of Mariner 10. The MESSENGER orbiter data enable us to study of upstream waves in the Mercury s foreshock in depth. This paper reports an overview of upstream ULF waves in the Mercury s foreshock using high-time resolution magnetic field data, 20 samples per second, from the MESSENGER spacecraft. The most common foreshock waves have frequencies near 2 Hz, with properties similar to the 1-Hz waves in the Earth s foreshock. They are present in both the flyby data and in every orbit of the orbital data we have surveyed. The most common wave phenomenon in the Earth s foreshock is the large-amplitude 30-s waves, but similar waves at Mercury have frequencies at 0.1 Hz and occur only sporadically with short durations (a few wave cycles). Superposed on the "30-s" waves, there are spectral peaks at 0.6 Hz, not reported previously in Mariner 10 data. We will discuss wave properties and their occurrence characteristics in this paper.

Impact of sea-level rise and coral mortality on the wave dynamics and wave forces on barrier reefs.

PubMed

Baldock, T E; Golshani, A; Callaghan, D P; Saunders, M I; Mumby, P J

2014-06-15

A one-dimensional wave model was used to investigate the reef top wave dynamics across a large suite of idealized reef-lagoon profiles, representing barrier coral reef systems under different sea-level rise (SLR) scenarios. The modeling shows that the impacts of SLR vary spatially and are strongly influenced by the bathymetry of the reef and coral type. A complex response occurs for the wave orbital velocity and forces on corals, such that the changes in the wave dynamics vary reef by reef. Different wave loading regimes on massive and branching corals also leads to contrasting impacts from SLR. For many reef bathymetries, wave orbital velocities increase with SLR and cyclonic wave forces are reduced for certain coral species. These changes may be beneficial to coral health and colony resilience and imply that predicting SLR impacts on coral reefs requires careful consideration of the reef bathymetry and the mix of coral species. Copyright © 2014 Elsevier Ltd. All rights reserved.

Observations of a Unique Type of ULF Wave by Low-Altitude Space Technology 5 Satellites

NASA Technical Reports Server (NTRS)

Le, G.; Chi, P. J.; Strangeway, R. J.; Slavin, J. A.

2011-01-01

We report a unique type of ULF waves observed by low-altitude Space Technology 5 (ST-5) constellation mission. ST-5 is a three-microsatellite constellation deployed into a 300 x 4500 km dawn-dusk and Sun-synchronous polar orbit with 105.6deg inclination angle. Because of the Earth's rotation and the dipole tilt effect, the spacecraft's dawn-dusk orbit track can reach as low as subauroral latitudes during the course of a day. Whenever the spacecraft traverse the dayside closed field line region at subauroral latitudes, they frequently observe strong transverse oscillations at 30-200 mHz, or in the Pc2-3 frequency range. These Pc2-3 waves appear as wave packets with durations in the order of 5-10 min. As the maximum separations of the ST-5 spacecraft are in the order of 10 min, the three ST-5 satellites often observe very similar wave packets, implying these wave oscillations occur in a localized region. The coordinated ground-based magnetic observations at the spacecraft footprints, however, do not see waves in the Pc2-3 band; instead, the waves appear to be the common Pc4-5 waves associated with field line resonances. We suggest that these unique Pc2-3 waves seen by ST-5 are in fact the Doppler-shifted Pc4-5 waves as a result of rapid traverse of the spacecraft across the resonant field lines azimuthally at low altitudes. The observations with the unique spacecraft dawn-dusk orbits at proper altitudes and magnetic latitudes reveal the azimuthal characteristics of field line resonances.

Excitation variance matching with limited configuration interaction expansions in variational Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Robinson, Paul J.; Pineda Flores, Sergio D.; Neuscamman, Eric

In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states’ accuracies become desirable. As a direct measure of a wave function’s accuracy, the energy variance offers one route to achieving such a balance. Here, we develop and test a variance matching approach for predicting excitation energies within the context of variational Monte Carlo and selective configuration interaction. In a series of tests on small but difficult molecules, we demonstrate that the approach it is effective at delivering accurate excitation energies when the wavemore » function is far from the exhaustive flexibility limit. Results in C3, where we combine this approach with variational Monte Carlo orbital optimization, are especially encouraging.« less

Excitation variance matching with limited configuration interaction expansions in variational Monte Carlo

DOE PAGES

Robinson, Paul J.; Pineda Flores, Sergio D.; Neuscamman, Eric

2017-10-28

In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states’ accuracies become desirable. As a direct measure of a wave function’s accuracy, the energy variance offers one route to achieving such a balance. Here, we develop and test a variance matching approach for predicting excitation energies within the context of variational Monte Carlo and selective configuration interaction. In a series of tests on small but difficult molecules, we demonstrate that the approach it is effective at delivering accurate excitation energies when the wavemore » function is far from the exhaustive flexibility limit. Results in C3, where we combine this approach with variational Monte Carlo orbital optimization, are especially encouraging.« less

Sensorimotor recovery following spaceflight may be due to frequent square-wave saccadic intrusions

NASA Technical Reports Server (NTRS)

Reschke, Millard; Somers, Jeffrey T.; Leigh, R. John; Krnavek, Jody M.; Kornilova, Ludmila; Kozlovskaya, Inessa; Bloomberg, Jacob J.; Paloski, William H.

2004-01-01

Square-wave jerks (SWJs) are small, involuntary saccades that disrupt steady fixation. We report the case of an astronaut (approximately 140 d on orbit) who showed frequent SWJs, especially postflight, but who showed no impairment of vision or decrement of postflight performance. These data support the view that SWJs do not impair vision because they are paired movements, consisting of a small saccade away from the fixation position followed, within 200 ms, by a corrective saccade that brings the eye back on target. Since many returning astronauts show a decrement of dynamic visual function during postflight locomotion, it seems possible that frequent SWJs improved this astronaut's visual function by providing postsaccadic enhancement of visual fixation, which aided postflight performance. Certainly, frequent SWJs did not impair performance in this astronaut, who had no other neurological disorder.

Lunar gravity pattern: two modes of granulation

NASA Astrophysics Data System (ADS)

Kochemasov, G.

The Lunar Prospector's lunar gravity map [1] clearly shows two prevailing modes of granulation. Most abundant one evenly covering the whole surface is represented by even-sized shoulder-to-shoulder grains about 100 km in diameter (πR/60 -πR/48). This background is interrupted by a few much greater grains with a characteristic diameter about or less than πR/4 (hundreds to thousand km). Haw to explain this pattern? We now know that "orbits make structures"[2 & others]. This follows from the facts that all celestial bodies move in non-round (elliptical, parabolic) orbits and rotate. Cyclic movements in non-round orbits with periodically changing accelerations arouse inertia-gravity forces exiting warping waves of stationary character and 4 ortho- and diagonal directions. Interferences of these waves produce tectonic blocks of various sizes depending on wavelengths. Along with the fundamental wave1making ubiquitous dichotomy and its overtones (mainly the first one wave2) making tectonic sectors, every body is subjected to a warping action of waves whose lengths are strictly proportional to bodies orbital periods or inversely proportional to their orbital frequencies. These individual waves are responsible for ubiquitous tectonic granulation. Most known from the thirties of the 20th century is the solar supergranulation with the characteristic granule size about 30000 km (πR/60) corresponding to its orbital frequency around the center of the solar system about 1/1 month. But the same orbital frequency has the Moon around Earth. So, one might expect to find similar granulation in the lunar crust. This theoretical assumption was perfectly confirmed when a lunar gravity map was created [1]. Thus, the Sun's 30000 km supergranules are the same as the Moon's 100 km granules. Farther from Sun, the terrestrial planets orbital frequencies diminish and concordantly granule sizes increase: Mercury πR/16, Venus πR/6, Earth πR/4, Mars πR/2, asteroids πR/1. This sizes are found on available images of the planets and asteroids [3]. On the Mercury's surface they are best exposed by radar from Earth as the shoulder-to-shoulder grains about 500 km across. On Venus as "blobs" about 3000 km in diameter. On Earth as well known superstructures of the AR cratons about 5000 km in diameter and similarly sized ring structures on other terrains. Recently, in August 2005 the spacecraft Mars Reconnaissance Orbiter took an Earth's picture from a distance of 1170000 km (PIA04159) where are well visible round spots exactly πR/4 in diameter (4 spots in an arc long πR of the lighted-up crescent). The martian 4 granules in the equator produced by 2 waves explain its oblong shape known long ago but not explained. And finally, one wave long 2πR inscribed in an asteroid's outline makes it oblong and convexo-concave in shape. This particular shape of asteroids was not formerly explained. Now, back to the Moon. As a satellite it has two 1 orbits in our solar system. One with the frequency 1/1month and another with 1/1year. If the first one produces granules πR/60 (πR/48), then the second one should has granules πR/4 similar to Earth. And they or their cores are visible on the gravity map of the Moon. By this way based on the comparative wave planetology we can explain similar structurization patterns of two discs reduced to the same size: the lunar and solar discs. Moreover, the comparative wave planetology for the first time arranges structures from Sun to asteroids showing that one type of wave structurization can be applied to a huge plasma star (aster) and to a small asteroid using two fundamental properties of all celestial bodies notwithstanding their sizes, masses, densities, chemical compositions, physical states: namely, movements in non-round keplerian orbits and rotations. References: [1] Konopliv A.S. et al. (1998) Improved gravity field of the Moon from Lunar Prospector // Science, v.281, # 5382, 1476-1480; [2] Kochemasov G.G. (2000) Orbiting frequency modulation in Solar system and its imprint in shapes and structures of celestial bodies // Vernadsky-Brown microsymposium 32 on Comparative planetology, Oct. 9-11, 2000, Moscow, Russia, Abstracs, 88-89; [3] Kochemasov G.G.(1992) Concerted wave supergranulation of the solar system bodies // 16th Russian-American microsymposium on planetology, Abstracts, Moscow, Vernadsky Inst. (GEOKHI), 36- 37. 2

Validity of virial theorem in all-electron mixed basis density functional, Hartree–Fock, and GW calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuwahara, Riichi; Accelrys K. K., Kasumigaseki Tokyu Building 17F, 3-7-1 Kasumigaseki, Chiyoda-ku, Tokyo 100-0013; Tadokoro, Yoichi

In this paper, we calculate kinetic and potential energy contributions to the electronic ground-state total energy of several isolated atoms (He, Be, Ne, Mg, Ar, and Ca) by using the local density approximation (LDA) in density functional theory, the Hartree–Fock approximation (HFA), and the self-consistent GW approximation (GWA). To this end, we have implemented self-consistent HFA and GWA routines in our all-electron mixed basis code, TOMBO. We confirm that virial theorem is fairly well satisfied in all of these approximations, although the resulting eigenvalue of the highest occupied molecular orbital level, i.e., the negative of the ionization potential, is inmore » excellent agreement only in the case of the GWA. We find that the wave function of the lowest unoccupied molecular orbital level of noble gas atoms is a resonating virtual bound state, and that of the GWA spreads wider than that of the LDA and thinner than that of the HFA.« less

Analytical investigation of the dynamics of tethered constellations in earth orbit

NASA Technical Reports Server (NTRS)

Lorenzini, Enrico C.; Gullahorn, Gordon E.; Estes, Robert D.

1988-01-01

This Quarterly Report on Tethering in Earth Orbit deals with three topics: (1) Investigation of the propagation of longitudinal and transverse waves along the upper tether. Specifically, the upper tether is modeled as three massive platforms connected by two perfectly elastic continua (tether segments). The tether attachment point to the station is assumed to vibrate both longitudinally and transversely at a given frequency. Longitudinal and transverse waves propagate along the tethers affecting the acceleration levels at the elevator and at the upper platform. The displacement and acceleration frequency-response functions at the elevator and at the upper platform are computed for both longitudinal and transverse waves. An analysis to optimize the damping time of the longitudinal dampers is also carried out in order to select optimal parameters. The analytical evaluation of the performance of tuned vs. detuned longitudinal dampers is also part of this analysis. (2) The use of the Shuttle primary Reaction Control System (RCS) thrusters for blowing away a recoiling broken tether is discussed. A microcomputer system was set up to support this operation. (3) Most of the effort in the tether plasma physics study was devoted to software development. A particle simulation code has been integrated into the Macintosh II computer system and will be utilized for studying the physics of hollow cathodes.

Frequency and time-domain inspiral templates for comparable mass compact binaries in eccentric orbits

NASA Astrophysics Data System (ADS)

Tanay, Sashwat; Haney, Maria; Gopakumar, Achamveedu

2016-03-01

Inspiraling compact binaries with non-negligible orbital eccentricities are plausible gravitational wave (GW) sources for the upcoming network of GW observatories. In this paper, we present two prescriptions to compute post-Newtonian (PN) accurate inspiral templates for such binaries. First, we adapt and extend the postcircular scheme of Yunes et al. [Phys. Rev. D 80, 084001 (2009)] to obtain a Fourier-domain inspiral approximant that incorporates the effects of PN-accurate orbital eccentricity evolution. This results in a fully analytic frequency-domain inspiral waveform with Newtonian amplitude and 2PN-order Fourier phase while incorporating eccentricity effects up to sixth order at each PN order. The importance of incorporating eccentricity evolution contributions to the Fourier phase in a PN-consistent manner is also demonstrated. Second, we present an accurate and efficient prescription to incorporate orbital eccentricity into the quasicircular time-domain TaylorT4 approximant at 2PN order. New features include the use of rational functions in orbital eccentricity to implement the 1.5PN-order tail contributions to the far-zone fluxes. This leads to closed form PN-accurate differential equations for evolving eccentric orbits, and the resulting time-domain approximant is accurate and efficient to handle initial orbital eccentricities ≤0.9 . Preliminary GW data analysis implications are probed using match estimates.

Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals.

PubMed

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

2017-09-12

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

A Minimal Radio and Plasma Wave Investigation For a Mercury Orbiter Mission

NASA Technical Reports Server (NTRS)

Kurth, W. S.

2001-01-01

The primary thrust of the effort at The University of Iowa for the definition of an orbiter mission to Mercury is a minimum viable radio and plasma wave investigation. While it is simple to add sensors and capability to any payload, the challenge is to do reasonable science within limited resources; and viable missions to Mercury are especially limited in payload mass. For a wave investigation, this is a serious concern, as the sensor mass often makes up a significant fraction of the instrumentation mass.

Magellan radio occultation measurements of atmospheric waves on Venus

NASA Technical Reports Server (NTRS)

Hinson, David P.; Jenkins, J. M.

1995-01-01

Radio occultation experiments were conducted at Venus on three consecutive orbits of the Magellan spacecraft in October 1991. Each occultation occurred over the same topography (67 deg N, 127 deg E) and at the same local time (22 hr 5 min), but the data are sensitive to zonal variations because the atmosphere rotates significantly during one orbit. Through comparisons between observations and predictions of standard wave theory, we have demonstrated that small-scale oscillations in retrieved temperature profiles as well as scintillations in received signal intensity are caused by a spectrum of vertically propagating internal gravity waves. There is a strong similarity between the intensity scintillations observed here and previous measurements, which pertain to a wide range of locations and experiment dates. This implies that the same basic phenomenon underlies all the observations and hence that gravity waves are a persistent, global feature of Venus' atmosphere. We obtained a fairly complete characterization of a gravity wave that appears above the middle cloud in temperature measurements on all three orbits. The amplitude and vertical wavelength are about 4 K and 2.5 km respectively, at 65 km. A model for radiative damping implies that the wave intrinsic frequency is approximately 2 x 10(exp 4) rad/sec, the corresponding ratio between horizontal and vertical wavelengths is approximately 100. The wave is nearly stationary relative to the surface or the Sun. Radiative attenuation limits the wave amplitude at altitudes above approximately 65 km, leading to wave drag on the mean zonal winds of about +0.4 m/sec per day (eastward). The sign, magnitude, and location of this forcing suggest a possible role in explaining the decrease with height in the zonal wind speed that is believed to occur above the cloud tops. Temperature oscillations with larger vertical wavelengths (5-10 km) were also observed on all three orbits, but we are able unable to interpret these unambiguously.

Radio and Plasma Wave Observations During Cassini's Grand Finale

NASA Astrophysics Data System (ADS)

Kurth, W. S.; Bostrom, R.; Canu, P.; Cecconi, B.; Cornilleau-Wehrlin, N.; Farrell, W. M.; Fischer, G.; Galopeau, P. H. M.; Gurnett, D. A.; Gustafsson, G.; Hospodarsky, G. B.; Lamy, L.; Lecacheux, A.; Louarn, P.; MacDowall, R. J.; Menietti, J. D.; Modolo, R.; Morooka, M.; Pedersen, A.; Persoon, A. M.; Sulaiman, A. H.; Wahlund, J. E.; Ye, S.; Zarka, P. M.

2017-12-01

Cassini ends its 13-year exploration of the Saturnian system in 22 high inclination Grand Finale orbits with perikrones falling between the inner edge of the D ring and the upper limits of Saturn's atmosphere. The Cassini Radio and Plasma Wave Science (RPWS) instrument makes a variety of observations in these unique orbits including Saturn kilometric radiation, plasma waves such as auroral hiss associated with Saturn's auroras, dust via impacts with Cassini, and the upper reaches of Saturn's ionosphere. This paper will provide an overview of the RPWS results from this final phase of the Cassini mission with the unique opportunities afforded by the orbit. Based on early Grand Finale orbits, we can already say that the spacecraft has passed through cyclotron maser source regions of the Saturn kilometric radiation a number of times, found only small amounts of micron-sized dust in the equatorial region, and observed highly variable densities of cold plasma of order 1000 cm-3 in the ionosphere at altitudes of a few thousand km.

A Physical Model of the Proton Radiation Belts of Jupiter inside Europa's Orbit

NASA Astrophysics Data System (ADS)

Nénon, Q.; Sicard, A.; Kollmann, P.; Garrett, H. B.; Sauer, S. P. A.; Paranicas, C.

2018-05-01

A physical model of the Jovian trapped protons with kinetic energies higher than 1 MeV inward of the orbit of the icy moon Europa is presented. The model, named Salammbô, takes into account the radial diffusion process, the absorption effect of the Jovian moons, and the Coulomb collisions and charge exchanges with the cold plasma and neutral populations of the inner Jovian magnetosphere. Preliminary modeling of the wave-particle interaction with electromagnetic ion cyclotron waves near the moon Io is also performed. Salammbô is validated against in situ proton measurements of Pioneer 10, Pioneer 11, Voyager 1, Galileo Probe, and Galileo Orbiter. A prominent feature of the MeV proton intensity distribution in the modeled area is the 2 orders of magnitude flux depletion observed in MeV measurements near the orbit of Io. Our simulations reveal that this is not due to direct interactions with the moon or its neutral environment but results from scattering of the protons by electromagnetic ion cyclotron waves.

The "Fermi hole" and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function.

PubMed

Giner, Emmanuel; Tenti, Lorenzo; Angeli, Celestino; Malrieu, Jean-Paul

2016-09-28

The impact of the antisymmetrization is often addressed as a local property of the many-electron wave function, namely that the wave function should vanish when two electrons with parallel spins are in the same position in space. In this paper, we emphasize that this presentation is unduly restrictive: we illustrate the strong non-local character of the antisymmetrization principle, together with the fact that it is a matter of spin symmetry rather than spin parallelism. To this aim, we focus our attention on the simplest representation of various states of two-electron systems, both in atomic (helium atom) and molecular (H 2 and the π system of the ethylene molecule) cases. We discuss the non-local property of the nodal structure of some two-electron wave functions, both using analytical derivations and graphical representations of cuttings of the nodal hypersurfaces. The attention is then focussed on the impact of the antisymmetrization on the maxima of the two-body density, and we show that it introduces strong correlation effects (radial and/or angular) with a non-local character. These correlation effects are analyzed in terms of inflation and depletion zones, which are easily identifiable, thanks to the nodes of the orbitals composing the wave function. Also, we show that the correlation effects induced by the antisymmetrization occur also for anti-parallel spins since all M s components of a given spin state have the same N-body densities. Finally, we illustrate that these correlation effects occur also for the singlet states, but they have strictly opposite impacts: the inflation zones in the triplet become depletion zones in the singlet and vice versa.

Refining Binary Pulsar B1913+16's Gravitational Wave Test via a VLBI Parallax Measurement

NASA Astrophysics Data System (ADS)

Weisberg, Joel; Deller, Adam; Chatterjee, Shami; Nice, David

2018-01-01

The orbital decay of binary pulsar B1913+16 provided the first evidence of gravitational waves as predicted by General Relativity, and ruled out numerous previously viable alternative gravitational theories (e.g., Taylor & Weisberg, APJ, 253, 908, 1982). The gravitational wave emission and resulting orbital decay manifest themselves as an orbital period derivative. Subsequent observations (e.g., Weisberg and Huang 2016, APJ, 829, 55) have greatly refined the precision of the orbital period derivative measurement. The accuracy of the experiment is currently limited by our knowledge of the relative galactic accelerations of the binary and solar system barycenters, which make another contribution to the observed orbital period derivative. The magnitude of these accelerations depend on various galactic constants and on the pulsar distance.As our knowledge of the Galaxy and its motions has improved, the pulsar's distance has become the largest remaining source of uncertainty in the experiment.Therefore, we conducted a series of astrometric measurements of PSR B1913+16 with the Very Long Baseline Array. We report the pulsar parallax and distance derived from these measurements, and use them to correct our observed orbital period derivative for the above galactic acceleration term, thereby providing a more accurate test of gravitational radiation emission from the system.

A statistical study of EMIC waves observed by Cluster: 1. Wave properties

NASA Astrophysics Data System (ADS)

Allen, R. C.; Zhang, J.-C.; Kistler, L. M.; Spence, H. E.; Lin, R.-L.; Klecker, B.; Dunlop, M. W.; André, M.; Jordanova, V. K.

2015-07-01

Electromagnetic ion cyclotron (EMIC) waves are an important mechanism for particle energization and losses inside the magnetosphere. In order to better understand the effects of these waves on particle dynamics, detailed information about the occurrence rate, wave power, ellipticity, normal angle, energy propagation angle distributions, and local plasma parameters are required. Previous statistical studies have used in situ observations to investigate the distribution of these parameters in the magnetic local time versus L-shell (MLT-L) frame within a limited magnetic latitude (MLAT) range. In this study, we present a statistical analysis of EMIC wave properties using 10 years (2001-2010) of data from Cluster, totaling 25,431 min of wave activity. Due to the polar orbit of Cluster, we are able to investigate EMIC waves at all MLATs and MLTs. This allows us to further investigate the MLAT dependence of various wave properties inside different MLT sectors and further explore the effects of Shabansky orbits on EMIC wave generation and propagation. The statistical analysis is presented in two papers. This paper focuses on the wave occurrence distribution as well as the distribution of wave properties. The companion paper focuses on local plasma parameters during wave observations as well as wave generation proxies.

Stretch or contraction induced inversion of rectification in diblock molecular junctions

NASA Astrophysics Data System (ADS)

Zhang, Guang-Ping; Hu, Gui-Chao; Song, Yang; Xie, Zhen; Wang, Chuan-Kui

2013-09-01

Based on ab initio theory and nonequilibrium Green's function method, the effect of stretch or contraction on the rectification in diblock co-oligomer molecular diodes is investigated theoretically. Interestingly, an inversion of rectifying direction induced by stretching or contracting the molecular junctions, which is closely related to the number of the pyrimidinyl-phenyl units, is proposed. The analysis of the molecular projected self-consistent Hamiltonian and the evolution of the frontier molecular orbitals as well as transmission coefficients under external biases gives an inside view of the observed results. It reveals that the asymmetric molecular level shift and asymmetric evolution of orbital wave functions under biases are competitive mechanisms for rectification. The stretching or contracting induced inversion of the rectification is due to the conversion of the dominant mechanism. This work suggests a feasible technique to manipulate the rectification performance in molecular diodes by use of the mechanically controllable method.

Theoretical investigations of the optical spectra and g-shift in CsVX 3 ( X=Cl, Br, I)

NASA Astrophysics Data System (ADS)

Lei, Y.; He, W. S.; Zu, X. T.; Zhao, M. G.

2007-04-01

The paper presents a molecular orbital calculation of the optical spectra and g shift in CsVX 3 ( X=Cl, Br, I), in which the contribution due to the electrostatic parameter A0, the Trees correction, the spin-orbit coupling of the central transition metal ion and the ligand are included. In the present calculations, instead of the 10 parameters in the previous works, there are three fitting parameters because the appropriate double- ζ function of V is used. The calculated optical spectra and g shift agree well with the available experimental data. This indicates again that the double- ζ wave functions are the appropriate approximation in the calculation of the electronic structure properties. The results show that the contribution due to the 3s of the ligand and the conjunct action between the center metal ion and the ligand cannot been neglected.

Searching for Supersolidity in Ultracold Atomic Bose Condensates with Rashba Spin-Orbit Coupling

NASA Astrophysics Data System (ADS)

Liao, Renyuan

2018-04-01

We developed a functional integral formulation for the stripe phase of spinor Bose-Einstein condensates with Rashba spin-orbit coupling. The excitation spectrum is found to exhibit double gapless band structures, identified to be two Goldstone modes resulting from spontaneously broken internal gauge symmetry and translational invariance symmetry. The sound velocities display anisotropic behavior with the lower branch vanishing in the direction perpendicular to the stripe in the x -y plane. At the transition point between the plane-wave phase and the stripe phase, physical quantities such as fluctuation correction to the ground-state energy and quantum depletion of the condensates exhibit discontinuity, characteristic of the first-order phase transition. Despite strong quantum fluctuations induced by Rashba spin-orbit coupling, we show that the supersolid phase is stable against quantum depletion. Finally, we extend our formulation to finite temperatures to account for interactions between excitations.

Optimization of selected molecular orbitals in group basis sets.

PubMed

Ferenczy, György G; Adams, William H

2009-04-07

We derive a local basis equation which may be used to determine the orbitals of a group of electrons in a system when the orbitals of that group are represented by a group basis set, i.e., not the basis set one would normally use but a subset suited to a specific electronic group. The group orbitals determined by the local basis equation minimize the energy of a system when a group basis set is used and the orbitals of other groups are frozen. In contrast, under the constraint of a group basis set, the group orbitals satisfying the Huzinaga equation do not minimize the energy. In a test of the local basis equation on HCl, the group basis set included only 12 of the 21 functions in a basis set one might ordinarily use, but the calculated active orbital energies were within 0.001 hartree of the values obtained by solving the Hartree-Fock-Roothaan (HFR) equation using all 21 basis functions. The total energy found was just 0.003 hartree higher than the HFR value. The errors with the group basis set approximation to the Huzinaga equation were larger by over two orders of magnitude. Similar results were obtained for PCl(3) with the group basis approximation. Retaining more basis functions allows an even higher accuracy as shown by the perfect reproduction of the HFR energy of HCl with 16 out of 21 basis functions in the valence basis set. When the core basis set was also truncated then no additional error was introduced in the calculations performed for HCl with various basis sets. The same calculations with fixed core orbitals taken from isolated heavy atoms added a small error of about 10(-4) hartree. This offers a practical way to calculate wave functions with predetermined fixed core and reduced base valence orbitals at reduced computational costs. The local basis equation can also be used to combine the above approximations with the assignment of local basis sets to groups of localized valence molecular orbitals and to derive a priori localized orbitals. An appropriately chosen localization and basis set assignment allowed a reproduction of the energy of n-hexane with an error of 10(-5) hartree, while the energy difference between its two conformers was reproduced with a similar accuracy for several combinations of localizations and basis set assignments. These calculations include localized orbitals extending to 4-5 heavy atoms and thus they require to solve reduced dimension secular equations. The dimensions are not expected to increase with increasing system size and thus the local basis equation may find use in linear scaling electronic structure calculations.

Generation of Optical Vortices by Nonlinear Inverse Thomson Scattering at Arbitrary Angle Interactions

NASA Astrophysics Data System (ADS)

Taira, Yoshitaka; Katoh, Masahiro

2018-06-01

We theoretically verify that optical vortices carrying orbital angular momentum are generated in various astrophysical situations via nonlinear inverse Thomson scattering. Arbitrary angle collisions between relativistic electrons and circularly polarized strong electromagnetic waves are treated. We reveal that the higher harmonic components of scattered photons carry well-defined orbital angular momentum under a specific condition that the Lorentz factor of the electron is much larger than the field strength parameter of the electromagnetic wave. Our study indicates that optical vortices in a wide frequency range from radio waves to gamma-rays are naturally generated in environments where high-energy electrons interact with circularly polarized strong electromagnetic waves at various interaction angles. Optical vortices should be a new multi-messenger member carrying information concerning the physical circumstances of their sources, e.g., the magnetic and radiation fields. Moreover, their interactions with matter via their orbital angular momenta may play an important role in the evolution of matter in the universe.

A review of shock waves around aeroassisted orbital transfer vehicles

NASA Technical Reports Server (NTRS)

Park, C.

1986-01-01

Aeroassisted orbital transfer vehicles (AOTVs) are a proposed type of reusable spacecraft that would be used to transport cargoes from one earth-bound orbit to another. Such vehicles could be based on the proposed space station and used to transport commercial satellites from the space station to geostationary orbits or to polar orbits and return. During a mission, AOTVs would fly through earth's atmosphere, thus generating aerodynamic forces that could be used for decelerating the vehicles or changing their direction. AOTV research findings were concerned with the shock-wave-induced, high-temperature airflows that would be produced around these vehicles during atmospheric flight. Special emphasis was placed on the problems of: (1) the chemical physics of multitemperature, ionizing, nonequilibrium air flows, and (2) the dynamics of the flows in the base region of a blunt body with complex afterbody geometry.

A review of shock waves around aeroassisted orbital transfer vehicles

NASA Technical Reports Server (NTRS)

Park, C.

1985-01-01

Aeroassisted orbital transfer vehicles (AOTVs) are a proposed type of reusable spacecraft that would be used to transport cargoes from one Earth-bound orbit to another. Such vehicles could be based on the proposed space station and used to transport commercial satellites from the space station to geostationary orbits or to polar orbits and return. During a mission, AOTVs would fly through Earth's atmosphere, thus generating aerodynamic forces that could be used for decelerating the vehicles or changing their direction. AOTV research findings were concerned with the shock-wave-induced, high-temperature airflows that would be produced around these vehicles during atmospheric flight. Special emphasis was placed on the problems of: (1) the chemical physics of multitemperature, ionizing, nonequilibrium air flows, and (2) the dynamics of the flows in the base region of a blunt body with complex afterbody geometry.

Verification results for the Spectral Ocean Wave Model (SOWM) by means of significant wave height measurements made by the GEOS-3 spacecraft

NASA Technical Reports Server (NTRS)

Pierson, W. J.; Salfi, R. E.

1978-01-01

Significant wave heights estimated from the shape of the return pulse wave form of the altimeter on GEOS-3 for forty-four orbit segments obtained during 1975 and 1976 are compared with the significant wave heights specified by the spectral ocean wave model (SOWM), which is the presently operational numerical wave forecasting model at the Fleet Numerical Weather Central. Except for a number of orbit segments with poor agreement and larger errors, the SOWM specifications tended to be biased from 0.5 to 1.0 meters too low and to have RMS errors of 1.0 to 1.4 meters. The much fewer larger errors can be attributed to poor wind data for some parts of the Northern Hemisphere oceans. The bias can be attributed to the somewhat too light winds used to generate the waves in the model. Other sources of error are identified in the equatorial and trade wind areas.

sp-d Exchange Interactions in Wave Function Engineered Colloidal CdSe/Mn:CdS Hetero-Nanoplatelets.

PubMed

Muckel, Franziska; Delikanli, Savas; Hernández-Martínez, Pedro Ludwig; Priesner, Tamara; Lorenz, Severin; Ackermann, Julia; Sharma, Manoj; Demir, Hilmi Volkan; Bacher, Gerd

2018-03-14

In two-dimensional (2D) colloidal semiconductor nanoplatelets, which are atomically flat nanocrystals, the precise control of thickness and composition on the atomic scale allows for the synthesis of heterostructures with well-defined electron and hole wave function distributions. Introducing transition metal dopants with a monolayer precision enables tailored magnetic exchange interactions between dopants and band states. Here, we use the absorption based technique of magnetic circular dichroism (MCD) to directly prove the exchange coupling of magnetic dopants with the band charge carriers in hetero-nanoplatelets with CdSe core and manganese-doped CdS shell (CdSe/Mn:CdS). We show that the strength of both the electron as well as the hole exchange interactions with the dopants can be tuned by varying the nanoplatelets architecture with monolayer accuracy. As MCD is highly sensitive for excitonic resonances, excited level spectroscopy allows us to resolve and identify, in combination with wave function calculations, several excited state transitions including spin-orbit split-off excitonic contributions. Thus, our study not only demonstrates the possibility to expand the extraordinary physical properties of colloidal nanoplatelets toward magneto-optical functionality by transition metal doping but also provides an insight into the excited state electronic structure in this novel two-dimensional material.

Evolution of the orbitals Dy-4f in the DyB2 compound using the LDA, PBE approximations, and the PBE0 hybrid functional

NASA Astrophysics Data System (ADS)

Rasero Causil, Diego; Ortega López, César; Espitia Rico, Miguel

2018-04-01

Computational calculations of total energy based on density functional theory were used to investigate the structural, electronic, and magnetic properties of the DyB2 compounds in the hexagonal structure. The calculations were carried out by means of the full-potential linearized augmented plane wave (FP-LAPW) method, employing the computational Wien2k package. The local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the electron-electron interactions. Additionally, we used the functional hybrid PBE0 for a better description the electronic and magnetic properties, because the DyB2 compound is a strongly-correlated system. We found that the calculated lattice constant agrees well with the values reported theoretically and experimentally. The density of states (DOS) calculation shows that the compound exhibits a metallic behavior and has magnetic properties, with a total magnetic moment of 5.47 μ0/cell determined mainly by the 4f states of the rare earth elements. The functional PBE0 shows a strong localization of the Dy-4f orbitals.

Fundamentals of the orbit and response for TianQin

NASA Astrophysics Data System (ADS)

Hu, Xin-Chun; Li, Xiao-Hong; Wang, Yan; Feng, Wen-Fan; Zhou, Ming-Yue; Hu, Yi-Ming; Hu, Shou-Cun; Mei, Jian-Wei; Shao, Cheng-Gang

2018-05-01

TianQin is a space-based laser interferometric gravitational wave detector aimed at detecting gravitational waves at low frequencies (0.1 mHz–1 Hz). It is formed by three identical drag-free spacecrafts in an equilateral triangular constellation orbiting around the Earth. The distance between each pair of spacecrafts is approximately 1.7 × 105 ~km . The spacecrafts are interconnected by infrared laser beams forming up to three Michelson-type interferometers. The detailed mission design and the study of science objectives for the TianQin project depend crucially on the orbit and the response of the detector. In this paper, we provide the analytic expressions for the coordinates of the orbit for each spacecraft in the heliocentric-ecliptic coordinate system to the leading orders. This enables a sufficiently accurate study of science objectives and data analysis, and serves as a first step to further orbit design and optimization. We calculate the response of a single Michelson detector to plane gravitational waves in arbitrary waveform which is valid in the full range of the sensitive frequencies. It is then used to generate the more realistic sensitivity curve of TianQin. We apply this model on a reference white-dwarf binary as a proof of principle.

Titan and Triton: two large satellites with fine tectonic granulation

NASA Astrophysics Data System (ADS)

Kochemasov, G.

There is a strict relationship between orbital frequencies and tectonic granulations of celestial bodies: higher frequency - finer granules, lower frequency ,larger granules. These wave induced granules are a consequence of an interference of standing waves of 4 directions occurring in rotating celestial bodies due to their movements in non- round (elliptical, parabolic) orbits with periodically changing accelerations. These changing accelerations arouse in bodies warping inertia-gravity waves having a stationary character. A direct viewing of them now is possible due to excellent "Cassini SC" images of saturnian satellites. Ubiquity of these wave induced granules allowed to formulate the 3rd theorem of the wave planetary tectonics [1]: "Celestial bodies are granular". At first, this law was illustrated by a row of terrestrial planets starting from Sun: Solar photosphere orbiting the center of the solar system has the granule size πR/60, Mercury πR/16, Venus πR/6, Earth πR/4, Mars πR/2, asteroids πR/1. This granulation in Sun is known long ago as famous solar supergranulation with the characteristic size ˜30 000 km. At Earth it was observed with help of geological and deeper geophysical data as eight superstructures about 5000 km in diameter in a great planetary circle. But now one can observe them directly due to a "lucky" image of Earth from a distance 1 170 000 km (Image PIA04159 taken by MRO). Four large granules of Mars make its figure elongated ellipsoidal what was known long enough but not explained. Two waves long πR inscribed in the great circle must produce this oblong figure. One wave long 2πR in the great circle makes all asteroids oblong and convexo-concave. "Orbits make structures"- but satellites have two orbits in our solar system. This only means that to 2 main waves and corresponding to them granules one has to add 2 side waves and corresponding to them granules. The side waves are modulated (calculated) by division and multiplication of the higher orbital frequency by the lower one. The lower frequencies in the outer solar system are too small and produced by them granules are too large to be confined in a globe (Jupiter 3πR, Saturn 7.5πR, Uranus 21πR, Neptune 41πR, Pluto 62πR). The Voyager's images allowed to see smaller granules on Triton's surface corresponding to the satellite fast orbiting around Neptune (πR/248 ≈ 17 km). They are presented by uniform regularly spaced structures of such order forming the cantaloupe terrain (5 to 25 or on average ˜ 18 km across) and with some effort discernable on other terrains to the east of the cantaloupe and at the "polar cap" [2]. The Cassini's images allowed to see on Titan both modulated sizes of granules corresponding to 2 side frequencies of this satellite: 662 and 1 12 km in diameter. They are calculated by this way: orbiting Sun makes size 7.5πR (too large), orbiting Saturn πR/91 (˜88 km, they should be discovered in coming images); the modulations give size πR/12 or 670 km and πR/667 or 12 km [(1/91 x 7.5)πR and (1/91 : 7.5)πR]. Both 670 and 12 km sizes are discernable on Titan's radar image PIA08454. The first as roundish white and dark areas (these granules were discerned and calculated earlier on the Hubble image of Titan in pre-Cassini era [3]). The second size is produced by an intersection of regular wavings-ripples (erroneously interpreted as dunes) with spacing about 10-20 km covering mainly smooth dark parts of the satellite. References: [1] Kochemasov G.G.(1999) Theorems of wave planetary tectonics // Geophys. Res. Abstr. v.1, #3, p.700 [2] Smith B.A. et al. (1989) Science, v. 246, 1422-49. [3] Kochemasov G.G. (2000) Titan: frequency modulation of warping waves // Geophys. Res. Abstr., v. 2, (CD-ROM). 2

Gravitational waves from neutron star excitations in a binary inspiral

NASA Astrophysics Data System (ADS)

Parisi, Alessandro; Sturani, Riccardo

2018-02-01

In the context of a binary inspiral of mixed neutron star-black hole systems, we investigate the excitation of the neutron star oscillation modes by the orbital motion. We study generic eccentric orbits and show that tidal interaction can excite the f -mode oscillations of the star by computing the amount of energy and angular momentum deposited into the star by the orbital motion tidal forces via closed form analytic expressions. We study the f -mode oscillations of cold neutron stars using recent microscopic nuclear equations of state, and we compute their imprint into the emitted gravitational waves.

Persistent Charge-Density-Wave Order in Single-Layer TaSe2.

PubMed

Ryu, Hyejin; Chen, Yi; Kim, Heejung; Tsai, Hsin-Zon; Tang, Shujie; Jiang, Juan; Liou, Franklin; Kahn, Salman; Jia, Caihong; Omrani, Arash A; Shim, Ji Hoon; Hussain, Zahid; Shen, Zhi-Xun; Kim, Kyoo; Min, Byung Il; Hwang, Choongyu; Crommie, Michael F; Mo, Sung-Kwan

2018-02-14

We present the electronic characterization of single-layer 1H-TaSe 2 grown by molecular beam epitaxy using a combined angle-resolved photoemission spectroscopy, scanning tunneling microscopy/spectroscopy, and density functional theory calculations. We demonstrate that 3 × 3 charge-density-wave (CDW) order persists despite distinct changes in the low energy electronic structure highlighted by the reduction in the number of bands crossing the Fermi energy and the corresponding modification of Fermi surface topology. Enhanced spin-orbit coupling and lattice distortion in the single-layer play a crucial role in the formation of CDW order. Our findings provide a deeper understanding of the nature of CDW order in the two-dimensional limit.

Dynamic current-current susceptibility in three-dimensional Dirac and Weyl semimetals

NASA Astrophysics Data System (ADS)

Thakur, Anmol; Sadhukhan, Krishanu; Agarwal, Amit

2018-01-01

We study the linear response of doped three-dimensional Dirac and Weyl semimetals to vector potentials, by calculating the wave-vector- and frequency-dependent current-current response function analytically. The longitudinal part of the dynamic current-current response function is then used to study the plasmon dispersion and the optical conductivity. The transverse response in the static limit yields the orbital magnetic susceptibility. In a Weyl semimetal, along with the current-current response function, all these quantities are significantly impacted by the presence of parallel electric and magnetic fields (a finite E .B term) and can be used to experimentally explore the chiral anomaly.

Observations of a Unique Type of ULF Waves by Low-Latitude Space Technology Five Mission

NASA Technical Reports Server (NTRS)

Le, G.; Chi, P.; Strangeway, R. J.; Slavin, J. A.

2011-01-01

We report a unique type of ULF waves observed by low-altitude Space Technology 5 (ST-5) constellation mission. ST-5 is a three micro-satellite constellation deployed into a 300 x 4500 km, dawn-dusk, and sun synchronous polar orbit with 105.6deg inclination angle. Due to the Earth s rotation and the dipole tilt effect, the spacecraft s dawn-dusk orbit track can reach as low as subauroral latitudes during the course of a day. Whenever the spacecraft traverse across the dayside closed field line region at subauroral latitudes, they frequently observe strong transverse oscillations at 30-200 mHz, or in the Pc 2-3 frequency range. These Pc 2-3 waves appear as wave packets with durations in the order of 5-10 minutes. As the maximum separations of the ST-5 spacecraft are in the order of 10 minutes, the three ST-5 satellites often observe very similar wave packets, implying these wave oscillations occur in a localized region. The coordinated ground-based magnetic observations at the spacecraft footprints, however, do not see waves in the Pc 2-3 band; instead, the waves appear to be the common Pc 4-5 waves associated with field line resonances. We suggest that these unique Pc 2-3 waves seen by ST-5 are in fact the Doppler-shifted Pc 4-5 waves as a result of rapid traverse of the spacecraft across the resonant field lines azimuthally at low altitudes. The observations with the unique spacecraft dawn-disk orbits at proper altitudes and magnetic latitudes reveal the azimuthal characteristics of field-aligned resonances.

Observations of a Unique Type of ULF Waves by Low-Latitude Space Technology 5 Satellites

NASA Technical Reports Server (NTRS)

Le, G.; Chi, P. J.; Strangeway, R. J.; Slavin, J. A.

2011-01-01

We report a unique type of ULF waves observed by low-altitude Space Technology 5 (ST-5) constellation mission. ST-5 is a three micro-satellite constellation deployed into a 300 x 4500 km, dawn-dusk, and sun synchronous polar orbit with 105.6deg inclination angle. Due to the Earth s rotation and the dipole tilt effect, the spacecraft s dawn-dusk orbit track can reach as low as subauroral latitudes during the course of a day. Whenever the spacecraft traverse across the dayside closed field line region at subauroral latitudes, they frequently observe strong transverse oscillations at 30-200 mHz, or in the Pc 2-3 frequency range. These Pc 2-3 waves appear as wave packets with durations in the order of 5-10 minutes. As the maximum separations of the ST-5 spacecraft are in the order of 10 minutes, the three ST-5 satellites often observe very similar wave packets, implying these wave oscillations occur in a localized region. The coordinated ground-based magnetic observations at the spacecraft footprints, however, do not see waves in the Pc 2-3 band; instead, the waves appear to be the common Pc 4-5 waves associated with field line resonances. We suggest that this unique Pc 2-3 waves seen by ST-5 are in fact the Doppler-shifted Pc 4-5 waves as a result of rapid traverse of the spacecraft across the resonant field lines azimuthally at low altitudes. The observations with the unique spacecraft dawn-disk orbits at proper altitudes and magnetic latitudes reveal the azimuthal characteristics of field-aligned resonances.

Observations of a Unique Type of ULF Waves by Low-Latitude Space Technology 5 Mission

NASA Technical Reports Server (NTRS)

Le, Guan; Chi, P.; Strangeway, R. J.; Slavin, J. A.

2011-01-01

We report a unique type of ULF waves observed by low-altitude Space Technology 5 (ST-5) constellation mission. ST-5 is a three micro-satellite constellation deployed into a 300 x 4500 km, dawn-dusk, and sun synchronous polar orbit with 105.6 inclination angle. Due to the Earth's rotation and the dipole tilt effect, the spacecraft's dawn-dusk orbit track can reach as low as sub auroral latitudes during the course of a day. Whenever the spacecraft traverse across the dayside closed field line region at sub auroral latitudes, they frequently observe strong transverse oscillations at 30-200 mHz, or in the Pc 2-3 frequency range. These Pc 2-3 waves appear as wave packets with durations in the order of 5-10 minutes. As the maximum separations of the ST-5 spacecraft are in the order of 10 minutes, the three ST -5 satellites often observe very similar wave packets, implying these wave oscillations occur in a localized region. The coordinated ground-based magnetic observations at the spacecraft footprints, however, do not see waves in the Pc 2-3 band; instead, the waves appear to be the common Pc 4-5 waves associated with field line resonances. We suggest that these unique Pc 2-3 waves seen by ST-5 are in fact the Doppler-shifted Pc 4-5 waves as a result of rapid traverse of the spacecraft across the resonant field lines azimuthally at low altitudes. The observations with the unique spacecraft dawn-disk orbits at proper altitudes and magnetic latitudes reveal the azimuthal characteristics of field-aligned resonances.

Observations of a Unique Type of ULF Waves by Low-Latitude Space Technology 5 Mission

NASA Technical Reports Server (NTRS)

Le, G.; Chi, P.; Strangeway, R. J.; Slavin, J. A.

2010-01-01

We report a unique type of ULF waves observed by low-altitude Space Technology 5 (ST-5) constellation mission. ST-5 is a three micro-satellite constellation deployed into a 300 x 4500 km, dawn-dusk, and sun synchronous polar orbit with 105.6 degree inclination angle. Due to the Earth's rotation and the dipole tilt effect, the spacecraft's dawn-dusk orbit track can reach as low as subauroral latitudes during the course of a day. Whenever the spacecraft traverse across the dayside closed field line region at sub auroral latitudes, they frequently observe strong transverse oscillations at 30-200 mHz, or in the Pc 2-3 frequency range. These Pc 2-3 waves appear as wave packets with durations in the order of 5-10 minutes. As the maximum separations of the ST-5 spacecraft are in the order of 10 minutes, the three ST-5 satellites often observe very similar wave packets, implying these wave oscillations occur in a localized region. The coordinated ground-based magnetic observations at the spacecraft footprints, however, do not see waves in the Pc 2-3 band; instead, the waves appear to be the common Pc 4-5 waves associated with field line resonances. We suggest that these unique Pc 2-3 waves seen by ST-5 are in fact the Doppler-shifted Pc 4-5 waves as a result of rapid traverse of the spacecraft across the resonant field lines azimuthally at low altitudes. The observations with the unique spacecraft dawn-disk orbits at proper altitudes and magnetic latitudes reveal the azimuthal characteristics of field-aligned resonances.

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

PubMed Central

Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

2014-01-01

Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets. PMID:24526929

Orbital electron capture by the nucleus

NASA Technical Reports Server (NTRS)

Bambynek, W.; Behrens, H.; Chen, M. H.; Crasemann, B.; Fitzpatrick, M. L.; Ledingham, K. W. D.; Genz, H.; Mutterer, M.; Intemann, R. L.

1976-01-01

The theory of nuclear electron capture is reviewed in the light of current understanding of weak interactions. Experimental methods and results regarding capture probabilities, capture ratios, and EC/Beta(+) ratios are summarized. Radiative electron capture is discussed, including both theory and experiment. Atomic wave function overlap and electron exchange effects are covered, as are atomic transitions that accompany nuclear electron capture. Tables are provided to assist the reader in determining quantities of interest for specific cases.

Optical Jitter Effects on Target Detection and Tracking of Overhead Persistent Infrared Systems

DTIC Science & Technology

2015-12-01

infrared CdSe cadmium selenide DSP Defense Support Program FIR far-infrared FPA focal plane array Ge germanium GEO geostationary earth orbit...HBCRT High Energy Laser Beam Control Research Testbed HEL high energy laser HgCdTe mercury cadmium telluride IR infrared InSb indium antimonide...MOD model MTF modulation transfer function MWIR mid-wave infrared NIR near infrared OPIR overhead persistent infrared PbSe lead selenide

An initial ULF wave index derived from 2 years of Swarm observations

NASA Astrophysics Data System (ADS)

Papadimitriou, Constantinos; Balasis, Georgios; Daglis, Ioannis A.; Giannakis, Omiros

2018-03-01

The ongoing Swarm satellite mission provides an opportunity for better knowledge of the near-Earth electromagnetic environment. Herein, we use a new methodological approach for the detection and classification of ultra low-frequency (ULF) wave events observed by Swarm based on an existing time-frequency analysis (TFA) tool and utilizing a state-of-the-art high-resolution magnetic field model and Swarm Level 2 products (i.e., field-aligned currents - FACs - and the Ionospheric Bubble Index - IBI). We present maps of the dependence of ULF wave power with magnetic latitude and magnetic local time (MLT) as well as geographic latitude and longitude from the three satellites at their different locations in low-Earth orbit (LEO) for a period spanning 2 years after the constellation's final configuration. We show that the inclusion of the Swarm single-spacecraft FAC product in our analysis eliminates all the wave activity at high altitudes, which is physically unrealistic. Moreover, we derive a Swarm orbit-by-orbit Pc3 wave (20-100 MHz) index for the topside ionosphere and compare its values with the corresponding variations of solar wind variables and geomagnetic activity indices. This is the first attempt, to our knowledge, to derive a ULF wave index from LEO satellite data. The technique can be potentially used to define a new Level 2 product from the mission, the Swarm ULF wave index, which would be suitable for space weather applications.

Jahn-Teller transition in TiF3 investigated using density-functional theory

NASA Astrophysics Data System (ADS)

Perebeinos, Vasili; Vogt, Tom

2004-03-01

We use first-principles density-functional theory to calculate the electronic and magnetic properties of TiF3 using the full-potential-linearized augmented-plane-wave method. The local density approximation (LDA) predicts a fully saturated ferromagnetic metal and finds degenerate energy minima for high- and low-symmetry structures. The experimentally observed Jahn-Teller phase transition at Tc=370 K cannot be driven by the electron-phonon interaction alone, which is usually described accurately by the LDA. Electron correlations beyond the LDA are essential to lift the degeneracy of the singly occupied Ti t2g orbital. Although the on-site Coulomb correlations are important, the direction of the t2g-level splitting is determined by dipole-dipole interactions. The LDA+U functional predicts an aniferromagnetic insulator with an orbitally ordered ground state. The input parameters U=8.1 eV and J=0.9 eV for the Ti 3d orbital were found by varying the total charge on the TiF2-6 ion using the molecular NRLMOL code. We estimate the Heisenberg exchange constant for spin 1/2 on a cubic lattice to be approximately 24 K. The symmetry lowering energy in LDA+U is about 900 K per TiF3 formula unit.

Calculation of plasma dielectric response in inhomogeneous magnetic field near electron cyclotron resonance

NASA Astrophysics Data System (ADS)

Evstatiev, Evstati; Svidzinski, Vladimir; Spencer, Andy; Galkin, Sergei

2014-10-01

Full wave 3-D modeling of RF fields in hot magnetized nonuniform plasma requires calculation of nonlocal conductivity kernel describing the dielectric response of such plasma to the RF field. In many cases, the conductivity kernel is a localized function near the test point which significantly simplifies numerical solution of the full wave 3-D problem. Preliminary results of feasibility analysis of numerical calculation of the conductivity kernel in a 3-D hot nonuniform magnetized plasma in the electron cyclotron frequency range will be reported. This case is relevant to modeling of ECRH in ITER. The kernel is calculated by integrating the linearized Vlasov equation along the unperturbed particle's orbits. Particle's orbits in the nonuniform equilibrium magnetic field are calculated numerically by one of the Runge-Kutta methods. RF electric field is interpolated on a specified grid on which the conductivity kernel is discretized. The resulting integrals in the particle's initial velocity and time are then calculated numerically. Different optimization approaches of the integration are tested in this feasibility analysis. Work is supported by the U.S. DOE SBIR program.

Observation of Relativistic Electron Microbursts in Conjunction with Intense Radiation Belt Whistler-Mode Waves

NASA Technical Reports Server (NTRS)

Kersten, K.; Cattell, C. A.; Breneman, A.; Goetz, K.; Kellogg, P. J.; Wygant, J. R.; Wilson, L. B., III; Blake, J. B.; Looper, M. D.; Roth, I.

2011-01-01

We present multi-satellite observations of large amplitude radiation belt whistler-mode waves and relativistic electron precipitation. On separate occasions during the Wind petal orbits and STEREO phasing orbits, Wind and STEREO recorded intense whistler-mode waves in the outer nightside equatorial radiation belt with peak-to-peak amplitudes exceeding 300 mV/m. During these intervals of intense wave activity, SAMPEX recorded relativistic electron microbursts in near magnetic conjunction with Wind and STEREO. This evidence of microburst precipitation occurring at the same time and at nearly the same magnetic local time and L-shell with a bursty temporal structure similar to that of the observed large amplitude wave packets suggests a causal connection between the two phenomena. Simulation studies corroborate this idea, showing that nonlinear wave.particle interactions may result in rapid energization and scattering on timescales comparable to those of the impulsive relativistic electron precipitation.

Magnetoplasma sheath waves on a conducting tether in the ionosphere with applications to EMI propagation on large space structures

NASA Technical Reports Server (NTRS)

Balmain, K. G.; James, H. G.; Bantin, C. C.

1991-01-01

A recent space experiment confirmed sheath-wave propagation of a kilometer-long insulated wire in the ionosphere, oriented parallel to the Earth's magnetic field. This space tether experiment, Oedipus-A, showed a sheath-wave passband up to about 2 MHz and a phase velocity somewhat slower than the velocity of light in a vacuum, and also demonstrated both ease of wave excitation and low attenuation. The evidence suggests that, on any large structure in low Earth orbit, transient or continuous wave electromagnetic interference, once generated, could propagate over the structure via sheath waves, producing unwanted signal levels much higher than in the absence of the ambient plasma medium. Consequently, there is a need for a review of both electromagnetic interference/electromagnetic compatibility standards and ground test procedures as they apply to large structures in low Earth orbit.

Delay-induced wave instabilities in single-species reaction-diffusion systems

NASA Astrophysics Data System (ADS)

Otto, Andereas; Wang, Jian; Radons, Günter

2017-11-01

The Turing (wave) instability is only possible in reaction-diffusion systems with more than one (two) components. Motivated by the fact that a time delay increases the dimension of a system, we investigate the presence of diffusion-driven instabilities in single-species reaction-diffusion systems with delay. The stability of arbitrary one-component systems with a single discrete delay, with distributed delay, or with a variable delay is systematically analyzed. We show that a wave instability can appear from an equilibrium of single-species reaction-diffusion systems with fluctuating or distributed delay, which is not possible in similar systems with constant discrete delay or without delay. More precisely, we show by basic analytic arguments and by numerical simulations that fast asymmetric delay fluctuations or asymmetrically distributed delays can lead to wave instabilities in these systems. Examples, for the resulting traveling waves are shown for a Fisher-KPP equation with distributed delay in the reaction term. In addition, we have studied diffusion-induced instabilities from homogeneous periodic orbits in the same systems with variable delay, where the homogeneous periodic orbits are attracting resonant periodic solutions of the system without diffusion, i.e., periodic orbits of the Hutchinson equation with time-varying delay. If diffusion is introduced, standing waves can emerge whose temporal period is equal to the period of the variable delay.

A periodic table for black hole orbits

DOE Office of Scientific and Technical Information (OSTI.GOV)

Levin, Janna; Institute for Strings, Cosmology and Astroparticle Physics, Columbia University, New York, New York 10027; Perez-Giz, Gabe

2008-05-15

Understanding the dynamics around rotating black holes is imperative to the success of future gravitational wave observatories. Although integrable in principle, test-particle orbits in the Kerr spacetime can also be elaborate, and while they have been studied extensively, classifying their general properties has been a challenge. This is the first in a series of papers that adopts a dynamical systems approach to the study of Kerr orbits, beginning with equatorial orbits. We define a taxonomy of orbits that hinges on a correspondence between periodic orbits and rational numbers. The taxonomy defines the entire dynamics, including aperiodic motion, since every orbitmore » is in or near the periodic set. A remarkable implication of this periodic orbit taxonomy is that the simple precessing ellipse familiar from planetary orbits is not allowed in the strong-field regime. Instead, eccentric orbits trace out precessions of multileaf clovers in the final stages of inspiral. Furthermore, for any black hole, there is some point in the strong-field regime past which zoom-whirl behavior becomes unavoidable. Finally, we sketch the potential application of the taxonomy to problems of astrophysical interest, in particular its utility for computationally intensive gravitational wave calculations.« less

A statistical study of EMIC waves observed by Cluster. 1. Wave properties. EMIC Wave Properties

DOE PAGES

Allen, R. C.; Zhang, J. -C.; Kistler, L. M.; ...

2015-07-23

Electromagnetic ion cyclotron (EMIC) waves are an important mechanism for particle energization and losses inside the magnetosphere. In order to better understand the effects of these waves on particle dynamics, detailed information about the occurrence rate, wave power, ellipticity, normal angle, energy propagation angle distributions, and local plasma parameters are required. Previous statistical studies have used in situ observations to investigate the distribution of these parameters in the magnetic local time versus L-shell (MLT-L) frame within a limited magnetic latitude (MLAT) range. In our study, we present a statistical analysis of EMIC wave properties using 10 years (2001–2010) of datamore » from Cluster, totaling 25,431 min of wave activity. Due to the polar orbit of Cluster, we are able to investigate EMIC waves at all MLATs and MLTs. This allows us to further investigate the MLAT dependence of various wave properties inside different MLT sectors and further explore the effects of Shabansky orbits on EMIC wave generation and propagation. Thus, the statistical analysis is presented in two papers. OUr paper focuses on the wave occurrence distribution as well as the distribution of wave properties. The companion paper focuses on local plasma parameters during wave observations as well as wave generation proxies.« less

Analytically reduced form for the class of integrals containing multicenter products of 1s hydrogenic orbitals, Coulomb or Yukawa potentials, and plane waves

NASA Technical Reports Server (NTRS)

Straton, Jack C.

1989-01-01

The class of integrals containing the product of N 1s hydrogenic orbitals and M Coulomb or Yukawa potentials with m plane waves is investigated analytically. The results obtained by Straton (1989) are extended and generalized. It is shown that the dimensionality of the entire class can be reduced from 3m to M+N-1.

Skyhook gravitational-wave detector

NASA Astrophysics Data System (ADS)

Braginskii, V. B.; Thorne, K. S.

1985-08-01

A new and more sensitive type of earth-orbiting gravitational wave detector, called a 'skyhook', which would operate in the 10-100 mHz band, is proposed. The skyhook would consist of two masses, one on each end of a long thin cable with a spring at its center. As it orbits the earth, the cable wold be stretched radially by the earth's tidal gravitational field. Gravitational waves would pull the masses apart and push them together in an oscillatory fashion. Their motion would be transmitted to the spring by the cable, and a sensor would monitor the spring's resulting motion.

Atomic spectroscopy with twisted photons: Separation of M 1 -E 2 mixed multipoles

NASA Astrophysics Data System (ADS)

Afanasev, Andrei; Carlson, Carl E.; Solyanik, Maria

2018-02-01

We analyze atomic photoexcitation into the discrete states by twisted photons, or photons carrying extra orbital angular momentum along their direction of propagation. From the angular momentum and parity considerations, we are able to relate twisted-photon photoexcitation amplitudes to their plane-wave analogs, independently of the details of the atomic wave functions. We analyze the photoabsorption cross sections of mixed-multipolarity E 2 -M 1 transitions in ionized atoms and found fundamental differences coming from the photon topology. Our theoretical analysis demonstrates that it is possible to extract the relative transition rates of different multipolar contributions by measuring the photoexcitation rate as a function of the atom's position (or impact parameter) with respect to the optical vortex center. The proposed technique for separation of multipoles can be implemented if the target's atom position is resolved with subwavelength accuracy; for example, with Paul traps. Numerical examples are presented for Boron-like highly charged ions.

ELECTRONIC STRUCTURE FOR THE GROUND STATE OF T1H FROM RELATIVISTIC MULTICONFIGURATION SCF CALCULATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Christiansen, P.A.; Pitzer, K.S.

The dissociation curve for the ground state of TlH was computed using a relativistic {omega}-{omega} coupling formalism. The relativistic effects represented by the Dirac equation were introduced using effective potentials generated from atomic Dirac-Fock wave functions using a generalization of the improved effective potential formulation of Christiansen, Lee, and Pitzer. The multiconfiguration SCF treatment used is a generalization of the two-component molecular spinor formalism of Lee, Ermler, and Pitzer. Using a five configuration wave function we were able to obtain approximately 85% of the experimental dissociation energy. Our computations indicate that the bond is principally sigma in form, despite themore » large spin-orbit splitting in atomic thallium. Furthermore the bond appears to be slightly ionic (Tl{sup +}H{sup -}) with about 0.3 extra electron charge on the hydrogen.« less

Electronic structure for the ground state of TlH from relativistic multiconfiguration SCF calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Christiansen, P.A.; Pitzer, K.S.

The dissociation curve for the ground state of TlH was computed using a relativistic ..omega..--..omega.. coupling formalism. The relativistic effects represented by the Dirac equation were introduced using effective potentials generated from atomic Dirac--Fock wave functions using a generalization of the improved effective potential formulation of Christiansen, Lee, and Pitzer. The multiconfiguration SCF treatment used is a generalization of the two-component molecular spinor formalism of Lee, Ermler, and Pitzer. Using a five configuration wave function we were able to obtain approximately 85% of the experimental dissociation energy. Our computations indicate that the bond is principally sigma in form, despite themore » large spin--orbit splitting in atomic thallium. Furthermore the bond appears to be slightly ionic (Tl/sup +/H/sup -/) with about 0.3 extra electron charge on the hydrogen.« less

Anisotropic optical absorption induced by Rashba spin-orbit coupling in monolayer phosphorene

NASA Astrophysics Data System (ADS)

Li, Yuan; Li, Xin; Wan, Qi; Bai, R.; Wen, Z. C.

2018-04-01

We obtain the effective Hamiltonian of the phosphorene including the effect of Rashba spin-orbit coupling in the frame work of the low-energy theory. The spin-splitting energy bands show an anisotropy feature for the wave vectors along kx and ky directions, where kx orients to ΓX direction in the k space. We numerically study the optical absorption of the electrons for different wave vectors with Rashba spin-orbit coupling. We find that the spin-flip transition from the valence band to the conduction band induced by the circular polarized light closes to zero with increasing the x-component wave vector when ky equals to zero, while it can be significantly increased to a large value when ky gets a small value. When the wave vector varies along the ky direction, the spin-flip transition can also increase to a large value, however, which shows an anisotropy feature for the optical absorption. Especially, the spin-conserved transitions keep unchanged and have similar varying trends for different wave vectors. This phenomenon provides a novel route for the manipulation of the spin-dependent property of the fermions in the monolayer phosphorene.

Theory of superconductivity in a three-orbital model of Sr2RuO4

NASA Astrophysics Data System (ADS)

Wang, Q. H.; Platt, C.; Yang, Y.; Honerkamp, C.; Zhang, F. C.; Hanke, W.; Rice, T. M.; Thomale, R.

2013-10-01

In conventional and high transition temperature copper oxide and iron pnictide superconductors, the Cooper pairs all have even parity. As a rare exception, Sr2RuO4 is the first prime candidate for topological chiral p-wave superconductivity, which has time-reversal breaking odd-parity Cooper pairs known to exist before only in the neutral superfluid 3He. However, there are several key unresolved issues hampering the microscopic description of the unconventional superconductivity. Spin fluctuations at both large and small wave vectors are present in experiments, but how they arise and drive superconductivity is not yet clear. Spontaneous edge current is expected but not observed conclusively. Specific experiments point to highly band- and/or momentum-dependent energy gaps for quasiparticle excitations in the superconducting state. Here, by comprehensive functional renormalization group calculations with all relevant bands, we disentangle the various competing possibilities. In particular, we show the small wave vector spin fluctuations, driven by a single two-dimensional band, trigger p-wave superconductivity with quasi-nodal energy gaps.

"Geometric" planetology and origin of the Moon

NASA Astrophysics Data System (ADS)

Kochemasov, Gennady G.

2010-05-01

The comparative wave planetology [1 & othres] demonstrates graphically its main conceptual point: orbits make structures. The structures are produced by a warping action of stationary waves induced in bodies by non-circular orbits with periodically changing bodies' accelerations. A geometric model of tectonic granulation of planets is a schematic row of even circles adorned with granules radius of which increases in direction from Sun to the outer planets. It was shown that the granule radii are inversely proportional to the orbital frequencies of planets. Thus, there is a following row of these radii: Mercury πR/16, Venus πR/6, Earth πR/4, Mars πR/2, asteroids πR/1. It was also shown that these radii well correlate with planetary surface "ruggedness". This observation led to a conception of the "relief-forming potential of planets"[2]. So, this potential is rather weak in Mercury and Venus, rather high in Mars and intermediate in Earth. Certainly, orbital eccentricities were even higher at the earlier period of planet formation, at debris zones of their accretion causing scattering debris material. This scattering was small at Mercury' and Venus' zones, large at the Mars' zone and intermediate at the Earth's zone. Consequently, gravity kept debris in the first zones, allowed them escape in the martian zone, and allowed to have separated debris sub zone in the vicinity of the Earth's zone or around not fully consolidated (accreted) Earth. Rejecting the giant impact hypotheses of Moon formation as contradicting the fact of the ubiquitous wave induced tectonic dichotomy of celestial bodies (Theorem1 [3]) one should concentrate at hypotheses dealing with formation of the satellite from primordial debris in a near-Earth heliocentric orbit or in a circumterrestrial orbit from debris wave separated from the Earth' zone of accretion. Wave scattering of primordial material from an accretion zone or from a not fully accreted (consolidated) body is a normal process traces of which one observes now in presence of satellites around all planets except Venus and Mercury (both have smallest wave induced granula sizes: R/6 and R/16, correspondingly). So, Venus during its formation was not able to throw away enough solids to form a satellite (but degassing was important, nearly complete and the huge atmosphere is there). Earth with the larger amplitude of its granula forming waves produced enough solids to make a satellite (during a pre-planet stage from accretion debris or during earlier stages of debris accretion into a body). Mars with still larger granula forming waves (granula size R/2) threw away a lot of material but its small gravity now keeps only two small satellites. The martian body itself warped by huge waves lost a lot of its mass and is semi-destructed. In the asteroid belt still larger wave (granula size R/1, and in the 1:1 resonance with the fundamental wave !) scattered away almost all primary mass of material and there was no chance to gather any decent planetary body. In the outer Solar system large planets with important gravities keep "exuberant" satellite systems and debris rings. The wave comparative planetology, thus, introducing the conception of warping structurizing waves, is not surprised by the Moon appearance. What is needed, just to recognize a special position of Earth in the planetary sequence determining its orbital frequency and thus a size of its tectonic granulation. References: [1] Kochemasov, G.G. (1992) Concerted wave supergranulation of the solar system bodies // 16th Russian-American microsymposium on planetology, Abstracts, Moscow, Vernadsky Inst. (GEOKHI), p. 36-37. [2] Kochemasov G.G. (2009) New Concepts in Global Tectonics Newsletter, # 51, 58-61. [3] Kochemasov G. (1999) Geophys. Res. Abstr., V.1, #3, 700.

Spiral Transformation for High-Resolution and Efficient Sorting of Optical Vortex Modes.

PubMed

Wen, Yuanhui; Chremmos, Ioannis; Chen, Yujie; Zhu, Jiangbo; Zhang, Yanfeng; Yu, Siyuan

2018-05-11

Mode sorting is an essential function for optical multiplexing systems that exploit the orthogonality of the orbital angular momentum mode space. The familiar log-polar optical transformation provides a simple yet efficient approach whose resolution is, however, restricted by a considerable overlap between adjacent modes resulting from the limited excursion of the phase along a complete circle around the optical vortex axis. We propose and experimentally verify a new optical transformation that maps spirals (instead of concentric circles) to parallel lines. As the phase excursion along a spiral in the wave front of an optical vortex is theoretically unlimited, this new optical transformation can separate orbital angular momentum modes with superior resolution while maintaining unity efficiency.

Spiral Transformation for High-Resolution and Efficient Sorting of Optical Vortex Modes

NASA Astrophysics Data System (ADS)

Wen, Yuanhui; Chremmos, Ioannis; Chen, Yujie; Zhu, Jiangbo; Zhang, Yanfeng; Yu, Siyuan

2018-05-01

Mode sorting is an essential function for optical multiplexing systems that exploit the orthogonality of the orbital angular momentum mode space. The familiar log-polar optical transformation provides a simple yet efficient approach whose resolution is, however, restricted by a considerable overlap between adjacent modes resulting from the limited excursion of the phase along a complete circle around the optical vortex axis. We propose and experimentally verify a new optical transformation that maps spirals (instead of concentric circles) to parallel lines. As the phase excursion along a spiral in the wave front of an optical vortex is theoretically unlimited, this new optical transformation can separate orbital angular momentum modes with superior resolution while maintaining unity efficiency.

Intermediate-band photosensitive device with quantum dots having tunneling barrier embedded in organic matrix

DOEpatents

Forrest, Stephen R.

2008-08-19

A plurality of quantum dots each have a shell. The quantum dots are embedded in an organic matrix. At least the quantum dots and the organic matrix are photoconductive semiconductors. The shell of each quantum dot is arranged as a tunneling barrier to require a charge carrier (an electron or a hole) at a base of the tunneling barrier in the organic matrix to perform quantum mechanical tunneling to reach the respective quantum dot. A first quantum state in each quantum dot is between a lowest unoccupied molecular orbital (LUMO) and a highest occupied molecular orbital (HOMO) of the organic matrix. Wave functions of the first quantum state of the plurality of quantum dots may overlap to form an intermediate band.

Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Filippi, Claudia, E-mail: c.filippi@utwente.nl; Assaraf, Roland, E-mail: assaraf@lct.jussieu.fr; Moroni, Saverio, E-mail: moroni@democritos.it

2016-05-21

We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the occupied and virtual orbitals, we obtain an efficiency equivalent to algorithmic differentiation in the computation of the interatomic forces and the optimization of the orbital parameters. Furthermore, for a large multi-determinant expansion, the significant computational gain afforded by a recently introduced table method is here extended to the local value of any one-body operator and to its derivatives, inmore » both all-electron and pseudopotential calculations.« less

Spin and pseudospin symmetric Dirac particles in the field of Tietz—Hua potential including Coulomb tensor interaction

NASA Astrophysics Data System (ADS)

Sameer, M. Ikhdair; Majid, Hamzavi

2013-09-01

Approximate analytical solutions of the Dirac equation for Tietz—Hua (TH) potential including Coulomb-like tensor (CLT) potential with arbitrary spin—orbit quantum number κ are obtained within the Pekeris approximation scheme to deal with the spin—orbit coupling terms κ(κ ± 1)r-2. Under the exact spin and pseudospin symmetric limitation, bound state energy eigenvalues and associated unnormalized two-component wave functions of the Dirac particle in the field of both attractive and repulsive TH potential with tensor potential are found using the parametric Nikiforov—Uvarov (NU) method. The cases of the Morse oscillator with tensor potential, the generalized Morse oscillator with tensor potential, and the non-relativistic limits have been investigated.

Spin-orbit coupling in GaN/AlGaN wurtzite quantum wells

NASA Astrophysics Data System (ADS)

Penteado, Poliana H.; Fu, J. Y.; Bernardes, Esmerindo; Egues, J. Carlos

2012-02-01

We investigate the spin-orbit coupling for electrons in wurtzite quantum wells with two subbands [1]. By folding down the 8x8 Kane model, accounting for the s-pz orbital mixing [2, 3] absent in zincblende structures, we derive an effective 2x2 Hamiltonian for the conduction electrons. In this derivation we consider the renormalization of the spinor component of the conduction band wave function, which is crucial to properly obtain the corresponding spin-orbit couplings. In addition to the Rashba-type term arising from the bulk inversion asymmetry of the wurtzite lattice, we obtain the usual linear in momentum Rashba term induced by the structural inversion asymmetry of the well and; interestingly, we also find a new Rashba-like contribution. The spin-orbit coupling parameters are obtained via a self-consistent calculation. For completeness, the Dresselhaus term is also included in our calculation. [4pt] [1] Rafael S. Calsaverini, Esmerindo Bernardes, J. Carlos Egues, and Daniel Loss, Phys. Rev. B 78, 155313 (2008). [0pt] [2] L. C. Lew Yan Voon, M. Willatzen, and M. Cardona, Phys. Rev. B 53, 10703 (1996). [0pt] [3] J. Y. Fu and M. W. Wu, J. Appl. Phys 104, 093712 (2008).

Weakly and strongly coupled Belousov-Zhabotinsky patterns.

PubMed

Weiss, Stephan; Deegan, Robert D

2017-02-01

We investigate experimentally and numerically the synchronization of two-dimensional spiral wave patterns in the Belousov-Zhabotinsky reaction due to point-to-point coupling of two separate domains. Different synchronization modalities appear depending on the coupling strength and the initial patterns in each domain. The behavior as a function of the coupling strength falls into two qualitatively different regimes. The weakly coupled regime is characterized by inter-domain interactions that distorted but do not break wave fronts. Under weak coupling, spiral cores are pushed around by wave fronts in the other domain, resulting in an effective interaction between cores in opposite domains. In the case where each domain initially contains a single spiral, the cores form a bound pair and orbit each other at quantized distances. When the starting patterns consist of multiple randomly positioned spiral cores, the number of cores decreases with time until all that remains are a few cores that are synchronized with a partner in the other domain. The strongly coupled regime is characterized by interdomain interactions that break wave fronts. As a result, the wave patterns in both domains become identical.

Weakly and strongly coupled Belousov-Zhabotinsky patterns

NASA Astrophysics Data System (ADS)

Weiss, Stephan; Deegan, Robert D.

2017-02-01

We investigate experimentally and numerically the synchronization of two-dimensional spiral wave patterns in the Belousov-Zhabotinsky reaction due to point-to-point coupling of two separate domains. Different synchronization modalities appear depending on the coupling strength and the initial patterns in each domain. The behavior as a function of the coupling strength falls into two qualitatively different regimes. The weakly coupled regime is characterized by inter-domain interactions that distorted but do not break wave fronts. Under weak coupling, spiral cores are pushed around by wave fronts in the other domain, resulting in an effective interaction between cores in opposite domains. In the case where each domain initially contains a single spiral, the cores form a bound pair and orbit each other at quantized distances. When the starting patterns consist of multiple randomly positioned spiral cores, the number of cores decreases with time until all that remains are a few cores that are synchronized with a partner in the other domain. The strongly coupled regime is characterized by interdomain interactions that break wave fronts. As a result, the wave patterns in both domains become identical.

A projection-free method for representing plane-wave DFT results in an atom-centered basis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dunnington, Benjamin D.; Schmidt, J. R., E-mail: schmidt@chem.wisc.edu

2015-09-14

Plane wave density functional theory (DFT) is a powerful tool for gaining accurate, atomic level insight into bulk and surface structures. Yet, the delocalized nature of the plane wave basis set hinders the application of many powerful post-computation analysis approaches, many of which rely on localized atom-centered basis sets. Traditionally, this gap has been bridged via projection-based techniques from a plane wave to atom-centered basis. We instead propose an alternative projection-free approach utilizing direct calculation of matrix elements of the converged plane wave DFT Hamiltonian in an atom-centered basis. This projection-free approach yields a number of compelling advantages, including strictmore » orthonormality of the resulting bands without artificial band mixing and access to the Hamiltonian matrix elements, while faithfully preserving the underlying DFT band structure. The resulting atomic orbital representation of the Kohn-Sham wavefunction and Hamiltonian provides a gateway to a wide variety of analysis approaches. We demonstrate the utility of the approach for a diverse set of chemical systems and example analysis approaches.« less

Detector-level spectral characterization of the Suomi National Polar-orbiting Partnership Visible Infrared Imaging Radiometer Suite long-wave infrared bands M15 and M16.

PubMed

Padula, Francis; Cao, Changyong

2015-06-01

The Suomi National Polar-orbiting Partnership (S-NPP) Visible Infrared Imaging Radiometer Suite (VIIRS) sensor data record (SDR) product achieved validated maturity status in March 2014 after roughly two years of on-orbit characterization (S-NPP spacecraft launched on 28 October 2011). During post-launch analysis the VIIRS Sea Surface Temperature (SST) Environmental Data Record (EDR) team observed an anomalous striping pattern in the daytime SST data. Daytime SST retrievals use the two VIIRS long-wave infrared bands: M15 (10.7 μm) and M16 (11.8 μm). To assess possible root causes due to detector-level spectral response function (SRF) effects, a study was conducted to compare the radiometric response of the detector-level and operational-band averaged SRFs of VIIRS bands M15 and M16. The study used simulated hyperspectral blackbody radiance data and clear-sky ocean hyperspectral radiances under different atmospheric conditions. It was concluded that the SST product is likely impacted by small differences in detector-level SRFs and that if users require optimal radiometric performance, detector-level processing is recommended for both SDR and EDR products. Future work should investigate potential SDR product improvements through detector-level processing in support of the generation of Suomi NPP VIIRS climate quality SDRs.

An electron momentum spectroscopy and density functional theory study of the outer valence electronic structure of stella-2,6-dione

NASA Astrophysics Data System (ADS)

Nixon, K. L.; Wang, F.; Campbell, L.; Maddern, T.; Winkler, D.; Gleiter, R.; Loeb, P.; Weigold, E.; Brunger, M. J.

2003-07-01

We report on the first electron momentum spectroscopy (EMS) study into the outer valence electronic structure of the ground electronic state for the organic molecule stella-2,6-dione (C8H8O2). Experimentally measured binding-energy spectra are compared against a He(Ialpha) photoelectron spectroscopy result, while our derived momentum distributions (MDs) are compared against corresponding results from the plane wave impulse approximation (PWIA) level calculations. These computations employed density functional theory (DFT) basis states at the triple zeta valence polarization (TZVP) level, with a range of exchange-correlation (XC) functionals. A detailed comparison between the experimental and PWIA DFT-XC/TZVP calculated MDs enabled us to evaluate the accuracy of the various functionals, the Becke-Perdew (BP) XC functional being found to provide the most accurate description here. The importance of the through-bond interaction to the molecular orbitals (MOs) of stella-2,6-dione is demonstrated using the orbital imaging capability of EMS. Finally we show that the molecular geometry of this molecule, as derived from BP/TZVP, is in quite good agreement with corresponding independent experimental data.

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.

PubMed

Gagliardi, Laura; Truhlar, Donald G; Li Manni, Giovanni; Carlson, Rebecca K; Hoyer, Chad E; Bao, Junwei Lucas

2017-01-17

The electronic energy of a system provides the Born-Oppenheimer potential energy for internuclear motion and thus determines molecular structure and spectra, bond energies, conformational energies, reaction barrier heights, and vibrational frequencies. The development of more efficient and more accurate ways to calculate the electronic energy of systems with inherently multiconfigurational electronic structure is essential for many applications, including transition metal and actinide chemistry, systems with partially broken bonds, many transition states, and most electronically excited states. Inherently multiconfigurational systems are called strongly correlated systems or multireference systems, where the latter name refers to the need for using more than one ("multiple") configuration state function to provide a good zero-order reference wave function. This Account describes multiconfiguration pair-density functional theory (MC-PDFT), which was developed as a way to combine the advantages of wave function theory (WFT) and density functional theory (DFT) to provide a better treatment of strongly correlated systems. First we review background material: the widely used Kohn-Sham DFT (which uses only a single Slater determinant as reference wave function), multiconfiguration WFT methods that treat inherently multiconfigurational systems based on an active space, and previous attempts to combine multiconfiguration WFT with DFT. Then we review the formulation of MC-PDFT. It is a generalization of Kohn-Sham DFT in that the electron kinetic energy and classical electrostatic energy are calculated from a reference wave function, while the rest of the energy is obtained from a density functional. However, there are two main differences with respent to Kohn-Sham DFT: (i) The reference wave function is multiconfigurational rather than being a single Slater determinant. (ii) The density functional is a function of the total density and the on-top pair density rather than being a function of the spin-up and spin-down densities. In work carried out so far, the multiconfigurational wave function is a multiconfiguration self-consistent-field wave function. The new formulation has the advantage that the reference wave function has the correct spatial and spin symmetry and can describe bond dissociation (of both single and multiple bonds) and electronic excitations in a formally and physically correct way. We then review the formulation of density functionals in terms of the on-top pair density. Finally we review successful applications of the theory to bond energies and bond dissociation potential energy curves of main-group and transition metal bonds, to barrier heights (including pericyclic reactions), to proton affinities, to the hydrogen bond energy of water dimer, to ground- and excited-state charge transfer, to valence and Rydberg excitations of molecules, and to singlet-triplet splittings of radicals. We find that that MC-PDFT can give accurate results not only with complete-active-space multiconfiguration wave functions but also with generalized-active-space multiconfiguration wave functions, which are practical for larger numbers of active electrons and active orbitals than are complete-active-space wave functions. The separated-pair approximation, which is a special case of generalized active space self-consistent-field theory, is especially promising. MC-PDFT, because it requires much less computer time and storage than pure WFT methods, has the potential to open larger and more complex strongly correlated systems to accurate simulation.

The fractal geometry of Hartree-Fock

NASA Astrophysics Data System (ADS)

Theel, Friethjof; Karamatskou, Antonia; Santra, Robin

2017-12-01

The Hartree-Fock method is an important approximation for the ground-state electronic wave function of atoms and molecules so that its usage is widespread in computational chemistry and physics. The Hartree-Fock method is an iterative procedure in which the electronic wave functions of the occupied orbitals are determined. The set of functions found in one step builds the basis for the next iteration step. In this work, we interpret the Hartree-Fock method as a dynamical system since dynamical systems are iterations where iteration steps represent the time development of the system, as encountered in the theory of fractals. The focus is put on the convergence behavior of the dynamical system as a function of a suitable control parameter. In our case, a complex parameter λ controls the strength of the electron-electron interaction. An investigation of the convergence behavior depending on the parameter λ is performed for helium, neon, and argon. We observe fractal structures in the complex λ-plane, which resemble the well-known Mandelbrot set, determine their fractal dimension, and find that with increasing nuclear charge, the fragmentation increases as well.

Shuttle S-band communications technical concepts

NASA Technical Reports Server (NTRS)

Seyl, J. W.; Seibert, W. W.; Porter, J. A.; Eggers, D. S.; Novosad, S. W.; Vang, H. A.; Lenett, S. D.; Lewton, W. A.; Pawlowski, J. F.

1985-01-01

Using the S-band communications system, shuttle orbiter can communicate directly with the Earth via the Ground Spaceflight Tracking and Data Network (GSTDN) or via the Tracking and Data Relay Satellite System (TDRSS). The S-band frequencies provide the primary links for direct Earth and TDRSS communications during all launch and entry/landing phases of shuttle missions. On orbit, S-band links are used when TDRSS Ku-band is not available, when conditions require orbiter attitudes unfavorable to Ku-band communications, or when the payload bay doors are closed. the S-band communications functional requirements, the orbiter hardware configuration, and the NASA S-band communications network are described. The requirements and implementation concepts which resulted in techniques for shuttle S-band hardware development discussed include: (1) digital voice delta modulation; (2) convolutional coding/Viterbi decoding; (3) critical modulation index for phase modulation using a Costas loop (phase-shift keying) receiver; (4) optimum digital data modulation parameters for continuous-wave frequency modulation; (5) intermodulation effects of subcarrier ranging and time-division multiplexing data channels; (6) radiofrequency coverage; and (7) despreading techniques under poor signal-to-noise conditions. Channel performance is reviewed.

Unified concept of effective one component plasma for hot dense plasmas

DOE PAGES

Clerouin, Jean; Arnault, Philippe; Ticknor, Christopher; ...

2016-03-17

Orbital-free molecular dynamics simulations are used to benchmark two popular models for hot dense plasmas: the one component plasma (OCP) and the Yukawa model. A unified concept emerges where an effective OCP (EOCP) is constructed from the short-range structure of the plasma. An unambiguous ionization and the screening length can be defined and used for a Yukawa system, which reproduces the long-range structure with finite compressibility. Similarly, the dispersion relation of longitudinal waves is consistent with the screened model at vanishing wave number but merges with the OCP at high wave number. Additionally, the EOCP reproduces the overall relaxation timemore » scales of the correlation functions associated with ionic motion. Lastly, in the hot dense regime, this unified concept of EOCP can be fruitfully applied to deduce properties such as the equation of state, ionic transport coefficients, and the ion feature in x-ray Thomson scattering experiments.« less

Search for gravitational waves from binary black hole inspiral, merger, and ringdown in LIGO-Virgo data from 2009-2010

NASA Astrophysics Data System (ADS)

Aasi, J.; Abadie, J.; Abbott, B. P.; Abbott, R.; Abbott, T. D.; Abernathy, M.; Accadia, T.; Acernese, F.; Adams, C.; Adams, T.; Addesso, P.; Adhikari, R.; Affeldt, C.; Agathos, M.; Agatsuma, K.; Ajith, P.; Allen, B.; Allocca, A.; Amador Ceron, E.; Amariutei, D.; Anderson, S. B.; Anderson, W. G.; Arai, K.; Araya, M. C.; Ast, S.; Aston, S. M.; Astone, P.; Atkinson, D.; Aufmuth, P.; Aulbert, C.; Aylott, B. E.; Babak, S.; Baker, P.; Ballardin, G.; Ballmer, S.; Bao, Y.; Barayoga, J. C. B.; Barker, D.; Barone, F.; Barr, B.; Barsotti, L.; Barsuglia, M.; Barton, M. A.; Bartos, I.; Bassiri, R.; Bastarrika, M.; Basti, A.; Batch, J.; Bauchrowitz, J.; Bauer, Th. S.; Bebronne, M.; Beck, D.; Behnke, B.; Bejger, M.; Beker, M. G.; Bell, A. S.; Bell, C.; Belopolski, I.; Benacquista, M.; Berliner, J. M.; Bertolini, A.; Betzwieser, J.; Beveridge, N.; Beyersdorf, P. T.; Bhadbade, T.; Bilenko, I. A.; Billingsley, G.; Birch, J.; Biswas, R.; Bitossi, M.; Bizouard, M. A.; Black, E.; Blackburn, J. K.; Blackburn, L.; Blair, D.; Bland, B.; Blom, M.; Bock, O.; Bodiya, T. P.; Bogan, C.; Bond, C.; Bondarescu, R.; Bondu, F.; Bonelli, L.; Bonnand, R.; Bork, R.; Born, M.; Boschi, V.; Bose, S.; Bosi, L.; Bouhou, B.; Braccini, S.; Bradaschia, C.; Brady, P. R.; Braginsky, V. B.; Branchesi, M.; Brau, J. E.; Breyer, J.; Briant, T.; Bridges, D. O.; Brillet, A.; Brinkmann, M.; Brisson, V.; Britzger, M.; Brooks, A. F.; Brown, D. A.; Bulik, T.; Bulten, H. J.; Buonanno, A.; Burguet-Castell, J.; Buskulic, D.; Buy, C.; Byer, R. L.; Cadonati, L.; Cagnoli, G.; Calloni, E.; Camp, J. B.; Campsie, P.; Cannon, K.; Canuel, B.; Cao, J.; Capano, C. D.; Carbognani, F.; Carbone, L.; Caride, S.; Caudill, S.; Cavaglià, M.; Cavalier, F.; Cavalieri, R.; Cella, G.; Cepeda, C.; Cesarini, E.; Chalermsongsak, T.; Charlton, P.; Chassande-Mottin, E.; Chen, W.; Chen, X.; Chen, Y.; Chincarini, A.; Chiummo, A.; Cho, H. S.; Chow, J.; Christensen, N.; Chua, S. S. Y.; Chung, C. T. Y.; Chung, S.; Ciani, G.; Clara, F.; Clark, D. E.; Clark, J. A.; Clayton, J. H.; Cleva, F.; Coccia, E.; Cohadon, P.-F.; Colacino, C. N.; Colla, A.; Colombini, M.; Conte, A.; Conte, R.; Cook, D.; Corbitt, T. R.; Cordier, M.; Cornish, N.; Corsi, A.; Costa, C. A.; Coughlin, M.; Coulon, J.-P.; Couvares, P.; Coward, D. M.; Cowart, M.; Coyne, D. C.; Creighton, J. D. E.; Creighton, T. D.; Cruise, A. M.; Cumming, A.; Cunningham, L.; Cuoco, E.; Cutler, R. M.; Dahl, K.; Damjanic, M.; Danilishin, S. L.; D'Antonio, S.; Danzmann, K.; Dattilo, V.; Daudert, B.; Daveloza, H.; Davier, M.; Daw, E. J.; Day, R.; Dayanga, T.; De Rosa, R.; DeBra, D.; Debreczeni, G.; Degallaix, J.; Del Pozzo, W.; Dent, T.; Dergachev, V.; DeRosa, R.; Dhurandhar, S.; Di Fiore, L.; Di Lieto, A.; Di Palma, I.; Di Paolo Emilio, M.; Di Virgilio, A.; Díaz, M.; Dietz, A.; Donovan, F.; Dooley, K. L.; Doravari, S.; Dorsher, S.; Drago, M.; Drever, R. W. P.; Driggers, J. C.; Du, Z.; Dumas, J.-C.; Dwyer, S.; Eberle, T.; Edgar, M.; Edwards, M.; Effler, A.; Ehrens, P.; Endrőczi, G.; Engel, R.; Etzel, T.; Evans, K.; Evans, M.; Evans, T.; Factourovich, M.; Fafone, V.; Fairhurst, S.; Farr, B. F.; Favata, M.; Fazi, D.; Fehrmann, H.; Feldbaum, D.; Ferrante, I.; Ferrini, F.; Fidecaro, F.; Finn, L. S.; Fiori, I.; Fisher, R. P.; Flaminio, R.; Foley, S.; Forsi, E.; Forte, L. A.; Fotopoulos, N.; Fournier, J.-D.; Franc, J.; Franco, S.; Frasca, S.; Frasconi, F.; Frede, M.; Frei, M. A.; Frei, Z.; Freise, A.; Frey, R.; Fricke, T. T.; Friedrich, D.; Fritschel, P.; Frolov, V. V.; Fujimoto, M.-K.; Fulda, P. J.; Fyffe, M.; Gair, J.; Galimberti, M.; Gammaitoni, L.; Garcia, J.; Garufi, F.; Gáspár, M. E.; Gelencser, G.; Gemme, G.; Genin, E.; Gennai, A.; Gergely, L. Á.; Ghosh, S.; Giaime, J. A.; Giampanis, S.; Giardina, K. D.; Giazotto, A.; Gil-Casanova, S.; Gill, C.; Gleason, J.; Goetz, E.; González, G.; Gorodetsky, M. L.; Goßler, S.; Gouaty, R.; Graef, C.; Graff, P. B.; Granata, M.; Grant, A.; Gray, C.; Greenhalgh, R. J. S.; Gretarsson, A. M.; Griffo, C.; Grote, H.; Grover, K.; Grunewald, S.; Guidi, G. M.; Guido, C.; Gupta, R.; Gustafson, E. K.; Gustafson, R.; Hallam, J. M.; Hammer, D.; Hammond, G.; Hanks, J.; Hanna, C.; Hanson, J.; Harms, J.; Harry, G. M.; Harry, I. W.; Harstad, E. D.; Hartman, M. T.; Haughian, K.; Hayama, K.; Hayau, J.-F.; Heefner, J.; Heidmann, A.; Heintze, M. C.; Heitmann, H.; Hello, P.; Hemming, G.; Hendry, M. A.; Heng, I. S.; Heptonstall, A. W.; Herrera, V.; Heurs, M.; Hewitson, M.; Hild, S.; Hoak, D.; Hodge, K. A.; Holt, K.; Holtrop, M.; Hong, T.; Hooper, S.; Hough, J.; Howell, E. J.; Hughey, B.; Husa, S.; Huttner, S. H.; Huynh-Dinh, T.; Ingram, D. R.; Inta, R.; Isogai, T.; Ivanov, A.; Izumi, K.; Jacobson, M.; James, E.; Jang, Y. J.; Jaranowski, P.; Jesse, E.; Johnson, W. W.; Jones, D. I.; Jones, R.; Jonker, R. J. G.; Ju, L.; Kalmus, P.; Kalogera, V.; Kandhasamy, S.; Kang, G.; Kanner, J. B.; Kasprzack, M.; Kasturi, R.; Katsavounidis, E.; Katzman, W.; Kaufer, H.; Kaufman, K.; Kawabe, K.; Kawamura, S.; Kawazoe, F.; Keitel, D.; Kelley, D.; Kells, W.; Keppel, D. G.; Keresztes, Z.; Khalaidovski, A.; Khalili, F. Y.; Khazanov, E. A.; Kim, B. K.; Kim, C.; Kim, H.; Kim, K.; Kim, N.; Kim, Y. M.; King, P. J.; Kinzel, D. L.; Kissel, J. S.; Klimenko, S.; Kline, J.; Kokeyama, K.; Kondrashov, V.; Koranda, S.; Korth, W. Z.; Kowalska, I.; Kozak, D.; Kringel, V.; Krishnan, B.; Królak, A.; Kuehn, G.; Kumar, P.; Kumar, R.; Kurdyumov, R.; Kwee, P.; Lam, P. K.; Landry, M.; Langley, A.; Lantz, B.; Lastzka, N.; Lawrie, C.; Lazzarini, A.; Le Roux, A.; Leaci, P.; Lee, C. H.; Lee, H. K.; Lee, H. M.; Leong, J. R.; Leonor, I.; Leroy, N.; Letendre, N.; Lhuillier, V.; Li, J.; Li, T. G. F.; Lindquist, P. E.; Litvine, V.; Liu, Y.; Liu, Z.; Lockerbie, N. A.; Lodhia, D.; Logue, J.; Lorenzini, M.; Loriette, V.; Lormand, M.; Losurdo, G.; Lough, J.; Lubinski, M.; Lück, H.; Lundgren, A. P.; Macarthur, J.; Macdonald, E.; Machenschalk, B.; MacInnis, M.; Macleod, D. M.; Mageswaran, M.; Mailand, K.; Majorana, E.; Maksimovic, I.; Malvezzi, V.; Man, N.; Mandel, I.; Mandic, V.; Mantovani, M.; Marchesoni, F.; Marion, F.; Márka, S.; Márka, Z.; Markosyan, A.; Maros, E.; Marque, J.; Martelli, F.; Martin, I. W.; Martin, R. M.; Marx, J. N.; Mason, K.; Masserot, A.; Matichard, F.; Matone, L.; Matzner, R. A.; Mavalvala, N.; Mazzolo, G.; McCarthy, R.; McClelland, D. E.; McGuire, S. C.; McIntyre, G.; McIver, J.; Meadors, G. D.; Mehmet, M.; Meier, T.; Melatos, A.; Melissinos, A. C.; Mendell, G.; Menéndez, D. F.; Mercer, R. A.; Meshkov, S.; Messenger, C.; Meyer, M. S.; Miao, H.; Michel, C.; Milano, L.; Miller, J.; Minenkov, Y.; Mingarelli, C. M. F.; Mitrofanov, V. P.; Mitselmakher, G.; Mittleman, R.; Moe, B.; Mohan, M.; Mohapatra, S. R. P.; Moraru, D.; Moreno, G.; Morgado, N.; Morgia, A.; Mori, T.; Morriss, S. R.; Mosca, S.; Mossavi, K.; Mours, B.; Mow-Lowry, C. M.; Mueller, C. L.; Mueller, G.; Mukherjee, S.; Mullavey, A.; Müller-Ebhardt, H.; Munch, J.; Murphy, D.; Murray, P. G.; Mytidis, A.; Nash, T.; Naticchioni, L.; Necula, V.; Nelson, J.; Neri, I.; Newton, G.; Nguyen, T.; Nishizawa, A.; Nitz, A.; Nocera, F.; Nolting, D.; Normandin, M. E.; Nuttall, L.; Ochsner, E.; O'Dell, J.; Oelker, E.; Ogin, G. H.; Oh, J. J.; Oh, S. H.; Oldenberg, R. G.; O'Reilly, B.; O'Shaughnessy, R.; Osthelder, C.; Ott, C. D.; Ottaway, D. J.; Ottens, R. S.; Overmier, H.; Owen, B. J.; Page, A.; Palladino, L.; Palomba, C.; Pan, Y.; Pankow, C.; Paoletti, F.; Paoletti, R.; Papa, M. A.; Parisi, M.; Pasqualetti, A.; Passaquieti, R.; Passuello, D.; Pedraza, M.; Penn, S.; Perreca, A.; Persichetti, G.; Phelps, M.; Pichot, M.; Pickenpack, M.; Piergiovanni, F.; Pierro, V.; Pihlaja, M.; Pinard, L.; Pinto, I. M.; Pitkin, M.; Pletsch, H. J.; Plissi, M. V.; Poggiani, R.; Pöld, J.; Postiglione, F.; Poux, C.; Prato, M.; Predoi, V.; Prestegard, T.; Price, L. R.; Prijatelj, M.; Principe, M.; Privitera, S.; Prix, R.; Prodi, G. A.; Prokhorov, L. G.; Puncken, O.; Punturo, M.; Puppo, P.; Quetschke, V.; Quitzow-James, R.; Raab, F. J.; Rabeling, D. S.; Rácz, I.; Radkins, H.; Raffai, P.; Rakhmanov, M.; Ramet, C.; Rankins, B.; Rapagnani, P.; Raymond, V.; Re, V.; Reed, C. M.; Reed, T.; Regimbau, T.; Reid, S.; Reitze, D. H.; Ricci, F.; Riesen, R.; Riles, K.; Roberts, M.; Robertson, N. A.; Robinet, F.; Robinson, C.; Robinson, E. L.; Rocchi, A.; Roddy, S.; Rodriguez, C.; Rodruck, M.; Rolland, L.; Rollins, J. G.; Romano, R.; Romie, J. H.; Rosińska, D.; Röver, C.; Rowan, S.; Rüdiger, A.; Ruggi, P.; Ryan, K.; Salemi, F.; Sammut, L.; Sandberg, V.; Sankar, S.; Sannibale, V.; Santamaría, L.; Santiago-Prieto, I.; Santostasi, G.; Saracco, E.; Sassolas, B.; Sathyaprakash, B. S.; Saulson, P. R.; Savage, R. L.; Schilling, R.; Schnabel, R.; Schofield, R. M. S.; Schulz, B.; Schutz, B. F.; Schwinberg, P.; Scott, J.; Scott, S. M.; Seifert, F.; Sellers, D.; Sentenac, D.; Sergeev, A.; Shaddock, D. A.; Shaltev, M.; Shapiro, B.; Shawhan, P.; Shoemaker, D. H.; Sidery, T. L.; Siemens, X.; Sigg, D.; Simakov, D.; Singer, A.; Singer, L.; Sintes, A. M.; Skelton, G. R.; Slagmolen, B. J. J.; Slutsky, J.; Smith, J. R.; Smith, M. R.; Smith, R. J. E.; Smith-Lefebvre, N. D.; Somiya, K.; Sorazu, B.; Speirits, F. C.; Sperandio, L.; Stefszky, M.; Steinert, E.; Steinlechner, J.; Steinlechner, S.; Steplewski, S.; Stochino, A.; Stone, R.; Strain, K. A.; Strigin, S. E.; Stroeer, A. S.; Sturani, R.; Stuver, A. L.; Summerscales, T. Z.; Sung, M.; Susmithan, S.; Sutton, P. J.; Swinkels, B.; Szeifert, G.; Tacca, M.; Taffarello, L.; Talukder, D.; Tanner, D. B.; Tarabrin, S. P.; Taylor, R.; ter Braack, A. P. M.; Thomas, P.; Thorne, K. A.; Thorne, K. S.; Thrane, E.; Thüring, A.; Titsler, C.; Tokmakov, K. V.; Tomlinson, C.; Toncelli, A.; Tonelli, M.; Torre, O.; Torres, C. V.; Torrie, C. I.; Tournefier, E.; Travasso, F.; Traylor, G.; Tse, M.; Ugolini, D.; Vahlbruch, H.; Vajente, G.; van den Brand, J. F. J.; Van Den Broeck, C.; van der Putten, S.; van Veggel, A. A.; Vass, S.; Vasuth, M.; Vaulin, R.; Vavoulidis, M.; Vecchio, A.; Vedovato, G.; Veitch, J.; Veitch, P. J.; Venkateswara, K.; Verkindt, D.; Vetrano, F.; Viceré, A.; Villar, A. E.; Vinet, J.-Y.; Vitale, S.; Vocca, H.; Vorvick, C.; Vyatchanin, S. P.; Wade, A.; Wade, L.; Wade, M.; Waldman, S. J.; Wallace, L.; Wan, Y.; Wang, M.; Wang, X.; Wanner, A.; Ward, R. L.; Was, M.; Weinert, M.; Weinstein, A. J.; Weiss, R.; Welborn, T.; Wen, L.; Wessels, P.; West, M.; Westphal, T.; Wette, K.; Whelan, J. T.; Whitcomb, S. E.; White, D. J.; Whiting, B. F.; Wiesner, K.; Wilkinson, C.; Willems, P. A.; Williams, L.; Williams, R.; Willke, B.; Wimmer, M.; Winkelmann, L.; Winkler, W.; Wipf, C. C.; Wiseman, A. G.; Wittel, H.; Woan, G.; Wooley, R.; Worden, J.; Yablon, J.; Yakushin, I.; Yamamoto, H.; Yamamoto, K.; Yancey, C. C.; Yang, H.; Yeaton-Massey, D.; Yoshida, S.; Yvert, M.; Zadrożny, A.; Zanolin, M.; Zendri, J.-P.; Zhang, F.; Zhang, L.; Zhao, C.; Zotov, N.; Zucker, M. E.; Zweizig, J.

2013-01-01

We report a search for gravitational waves from the inspiral, merger and ringdown of binary black holes (BBH) with total mass between 25 and 100 solar masses, in data taken at the LIGO and Virgo observatories between July 7, 2009 and October 20, 2010. The maximum sensitive distance of the detectors over this period for a (20,20)M⊙ coalescence was 300 Mpc. No gravitational wave signals were found. We thus report upper limits on the astrophysical coalescence rates of BBH as a function of the component masses for nonspinning components, and also evaluate the dependence of the search sensitivity on component spins aligned with the orbital angular momentum. We find an upper limit at 90% confidence on the coalescence rate of BBH with nonspinning components of mass between 19 and 28M⊙ of 3.3×10-7 mergers Mpc-3yr-1.

Scattering engineering in continuously shaped metasurface: An approach for electromagnetic illusion

PubMed Central

Guo, Yinghui; Yan, Lianshan; Pan, Wei; Shao, Liyang

2016-01-01

The control of electromagnetic waves scattering is critical in wireless communications and stealth technology. Discrete metasurfaces not only increase the design and fabrication complex but also cause difficulties in obtaining simultaneous electric and optical functionality. On the other hand, discontinuous phase profiles fostered by discrete systems inevitably introduce phase noises to the scattering fields. Here we propose the principle of a scattering-harness mechanism by utilizing continuous gradient phase stemming from the spin-orbit interaction via sinusoidal metallic strips. Furthermore, by adjusting the amplitude and period of the sinusoidal metallic strip, the scattering characteristics of the underneath object can be greatly changed and thus result in electromagnetic illusion. The proposal is validated by full-wave simulations and experiment characterization in microwave band. Our approach featured by continuous phase profile, polarization independent performance and facile implementation may find widespread applications in electromagnetic wave manipulation. PMID:27439474

Scattering engineering in continuously shaped metasurface: An approach for electromagnetic illusion

NASA Astrophysics Data System (ADS)

Guo, Yinghui; Yan, Lianshan; Pan, Wei; Shao, Liyang

2016-07-01

The control of electromagnetic waves scattering is critical in wireless communications and stealth technology. Discrete metasurfaces not only increase the design and fabrication complex but also cause difficulties in obtaining simultaneous electric and optical functionality. On the other hand, discontinuous phase profiles fostered by discrete systems inevitably introduce phase noises to the scattering fields. Here we propose the principle of a scattering-harness mechanism by utilizing continuous gradient phase stemming from the spin-orbit interaction via sinusoidal metallic strips. Furthermore, by adjusting the amplitude and period of the sinusoidal metallic strip, the scattering characteristics of the underneath object can be greatly changed and thus result in electromagnetic illusion. The proposal is validated by full-wave simulations and experiment characterization in microwave band. Our approach featured by continuous phase profile, polarization independent performance and facile implementation may find widespread applications in electromagnetic wave manipulation.

Ions lost on their first orbit can impact Alfvén eigenmode stability

DOE PAGES

Heidbrink, William W.; Fu, Guo -Yong; Van Zeeland, Michael A.

2015-08-13

Some neutral-beam ions are deflected onto loss orbits by Alfvén eigenmodes on their first bounce orbit. Here, the resonance condition for these ions differs from the usual resonance condition for a confined fast ion. Estimates indicate that particles on single-pass loss orbits transfer enough energy to the wave to alter mode stability.

Orbiting pairs of walking droplets: Dynamics and stability

NASA Astrophysics Data System (ADS)

Oza, Anand U.; Siéfert, Emmanuel; Harris, Daniel M.; Moláček, Jan; Bush, John W. M.

2017-05-01

A decade ago, Couder and Fort [Phys. Rev. Lett. 97, 154101 (2006)], 10.1103/PhysRevLett.97.154101 discovered that a millimetric droplet sustained on the surface of a vibrating fluid bath may self-propel through a resonant interaction with its own wave field. We here present the results of a combined experimental and theoretical investigation of the interactions of such walking droplets. Specifically, we delimit experimentally the different regimes for an orbiting pair of identical walkers and extend the theoretical model of Oza et al. [J. Fluid Mech. 737, 552 (2013)], 10.1017/jfm.2013.581 in order to rationalize our observations. A quantitative comparison between experiment and theory highlights the importance of spatial damping of the wave field. Our results also indicate that walkers adapt their impact phase according to the local wave height, an effect that stabilizes orbiting bound states.

Spin structure of electron subbands in (110)-grown quantum wells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nestoklon, M. O.; Tarasenko, S. A.; Jancu, J.-M.

We present the theory of fine structure of electron states in symmetric and asymmetric zinc-blende-type quantum wells with the (110) crystallographic orientation. By combining the symmetry analysis, sp{sup 3}d{sup 5}s* tight-binding method, and envelope-function approach we obtain quantitative description of in-plane wave vector, well width and applied electric field dependencies of the zero-magnetic-field spin splitting of electron subbands and extract spin-orbit-coupling parameters.

Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth.

PubMed

Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon

2016-08-25

This study investigates the possibility of detecting relativistic effects and electron correlation in single-crystal X-ray diffraction experiments using the examples of diphenyl mercury (HgPh2) and triphenyl bismuth (BiPh3). In detail, the importance of electron correlation (ECORR), relativistic effects (REL) [distinguishing between total, scalar and spin-orbit (SO) coupling relativistic effects] and picture change error (PCE) on the theoretical electron density, its topology and its Laplacian using infinite order two component (IOTC) wave functions is discussed. This is to develop an understanding of the order of magnitude and shape of these different effects as they manifest in the electron density. Subsequently, the same effects are considered for the theoretical structure factors. It becomes clear that SO and PCE are negligible, but ECORR and scalar REL are important in low- and medium-order reflections on absolute and relative scales-not in the high-order region. As a further step, Hirshfeld atom refinement (HAR) and subsequent X-ray constrained wavefunction (XCW) fitting have been performed for the compound HgPh2 with various relativistic and nonrelativistic wave functions against the experimental structure factors. IOTC calculations of theoretical structure factors and relativistic HAR as well as relativistic XCW fitting are presented for the first time, accounting for both scalar and spin-orbit relativistic effects.

On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Zhendong; Xiao, Yunlong; Liu, Wenjian, E-mail: liuwjbdf@gmail.com

2014-08-07

The idea for separating the algebraic exact two-component (X2C) relativistic Hamiltonians into spin-free (sf) and spin-dependent terms [Z. Li, Y. Xiao, and W. Liu, J. Chem. Phys. 137, 154114 (2012)] is extended to both electric and magnetic molecular properties. Taking the spin-free terms (which are correct to infinite order in α ≈ 1/137) as zeroth order, the spin-dependent terms can be treated to any desired order via analytic derivative technique. This is further facilitated by unified Sylvester equations for the response of the decoupling and renormalization matrices to single or multiple perturbations. For practical purposes, explicit expressions of order α{supmore » 2} in spin are also given for electric and magnetic properties, as well as two-electron spin-orbit couplings. At this order, the response of the decoupling and renormalization matrices is not required, such that the expressions are very compact and completely parallel to those based on the Breit-Pauli (BP) Hamiltonian. However, the former employ sf-X2C wave functions, whereas the latter can only use nonrelativistic wave functions. As the sf-X2C terms can readily be interfaced with any nonrelativistic program, the implementation of the O(α{sup 2}) spin-orbit corrections to sf-X2C properties requires only marginal revisions of the routines for evaluating the BP type of corrections.« less

On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular properties

NASA Astrophysics Data System (ADS)

Li, Zhendong; Xiao, Yunlong; Liu, Wenjian

2014-08-01

The idea for separating the algebraic exact two-component (X2C) relativistic Hamiltonians into spin-free (sf) and spin-dependent terms [Z. Li, Y. Xiao, and W. Liu, J. Chem. Phys. 137, 154114 (2012)] is extended to both electric and magnetic molecular properties. Taking the spin-free terms (which are correct to infinite order in α ≈ 1/137) as zeroth order, the spin-dependent terms can be treated to any desired order via analytic derivative technique. This is further facilitated by unified Sylvester equations for the response of the decoupling and renormalization matrices to single or multiple perturbations. For practical purposes, explicit expressions of order α2 in spin are also given for electric and magnetic properties, as well as two-electron spin-orbit couplings. At this order, the response of the decoupling and renormalization matrices is not required, such that the expressions are very compact and completely parallel to those based on the Breit-Pauli (BP) Hamiltonian. However, the former employ sf-X2C wave functions, whereas the latter can only use nonrelativistic wave functions. As the sf-X2C terms can readily be interfaced with any nonrelativistic program, the implementation of the O(α ^2) spin-orbit corrections to sf-X2C properties requires only marginal revisions of the routines for evaluating the BP type of corrections.

Basis set limit and systematic errors in local-orbital based all-electron DFT

NASA Astrophysics Data System (ADS)

Blum, Volker; Behler, Jörg; Gehrke, Ralf; Reuter, Karsten; Scheffler, Matthias

2006-03-01

With the advent of efficient integration schemes,^1,2 numeric atom-centered orbitals (NAO's) are an attractive basis choice in practical density functional theory (DFT) calculations of nanostructured systems (surfaces, clusters, molecules). Though all-electron, the efficiency of practical implementations promises to be on par with the best plane-wave pseudopotential codes, while having a noticeably higher accuracy if required: Minimal-sized effective tight-binding like calculations and chemically accurate all-electron calculations are both possible within the same framework; non-periodic and periodic systems can be treated on equal footing; and the localized nature of the basis allows in principle for O(N)-like scaling. However, converging an observable with respect to the basis set is less straightforward than with competing systematic basis choices (e.g., plane waves). We here investigate the basis set limit of optimized NAO basis sets in all-electron calculations, using as examples small molecules and clusters (N2, Cu2, Cu4, Cu10). meV-level total energy convergence is possible using <=50 basis functions per atom in all cases. We also find a clear correlation between the errors which arise from underconverged basis sets, and the system geometry (interatomic distance). ^1 B. Delley, J. Chem. Phys. 92, 508 (1990), ^2 J.M. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002).

RCS Diversity of Electromagnetic Wave Carrying Orbital Angular Momentum.

PubMed

Zhang, Chao; Chen, Dong; Jiang, Xuefeng

2017-11-13

An electromagnetic (EM) wave with orbital angular momentum (OAM) has a helical wave front, which is different from that of the plane wave. The phase gradient can be found perpendicular to the direction of propagation and proportional to the number of OAM modes. Herein, we study the backscattering property of the EM wave with different OAM modes, i.e., the radar cross section (RCS) of the target is measured and evaluated with different OAM waves. As indicated by the experimental results, different OAM waves have the same RCS fluctuation for the simple target, e.g., a small metal ball as the target. However, for complicated targets, e.g., two transverse-deployed small metal balls, different RCSs can be identified from the same incident angle. This valuable fact helps to obtain RCS diversity, e.g., equal gain or selective combining of different OAM wave scattering. The majority of the targets are complicated targets or expanded targets; the RCS diversity can be utilized to detect a weak target traditionally measured by the plane wave, which is very helpful for anti-stealth radar to detect the traditional stealth target by increasing the RCS with OAM waves.

Non-plane-wave Hartree-Fock states and nuclear homework potentials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gutierrez, G.; Plastino, A.; de Llano, M.

1979-12-01

It is shown that non-plane-wave single-particle Hartree-Fock orbitals giving rise to a ''spin-density-wave-like'' structure give lower energy than plane waves beyond a certain relatively low density in both nuclear and neutron matter with homework pair potentials v/sub 1/ and v/sub 2/.

Calibration and Validation of Inertial Measurement Unit for Wave Resolving Drifters

DTIC Science & Technology

2013-12-01

wave field just described experiences accelerations due to both the wave induced pressure variations and the force of gravity. The gravitational ...with the vertical component also containing the gravitational acceleration constant (i.e., 9.81m/s2). B. SURFACE WAVE ORBITAL MOTION SIMULATOR...18 C. ACCELERATION TO DISPLACEMENT .................................................19 IV

Substorm Related ULF waves Observed in the Magnetosphere by BD-IES and Van Allan Probes

NASA Astrophysics Data System (ADS)

Zong, Q.

2017-12-01

By using the data return from the BD-IES instrument onboard an inclined (55°) geosynchronous orbit (IGSO) satellite together with geo-transfer orbit (GTO) Van Allen Probe A&B satellite, we analysis a substorm related ULF waves occurred on Feb 5, 2016 in the dawnside of the magnetosphere. Immediately after the substorm injection followed by energetic electron drift echoes, the electron flux was clearly and strongly varying on the ULF wave time scale. It is found that both toroidal and poloidal mode ULF waves with a period of 320 s. During the substorm injection, the IES onboard IGSO is outbound while both Van Allen Probe A&B satellites are inbound. This configuration of multiple satellite trajectories provides an unique opportunity to investigate substorm related ULF waves. When substorm injections are observed simultaneously with multiple spacecraft, they help elucidate potential mechanisms for particle transport and energization, a topic of great importance for understanding and modeling the magnetosphere. Two possible scenaria on ULF wave triggering are discussed: fast-mode compressional waves -driven field line resonance and ULF wave growth through drift resonance.

Waves plus currents at a right angle: The rippled bed case

NASA Astrophysics Data System (ADS)

Faraci, C.; Foti, E.; Musumeci, R. E.

2008-07-01

The present paper deals with wave plus current flow over a fixed rippled bed. More precisely, modifications of the current profiles due to the superimposition of orthogonal cylindrical waves have been investigated experimentally. Since the experimental setup permitted only the wave dominated regime to be investigated (i.e., the regime where orbital velocity is larger than current velocity), also a numerical k-ɛ turbulence closure model has been developed in order to study a wider range of parameters, thus including the current dominated regime (i.e., where current velocity is larger than wave orbital one). In both cases a different response with respect to the flat bed case has been found. Indeed, in the flat bed case laminar wave boundary layers in a wave dominated regime induce a decrease in bottom shear stresses, while the presence of a rippled bed behaves as a macroroughness, which causes the wave boundary layer to become turbulent and therefore the current velocity near the bottom to be smaller than the one in the case of current only, with a consequent increase in the current bottom roughness.

New template family for the detection of gravitational waves from comparable-mass black hole binaries

NASA Astrophysics Data System (ADS)

Porter, Edward K.

2007-11-01

In order to improve the phasing of the comparable-mass waveform as we approach the last stable orbit for a system, various resummation methods have been used to improve the standard post-Newtonian waveforms. In this work we present a new family of templates for the detection of gravitational waves from the inspiral of two comparable-mass black hole binaries. These new adiabatic templates are based on reexpressing the derivative of the binding energy and the gravitational wave flux functions in terms of shifted Chebyshev polynomials. The Chebyshev polynomials are a useful tool in numerical methods as they display the fastest convergence of any of the orthogonal polynomials. In this case they are also particularly useful as they eliminate one of the features that plagues the post-Newtonian expansion. The Chebyshev binding energy now has information at all post-Newtonian orders, compared to the post-Newtonian templates which only have information at full integer orders. In this work, we compare both the post-Newtonian and Chebyshev templates against a fiducially exact waveform. This waveform is constructed from a hybrid method of using the test-mass results combined with the mass dependent parts of the post-Newtonian expansions for the binding energy and flux functions. Our results show that the Chebyshev templates achieve extremely high fitting factors at all post-Newtonian orders and provide excellent parameter extraction. We also show that this new template family has a faster Cauchy convergence, gives a better prediction of the position of the last stable orbit and in general recovers higher Signal-to-Noise ratios than the post-Newtonian templates.

Wave Chaos and HPM Effects on Electronic Systems

DTIC Science & Technology

2013-08-13

if one examines these pas- sages, one will find that, as the orbit length approaches infinity, (i) the fraction of time spent by the orbit in the...as the orbits in a complete quarter circle billiard having the same radius R (see Fig. 3.2(a)). These orbits are tangent to a circular caustic 62 with...a radius Cr. If the caustic radius Cr > ρ0, (see Fig. 3.1) this orbit is trapped in the cap, and is integrable. There are also chaotic orbits that

Small-scale plasma irregularities in the nightside Venus ionosphere

NASA Astrophysics Data System (ADS)

Grebowsky, J. M.; Curtis, S. A.; Brace, L. H.

1991-12-01

The individual volt-ampere curves from the Pioneer Venus Orbiter electron temperature probe showed evidence for small-scale density irregularities, or short-period plasma waves, in regions of the nightside ionosphere where the Orbiter electric field detector observed waves in its 100-Hz channel. A survey of the nightside volt-ampere curves has revealed several hundred examples of such irregularities. The I-V structures correspond to plasma density structure with spatial scale sizes in the range of about 100-2000 m, or alternatively they could be viewed as waves having frequencies extending toward 100 Hz. They are often seen as isolated events, with spatial extent along the orbit frequently less than 80 km. The density irregularities or waves occur in or near prominent gradients in the ambient plasma concentrations both at low altitudes where molecular ions are dominant and at higher altitudes in regions of reduced plasma density where O(+) is the major ion. Electric field 100-Hz bursts occur simultaneously, with the majority of the structured I-V curves providing demonstrative evidence that at least some of the E field signals are produced within the ionosphere.

Copepod Behavior Response in an Internal Wave Apparatus

NASA Astrophysics Data System (ADS)

Webster, D. R.; Jung, S.; Haas, K. A.

2017-11-01

This study is motivated to understand the bio-physical forcing in zooplankton transport in and near internal waves, where high levels of zooplankton densities have been observed in situ. A laboratory-scale internal wave apparatus was designed to create a standing internal wave for various physical arrangements that mimic conditions observed in the field. A theoretical analysis of a standing internal wave inside a two-layer stratification system including non-linear wave effects was conducted to derive the expressions for the independent variables controlling the wave motion. Focusing on a case with a density jump of 1.0 σt, a standing internal wave was generated with a clean interface and minimal mixing across the pycnocline. Spatial and frequency domain measurements of the internal wave were evaluated in the context of the theoretical analysis. Behavioral assays with a mixed population of three marine copepods were conducted in control (stagnant homogeneous fluid), stagnant density jump interface, and internal wave flow configurations. In the internal wave treatment, the copepods showed an acrobatic, orbital-like motion in and around the internal wave region (bounded by the crests and the troughs of the waves). Trajectories of passive, neutrally-buoyant particles in the internal wave flow reveal that they generally oscillate back-and-forth along fixed paths. Thus, we conclude that the looping, orbital trajectories of copepods in the region near the internal wave interface are due to animal behavior rather than passive transport.

Concealed d -wave pairs in the s ± condensate of iron-based superconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ong, Tzen; Coleman, Piers; Schmalian, Jörg

A central question in iron-based superconductivity is the mechanism by which the paired electrons minimize their strong mutual Coulomb repulsion. In most unconventional superconductors, Coulomb repulsion is minimized through the formation of higher angular momentum Cooper pairs, with Fermi surface nodes in the pair wavefunction. The apparent absence of such nodes in the iron-based superconductors has led to a belief they form an s-wave (s ±) singlet state, which changes sign between the electron and hole pockets. However, the multiorbital nature of these systems opens an alternative possibility. In this paper, we propose a new class of s ± statemore » containing a condensate of d-wave Cooper pairs, concealed by their entanglement with the iron orbitals. By combining the d-wave (L=2) motion of the pairs with the internal angular momenta I =2 of the iron orbitals to make a singlet (J =L+I =0), an s ± superconductor with a nontrivial topology is formed. This scenario allows us to understand the development of octet nodes in potassium-doped Ba 1$-$xK XFe 2As 2 as a reconfiguration of the orbital and internal angular momentum into a high spin (J =L+I =4) state; the reverse transition under pressure into a fully gapped state can then be interpreted as a return to the low-spin singlet. Finally, the formation of orbitally entangled pairs is predicted to give rise to a shift in the orbital content at the Fermi surface, which can be tested via laser-based angle-resolved photoemission spectroscopy.« less

Concealed d -wave pairs in the s ± condensate of iron-based superconductors

DOE PAGES

Ong, Tzen; Coleman, Piers; Schmalian, Jörg

2016-05-02

A central question in iron-based superconductivity is the mechanism by which the paired electrons minimize their strong mutual Coulomb repulsion. In most unconventional superconductors, Coulomb repulsion is minimized through the formation of higher angular momentum Cooper pairs, with Fermi surface nodes in the pair wavefunction. The apparent absence of such nodes in the iron-based superconductors has led to a belief they form an s-wave (s ±) singlet state, which changes sign between the electron and hole pockets. However, the multiorbital nature of these systems opens an alternative possibility. In this paper, we propose a new class of s ± statemore » containing a condensate of d-wave Cooper pairs, concealed by their entanglement with the iron orbitals. By combining the d-wave (L=2) motion of the pairs with the internal angular momenta I =2 of the iron orbitals to make a singlet (J =L+I =0), an s ± superconductor with a nontrivial topology is formed. This scenario allows us to understand the development of octet nodes in potassium-doped Ba 1$-$xK XFe 2As 2 as a reconfiguration of the orbital and internal angular momentum into a high spin (J =L+I =4) state; the reverse transition under pressure into a fully gapped state can then be interpreted as a return to the low-spin singlet. Finally, the formation of orbitally entangled pairs is predicted to give rise to a shift in the orbital content at the Fermi surface, which can be tested via laser-based angle-resolved photoemission spectroscopy.« less

Concealed d-wave pairs in the s± condensate of iron-based superconductors.

PubMed

Ong, Tzen; Coleman, Piers; Schmalian, Jörg

2016-05-17

A central question in iron-based superconductivity is the mechanism by which the paired electrons minimize their strong mutual Coulomb repulsion. In most unconventional superconductors, Coulomb repulsion is minimized through the formation of higher angular momentum Cooper pairs, with Fermi surface nodes in the pair wavefunction. The apparent absence of such nodes in the iron-based superconductors has led to a belief they form an s-wave ([Formula: see text]) singlet state, which changes sign between the electron and hole pockets. However, the multiorbital nature of these systems opens an alternative possibility. Here, we propose a new class of [Formula: see text] state containing a condensate of d-wave Cooper pairs, concealed by their entanglement with the iron orbitals. By combining the d-wave ([Formula: see text]) motion of the pairs with the internal angular momenta [Formula: see text] of the iron orbitals to make a singlet ([Formula: see text]), an [Formula: see text] superconductor with a nontrivial topology is formed. This scenario allows us to understand the development of octet nodes in potassium-doped Ba1-x KXFe2As2 as a reconfiguration of the orbital and internal angular momentum into a high spin ([Formula: see text]) state; the reverse transition under pressure into a fully gapped state can then be interpreted as a return to the low-spin singlet. The formation of orbitally entangled pairs is predicted to give rise to a shift in the orbital content at the Fermi surface, which can be tested via laser-based angle-resolved photoemission spectroscopy.

Effect of partial wave parameter identification on IOS opacities and integral cross sections for rotationally inelastic collisions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pack, R.T

1977-02-15

The effect of identification of the partial wave parameter of the J/sub z/ CCS and IOS approximations as an orbital angular momentum rather than the total angular momentum is studied. Comparison with accurate close coupling calculations for Ar--N/sub 2/ and He--CO/sub 2/ collisions is made, and it is found that this identification results in a marked improvement, both quantitative and qualitative, in calculated IOS opacity functions and integral cross sections for both elastic and inelastic collisions. Use of the correct energy in the cross section formula also makes a marked improvement even though T matrices are computed with an averagemore » energy. (AIP)« less

Characterization of Atmospheric Waves at the upper clouds in the Polar Region of Venus

NASA Astrophysics Data System (ADS)

Peralta, J.; Luz, D.; Berry, D. L.; Tsang, C. C. C.; Migliorini, A.; Piccioni, G.; Drossart, P.

2012-09-01

Non solar-fixed waves at the cloud tops of the southern polar region of Venus are studied in the winds measured with 3.9 and 5.0 μm images taken by the instrument VIRTIS-M onboard Venus Express. Wavenumbers 1, 2 and 3 are detected, with wave amplitudes ranging from 3.6 to 8.0 m/s. The evolution of the phase has been studied in 16 orbits, finding in a subset of orbits wavenumbers 1 and 2 propagating in different directions (zonal wind), and a westward progression with a phase velocity of approximately 5.7 m/s for the wavenumber 1 in the meridional wind. Finally, a new set of analytical solutions to the atmospheric waves is obtained for the planet Venus, and these are used to characterize the found waves in terms of the horizontal wavelength and phase velocity.

Storage and retrieval of electromagnetic waves with orbital angular momentum via plasmon-induced transparency.

PubMed

Bai, Zhengyang; Xu, Datang; Huang, Guoxiang

2017-01-23

We propose a scheme to realize the storage and retrieval of high-dimensional electromagnetic waves with orbital angular momentum (OAM) via plasmon-induced transparency (PIT) in a metamaterial, which consists of an array of meta-atoms constructed by a metallic structure loaded with two varactors. We show that due to PIT effect the system allows the existence of shape-preserving dark-mode plasmonic polaritons, which are mixture of electromagnetic-wave modes and dark oscillatory modes of the meta-atoms and may carry various OAMs. We demonstrate that the slowdown, storage and retrieval of multi-mode electromagnetic waves with OAMs can be achieved through the active manipulation of a control field. Our work raises the possibility for realizing PIT-based spatial multi-mode memory of electromagnetic waves and is promising for practical application of information processing with large capacity by using room-temperature metamaterials.

Achromatic electromagnetic metasurface for generating a vortex wave with orbital angular momentum (OAM).

PubMed

Jiang, Shan; Chen, Chang; Zhang, Hualiang; Chen, Weidong

2018-03-05

The vortex wave that carries orbital angular momentum has attracted much attention due to the fact that it can provide an extra degree of freedom for optical communication, imaging and other applications. In spite of this, the method of OAM generation at high frequency still suffers from limitations, such as chromatic aberration and low efficiency. In this paper, an azimuthally symmetric electromagnetic metasurface with wide bandwidth is designed, fabricated and experimentally demonstrated to efficiently convert a left-handed (right-handed) circularly polarized incident plane wave (with a spin angular momentum (SAM) of ћ) to a right-handed (left-handed) circularly polarized vortex wave with OAM. The design methodology based on the field equivalence principle is discussed in detail. The simulation and measurement results confirm that the proposed method provides an effective way for generating OAM-carrying vortex wave with comparative performance across a broad bandwidth.

Circular features with predictable size on Xanadu region of Titan

NASA Astrophysics Data System (ADS)

Kochemasov, G. G.

2008-09-01

Planets' satellites in the Solar system (rocky and icy) have in common one fundamental property: all of them move simultaneously in two orbits - around Sun and around their planets (planets have only one orbit in the Solar system). As was shown by the wave planetology [1-6] " orbits make structures'. This means that movements in elliptical keplerian orbits imply periodically changing increasing and decreasing accelerations. Multiplied by celestial body mass this produces inertia-gravity forces (Newton: F=m • a). These forces warp celestial bodies in form of standing waves propagating in rotating bodies in four interfering orthogonal and diagonal directions. This interference gives three kinds of regularly disposed tectonic blocks: uprising (+), subsiding (-), neutral (0)(Fig. 1). Their size depends on warping wavelengths. The fundamental wave1 and its first overtone wave2 (and weaker ones) are responsible for ubiquitous tectonic dichotomy - two hemispheres - segments and sectoring. These superimposed global tectonic features are adorned by tectonic granulations size of which is inversely proportional to orbital frequencies: higher frequency - smaller granule, lower frequency - larger granule. A row of the planets granulations is as follows: Mercury πR/16, Venus πR/6, Earth πR/4, Mars πR/2, asteroids πR/1, Jupiter 3πR, Saturn 7.5πR, Uranus 21πR, Neptune 41πR, Pluto 62πR (a granule size is a half of a wavelength; a scale is Earth with πR/4 granule corresponding to 1/1 year orbital frequency; R-radius). So, orbits make structures. They are simpler for planets, but much more complicated for moons. Their surfaces are saturated with granules related to two main frequencies and at least two modulated side frequencies. Two orbits imply a wave modulation. The lower circum-Sun frequency modulates the higher circum-planet frequency by dividing and multiplying it thus producing two side frequencies with corresponding waves and granules. In case of Titan for the first time the larger modulated granules were reported in pre-Cassini era in the Hubble ST images [5] (Fig. 2, 3). Titan rather extensively studied by imaging systems and radar presents now a good example of the wave modulations. It has two orbiting frequencies: around Sun -1/30 years, around Saturn -1/16 days. The corresponding main granule sizes are 7.5πR and πR/91, or 60641 and 88 km, the former size is too large to be directly observed (its wave probably influences only the whole shape of the satellite) and the latter is visible in the near IR image PIA06154 as chains and grids of hollows (about 70 to 100 km across) at intersections of crosscutting tight lineations covering the whole Titan's surface. This mode of granulation is also clearly presented in PIA03567. The modulated side frequencies give granules 662 and 12 km across (πR/12 and πR/667). Both sizes are discernable on Titan's radar image PIA08454. The first as roundish white and dark areas (these granules were discerned and calculated earlier on the Hubble image of Titan in pre-Cassini era [5]). The second size is produced by an intersection of regular wavings-ripples (erroneously interpreted as dunes) with spacing about 10- 20 km covering mainly smooth dark equatorial parts of the satellite. Thus, three granule sizes (662, 88, 12 km) are detected on Titan's surface by imaging from various distances and using different wave diapasons. The Xanadu water ice mountaneous equatorial area was imaged by radar on May 12, 2008 (Fig. 4, PIA10654). Three prominent ridges trending west-to-east are spaced about 25 km apart. In many places of the image are seen not very clear but discernable roundish spots about 10 to 20 km in diameter. Sometimes they are arranged in a row touching each other as in the area between two upper ridges. The best visible darkest spot at bottom center is about 20 km in diameter and shows polygonal outlines as do some other circular spots. Such structures could be interpreted as a manifestation of a wave woven pattern with granules belonging to the modulated ones - πR/667.

Discontinuity of the exchange-correlation potential and the functional derivative of the noninteracting kinetic energy as the number of electrons crosses integer boundaries in Li, Be, and B.

PubMed

Morrison, Robert C

2015-01-07

Accurate densities were determined from configuration interaction wave functions for atoms and ions of Li, Be, and B with up to four electrons. Exchange-correlation potentials, Vxc(r), and functional derivatives of the noninteracting kinetic energy, δK[ρ]/δρ(r), obtained from these densities were used to examine their discontinuities as the number of electrons N increases across integer boundaries for N = 1, N = 2, and N = 3. These numerical results are consistent with conclusions that the discontinuities are characterized by a jump in the chemical potential while the shape of Vxc(r) varies continuously as an integer boundary is crossed. The discontinuity of the Vxc(r) is positive, depends on the ionization potential, electron affinity, and orbital energy differences, and the discontinuity in δK[ρ]/δρ(r) depends on the difference between the energies of the highest occupied and lowest unoccupied orbitals. The noninteracting kinetic energy and the exchange correlation energy have been computed for integer and noninteger values of N between 1 and 4.

Exact exchange plane-wave-pseudopotential calculations for slabs: Extending the width of the vacuum

NASA Astrophysics Data System (ADS)

Engel, Eberhard

2018-04-01

Standard plane-wave pseudopotential (PWPP) calculations for slabs such as graphene become extremely demanding, as soon as the exact exchange (EXX) of density functional theory is applied. Even if the Krieger-Li-Iafrate (KLI) approximation for the EXX potential is utilized, such EXX-PWPP calculations suffer from the fact that an accurate representation of the occupied states throughout the complete vacuum between the replicas of the slab is required. In this contribution, a robust and efficient extension scheme for the PWPP states is introduced, which ensures the correct exponential decay of the slab states in the vacuum for standard cutoff energies and therefore facilitates EXX-PWPP calculations for very wide vacua and rather thick slabs. Using this scheme, it is explicitly verified that the Slater component of the EXX/KLI potential decays as -1 /z over an extended region sufficiently far from the surface (assumed to be perpendicular to the z direction) and from the middle of the vacuum, thus reproducing the asymptotic behavior of the exact EXX potential of a single slab. The calculations also reveal that the orbital-shift component of the EXX/KLI potential is quite sizable in the asymptotic region. In spite of the long-range exchange potential, the replicas of the slab decouple rather quickly with increasing width of the vacuum. Relying on the identity of the work function with the Fermi energy obtained with a suitably normalized total potential, the present EXX/KLI calculations predict work functions for both graphene and the Si(111) surface which are substantially larger than the corresponding experimental data. Together with the size of the orbital-shift potential in the asymptotic region, the very large EXX/KLI work functions indicate a failure of the KLI approximation for nonmetallic slabs.

Orbital synchronization capture of two binaries emitting gravitational waves

NASA Astrophysics Data System (ADS)

Seto, Naoki

2018-03-01

We study the possibility of orbital synchronization capture for a hierarchical quadrupole stellar system composed by two binaries emitting gravitational waves. Based on a simple model including the mass transfer for white dwarf binaries, we find that the capture might be realized for inter-binary distances less than their gravitational wavelength. We also discuss related intriguing phenomena such as a parasitic relation between the coupled white dwarf binaries and significant reductions of gravitational and electromagnetic radiations.

Phase Structure of Strong-Field Tunneling Wave Packets from Molecules.

PubMed

Liu, Ming-Ming; Li, Min; Wu, Chengyin; Gong, Qihuang; Staudte, André; Liu, Yunquan

2016-04-22

We study the phase structure of the tunneling wave packets from strong-field ionization of molecules and present a molecular quantum-trajectory Monte Carlo model to describe the laser-driven dynamics of photoelectron momentum distributions of molecules. Using our model, we reproduce and explain the alignment-dependent molecular frame photoelectron spectra of strong-field tunneling ionization of N_{2} reported by M. Meckel et al. [Nat. Phys. 10, 594 (2014)]. In addition to modeling the low-energy photoelectron angular distributions quantitatively, we extract the phase structure of strong-field molecular tunneling wave packets, shedding light on its physical origin. The initial phase of the tunneling wave packets at the tunnel exit depends on both the initial transverse momentum distribution and the molecular internuclear distance. We further show that the ionizing molecular orbital has a critical effect on the initial phase of the tunneling wave packets. The phase structure of the photoelectron wave packet is a key ingredient for modeling strong-field molecular photoelectron holography, high-harmonic generation, and molecular orbital imaging.

An eastward propagating compressional Pc 5 wave observed by AMPTE/CCE in the postmidnight sector. [Active Magnetospheric Particle Tracer Explorers

NASA Technical Reports Server (NTRS)

Takahashi, K.; Mcentire, R. W.; Zanetti, L. J.; Lopez, R. E.; Kistler, L. M.

1987-01-01

This paper presents a detailed analysis of a compressional Pc 5 wave observed in the postmidnight sector on July 21, 1986, using data from the magnetometer, the charge-energy-mass spectrometer, and the medium-energy particle analyzer aboard the AMPTE/Charge Composition Explorer (CCE) spacecraft. The Pc 5 wave exhibited harmonically related transverse and compressional magnetic oscillations, modulation of the flux of medium energy protons, and a large azimuthal wave number, i.e., properties that are similar to those of compressional Pc5 waves observed previously at geostationary orbit. The unique observations recorded by the AMPTE/CCE included the occurrence of the wave in the postmidnight sector, its sunward propagation with respect to the spacecraft, and the left-handed polarization of the perturbed magnetic field. In spite of the morphological uniqueness observed, the excitation of the July 21 event is considered to be due to the same type of instability as operates at geostationary orbit.

An eastward propagating compressional Pc 5 wave observed by AMPTE/CCE in the postmidnight sector

NASA Astrophysics Data System (ADS)

Takahashi, K.; Lopez, R. E.; McEntire, R. W.; Zanetti, L. J.; Kistler, L. M.; Ipavich, F. M.

1987-12-01

This paper presents a detailed analysis of a compressional Pc 5 wave observed in the postmidnight sector on July 21, 1986, using data from the magnetometer, the charge-energy-mass spectrometer, and the medium-energy particle analyzer aboard the AMPTE/Charge Composition Explorer (CCE) spacecraft. The Pc 5 wave exhibited harmonically related transverse and compressional magnetic oscillations, modulation of the flux of medium energy protons, and a large azimuthal wave number, i.e., properties that are similar to those of compressional Pc5 waves observed previously at geostationary orbit. The unique observations recorded by the AMPTE/CCE included the occurrence of the wave in the postmidnight sector, its sunward propagation with respect to the spacecraft, and the left-handed polarization of the perturbed magnetic field. In spite of the morphological uniqueness observed, the excitation of the July 21 event is considered to be due to the same type of instability as operates at geostationary orbit.

Structured light generation by magnetic metamaterial half-wave plates at visible wavelength

NASA Astrophysics Data System (ADS)

Zeng, Jinwei; Luk, Ting S.; Gao, Jie; Yang, Xiaodong

2017-12-01

Metamaterial or metasurface unit cells functioning as half-wave plates play an essential role for realizing ideal Pancharatnam-Berry phase optical elements capable of tailoring light phase and polarization as desired. Complex light beam manipulation through these metamaterials or metasurfaces unveils new dimensions of light-matter interactions for many advances in diffraction engineering, beam shaping, structuring light, and holography. However, the realization of metamaterial or metasurface half-wave plates in visible spectrum range is still challenging mainly due to its specific requirements of strong phase anisotropy with amplitude isotropy in subwavelength scale. Here, we propose magnetic metamaterial structures which can simultaneously exploit the electric field and magnetic field of light for achieving the nanoscale half-wave plates at visible wavelength. We design and demonstrate the magnetic metamaterial half-wave plates in linear grating patterns with high polarization conversion purity in a deep subwavelength thickness. Then, we characterize the equivalent magnetic metamaterial half-wave plates in cylindrical coordinate as concentric-ring grating patterns, which act like an azimuthal half-wave plate and accordingly exhibit spatially inhomogeneous polarization and phase manipulations including spin-to-orbital angular momentum conversion and vector beam generation. Our results show potentials for realizing on-chip beam converters, compact holograms, and many other metamaterial devices for structured light beam generation, polarization control, and wavefront manipulation.

Self-attraction into spinning eigenstates of a mobile wave source by its emission back-reaction

NASA Astrophysics Data System (ADS)

Labousse, Matthieu; Perrard, Stéphane; Couder, Yves; Fort, Emmanuel

2016-10-01

The back-reaction of a radiated wave on the emitting source is a general problem. In the most general case, back-reaction on moving wave sources depends on their whole history. Here we study a model system in which a pointlike source is piloted by its own memory-endowed wave field. Such a situation is implemented experimentally using a self-propelled droplet bouncing on a vertically vibrated liquid bath and driven by the waves it generates along its trajectory. The droplet and its associated wave field form an entity having an intrinsic dual particle-wave character. The wave field encodes in its interference structure the past trajectory of the droplet. In the present article we show that this object can self-organize into a spinning state in which the droplet possesses an orbiting motion without any external interaction. The rotation is driven by the wave-mediated attractive interaction of the droplet with its own past. The resulting "memory force" is investigated and characterized experimentally, numerically, and theoretically. Orbiting with a radius of curvature close to half a wavelength is shown to be a memory-induced dynamical attractor for the droplet's motion.

Generalized valence bond description of the ground states (X(1)Σg(+)) of homonuclear pnictogen diatomic molecules: N2, P2, and As2.

PubMed

Xu, Lu T; Dunning, Thom H

2015-06-09

The ground state, X1Σg+, of N2 is a textbook example of a molecule with a triple bond consisting of one σ and two π bonds. This assignment, which is usually rationalized using molecular orbital (MO) theory, implicitly assumes that the spins of the three pairs of electrons involved in the bonds are singlet-coupled (perfect pairing). However, for a six-electron singlet state, there are five distinct ways to couple the electron spins. The generalized valence bond (GVB) wave function lifts this restriction, including all of the five spin functions for the six electrons involved in the bond. For N2, we find that the perfect pairing spin function is indeed dominant at Re but that it becomes progressively less so from N2 to P2 and As2. Although the perfect pairing spin function is still the most important spin function in P2, the importance of a quasi-atomic spin function, which singlet couples the spins of the electrons in the σ orbitals while high spin coupling those of the electrons in the π orbitals on each center, has significantly increased relative to N2 and, in As2, the perfect pairing and quasi-atomic spin couplings are on essentially the same footing. This change in the spin coupling of the electrons in the bonding orbitals down the periodic table may contribute to the rather dramatic decrease in the strengths of the Pn2 bonds from N2 to As2 as well as in the increase in their chemical reactivity and should be taken into account in more detailed analyses of the bond energies in these species. We also compare the spin coupling in N2 with that in C2, where the quasi-atomic spin coupling dominants around Re.

AC orbit bump method of local impedance measurement

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smaluk, Victor; Yang, Xi; Blednykh, Alexei

A fast and precise technique of local impedance measurement has been developed and tested at NSLS-II. This technique is based on in-phase sine-wave (AC) excitation of four fast correctors adjacent to the vacuum chamber section, impedance of which is measured. The beam position is measured using synchronous detection. Use of the narrow-band sine-wave signal allows us to improve significantly the accuracy of the orbit bump method. Beam excitation by fast correctors results in elimination of the systematic error caused by hysteresis effect. The systematic error caused by orbit drift is also eliminated because the measured signal is not affected bymore » the orbit motion outside the excitation frequency range. In this article, the measurement technique is described and the result of proof-of-principle experiment carried out at NSLS-II is presented.« less

Gravitational waves from plunges into Gargantua

NASA Astrophysics Data System (ADS)

Compère, Geoffrey; Fransen, Kwinten; Hertog, Thomas; Long, Jiang

2018-05-01

We analytically compute time domain gravitational waveforms produced in the final stages of extreme mass ratio inspirals of non-spinning compact objects into supermassive nearly extremal Kerr black holes. Conformal symmetry relates all corotating equatorial orbits in the geodesic approximation to circular orbits through complex conformal transformations. We use this to obtain the time domain Teukolsky perturbations for generic equatorial corotating plunges in closed form. The resulting gravitational waveforms consist of an intermediate polynomial ringdown phase in which the decay rate depends on the impact parameters, followed by an exponential quasi-normal mode decay. The waveform amplitude exhibits critical behavior when the orbital angular momentum tends to a minimal value determined by the innermost stable circular orbit. We show that either near-critical or large angular momentum leads to a significant extension of the LISA observable volume of gravitational wave sources of this kind.

AC orbit bump method of local impedance measurement

DOE PAGES

Smaluk, Victor; Yang, Xi; Blednykh, Alexei; ...

2017-08-04

A fast and precise technique of local impedance measurement has been developed and tested at NSLS-II. This technique is based on in-phase sine-wave (AC) excitation of four fast correctors adjacent to the vacuum chamber section, impedance of which is measured. The beam position is measured using synchronous detection. Use of the narrow-band sine-wave signal allows us to improve significantly the accuracy of the orbit bump method. Beam excitation by fast correctors results in elimination of the systematic error caused by hysteresis effect. The systematic error caused by orbit drift is also eliminated because the measured signal is not affected bymore » the orbit motion outside the excitation frequency range. In this article, the measurement technique is described and the result of proof-of-principle experiment carried out at NSLS-II is presented.« less

Synchronization of finite-size particles by a traveling wave in a cylindrical flow

NASA Astrophysics Data System (ADS)

Melnikov, D. E.; Pushkin, D. O.; Shevtsova, V. M.

2013-09-01

Motion of small finite-size particles suspended in a cylindrical thermocapillary flow with an azimuthally traveling wave is studied experimentally and numerically. At certain flow regimes the particles spontaneously align in dynamic accumulation structures (PAS) of spiral shape. We find that long-time trajectories of individual particles in this flow fall into three basic categories that can be described, borrowing the dynamical systems terminology, as the stable periodic, the quasiperiodic, and the quasistable periodic orbits. Besides these basic types of orbits, we observe the "doubled" periodic orbits and shuttle-like particle trajectories. We find that ensembles of particles having periodic orbits give rise to one-dimensional spiral PAS, while ensembles of particles having quasiperiodic orbits form two-dimensional PAS of toroidal shape. We expound the reasons why these types of orbits and the emergence of the corresponding accumulation structures should naturally be anticipated based on the phase locking theory of PAS formation. We give a further discussion of PAS features, such as the finite thickness of PAS spirals and the probable scenarios of the spiral PAS destruction. Finally, in numerical simulations of inertial particles we observe formation of the spiral structures corresponding to the 3:1 "resonance" between the particle turnover frequency and the wave oscillations frequency, thus confirming another prediction of the phase locking theory. In view of the generality of the arguments involved, we expect the importance of this structure-forming mechanism to go far beyond the realm of the laboratory-friendly thermocapillary flows.

Direct measurements of mean Reynolds stress and ripple roughness in the presence of energetic forcing by surface waves

USGS Publications Warehouse

Scully, Malcolm; Trowbridge, John; Sherwood, Christopher R.; Jones, Katie R.; Traykovski, Peter A.

2018-01-01

Direct covariance observations of the mean flow Reynolds stress and sonar images of the seafloor collected on a wave‐exposed inner continental shelf demonstrate that the drag exerted by the seabed on the overlying flow is consistent with boundary layer models for wave‐current interaction, provided that the orientation and anisotropy of the bed roughness are appropriately quantified. Large spatial and temporal variations in drag result from nonequilibrium ripple dynamics, ripple anisotropy, and the orientation of the ripples relative to the current. At a location in coarse sand characterized by large two‐dimensional orbital ripples, the observed drag shows a strong dependence on the relative orientation of the mean current to the ripple crests. At a contrasting location in fine sand, where more isotropic sub‐orbital ripples are observed, the sensitivity of the current to the orientation of the ripples is reduced. Further, at the coarse site under conditions when the currents are parallel to the ripple crests and the wave orbital diameter is smaller than the wavelength of the relic orbital ripples, the flow becomes hydraulically smooth. This transition is not observed at the fine site, where the observed wave orbital diameter is always greater than the wavelength of the observed sub‐orbital ripples. Paradoxically, the dominant along‐shelf flows often experience lower drag at the coarse site than at the fine site, despite the larger ripples, highlighting the complex dynamics controlling drag in wave‐exposed environments with heterogeneous roughness.

Elucidating the role of surface passivating ligand structural parameters in hole wave function delocalization in semiconductor cluster molecules.

PubMed

Teunis, Meghan B; Nagaraju, Mulpuri; Dutta, Poulami; Pu, Jingzhi; Muhoberac, Barry B; Sardar, Rajesh; Agarwal, Mangilal

2017-09-28

This article describes the mechanisms underlying electronic interactions between surface passivating ligands and (CdSe) 34 semiconductor cluster molecules (SCMs) that facilitate band-gap engineering through the delocalization of hole wave functions without altering their inorganic core. We show here both experimentally and through density functional theory calculations that the expansion of the hole wave function beyond the SCM boundary into the ligand monolayer depends not only on the pre-binding energetic alignment of interfacial orbitals between the SCM and surface passivating ligands but is also strongly influenced by definable ligand structural parameters such as the extent of their π-conjugation [π-delocalization energy; pyrene (Py), anthracene (Anth), naphthalene (Naph), and phenyl (Ph)], binding mode [dithiocarbamate (DTC, -NH-CS 2 - ), carboxylate (-COO - ), and amine (-NH 2 )], and binding head group [-SH, -SeH, and -TeH]. We observe an unprecedentedly large ∼650 meV red-shift in the lowest energy optical absorption band of (CdSe) 34 SCMs upon passivating their surface with Py-DTC ligands and the trend is found to be Ph- < Naph- < Anth- < Py-DTC. This shift is reversible upon removal of Py-DTC by triethylphosphine gold(i) chloride treatment at room temperature. Furthermore, we performed temperature-dependent (80-300 K) photoluminescence lifetime measurements, which show longer lifetime at lower temperature, suggesting a strong influence of hole wave function delocalization rather than carrier trapping and/or phonon-mediated relaxation. Taken together, knowledge of how ligands electronically interact with the SCM surface is crucial to semiconductor nanomaterial research in general because it allows the tuning of electronic properties of nanomaterials for better charge separation and enhanced charge transfer, which in turn will increase optoelectronic device and photocatalytic efficiencies.

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

PubMed

Beck, Thomas L

2015-12-21

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

Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling.

PubMed

Grell, Gilbert; Bokarev, Sergey I; Winter, Bernd; Seidel, Robert; Aziz, Emad F; Aziz, Saadullah G; Kühn, Oliver

2015-08-21

X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due to the multi-configurational and spin-mixed nature of the many-electron wave function. Here, the restricted active space self-consistent field method including spin-orbit coupling is used to cope with this challenge and to calculate valence- and core-level photoelectron spectra. The intensities are estimated within the frameworks of the Dyson orbital formalism and the sudden approximation. Thereby, we utilize an efficient computational algorithm that is based on a biorthonormal basis transformation. The approach is applied to the valence photoionization of the gas phase water molecule and to the core ionization spectrum of the [Fe(H2O)6](2+) complex. The results show good agreement with the experimental data obtained in this work, whereas the sudden approximation demonstrates distinct deviations from experiments.

Experimental investigation of linear and nonlinear wave systems: A quantum chaos approach

NASA Astrophysics Data System (ADS)

Neicu, Toni

2002-09-01

An experimental and numerical study of linear and nonlinear wave systems using methods and ideas developed from quantum chaos is presented. We exploit the analogy of the wave equation for the flexural modes of a thin clover-shaped acoustic plate to the stationary solutions of the Schrodinger wave equation for a quantum clover-shaped billiard, a generic system that has regular and chaotic regions in its phase space. We observed periodic orbits in the spectral properties of the acoustic plate, the first such definitive acoustic experiment. We also solved numerically the linear wave equation of the acoustic plate for the first few hundred eigenmodes. The Fourier transform of the eigenvalues show peaks corresponding to the principal periodic orbits of the classical billiard. The signatures of the periodic orbits in the spectra were unambiguously verified by deforming one edge of the plate and observing that only the peaks corresponding to the orbits that hit this edge changed. The statistical measures of the eigenvalues are intermediate between universal forms for completely integrable and chaotic systems. The density distribution of the eigenfunctions agrees with the Porter-Thomas formula of chaotic systems. The viscosity dependence and effects of nonlinearity on the Faraday surface wave patterns in a stadium geometry were also investigated. The ray dynamics inside the stadium, a paradigm of quantum chaos, is completely chaotic. The majority of the observed patterns of the orbits resemble three eigenstates of the stadium: the bouncing ball, longitudinal, and bowtie patterns. We observed many disordered patterns that increase with the viscosity. The experimental results were analyzed using recent theoretical work that explains the suppression of certain modes. The theory also predicts that the perimeter dissipation is too strong for whispering gallery modes, which contradicts our observations of these modes for a fluid with low viscosity. Novel vortex patterns were observed in a strongly nonlinear, dissipative granular system of vertically vibrated rods. Above a critical packing fraction, moving domains of nearly vertical rods were seen to coexist with horizontal rods. The vertical domains coarsen to form several large vortices, which were driven by the anisotropy and inclination of the rods.

Radio and Plasma Wave Observations at Saturn from Cassini's Approach and First Orbit

NASA Technical Reports Server (NTRS)

Gurnett, D. A.; Kurth, W. S.; Haspodarsky, G. B.; Persoon, A. M.; Averkamp, T. F.; Cecconi, B.; Lecacheux, A.; Zarka, P.; Canu, P.; Cornilleau-Wehrlin, N.

2005-01-01

We report data from the Cassini radio and plasma wave instrument during the approach and first orbit at Saturn. During the approach, radio emissions from Saturn showed that the radio rotation period is now 10 hours 45 minutes 45 k 36 seconds, about 6 minutes longer than measured by Voyager in 1980 to 1981. In addition, many intense impulsive radio signals were detected from Saturn lightning during the approach and first orbit. Some of these have been linked to storm systems observed by the Cassini imaging instrument. Within the magnetosphere, whistler-mode auroral hiss emissions were observed near the rings, suggesting that a strong electrodynamic interaction is occurring in or near the rings.

Photoelectron Diffraction from Valence States of Oriented Molecules

NASA Astrophysics Data System (ADS)

Krüger, Peter

2018-06-01

The angular distribution of photoelectrons emitted from valence states of oriented molecules is investigated. The principles underlying the angular pattern formation are explained in terms of photoelectron wave interference, caused by initial state delocalization and final state photoelectron scattering. Computational approaches to photoelectron spectroscopy from molecules are briefly reviewed. Here a combination of molecular orbital calculations for the initial state and multiple scattering theory for the photoelectron final state is used and applied to the 3σ and 4σ orbitals of nitrogen and the highest occupied molecular orbital of pentacene. Appreciable perpendicular emission and circular dichroism in angular distributions is found, two effects that cannot be described by the popular plane wave approximation to the photoelectron final state.

Measurements by the plasma diagnostics package on STS-3

NASA Technical Reports Server (NTRS)

Shawhan, S. D.; Murphy, G. B.

1982-01-01

A comprehensive set of measurements about the orbiter environment are provided by the plasma diagnostics package (PDP). Ion and electron particle densities, energies, and spatial distribution functions; ion mass for identification of particular molecular ion species; and magnetic fields, electric fields and electromagnetic waves over a broad frequency range are studied. Shuttle environmental measurements will be made both on the pallet and, by use of the remote manipulator system (RMS), the PDP will be maneuvered in and external to the bay area to continue environmental measurements and to carry on a joint plasma experiment with the Utah State University fast-pulsed electron generator. Results of orbiter environment EMI measurements and S-band field strengths as well as preliminary results from wake search operations indicating wake boundary identifiers are reported.

Analytical spectrum for a Hamiltonian of quantum dots with Rashba spin-orbit coupling

NASA Astrophysics Data System (ADS)

Dossa, Anselme F.; Avossevou, Gabriel Y. H.

2014-12-01

We determine the analytical solution for a Hamiltonian describing a confined charged particle in a quantum dot, including Rashba spin-orbit coupling and Zeeman splitting terms. The approach followed in this paper is straightforward and uses the symmetrization of the wave function's components. The eigenvalue problem for the Hamiltonian in Bargmann's Hilbert space reduces to a system of coupled first-order differential equations. Then we exploit the symmetry in the system to obtain uncoupled second-order differential equations, which are found to be the Whittaker-Ince limit of the confluent Heun equations. Analytical expressions as well as numerical results are obtained for the spectrum. One of the main features of such models, namely, the level splitting, is present through the spectrum obtained in this paper.

On the Highest Oxidation States of Metal Elements in MO4 Molecules (M = Fe, Ru, Os, Hs, Sm, and Pu).

PubMed

Huang, Wei; Xu, Wen-Hua; Schwarz, W H E; Li, Jun

2016-05-02

Metal tetraoxygen molecules (MO4, M = Fe, Ru, Os, Hs, Sm, Pu) of all metal atoms M with eight valence electrons are theoretically studied using density functional and correlated wave function approaches. The heavier d-block elements Ru, Os, Hs are confirmed to form stable tetraoxides of Td symmetry in (1)A1 electronic states with empty metal d(0) valence shell and closed-shell O(2-) ligands, while the 3d-, 4f-, and 5f-elements Fe, Sm, and Pu prefer partial occupation of their valence shells and peroxide or superoxide ligands at lower symmetry structures with various spin couplings. The different geometric and electronic structures and chemical bonding types of the six iso-stoichiometric species are explained in terms of atomic orbital energies and orbital radii. The variations found here contribute to our general understanding of the periodic trends of oxidation states across the periodic table.

Projected Hybrid Orbitals: A General QM/MM Method

PubMed Central

2015-01-01

A projected hybrid orbital (PHO) method was described to model the covalent boundary in a hybrid quantum mechanical and molecular mechanical (QM/MM) system. The PHO approach can be used in ab initio wave function theory and in density functional theory with any basis set without introducing system-dependent parameters. In this method, a secondary basis set on the boundary atom is introduced to formulate a set of hybrid atomic orbtials. The primary basis set on the boundary atom used for the QM subsystem is projected onto the secondary basis to yield a representation that provides a good approximation to the electron-withdrawing power of the primary basis set to balance electronic interactions between QM and MM subsystems. The PHO method has been tested on a range of molecules and properties. Comparison with results obtained from QM calculations on the entire system shows that the present PHO method is a robust and balanced QM/MM scheme that preserves the structural and electronic properties of the QM region. PMID:25317748

Gravitational wave detection in space

NASA Astrophysics Data System (ADS)

Ni, Wei-Tou

Gravitational Wave (GW) detection in space is aimed at low frequency band (100nHz-100mHz) and middle frequency band (100mHz-10Hz). The science goals are the detection of GWs from (i) Supermassive Black Holes; (ii) Extreme-Mass-Ratio Black Hole Inspirals; (iii) Intermediate-Mass Black Holes; (iv) Galactic Compact Binaries and (v) Relic GW Background. In this paper, we present an overview on the sensitivity, orbit design, basic orbit configuration, angular resolution, orbit optimization, deployment, time-delay interferometry (TDI) and payload concept of the current proposed GW detectors in space under study. The detector proposals under study have arm length ranging from 1000km to 1.3 × 109km (8.6AU) including (a) Solar orbiting detectors — (ASTROD Astrodynamical Space Test of Relativity using Optical Devices (ASTROD-GW) optimized for GW detection), Big Bang Observer (BBO), DECi-hertz Interferometer GW Observatory (DECIGO), evolved LISA (e-LISA), Laser Interferometer Space Antenna (LISA), other LISA-type detectors such as ALIA, TAIJI etc. (in Earthlike solar orbits), and Super-ASTROD (in Jupiterlike solar orbits); and (b) Earth orbiting detectors — ASTROD-EM/LAGRANGE, GADFLI/GEOGRAWI/g-LISA, OMEGA and TIANQIN.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Granados, Carlos; Weiss, Christian

The nucleon's peripheral transverse charge and magnetization densities are computed in chiral effective field theory. The densities are represented in first-quantized form, as overlap integrals of chiral light-front wave functions describing the transition of the nucleon to soft pion-nucleon intermediate states. The orbital motion of the pion causes a large left-right asymmetry in a transversely polarized nucleon. As a result, the effect attests to the relativistic nature of chiral dynamics [pion momenta k = O(M π)] and could be observed in form factor measurements at low momentum transfer.

Theoretical studies of superconductivity in doped BaCoSO

NASA Astrophysics Data System (ADS)

Qin, Shengshan; Li, Yinxiang; Zhang, Qiang; Le, Congcong; Hu, Jiangping

2018-06-01

We investigate superconductivity that may exist in the doped BaCoSO, a multi-orbital Mott insulator with a strong antiferromagnetic ground state. The superconductivity is studied in both t-J type and Hubbard type multi-orbital models by mean field approach and random phase approximation (RPA) analysis. Even if there is no C 4 rotational symmetry, it is found that the system still carries a d-wave like pairing symmetry state with gapless nodes and sign changed superconducting order parameters on Fermi surfaces. The results are largely doping insensitive. In this superconducting state, the three {t_{{2_g}}} orbitals have very different superconducting form factors in momentum space. In particular, the intra-orbital pairing of the {d_{{x^2} - {y^2}}} orbital has an s-wave like pairing form factor. The two methods also predict very different pairing strength on different parts of Fermi surfaces. These results suggest that BaCoSO and related materials can be a new ground to test and establish fundamental principles for unconventional high temperature superconductivity.

Orbital and spin parts of energy currents for electromagnetic waves through spatially inhomogeneous media

NASA Astrophysics Data System (ADS)

Lee, Hyoung-In; Mok, Jinsik

2018-05-01

We investigate electromagnetic waves propagating through non-magnetic and loss-free dielectric media, but with spatially inhomogeneous refractive indices. We derive hence a set of analytic formulae for conservation laws and energy-current (Poynting) vector. As a result, we deduce that the energy-current vector cannot be neatly separated into its orbital and spin parts in contrast to the cases with spatially homogeneous media. In addition, we present physical interpretations of the two additional terms due to spatial material inhomogeneity.

Shuttle Orbiter tethered subsatellite for exploring and tapping space plasmas

NASA Technical Reports Server (NTRS)

Banks, P. M.; Williamson, P. R.; Oyama, K. I.

1981-01-01

Consideration is given to the possibilities for studies in space plasma physics offered by a subsatellite mechanically tethered above the Space Shuttle Orbiter by a long conducting wire. The proposed experiment, designated the Shuttle Electrodynamic Tether Systems (SETS) is based on the concept of collecting electrons at the subsatellite and ejecting them from the Orbiter, made possible by the emf generated by the motion of the tether across geomagnetic field lines. The power generated in this manner can be used both for practical purposes within the Orbiter and for the creation of large-amplitude plasma and electromagnetic waves within the surrounding plasma. For a conducting spherical subsatellite 30 m in diameter with a 10-km tether drawing 1 A, calculations show that emfs on the order of 1000-2000 V and energy dissipation of as much as 10,000 W can be obtained, accompanied by the generation of two regions of net electric charge in the ionosphere. Scientific studies considered for SETS include the measurement of MHD waves artificially generated in the ionosphere, the investigation of current-driven plasma instabilities, VLF wave generation and the simulation of electrodynamics associated with the motion of celestial bodies through plasma.

Small-scale plasma, magnetic, and neutral density fluctuations in the nightside Venus ionosphere

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoegy, W.R.; Brace, L.H.; Kasprazak, W.T.

1990-04-01

Pioneer Venus orbiter measurements have shown that coherent small-scale waves exist in the electron density, the electron temperature, and the magnetic field in the lower ionosphere of Venus just downstream of the solar terminator (Brace et al., 1983). The waves become less regular and less coherent at larger solar zenith angles, and Brace et al. suggested that these structures may have evolved from the terminator waves as they are convected into the nightside ionosphere, driven by the day-to-night plasma pressure gradient. In this paper the authors describe the changes in wave characteristics with solar zenith angle and show that themore » neutral gas also has related wave characteristics, probably because of atmospheric gravity waves. The plasma pressure exceeds the magnetic pressure in the nightside ionosphere at these altitudes, and thus the magnetic field is carried along and controlled by the turbulent motion of the plasma, but the wavelike nature of the thermosphere may also be coupled to the plasma and magnetic structure. They show that there is a significant coherence between the ionosphere, thermosphere, and magnetic parameters at altitudes below about 185 km, a coherence which weakens in the antisolar region. The electron temperature and density are approximately 180{degree} out of phase and consistently exhibit the highest correlation of any pair of variables. Waves in the electron and neutral densities are moderately correlated on most orbits, but with a phase difference that varies within each orbit. The average electron temperature is higher when the average magnetic field is more horizontal; however, the correlation between temperature and dip angle does not extend to individual wave structures observed within a satellite pass, particularly in the antisolar region.« less

Effects of ULF waves on local and global energetic particles: Particle energy and species dependences

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, L. Y.; Yu, J.; Cao, J. B.

After 06:13 UT on 24 August 2005, an interplanetary shock triggers large-amplitude ultralow-frequency (ULF) waves (|δB| ≥ 15 nT) in the Pc4–Pc5 wave band (1.6–9 mHz) near the noon geosynchronous orbit (6.6 RE). The local and global effects of ULF waves on energetic particles are observed by five Los Alamos National Laboratory satellites at different magnetic local times. The large-amplitude ULF waves cause the synchronous oscillations of energetic electrons and protons (≥75 keV) at the noon geosynchronous orbit. When the energetic particles have a negative phase space density radial gradient, they undergo rapid outward radial diffusion and loss in themore » wave activity region. In the particle drift paths without strong ULF waves, only the rapidly drifting energetic electrons (≥225 keV) display energy-dispersive oscillations and flux decays, whereas the slowly drifting electrons (<225 keV) and protons (75–400 keV) have no ULF oscillation and loss feature. When the dayside magnetopause is compressed to the geosynchronous orbit, most of energetic electrons and protons are rapidly lost because of open drift trajectories. Furthermore, the global and multicomposition particle measurements demonstrate that the effect of ULF waves on nonlocal particle flux depends on the particle energy and species, whereas magnetopause shadowing effect is independent of the energetic particle species. For the rapidly drifting outer radiation belt particles (≥225 keV), nonlocal particle loss/acceleration processes could also change their fluxes in the entire drift trajectory in the absence of “ Dst effect” and substorm injection.« less

Effects of ULF waves on local and global energetic particles: Particle energy and species dependences

DOE PAGES

Li, L. Y.; Yu, J.; Cao, J. B.; ...

2016-11-05

After 06:13 UT on 24 August 2005, an interplanetary shock triggers large-amplitude ultralow-frequency (ULF) waves (|δB| ≥ 15 nT) in the Pc4–Pc5 wave band (1.6–9 mHz) near the noon geosynchronous orbit (6.6 RE). The local and global effects of ULF waves on energetic particles are observed by five Los Alamos National Laboratory satellites at different magnetic local times. The large-amplitude ULF waves cause the synchronous oscillations of energetic electrons and protons (≥75 keV) at the noon geosynchronous orbit. When the energetic particles have a negative phase space density radial gradient, they undergo rapid outward radial diffusion and loss in themore » wave activity region. In the particle drift paths without strong ULF waves, only the rapidly drifting energetic electrons (≥225 keV) display energy-dispersive oscillations and flux decays, whereas the slowly drifting electrons (<225 keV) and protons (75–400 keV) have no ULF oscillation and loss feature. When the dayside magnetopause is compressed to the geosynchronous orbit, most of energetic electrons and protons are rapidly lost because of open drift trajectories. Furthermore, the global and multicomposition particle measurements demonstrate that the effect of ULF waves on nonlocal particle flux depends on the particle energy and species, whereas magnetopause shadowing effect is independent of the energetic particle species. For the rapidly drifting outer radiation belt particles (≥225 keV), nonlocal particle loss/acceleration processes could also change their fluxes in the entire drift trajectory in the absence of “ Dst effect” and substorm injection.« less

Future Drag Measurements from Venus Express

NASA Astrophysics Data System (ADS)

Keating, Gerald; Mueller-Wodarg, Ingo; Forbes, Jeffrey M.; Yelle, Roger; Bruinsma, Sean; Withers, Paul; Lopez-Valverde, Miguel Angel; Theriot, Res. Assoc. Michael; Bougher, Stephen

Beginning in July 2008 during the Venus Express Extended Mission, the European Space Agency will dramatically drop orbital periapsis from near 250km to near 180km above the Venus North Polar Region. This will allow orbital decay measurements of atmospheric densities to be made near the Venus North Pole by the VExADE (Venus Express Atmospheric Drag Experiment) whose team leader is Ingo Mueller-Wodarg. VExADE consists of two parts VExADE-ODA (Orbital Drag Analysis from radio tracking data) and VExADE-ACC (Accelerometer in situ atmospheric density measurements). Previous orbital decay measurements of the Venus thermosphere were obtained by Pioneer Venus from the 1970's into the 1990's and from Magellan in the 1990's. The major difference is that the Venus Express will provide measurements in the North Polar Region on the day and night sides, while the earlier measurements were obtained primarily near the equator. The periapsis will drift upwards in altitude similar to the earlier spacecraft and then be commanded down to its lower original values. This cycle in altitude will allow estimates of vertical structure and thus thermospheric temperatures in addition to atmospheric densities. The periapsis may eventually be lowered even further so that accelerometers can more accurately obtain density measurements of the polar atmosphere as a function of altitude, latitude, longitude, local solar time, pressure, Ls, solar activity, and solar wind on each pass. Bias in accelerometer measurements will be determined and corrected for by accelerometer measurements obtained above the discernable atmosphere on each pass. The second experiment, VExADE-ACC, is similar to the accelerometer experiments aboard Mars Global Surveyor, Mars Odyssey, and Mars Reconnaissance Orbiter that carried similar accelerometers in orbit around Mars. The risk involved in the orbital decay and accelerometer measurements is minimal. We have not lost any spacecraft orbiting Venus or Mars due to unexpected thermospheric drag effects over the last 30 years. The Venus Express drag experiments will allow a global empirical model of the thermosphere to emerge. This new model will be a substantial improvement over the Venus International Reference Atmosphere, which was based principally on near equatorial measurements. General Circulation Models (GCM's) and other models will be generated that are in fair accord with the empirical models. The experiment may help us understand, on a global scale, tides, winds, gravity waves, planetary waves and the damping of waves. Comparisons will be made between low and high latitude results; between the middle and upper atmosphere; and with other instruments that provide information from current and previous measurements. The character of the sharp temperature gradient near the day/night terminator needs to be studied at all latitudes. The cryosphere we discovered on the nightside needs to be studied at high latitudes. The vortex dipole over the North Pole surrounded by a colder "collar" needs to be analyzed to identify how wave activity extends into the polar thermosphere. We have already discovered super-rotation in the equatorial thermosphere, but we need to study 4-day super-rotation at higher latitudes to obtain a global picture of the thermosphere. The observed global cooling from radiative effects of 15 micron excitation of CO2 by atomic oxygen should improve our understanding of global thermospheric cooling on Earth and Mars as well.

Design of a mission network system using SpaceWire for scientific payloads onboard the Arase spacecraft

NASA Astrophysics Data System (ADS)

Takashima, Takeshi; Ogawa, Emiko; Asamura, Kazushi; Hikishima, Mitsuru

2018-05-01

Arase is a small scientific satellite program conducted by the Institute of Space and Astronautical Science/Japan Aerospace Exploration Agency, which is dedicated to the detailed study of the radiation belts around Earth through in situ observations. In particular, the goal is to directly observe the interaction between plasma waves and particles, which cause the generation of high-energy electrons. To observe the waves and particles in detail, we must record large volumes of burst data with high transmission rates through onboard mission network systems. For this purpose, we developed a high-speed and highly reliable mission network based on SpaceWire, as well as a new and large memory data recorder equipped with a data search function based on observation time (the time index, TI, is the satellite time starting from when the spacecraft is powered on.) with respect to the orbital data generated in large quantities. By adopting a new transaction concept of a ring topology network with SpaceWire, we could secure a redundant mission network system without using large routers and having to suppress the increase in cable weight. We confirmed that their orbit performs as designed.[Figure not available: see fulltext.

Detection of Gravitational Wave Emission by Supermassive Black Hole Binaries Through Tidal Disruption Flares.

PubMed

Hayasaki, Kimitake; Loeb, Abraham

2016-10-21

Galaxy mergers produce supermassive black hole binaries, which emit gravitational waves prior to their coalescence. We perform three-dimensional hydrodynamic simulations to study the tidal disruption of stars by such a binary in the final centuries of its life. We find that the gas stream of the stellar debris moves chaotically in the binary potential and forms accretion disks around both black holes. The accretion light curve is modulated over the binary orbital period owing to relativistic beaming. This periodic signal allows to detect the decay of the binary orbit due to gravitational wave emission by observing two tidal disruption events that are separated by more than a decade.

Detection of Gravitational Wave Emission by Supermassive Black Hole Binaries Through Tidal Disruption Flares

PubMed Central

Hayasaki, Kimitake; Loeb, Abraham

2016-01-01

Galaxy mergers produce supermassive black hole binaries, which emit gravitational waves prior to their coalescence. We perform three-dimensional hydrodynamic simulations to study the tidal disruption of stars by such a binary in the final centuries of its life. We find that the gas stream of the stellar debris moves chaotically in the binary potential and forms accretion disks around both black holes. The accretion light curve is modulated over the binary orbital period owing to relativistic beaming. This periodic signal allows to detect the decay of the binary orbit due to gravitational wave emission by observing two tidal disruption events that are separated by more than a decade. PMID:27767188

Dual-polarization and dual-mode orbital angular momentum radio vortex beam generated by using reflective metasurface

NASA Astrophysics Data System (ADS)

Yu, Shixing; Li, Long; Shi, Guangming

2016-08-01

A metasurface, which is composed of printed cross-dipole elements with different arm lengths, is designed, fabricated, and experimentally demonstrated to generate orbital angular momentum (OAM) vortex waves of dual polarizations and dual modes in the radio frequency domain simultaneously. The prototype of a practical metasurface is fabricated and measured to validate the results of theoretical analysis and design at 5.8 GHz. Numerical and experimental results verify that vortex waves with dual OAM modes and dual polarizations can be flexibly generated by using a reflective metasurface. The proposed method paves a way to generate diverse OAM vortex waves for radio frequency and microwave wireless communication applications.

Response of thermal ions to electromagnetic ion cyclotron waves

NASA Technical Reports Server (NTRS)

Anderson, B. J.; Fuselier, S. A.

1994-01-01

Electromagnetic ion cyclotron waves generated by 10 - 50 keV protons in the Earth's equatorial magnetosphere will interact with the ambient low-energy ions also found in this region. We examine H(+) and He(+) distribution functions from approx. equals 1 to 160 eV using the Hot Plasma Composition Experiment instrument on AMPTE/CCE to investigate the thermal ion response to the waves. A total of 48 intervals were chosen on the basis of electromagnetic ion cyclotron (EMIC) wave activity: 24 with prevalent EMIC waves and 24 with no EMIC waves observed on the orbit. There is a close correlation between EMIC waves and perpendicular heated ion distributions. For protons the perpendicular temperature increase is modest, about 5 eV, and is always observed at 90 deg pitch angles. This is consistent with a nonresonant interaction near the equator. By contrast, He(+) temperatures during EMIC wave events averaged 35 eV and sometimes exceeded 100 eV, indicating stronger interaction with the waves. Furthermore, heated He(+) ions have X-type distributions with maximum fluxes occurring at pitch angles intermediate between field-aligned and perpendicular directions. The X-type He(+) distributions are consistent with a gyroresonant interaction off the equator. The concentration of He(+) relative to H(+) is found to correlate with EMIC wave activity, but it is suggested that the preferential heating of He(+) accounts for the apparent increase in relative He(+) concentration by increasing the proportion of He(+) detected by the ion instrument.

Dynamic localization in optical and Zeeman lattices in the presence of spin-orbit coupling

NASA Astrophysics Data System (ADS)

Kartashov, Yaroslav V.; Konotop, Vladimir V.; Zezyulin, Dmitry A.; Torner, Lluis

2016-12-01

The dynamic localization of a two-level atom in a periodic potential under the action of spin-orbit coupling and a weak harmonically varying linear force is studied. We consider optical and Zeeman potentials that are either in phase or out of phase in two spinor components, respectively. The expectation value for the position of the atom after one oscillation period of the linear force is recovered in authentic resonances or in pseudoresonances. The frequencies of the linear force corresponding to authentic resonances are determined by the band structure of the periodic potential and are affected by the spin-orbit coupling. The width or dispersion of the wave packet in authentic resonances is usually minimal. The frequencies corresponding to pseudoresonances do not depend on the type of potential and on the strength of the spin-orbit coupling, while the evolution of excitations at the corresponding frequencies is usually accompanied by significant dispersion. Pseudoresonances are determined by the initial phase of the linear force and by the quasimomentum of the wave packet. Due to the spinor nature of the system, the motion of the atom is accompanied by periodic, but not harmonic, spin oscillations. Under the action of spin-orbit coupling the oscillations of the wave packet can be nearly completely suppressed in optical lattices. Dynamic localization in Zeeman lattices is characterized by doubling of the resonant oscillation periods due to band crossing at the boundary of the Brillouin zone. We also show that higher harmonics in the Fourier expansion of the energy band lead to effective dispersion, which can be strong enough to prevent dynamic localization of the Bloch wave packet.

Pan and Waves

NASA Image and Video Library

2013-07-08

The shepherd moon Pan orbits Saturn in the Encke gap while the A ring surrounding the gap displays wave features created by interactions between the ring particles and Saturnian moons in this image from NASA Cassini spacecraft.

Structure of the Mimas 5:3 Bending Wave in Saturn's Rings

NASA Astrophysics Data System (ADS)

Sega, Daniel D.; Colwell, Josh E.

2016-10-01

Saturn's moon Mimas is on an inclined orbit with several strong vertical orbital resonances in Saturn's rings. The 5:3 inner vertical resonance with Mimas lies in the outer A ring and produces a prominent spiral bending wave (BW) that propagates away from Mimas. While dozens of density waves in Saturn's rings have been analyzed to determine local surface mass densities and viscosities, the number of bending waves is limited by the requirement for a moon on an inclined orbit and because, unlike the Lindblad resonances that excite density waves, there can be no first order vertical resonances. The Mimas 5:3 BW is the most prominent in the ring system. Bending wave theory was initially developed by Shu et al. (1983, Icarus, 53, 185-206) following the Voyager encounters with Saturn. Later, Gresh et al. (1986, Icarus, 68, 481-502) modeled radio science occultation data of the Mimas 5:3 BW with an imperfect fit to the theory. The multitude of high resolution stellar occultations observed by Cassini UVIS provides an opportunity to reconstruct the full three-dimensional structure of this wave and learn more about local ring properties. Occultations at high elevation angles out of the ring plane are insensitive to the wave structure due to the small angles of the vertical warping of the rings in the wave. They thus reveal the underlying structure in the wave region. There is a symmetric increase in optical depth throughout the Mimas 5:3 BW region. This may be due to an increase in the abundance of small particles without a corresponding increase in surface mass density. We include this feature in a ray-tracing model of the vertical structure of the wave and fit it to multiple UVIS occultations. The observed amplitude of the wave and its damping behavior of are not well-described by the Shu et al. model, which assumes a fluid-like damping mechanism. A different damping behavior of the ring, perhaps radially varying across the wave region due to differences in the particle size distribution and/or structure of the self-gravity wakes in the ring, is needed to match observations.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Kuang; Libisch, Florian; Carter, Emily A., E-mail: eac@princeton.edu

We report a new implementation of the density functional embedding theory (DFET) in the VASP code, using the projector-augmented-wave (PAW) formalism. Newly developed algorithms allow us to efficiently perform optimized effective potential optimizations within PAW. The new algorithm generates robust and physically correct embedding potentials, as we verified using several test systems including a covalently bound molecule, a metal surface, and bulk semiconductors. We show that with the resulting embedding potential, embedded cluster models can reproduce the electronic structure of point defects in bulk semiconductors, thereby demonstrating the validity of DFET in semiconductors for the first time. Compared to ourmore » previous version, the new implementation of DFET within VASP affords use of all features of VASP (e.g., a systematic PAW library, a wide selection of functionals, a more flexible choice of U correction formalisms, and faster computational speed) with DFET. Furthermore, our results are fairly robust with respect to both plane-wave and Gaussian type orbital basis sets in the embedded cluster calculations. This suggests that the density functional embedding method is potentially an accurate and efficient way to study properties of isolated defects in semiconductors.« less

Brønsted acidity of protic ionic liquids: a modern ab initio valence bond theory perspective.

PubMed

Patil, Amol Baliram; Mahadeo Bhanage, Bhalchandra

2016-09-21

Room temperature ionic liquids (ILs), especially protic ionic liquids (PILs), are used in many areas of the chemical sciences. Ionicity, the extent of proton transfer, is a key parameter which determines many physicochemical properties and in turn the suitability of PILs for various applications. The spectrum of computational chemistry techniques applied to investigate ionic liquids includes classical molecular dynamics, Monte Carlo simulations, ab initio molecular dynamics, Density Functional Theory (DFT), CCSD(t) etc. At the other end of the spectrum is another computational approach: modern ab initio Valence Bond Theory (VBT). VBT differs from molecular orbital theory based methods in the expression of the molecular wave function. The molecular wave function in the valence bond ansatz is expressed as a linear combination of valence bond structures. These structures include covalent and ionic structures explicitly. Modern ab initio valence bond theory calculations of representative primary and tertiary ammonium protic ionic liquids indicate that modern ab initio valence bond theory can be employed to assess the acidity and ionicity of protic ionic liquids a priori.

Study of transionospheric signal scintillation: Quasi- particle approach

NASA Astrophysics Data System (ADS)

Lyle, Ruthie D.

1998-07-01

A quasi-particle approach is applied to study amplitude scintillation of transionospheric signals caused by Bottomside Sinusoidal (BSS) irregularities. The quasi- particle method exploits wave-particle duality, viewing the wave as a distribution of quasi-particles. This is accomplished by transforming the autocorrelation of the wave function into a Wigner distribution function, which serves as a distribution of quasi-particles in the (/vec r,/ /vec k) phase space. The quasi-particle distribution at any instant of time represents the instantaneous state of the wave. Scattering of the signal by the ionospheric irregularities is equivalent to the evolution of the quasi-particle distribution, due to the collision of the quasi-particles with objects arising from the presence of the BSS irregularities. Subsequently, the perturbed quasi-particle distribution facilitates the computation of average space time propagation properties of the wave. Thus, the scintillation index S4 is determined. Incorporation of essential BSS features in the analysis is accomplished by analytically modeling the power spectrum of the BSS irregularities measured in-situ by the low orbiting Atmosphere-E (AE - E) Satellite. The effect of BSS irregularities on transionospheric signals has been studied. The numerical results agree well with multi-satellite scintillation observations made at Huancayo Peru in close time correspondence with BSS irregularities observed by the AE - E satellite over a few nights (December 8-11, 1979). During this period, the severity of the scintillation varied from moderate to intense, S4 = 0.1-0.8.

Significant initial results from the environmental measurements experiment on ATS-6

NASA Technical Reports Server (NTRS)

Fritz, T. A.; Arthur, C. W.; Blake, J. B.; Coleman, P. J., Jr.; Corrigan, J. P.; Cummings, W. D.; Deforest, S. E.; Erickson, K. N.; Konradi, A.; Lennartsson, W.

1977-01-01

The Applications Technology Satellite (ATS-6), launched into synchronous orbit on 30 May 1974, carried a set of six particle detectors and a triaxial fluxgate magnetometer. The particle detectors were able to determine the ion and electron distribution functions from 1 to greater than 10 to the 8th power eV. It was found that the magnetic field is weaker and more tilted than predicted by models which neglect internal plasma and that there is a seasonal dependence to the magnitude and tilt. ATS-6 magnetic field measurements showed the effects of field-aligned currents associated with substorms, and large fluxes of field-aligned particles were observed with the particle detectors. Encounters with the plasmasphere revealed the existence of warm plasma with temperatures up to 30 eV. A variety of correlated waves in both the particles and fields were observed: pulsation continuous oscillations, seen predominantly in the plasmasphere bulge; ultralow frequency (ULF) standing waves; ring current proton ULF waves; and low frequency waves that modulate the energetic electrons. In additon, large scale waves on the energetic-ion-trapping boundary were observed, and the intensity of energetic electrons was modulated in association with the passage of sector boundaries of the interplanetary magnetic field.

Submillimeter Wave Astronomy Satellite (SWAS) Launch and Early Orbit Support Experiences

NASA Technical Reports Server (NTRS)

Kirschner, S.; Sedlak, J.; Challa, M.; Nicholson, A.; Sande, C.; Rohrbaugh, D.

1999-01-01

The Submillimeter Wave Astronomy Satellite (SWAS) was successfully launched on December 6, 1998 at 00:58 UTC. The two year mission is the fourth in the series of Small Explorer (SMEX) missions. SWAS is dedicated to the study of star formation and interstellar chemistry. SWAS was injected into a 635 km by 650 km orbit with an inclination of nearly 70 deg by an Orbital Sciences Corporation Pegasus XL launch vehicle. The Flight Dynamics attitude and navigation teams supported all phases of the early mission. This support included orbit determination, attitude determination, real-time monitoring, and sensor calibration. This paper reports the main results and lessons learned concerning navigation, support software, star tracker performance, magnetometer and gyroscope calibrations, and anomaly resolution. This includes information on spacecraft tip-off rates, first-day navigation problems, target acquisition anomalies, star tracker anomalies, and significant sensor improvements due to calibration efforts.

On some basic principles of the wave planetology illustrated by real shapes and tectonic patterns of celestial bodies

NASA Astrophysics Data System (ADS)

Kochemasov, G. G.

2011-10-01

The physical background. Celestial bodies move in orbits and keep them due to equality of centrifugal and attractio n forces. These forces are oppositely directed. There is a third force -the inert ia-gravity one directed at the right angle to mentioned above and, thus, not interfering with them (Fig. 1). This force is caused by moving all celestial bodies in non -circular keplerian orbits with periodically changing accelerations. A clear illustration of status of this third force is a stretched rope never achieving a straight line because of the not compensated rope weight acting at the right angle to the stretching force s. In the cas e of cosmic bodies this "not compens ated" inertia-gravity force is absorbed in a cosmic body mass making this mass to warp, undulate. This warping in form of standing waves in rotating bodies is decomposed in four interfering direct ions (ortho - and diagonal) (Fig. 2) producing uplifted (+, ++), subsided (-, --) and neutral (0) blocks (Fig. 2). An interfe rence of fundamental waves 1 long 2π R ma kes always pres ent in bodies tectonic dichotomy: an oppos ition of two hemispheres-segments - one uplifted, another subsided (Fig. 2-6). The first overtone of the wave 1 - wave 2 long πR ma kes tectonic sectors superimposed on segments -hemispheres (Fig. 2, 7, 8). Along with the segment -sectoral pattern in cosmic bodies tectonic granulation develops (Fig. 9, 10). The granule sizes are inversely proportional to orbital frequencies [1-3]. The sectoral tectonic blocks are clearly visible also on Venus and icy satellites of Saturn, especially on polar views. Earth and photosphere are remarkable reference points of this fundamental dependence: orbits - tectonic granulation (Fig. 9, 10).

Electromagnetic Quasi-periodic Whistler-Mode Bursts during Ring Grazing Passes

NASA Astrophysics Data System (ADS)

Farrell, W. M.; Morooka, M. W.; Wahlund, J. E.; Kurth, W. S.; Hospodarsky, G.; MacDowall, R. J.; Mitchell, D. G.; Gurnett, D. A.; Krupp, N.; Roussos, E.; Kollmann, P.

2017-12-01

In the 2016-2017 time-frame, the Cassini spacecraft made a set of over 20 nearly identical Saturn orbital passes with closest approach at the outer edge of the F-ring. These passes are now called `Ring Grazing' orbits. During nearly every one of these orbits, quasi-periodic (QP) whistler-mode bursts were detected at mid-southern latitudes between -57o and -22o. During these ring grazing orbits, the spacecraft had an extended period of time where the trajectory 'hugged' the L 13 field line along its southern path when these bursts were detected. As such, we conclude that the 1 hr periodicity is not a spatial effect but a true temporal effect. In about 2/3 of the cases, there was wave activity observed above the local electron cyclotron frequency. We note that there have been previous reports of these QP whistler-mode burst in direct correlation with energetic auroral electron bursts, and we now also present the use of relativist electron cyclotron resonance theory to examine the wave-electron interactions. While in the past these waves have been considered a form of electrostatic auroral hiss, we suggest herein that the high energy of the electrons is more strongly coupled to the electromagnetic portion of the whistler-mode branch. In this presentation, we will provide more information on the wave character, and suggest the non-unique possibility that mode coupling is involved in creating emissions above the electron cyclotron frequency.

Longshore Sediment Transport Rate Calculated Incorporating Wave Orbital Velocity Fluctuations

DTIC Science & Technology

2006-09-01

distribution of longshore sediment transport in the surf zone is necessary in the design and planning of groins, jetties, weirs and pipeline landfalls...transported by any current. Breaker height is defined as the vertical distance between the wave crest and the preceding wave trough at incipient...terminology; spilling breakers occur if the wave crest becomes unstable and flows down the front face of the wave producing a foamy water surface; plunging

Statistics of EMIC Rising Tones Observed by the Van Allen Probes

NASA Astrophysics Data System (ADS)

Sigsbee, K. M.; Kletzing, C.; Smith, C. W.; Santolik, O.

2017-12-01

We will present results from an ongoing statistical study of electromagnetic ion cyclotron (EMIC) wave rising tones observed by the Van Allen Probes. Using data from the Electric and Magnetic Field Instrument Suite and Integrated Science (EMFISIS) fluxgate magnetometer, we have identified orbits by both Van Allen Probes with EMIC wave events from the start of the mission in fall 2012 through fall 2016. Orbits with EMIC wave events were further examined for evidence of rising tones. Most EMIC wave rising tones were found during H+ band EMIC wave events. In Fourier time-frequency power spectrograms of the fluxgate magnetometer data, H+ band rising tones generally took the form of triggered emission type events, where the discrete rising tone structures rapidly rise in frequency out of the main band of observed H+ EMIC waves. A smaller percentage of EMIC wave rising tone events were found in the He+ band, where rising tones may appear as discrete structures with a positive slope embedded within the main band of observed He+ EMIC waves, similar in appearance to whistler-mode chorus elements. Understanding the occurrence rate and properties of rising tone EMIC waves will provide observational context for theoretical studies indicating that EMIC waves exhibiting non-linear behavior, such as rising tones, may be more effective at scattering radiation belt electrons than ordinary EMIC waves.

Distinguishing black-hole spin-orbit resonances by their gravitational-wave signatures

NASA Astrophysics Data System (ADS)

Gerosa, Davide; O'Shaughnessy, Richard; Kesden, Michael; Berti, Emanuele; Sperhake, Ulrich

2014-06-01

If binary black holes form following the successive core collapses of sufficiently massive binary stars, precessional dynamics may align their spins, Smathvariant="bold">1 and Smathvariant="bold">2, and the orbital angular momentum L into a plane in which they jointly precess about the total angular momentum J. These spin orientations are known as spin-orbit resonances since S1, S2, and L all precess at the same frequency to maintain their planar configuration. Two families of such spin-orbit resonances exist, differentiated by whether the components of the two spins in the orbital plane are either aligned or antialigned. The fraction of binary black holes in each family is determined by the stellar evolution of their progenitors, so if gravitational-wave detectors could measure this fraction they could provide important insights into astrophysical formation scenarios for binary black holes. In this paper, we show that even under the conservative assumption that binary black holes are observed along the direction of J (where precession-induced modulations to the gravitational waveforms are minimized), the waveforms of many members of each resonant family can be distinguished from all members of the other family in events with signal-to-noise ratios ρ ≃10, typical of those expected for the first detections with Advanced LIGO and Virgo. We hope that our preliminary findings inspire a greater appreciation of the capability of gravitational-wave detectors to constrain stellar astrophysics and stimulate further studies of the distinguishability of spin-orbit resonant families in more expanded regions of binary black-hole parameter space.

Generation of EMIC Waves and Effects on Particle Precipitation During a Solar Wind Pressure Intensification with Bz > 0

NASA Astrophysics Data System (ADS)

Lessard, M.; Engebretson, M. J.; Spence, H. E.; Paulson, K. W.; Halford, A. J.; Millan, R. M.; Rodger, C. J.; Hendry, A.

2017-12-01

During geomagnetic storms, solar wind energy couples to the magnetosphere and drives the generation of electromagnetic ion cyclotron (EMIC) waves, which can then scatter energetic electrons and ions from the radiation belts. In the event described in this paper, the interplanetary magnetic field remained northward throughout the duration, a condition unfavorable for solar wind energy coupling through low latitude reconnection. While this resulted in SYM/H remaining positive, pressure fluctuations were directly transferred into and then propagated throughout the magnetosphere, generating EMIC waves on global scales. The generation mechanism presumably involved the development of temperature anisotropies via perpendicular pressure perturbations, as evidenced by strong correlations between the pressure variations and the intensifications of the waves globally. Electron precipitation was recorded by the BARREL balloons, although it did not have the same widespread signatures as the waves and, in fact, appears to have been quite patchy in character. Observations from Van Allen Probe-A (RBSP-A) satellite (at post midnight local time), showed clear butterfly distributions and it may be possible that the EMIC waves contributed to the development of these distribution functions. Ion precipitation was also recorded by the Polar-orbiting Operational Environmental Satellite (POES) satellites, though tended to be confined to the dawn-dusk meridians.

Thermal Orbital Environmental Parameter Study on the Propulsive Small Expendable Deployer System (ProSEDS) Using Earth Radiation Budget Experiment (ERBE) Data

NASA Technical Reports Server (NTRS)

Sharp, John R.; McConnaughey, Paul K. (Technical Monitor)

2002-01-01

The natural thermal environmental parameters used on the Space Station Program (SSP 30425) were generated by the Space Environmental Effects Branch at NASA's Marshall Space Flight Center (MSFC) utilizing extensive data from the Earth Radiation Budget Experiment (ERBE), a series of satellites which measured low earth orbit (LEO) albedo and outgoing long-wave radiation. Later, this temporal data was presented as a function of averaging times and orbital inclination for use by thermal engineers in NASA Technical Memorandum TM 4527. The data was not presented in a fashion readily usable by thermal engineering modeling tools and required knowledge of the thermal time constants and infrared versus solar spectrum sensitivity of the hardware being analyzed to be used properly. Another TM was recently issued as a guideline for utilizing these environments (NASA/TM-2001-211221) with more insight into the utilization by thermal analysts. This paper gives a top-level overview of the environmental parameters presented in the TM and a study of the effects of implementing these environments on an ongoing MSFC project, the Propulsive Small Expendable Deployer System (ProSEDS), compared to conventional orbital parameters that had been historically used.

Free Surface Wave Interaction with a Horizontal Cylinder

NASA Astrophysics Data System (ADS)

Oshkai, P.; Rockwell, D.

1999-10-01

Classes of vortex formation from a horizontal cylinder adjacent to an undulating free-surface wave are characterized using high-image-density particle image velocimetry. Instantaneous representations of the velocity field, streamline topology and vorticity patterns yield insight into the origin of unsteady loading of the cylinder. For sufficiently deep submergence of the cylinder, the orbital nature of the wave motion results in multiple sites of vortex development, i.e., onset of vorticity concentrations, along the surface of the cylinder, followed by distinctive types of shedding from the cylinder. All of these concentrations of vorticity then exhibit orbital motion about the cylinder. Their contributions to the instantaneous values of the force coefficients are assessed by calculating moments of vorticity. It is shown that large contributions to the moments and their rate of change with time can occur for those vorticity concentrations having relatively small amplitude orbital trajectories. In a limiting case, collision with the surface of the cylinder can occur. Such vortex-cylinder interactions exhibit abrupt changes in the streamline topology during the wave cycle, including abrupt switching of the location of saddle points in the wave. The effect of nominal depth of submergence of the cylinder is characterized in terms of the time history of patterns of vorticity generated from the cylinder and the free surface. Generally speaking, generic types of vorticity concentrations are formed from the cylinder during the cycle of the wave motion for all values of submergence. The proximity of the free surface, however, can exert a remarkable influence on the initial formation, the eventual strength, and the subsequent motion of concentrations of vorticity. For sufficiently shallow submergence, large-scale vortex formation from the upper surface of the cylinder is inhibited and, in contrast, that from the lower surface of the cylinder is intensified. Moreover, decreasing the depth of submergence retards the orbital migration of previously shed concentrations of vorticity about the cylinder.

Strong-field gravitational-wave emission in Schwarzschild and Kerr geometries: some general considerations

NASA Astrophysics Data System (ADS)

Rodríguez, J. F.; Rueda, J. A.; Ruffini, R.

2018-01-01

We have used the perturbations of the exact solutions of the Einstein equations to estimate the relativistic wave emission of a test particle orbiting around a black hole. We show how the hamiltonian equations of motion of a test particle augmented with the radiation-reaction force can establish a priori constraints on the possible phenomena occurring in the merger of compact objects. The dynamical evolution consists of a helicoidal sequence of quasi-circular orbits, induced by the radiation-reaction and the background spacetime. Near the innermost stable circular orbit the evolution is followed by a smooth transition and finally plunges geodesically into the black hole horizon. This analysis gives physical insight of the merger of two equal masses objects.

Comparing ab initio density-functional and wave function theories: the impact of correlation on the electronic density and the role of the correlation potential.

PubMed

Grabowski, Ireneusz; Teale, Andrew M; Śmiga, Szymon; Bartlett, Rodney J

2011-09-21

The framework of ab initio density-functional theory (DFT) has been introduced as a way to provide a seamless connection between the Kohn-Sham (KS) formulation of DFT and wave-function based ab initio approaches [R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov, J. Chem. Phys. 122, 034104 (2005)]. Recently, an analysis of the impact of dynamical correlation effects on the density of the neon atom was presented [K. Jankowski, K. Nowakowski, I. Grabowski, and J. Wasilewski, J. Chem. Phys. 130, 164102 (2009)], contrasting the behaviour for a variety of standard density functionals with that of ab initio approaches based on second-order Møller-Plesset (MP2) and coupled cluster theories at the singles-doubles (CCSD) and singles-doubles perturbative triples [CCSD(T)] levels. In the present work, we consider ab initio density functionals based on second-order many-body perturbation theory and coupled cluster perturbation theory in a similar manner, for a range of small atomic and molecular systems. For comparison, we also consider results obtained from MP2, CCSD, and CCSD(T) calculations. In addition to this density based analysis, we determine the KS correlation potentials corresponding to these densities and compare them with those obtained for a range of ab initio density functionals via the optimized effective potential method. The correlation energies, densities, and potentials calculated using ab initio DFT display a similar systematic behaviour to those derived from electronic densities calculated using ab initio wave function theories. In contrast, typical explicit density functionals for the correlation energy, such as VWN5 and LYP, do not show behaviour consistent with this picture of dynamical correlation, although they may provide some degree of correction for already erroneous explicitly density-dependent exchange-only functionals. The results presented here using orbital dependent ab initio density functionals show that they provide a treatment of exchange and correlation contributions within the KS framework that is more consistent with traditional ab initio wave function based methods.

Application of Wind Fetch and Wave Models for Habitat Rehabilitation and Enhancement Projects

USGS Publications Warehouse

Rohweder, Jason J.; Rogala, James T.; Johnson, Barry L.; Anderson, Dennis; Clark, Steve; Chamberlin, Ferris

2012-01-01

Models based upon coastal engineering equations have been developed to quantify wind fetch length and several physical wave characteristics including significant height, length, peak period, maximum orbital velocity, and shear stress. These models were used to quantify differences in proposed island construction designs for three Habitat Rehabilitation and Enhancement Projects (HREPs) in the U.S. Army Corps of Engineers St. Paul District (Capoli Slough and Harpers Slough) and St. Louis District (Swan Lake). Weighted wind fetch was calculated using land cover data supplied by the Long Term Resource Monitoring Program (LTRMP) for each island design scenario for all three HREPs. Figures and graphs were created to depict the results of this analysis. The difference in weighted wind fetch from existing conditions to each potential future island design was calculated for Capoli and Harpers Slough HREPs. A simplistic method for calculating sediment suspension probability was also applied to the HREPs in the St. Paul District. This analysis involved determining the percentage of days that maximum orbital wave velocity calculated over the growing seasons of 2002–2007 exceeded a threshold value taken from the literature where fine unconsolidated sediments may become suspended. This analysis also evaluated the difference in sediment suspension probability from existing conditions to the potential island designs. Bathymetric data used in the analysis were collected from the LTRMP and wind direction and magnitude data were collected from the National Oceanic and Atmospheric Administration, National Climatic Data Center. These models are scheduled to be updated to operate using the most current Environmental Systems Research Institute ArcGIS Geographic Information System platform, and have several improvements implemented to wave calculations, data processing, and functions of the toolbox.

Canadian radiation belt science in the ILWS era

NASA Astrophysics Data System (ADS)

Mann, I. R.

The Outer Radiation Belt Injection, Transport, Acceleration, and Loss Satellite (ORBITALS) is a Canadian Space Agency small satellite mission proposed as a Canadian contribution to the satellite infrastructure for the International Living With a Star (ILWS) program. Planned to operate contemporaneously with the NASA Radiation Belt Storm Probes (RBSP), the ORBITALS will monitor the energetic electron and ion populations in the inner magnetosphere across a wide range of energies (keV to tens of MeV) as well as the dynamic electric and magnetic fields, waves, and cold plasma environment which govern the injection, transport, acceleration and loss of these energetic and space weather critical particle populations in the inner magnetosphere. Currently in Phase A Design Study, the ORBITALS will be launched into a low-inclination GTO-like orbit which every second orbit maximizes the long lasting apogee-pass conjunctions with both the ground-based instruments of the Canadian Geospace Monitoring (CGSM) array as well as with the GOES East and West and geosynchronous communications satellites in the North American sector. In a twelve-hour orbit, every second apogee will conjunct with instrumentation 180 degree in longitude away in the Asian sector. Specifically, the ORBITALS will make the measurements necessary to reach reveal fundamental new understanding of the relative importance of different physical processes (for example VLF verses ULF waves) which shape the energetic particle populations in the inner magnetosphere, as well as providing the raw radiation measurements at MEO altitudes necessary for the development of the next-generation of radiation belt specification models. On-board experiments will also monitor the dose, single event upset, and deep-dielectric charging responses of electronic components on-orbit. Supporting ground-based measurements of ULF and higher frequency wave fields from the Canadian CARISMA (www.carisma.ca) magnetometer array, as well as from other distributed networks of ground-based instrumentation will also be critical for reaching science closure. This paper outlines the radiation belt science targets for the ORBITALS mission, and describe how the ORBITALS can provide an essential complement to other proposed inner magnetospheric missions in the ILWS era.

Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling

NASA Astrophysics Data System (ADS)

Singh, Sobhit; Valencia-Jaime, Irais; Pavlic, Olivia; Romero, Aldo H.

2018-02-01

Using first-principles calculations, we systematically study the elastic stiffness constants, mechanical properties, elastic wave velocities, Debye temperature, melting temperature, and specific heat of several thermodynamically stable crystal structures of BixSb1 -x (0

Wave chaos in the elastic disk.

PubMed

Sondergaard, Niels; Tanner, Gregor

2002-12-01

The relation between the elastic wave equation for plane, isotropic bodies and an underlying classical ray dynamics is investigated. We study, in particular, the eigenfrequencies of an elastic disk with free boundaries and their connection to periodic rays inside the circular domain. Even though the problem is separable, wave mixing between the shear and pressure component of the wave field at the boundary leads to an effective stochastic part in the ray dynamics. This introduces phenomena typically associated with classical chaos as, for example, an exponential increase in the number of periodic orbits. Classically, the problem can be decomposed into an integrable part and a simple binary Markov process. Similarly, the wave equation can, in the high-frequency limit, be mapped onto a quantum graph. Implications of this result for the level statistics are discussed. Furthermore, a periodic trace formula is derived from the scattering matrix based on the inside-outside duality between eigenmodes and scattering solutions and periodic orbits are identified by Fourier transforming the spectral density.

Generation of EMIC Waves Observed by Van Allen Probes at Low L-shells of Earth's Magnetosphere

NASA Astrophysics Data System (ADS)

Gamayunov, K. V.; Zhang, J.; Saikin, A.; Rassoul, H.

2017-12-01

In a multi-ion magnetospheric plasma, where the major species are H+, He+, and O+, the He-band of electromagnetic ion cyclotron (EMIC) waves is the dominant band observed in the inner magnetosphere, and waves are generally quasi-field-aligned inside the geostationary orbit. Almost all the satellite-based studies of EMIC waves before Van Allen Probes, however, have not reported waves below L 3.5. There is probably only one exception from the Akebono satellite where both the H-band and He-band EMIC waves were observed at L 2. The situation has changed dramatically after two Van Allen Probes spacecraft were launched on 30 August, 2012, and many EMIC wave events have been observed below L=4. The Van Allen Probes observations confirm that the He-band of EMIC waves is a dominant band in the inner magnetosphere, but the observation of the He-band waves below L=4 is a new and quite unexpected result compared to our knowledge about EMIC waves before the Van Allen Probes era. In addition, observations show that almost all the He-band EMIC waves are linearly polarized in the region L < 4. This result is also new and unexpected. Here we will present an observational test of the generation mechanism for the He-band EMIC waves observed by Van Allen Probes at L 2.8 on 18 March, 2013. All the plasma parameters, DC magnetic field, and energetic ion distribution functions will be taken from the Van Allen Probes observations during the EMIC wave event to calculate growth rates of EMIC waves. We will then identify the energetic ions responsible for instability, frequencies and normals generated, and physical mechanism of instability.

Wave granulation in the Venus' atmosphere

NASA Astrophysics Data System (ADS)

Kochemasov, G.

2007-08-01

In unique venusian planetary system the solid body rotates very slowly and the detached massive atmosphere very rapidly. However both together orbit Sun and their characteristic orbital frequency -1/ 0.62 year - places them in the regular row of planets assigning them characteristic only for Venus wave produced granulation with a granule size πR/6 [1& others]. Remind other bodies in the row with their granule sizes inversely proportional to their orbital frequencies: solar photosphere πR/60, Mercury πR/16, Venus πR/6, Earth πR/4, Mars πR/2, asteroids πR/1 (R-a body radius). Three planets have atmospheres with wave granulations having sizes equal to their lithospheric granules. But Venus, unlike Earth and Mars, has the detached atmosphere that can be considered as a separate body with its own orbital frequency around the center of the Venus' system. According to the correlation between an orbital frequency and a wave granule size the venusian wave granule will be πR/338 (a scale can be Earth: orbital frequency 1/ 1year, granule size πR/4 or Sun: frequency 1/1month, granule size πR/60). So, πR/338 = 57 km. This theoretical size is rather close to that observed by Galileo SC through a violet filter "the filamentary dark features. . . are here revealed to be composed of several dark nodules, like beads on a string, each about 60 miles across" (PIA00072). Actually all Venus' disc seen from a distance π1.7mln.miles is peppered with these fine features seen on a limit of resolution. So, the Venus' atmosphere has two main frequencies in the solar system with corresponding wave granulations: around Sun 1/225 days (granule πR/6) and around Venus 1/ 4 days (granule πR/338). As was done for the Moon, Phobos, Titan and other icy satellites of Saturn [2, 3, 4 & others] one can apply the wave modulation technique also for the atmosphere of Venus. The lower frequency modulates the higher one by dividing and multiplying it thus getting two side frequencies and corresponding them wave granule sizes. (1/338 : 1/6)πR = πR/56.3 = 342 km. (1/338 x 1/6)πR = πR/2028 = 9.5 km. The larger granules as well arranged network were seen in the near IR Galileo image PIA00073 (several miles below the visible cloud tops). The smaller granules, hopefully, will be detected by the Venus Express cameras. So, the wave planetology applying wave methods to solid planetary bodies and to surrounding them gaseous envelopes shows their structural unity. This understanding may help to analyze and predict very complex behavior of atmospheric sells at Earth (anticyclones up to 5000 km across or πR/4), other planets and Titan. Long time ago known the solar supergranules about 30000 km across were never fully understood. The comparative wave planetology placing them together with wave features of planets and satellites throws light on their origin and behavior and thus expands into an area of the solar physics. In this respect it is interesting to note that rather typical for Sun radio emission in 1 meter diapason also was never properly explained. But applying modulation of the solar photosphere frequency 1/ 1month by the Galaxy frequency 1/ 200 000 000 y. one can obtain such short waves [5]. Radio emissions of planets of the solar system also can be related to this modulation by Galaxy rotation [5]. References: [1] Kochemasov G.G. (1992) Comparison of blob tectonics (Venus) and pair tectonics (Earth) // LPS XXIII, Houston, LPI, pt. 2, 703-704; [2] Kochemasov G.G. (2000) Orbiting frequency modulation in Solar system and its imprint in shapes and structures of celestial bodies // Vernadsky-Brown microsymposium 32 on Comparative planetology, Oct. 9-11, 2000, Moscow, Russia, Abstracs, 88-89; [3] Kochemasov G.G. (2000) Titan: frequency modulation of warping waves // Geophys. Res. Abstr., v. 2, (CD-ROM); [4] Kochemasov G.G. (2005) Cassini' lessons: square craters, shoulderto- shoulder even-size aligned and in grids craters having wave interference nature must be taken out of an impact craters statistics to make it real // Vernadsky-Brown microsymposium-42 "Topics in Comparative Planetology", Oct. 10-12, 2005, Vernadsky Inst., Moscow, Russia, Abstr. m42_31, CD-ROM; [5] Kochemasov G.G. (2001) Inertia-gravity waves of various scales on celestial bodies surfaces, in vertical section and their relation to radiowaves // 34thVernadsky-Brown microsymposium 'Topics in comparative planetology", Moscow, Vernadsky Inst., Abstr., CD-ROM.

Wave granulation in the Venus' atmosphere

NASA Astrophysics Data System (ADS)

Kochemasov, G.

2007-08-01

In unique venusian planetary system the solid body rotates very slowly and the detached massive atmosphere very rapidly. However both together orbit Sun and their characteristic orbital frequency -1/ 0.62 year - places them in the regular row of planets assigning them characteristic only for Venus wave produced granulation with a granule size πR/6 [1& others]. Remind other bodies in the row with their granule sizes inversely proportional to their orbital frequencies: solar photosphere πR/60, Mercury πR/16, Venus πR/6, Earth πR/4, Mars πR/2, asteroids πR/1 (R-a body radius). Three planets have atmospheres with wave granulations having sizes equal to their lithospheric granules. But Venus, unlike Earth and Mars, has the detached atmosphere that can be considered as a separate body with its own orbital frequency around the center of the Venus' system. According to the correlation between an orbital frequency and a wave granule size the venusian wave granule will be πR/338 (a scale can be Earth: orbital frequency 1/ 1year, granule size πR/4 or Sun: frequency 1/1month, granule size πR/60). So, πR/338 = 57 km. This theoretical size is rather close to that observed by Galileo SC through a violet filter "the filamentary dark features. . . are here revealed to be composed of several dark nodules, like beads on a string, each about 60 miles across" (PIA00072). Actually all Venus' disc seen from a distance ~1.7mln.miles is peppered with these fine features seen on a limit of resolution. So, the Venus' atmosphere has two main frequencies in the solar system with corresponding wave granulations: around Sun 1/225 days (granule πR/6) and around Venus 1/ 4 days (granule πR/338). As was done for the Moon, Phobos, Titan and other icy satellites of Saturn [2, 3, 4 & others] one can apply the wave modulation technique also for the atmosphere of Venus. The lower frequency modulates the higher one by dividing and multiplying it thus getting two side frequencies and corresponding them wave granule sizes. (1/338 : 1/6)πR = πR/56.3 = 342 km. (1/338 x 1/6)πR = πR/2028 = 9.5 km. The larger granules as well arranged network were seen in the near IR Galileo image PIA00073 (several miles below the visible cloud tops). The smaller granules, hopefully, will be detected by the Venus Express cameras. So, the wave planetology applying wave methods to solid planetary bodies and to surrounding them gaseous envelopes shows their structural unity. This understanding may help to analyze and predict very complex behavior of atmospheric sells at Earth (anticyclones up to 5000 km across or πR/4), other planets and Titan. Long time ago known the solar supergranules about 30000 km across were never fully understood. The comparative wave planetology placing them together with wave features of planets and satellites throws light on their origin and behavior and thus expands into an area of the solar physics. In this respect it is interesting to note that rather typical for Sun radio emission in 1 meter diapason also was never properly explained. But applying modulation of the solar photosphere frequency 1/ 1month by the Galaxy frequency 1/ 200 000 000 y. one can obtain such short waves [5]. Radio emissions of planets of the solar system also can be related to this modulation by Galaxy rotation [5]. References: [1] Kochemasov G.G. (1992) Comparison of blob tectonics (Venus) and pair tectonics (Earth) // LPS XXIII, Houston, LPI, pt. 2, 703-704; [2] Kochemasov G.G. (2000) Orbiting frequency modulation in Solar system and its imprint in shapes and structures of celestial bodies // Vernadsky-Brown microsymposium 32 on Comparative planetology, Oct. 9-11, 2000, Moscow, Russia, Abstracs, 88-89; [3] Kochemasov G.G. (2000) Titan: frequency modulation of warping waves // Geophys. Res. Abstr., v. 2, (CD-ROM); [4] Kochemasov G.G. (2005) Cassini' lessons: square craters, shoulderto- shoulder even-size aligned and in grids craters having wave interference nature must be taken out of an impact craters statistics to make it real // Vernadsky-Brown microsymposium-42 "Topics in Comparative Planetology", Oct. 10-12, 2005, Vernadsky Inst., Moscow, Russia, Abstr. m42_31, CD-ROM; [5] Kochemasov G.G. (2001) Inertia-gravity waves of various scales on celestial bodies surfaces, in vertical section and their relation to radiowaves // 34thVernadsky-Brown microsymposium 'Topics in comparative planetology", Moscow, Vernadsky Inst., Abstr., CD-ROM.

The puzzling orbital period evolution of the LMXB AX J1745.6-2901

NASA Astrophysics Data System (ADS)

Ponti, G.; De, K.; Munoz-Darias, T.; Stella, L.; Nandra, K.

2017-10-01

The discovery of gravitational waves through mergers of binary black holes raises the question of how such compact systems form, renewing issues related to the orbital evolution of binary systems. Eclipsing X-ray binaries are excellent tools to constrain the orbital period evolution and how the system loses angular momentum. I will present an X-ray eclipse timing analysis (spanning an interval of more than 20 yr) of one of such objects, AX J1745.6-2901. Its orbital period is decreasing at a rate Pdotorb=-4.03+-0.32 e-11 s s-1, at least one order of magnitude larger than expected from conservative mass transfer and angular momentum losses due to gravitational waves and magnetic braking, and it might result from either non-conservative mass transfer or magnetic activity changing the quadrupole moment of the companion star. I will also show that imprinted on the long-term evolution of the orbit, there are highly significant eclipse leads delays of 10-30 s, characterized by a clear state dependence in which, on average, eclipses occur earlier during the hard state. Finally, I will discuss whether accretion disc winds might have an impact onto the orbital evolution.

The Consequences of Spin-Orbit Coupling on the 5d3 Electronic Configuration

NASA Astrophysics Data System (ADS)

Christianson, A. D.

The impact of spin-orbit coupling on collective properties of matter is of considerable interest. The most intensively investigated materials in this regard are Iridium-based transition metal oxides which exhibit a host of interesting ground states that originate from a 5d5 Jeff = 1/2 electronic configuration. Moving beyond the Jeff = 1/2 paradigm to other electronic configurations where spin-orbit coupling plays a prominent role is a key objective of ongoing research. Here we focus on several Osmium-based transition metal oxides such as NaOsO3, Cd2Os2O7, Ca3LiOsO6, Sr2ScOsO6, Ba2YOsO6, and Sr2FeOsO6, which are nominally in the 5d3 electronic configuration. Within the LS coupling picture and a strong octahedral crystal field, the 5d3 configuration is expected to be an orbital singlet and spin-orbit effects should be minimal. Nevertheless, our neutron and x-ray scattering investigations of these materials as well as investigations by other groups show dramatic effects of spin-orbit coupling including reduced moment magnetic order, enhanced spin-phonon coupling, and large spin gaps. In particular, the anisotropy induced by spin-orbit coupling tips the balance of the frustrated interactions and drives the selection of particular magnetic ground states. To understand the mechanism driving the spin-orbit effects, we have explored the ground state t2g manifold with resonant inelastic x-ray scattering and observe a spectrum inexplicable by an LS coupling picture. On the other hand, an intermediate coupling approach reveals that the ground state wave function is a J =3/2 configuration which answers the question of how strong spin-orbit coupling effects arise in 5d3 systems.

Stimulated scattering of electromagnetic waves carrying orbital angular momentum in quantum plasmas.

PubMed

Shukla, P K; Eliasson, B; Stenflo, L

2012-07-01

We investigate stimulated scattering instabilities of coherent circularly polarized electromagnetic (CPEM) waves carrying orbital angular momentum (OAM) in dense quantum plasmas with degenerate electrons and nondegenerate ions. For this purpose, we employ the coupled equations for the CPEM wave vector potential and the driven (by the ponderomotive force of the CPEM waves) equations for the electron and ion plasma oscillations. The electrons are significantly affected by the quantum forces (viz., the quantum statistical pressure, the quantum Bohm potential, as well as the electron exchange and electron correlations due to electron spin), which are included in the framework of the quantum hydrodynamical description of the electrons. Furthermore, our investigation of the stimulated Brillouin instability of coherent CPEM waves uses the generalized ion momentum equation that includes strong ion coupling effects. The nonlinear equations for the coupled CPEM and quantum plasma waves are then analyzed to obtain nonlinear dispersion relations which exhibit stimulated Raman, stimulated Brillouin, and modulational instabilities of CPEM waves carrying OAM. The present results are useful for understanding the origin of scattered light off low-frequency density fluctuations in high-energy density plasmas where quantum effects are eminent.

Intrinsic Orbital Angular Momentum States of Neutrons

NASA Astrophysics Data System (ADS)

Cappelletti, Ronald L.; Jach, Terrence; Vinson, John

2018-03-01

It has been shown that single-particle wave functions, of both photons and electrons, can be created with a phase vortex, i.e., an intrinsic orbital angular momentum (OAM). A recent experiment has claimed similar success using neutrons [C. W. Clark et al., Nature, 525, 504 (2015), 10.1038/nature15265]. We show that their results are insufficient to unambiguously demonstrate OAM, and they can be fully explained as phase contrast interference patterns. Furthermore, given the small transverse coherence length of the neutrons in the original experiment, the probability that any neutron was placed in an OAM state is vanishingly small. We highlight the importance of the relative size of the coherence length, which presents a unique challenge for neutron experiments compared to electron or photon work, and we suggest improvements for the creation of neutron OAM states.

Electron- and photon-impact ionization of furfural

NASA Astrophysics Data System (ADS)

Jones, D. B.; Ali, E.; Nixon, K. L.; Limão-Vieira, P.; Hubin-Franskin, M.-J.; Delwiche, J.; Ning, C. G.; Colgan, J.; Murray, A. J.; Madison, D. H.; Brunger, M. J.

2015-11-01

The He(i) photoelectron spectrum of furfural has been investigated, with its vibrational structure assigned for the first time. The ground and excited ionized states are assigned through ab initio calculations performed at the outer-valence Green's function level. Triple differential cross sections (TDCSs) for electron-impact ionization of the unresolved combination of the 4a″ + 21a' highest and next-highest occupied molecular orbitals have also been obtained. Experimental TDCSs are recorded in a combination of asymmetric coplanar and doubly symmetric coplanar kinematics. The experimental TDCSs are compared to theoretical calculations, obtained within a molecular 3-body distorted wave framework that employed either an orientation average or proper TDCS average. The proper average calculations suggest that they may resolve some of the discrepancies regarding the angular distributions of the TDCS, when compared to calculations employing the orbital average.

Molecular-orbital model for metal-sapphire interfacial strength

NASA Technical Reports Server (NTRS)

Johnson, K. H.; Pepper, S. V.

1982-01-01

Self-consistent-field X-Alpha scattered-wave cluster molecular-orbital models have been constructed for transition and noble metals (Fe, Ni, Cu, and Ag) in contact with a sapphire (Al2O3) surface. It is found that a chemical bond is established between the metal d-orbital electrons and the nonbonding 2p-orbital electrons of the oxygen anions on the Al2O3 surface. An increasing number of occupied metal-sapphire antibonding molecular orbitals explains qualitatively the observed decrease of contact shear strength through the series Fe, Ni, Cu, and Ag.

Mechanically Reconfigurable Single-Arm Spiral Antenna Array for Generation of Broadband Circularly Polarized Orbital Angular Momentum Vortex Waves.

PubMed

Li, Long; Zhou, Xiaoxiao

2018-03-23

In this paper, a mechanically reconfigurable circular array with single-arm spiral antennas (SASAs) is designed, fabricated, and experimentally demonstrated to generate broadband circularly polarized orbital angular momentum (OAM) vortex waves in radio frequency domain. With the symmetrical and broadband properties of single-arm spiral antennas, the vortex waves with different OAM modes can be mechanically reconfigurable generated in a wide band from 3.4 GHz to 4.7 GHz. The prototype of the circular array is proposed, conducted, and fabricated to validate the theoretical analysis. The simulated and experimental results verify that different OAM modes can be effectively generated by rotating the spiral arms of single-arm spiral antennas with corresponding degrees, which greatly simplify the feeding network. The proposed method paves a reconfigurable way to generate multiple OAM vortex waves with spin angular momentum (SAM) in radio and microwave satellite communication applications.

Ultrafast Ultrasound Imaging of Ocular Anatomy and Blood Flow

PubMed Central

Urs, Raksha; Ketterling, Jeffrey A.; Silverman, Ronald H.

2016-01-01

Purpose Ophthalmic ultrasound imaging is currently performed with mechanically scanned single-element probes. These probes have limited capabilities overall and lack the ability to image blood flow. Linear-array systems are able to detect blood flow, but these systems exceed ophthalmic acoustic intensity safety guidelines. Our aim was to implement and evaluate a new linear-array–based technology, compound coherent plane-wave ultrasound, which offers ultrafast imaging and depiction of blood flow at safe acoustic intensity levels. Methods We compared acoustic intensity generated by a 128-element, 18-MHz linear array operated in conventionally focused and plane-wave modes and characterized signal-to-noise ratio (SNR) and lateral resolution. We developed plane-wave B-mode, real-time color-flow, and high-resolution depiction of slow flow in postprocessed data collected continuously at a rate of 20,000 frames/s. We acquired in vivo images of the posterior pole of the eye by compounding plane-wave images acquired over ±10° and produced images depicting orbital and choroidal blood flow. Results With the array operated conventionally, Doppler modes exceeded Food and Drug Administration safety guidelines, but plane-wave modalities were well within guidelines. Plane-wave data allowed generation of high-quality compound B-mode images, with SNR increasing with the number of compounded frames. Real-time color-flow Doppler readily visualized orbital blood flow. Postprocessing of continuously acquired data blocks of 1.6-second duration allowed high-resolution depiction of orbital and choroidal flow over the cardiac cycle. Conclusions Newly developed high-frequency linear arrays in combination with plane-wave techniques present opportunities for the evaluation of ocular anatomy and blood flow, as well as visualization and analysis of other transient phenomena such as vessel wall motion over the cardiac cycle and saccade-induced vitreous motion. PMID:27428169

Helicons in uniform fields. II. Poynting vector and angular momenta

NASA Astrophysics Data System (ADS)

Stenzel, R. L.; Urrutia, J. M.

2018-03-01

The orbital and spin angular momenta of helicon modes have been determined quantitatively from laboratory experiments. The current density is obtained unambiguously from three dimensional magnetic field measurements. The only approximation made is to obtain the electric field from Hall Ohm's law which is usually the case for low frequency whistler modes. This allows the evaluation of the Poynting vector from which the angular momentum is obtained. Comparing two helicon modes (m = 0 and m = 1), one can separate the contribution of angular momentum of a rotating and non-rotating wave field. The orbital angular momentum is important to assess the wave-particle interaction by the transverse Doppler shift of rotating waves which has not been considered so far.

Bistatic radar sea state monitoring

NASA Technical Reports Server (NTRS)

Ruck, G. T.; Barrick, D. E.; Kaliszewski, T.

1972-01-01

Bistatic radar techniques were examined for remote measurement of the two-dimensional surface wave height spectrum of the ocean. One technique operates at high frequencies (HF), 3-30 MHz, and the other at ultrahigh frequencies (UHF), approximately 1 GHz. Only a preliminary theoretical examination of the UHF technique was performed; however the principle underlying the HF technique was demonstrated experimentally with results indicating that an HF bistatic system using a surface transmitter and an orbital receiver would be capable of measuring the two-dimensional wave height spectrum in the vicinity of the transmitter. An HF bistatic system could also be used with an airborne receiver for ground truth ocean wave spectrum measurements. Preliminary system requirements and hardware configurations are discussed for both an orbital system and an aircraft verification experiment.

Generating multiple orbital angular momentum vortex beams using a metasurface in radio frequency domain

NASA Astrophysics Data System (ADS)

Yu, Shixing; Li, Long; Shi, Guangming; Zhu, Cheng; Shi, Yan

2016-06-01

In this paper, an electromagnetic metasurface is designed, fabricated, and experimentally demonstrated to generate multiple orbital angular momentum (OAM) vortex beams in radio frequency domain. Theoretical formula of compensated phase-shift distribution is deduced and used to design the metasurface to produce multiple vortex radio waves in different directions with different OAM modes. The prototype of a practical configuration of square-patch metasurface is designed, fabricated, and measured to validate the theoretical analysis at 5.8 GHz. The simulated and experimental results verify that multiple OAM vortex waves can be simultaneously generated by using a single electromagnetic metasurface. The proposed method paves an effective way to generate multiple OAM vortex waves in radio and microwave wireless communication applications.

A highly optimized code for calculating atomic data at neutron star magnetic field strengths using a doubly self-consistent Hartree-Fock-Roothaan method

NASA Astrophysics Data System (ADS)

Schimeczek, C.; Engel, D.; Wunner, G.

2012-07-01

Our previously published code for calculating energies and bound-bound transitions of medium-Z elements at neutron star magnetic field strengths [D. Engel, M. Klews, G. Wunner, Comput. Phys. Comm. 180 (2009) 302-311] was based on the adiabatic approximation. It assumes a complete decoupling of the (fast) gyration of the electrons under the action of the magnetic field and the (slow) bound motion along the field under the action of the Coulomb forces. For the single-particle orbitals this implied that each is a product of a Landau state and an (unknown) longitudinal wave function whose B-spline coefficients were determined self-consistently by solving the Hartree-Fock equations for the many-electron problem on a finite-element grid. In the present code we go beyond the adiabatic approximation, by allowing the transverse part of each orbital to be a superposition of Landau states, while assuming that the longitudinal part can be approximated by the same wave function in each Landau level. Inserting this ansatz into the energy variational principle leads to a system of coupled equations in which the B-spline coefficients depend on the weights of the individual Landau states, and vice versa, and which therefore has to be solved in a doubly self-consistent manner. The extended ansatz takes into account the back-reaction of the Coulomb motion of the electrons along the field direction on their motion in the plane perpendicular to the field, an effect which cannot be captured by the adiabatic approximation. The new code allows for the inclusion of up to 8 Landau levels. This reduces the relative error of energy values as compared to the adiabatic approximation results by typically a factor of three (1/3 of the original error), and yields accurate results also in regions of lower neutron star magnetic field strengths where the adiabatic approximation fails. Further improvements in the code are a more sophisticated choice of the initial wave functions, which takes into account the shielding of the core potential for outer electrons by inner electrons, and an optimal finite-element decomposition of each individual longitudinal wave function. These measures largely enhance the convergence properties compared to the previous code, and lead to speed-ups by factors up to two orders of magnitude compared with the implementation of the Hartree-Fock-Roothaan method used by Engel and Wunner in [D. Engel, G. Wunner, Phys. Rev. A 78 (2008) 032515]. New version program summaryProgram title: HFFER II Catalogue identifier: AECC_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECC_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: v 55 130 No. of bytes in distributed program, including test data, etc.: 293 700 Distribution format: tar.gz Programming language: Fortran 95 Computer: Cluster of 1-13 HP Compaq dc5750 Operating system: Linux Has the code been vectorized or parallelized?: Yes, parallelized using MPI directives. RAM: 1 GByte per node Classification: 2.1 External routines: MPI/GFortran, LAPACK, BLAS, FMlib (included in the package) Catalogue identifier of previous version: AECC_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 302 Does the new version supersede the previous version?: Yes Nature of problem: Quantitative modellings of features observed in the X-ray spectra of isolated magnetic neutron stars are hampered by the lack of sufficiently large and accurate databases for atoms and ions up to the last fusion product, iron, at strong magnetic field strengths. Our code is intended to provide a powerful tool for calculating energies and oscillator strengths of medium-Z atoms and ions at neutron star magnetic field strengths with sufficient accuracy in a routine way to create such databases. Solution method: The Slater determinants of the atomic wave functions are constructed from single-particle orbitals ψi which are products of a wave function in the z direction (the direction of the magnetic field) and an expansion of the wave function perpendicular to the direction of the magnetic field in terms of Landau states, ψi(ρ,φ,z)=Pi(z)∑n=0NLtinϕni(ρ,φ). The tin are expansion coefficients, and the expansion is cut off at some maximum Landau level quantum number n=NL. In the previous version of the code only the lowest Landau level was included (NL=0), in the new version NL can take values of up to 7. As in the previous version of the code, the longitudinal wave functions are expanded in terms of sixth-order B-splines on finite elements on the z axis, with a combination of equidistant and quadratically widening element borders. Both the B-spline expansion coefficients and the Landau weights tin of all orbitals have to be determined in a doubly self-consistent way: For a given set of Landau weights tin, the system of linear equations for the B-spline expansion coefficients, which is equivalent to the Hartree-Fock equations for the longitudinal wave functions, is solved numerically. In the second step, for frozen B-spline coefficients new Landau weights are determined by minimizing the total energy with respect to the Landau expansion coefficients. Both steps require solving non-linear eigenvalue problems of Roothaan type. The procedure is repeated until convergence of both the B-spline coefficients and the Landau weights is achieved. Reasons for new version: The former version of the code was restricted to the adiabatic approximation, which assumes the quantum dynamics of the electrons in the plane perpendicular to the magnetic field to be fixed in the lowest Landau level, n=0. This approximation is valid only if the magnetic field strengths are large compared to the reference magnetic field BZ, for a nuclear charge Z,BZ=Z24.70108×105 T. Summary of revisions: In the new version, the transverse parts of the orbitals are expanded in terms of Landau states up to n=7, and the expansion coefficients are determined, together with the longitudinal wave functions, in a doubly self-consistent way. Thus the back-reaction of the quantum dynamics along the magnetic field direction on the quantum dynamics in the plane perpendicular to it is taken into account. The new ansatz not only increases the accuracy of the results for energy values and transition strengths obtained so far, but also allows their calculation for magnetic field strengths down to B≳BZ, where the adiabatic approximation fails. Restrictions: Intense magnetic field strengths are required, since the expansion of the transverse single-particle wave functions using 8 Landau levels will no longer produce accurate results if the scaled magnetic field strength parameter βZ=B/BZ becomes much smaller than unity. Unusual features: A huge program speed-up is achieved by making use of pre-calculated binary files. These can be calculated with additional programs provided with this package. Running time: 1-30 min.

Architecture in outer space. [multilayer shell systems filled with gas

NASA Technical Reports Server (NTRS)

Pokrovskiy, G. I.

1974-01-01

Mulilayer thin film structures consisting of systems of shells filled with gas at some pressure are recommended for outer space structures: Large mirrors to collect light and radio waves, protection against meteoric impact and damage, and for connectors between state space stations in the form of orbital rings. It is projected that individual orbital rings will multiply and completely seal a star trapping its high temperature radiation and transforming it into low temperature infrared and short wave radio emission; this radiation energy could be utilized for technological and biological processes.

Solar terrestrial observatory

NASA Technical Reports Server (NTRS)

1981-01-01

Eight basic solar-terrestrial scientific objectives that benefit from the Shuttle/Platform approach and a program of measurements for each are discussed. The objectives are to understand: (1) solar variability, (2) wave-particle processes, (3) magnetosphere-ionosphere mass transport, (4) the global electric circuit, (5) upper atmospheric dynamics, (6) middle atmospheric chemistry and energetics, (7) lower atmospheric turbidity, and (8) planetary atmospheric waves. A two stage approach to a multidisciplinary payload is developed: an initial STO, that uses a single platform in a low-Earth orbit, and an advanced STO that uses two platforms in differing orbits.

The Pioneer Venus Orbiter plasma wave investigation

NASA Technical Reports Server (NTRS)

Scarf, F. L.; Taylor, W. W. L.; Virobik, P. F.

1980-01-01

The Pioneer Venus plasma wave instrument has a self-contained balanced electric dipole (effective length = 0.75 m) and a 4-channel spectrum analyzer (30% bandwidth filters with center frequencies at 100 Hz, 730 Hz, and 30 kHz). The channels are continuously active and the highest Orbiter telemetry rate (2048 bits/sec) yields 4 spectral scans/sec. The total mass of 0.55 kg includes the electronics, the antenna, and the antenna deployment mechanism. This report contains a brief description of the instrument design and a discussion of the in-flight performance.

Convergence of quasiparticle self-consistent G W calculations of transition-metal monoxides

NASA Astrophysics Data System (ADS)

Das, Suvadip; Coulter, John E.; Manousakis, Efstratios

2015-03-01

Finding an accurate ab initio approach for calculating the electronic properties of transition-metal oxides has been a problem for several decades. In this paper, we investigate the electronic structure of the transition-metal monoxides MnO, CoO, and NiO in their undistorted rocksalt structure within a fully iterated quasiparticle self-consistent G W (QPsc G W ) scheme. We study the convergence of the QPsc G W method, i.e., how the quasiparticle energy eigenvalues and wave functions converge as a function of the QPsc G W iterations, and we compare the converged outputs obtained from different starting wave functions. We find that the convergence is slow and that a one-shot G0W0 calculation does not significantly improve the initial eigenvalues and states. It is important to notice that in some cases the "path" to convergence may go through energy band reordering which cannot be captured by the simple initial unperturbed Hamiltonian. When we reach a fully iterated solution, the converged density of states, band gaps, and magnetic moments of these oxides are found to be only weakly dependent on the choice of the starting wave functions and in reasonably good agreement with the experiment. Finally, this approach provides a clear picture of the interplay between the various orbitals near the Fermi level of these simple transition-metal monoxides. The results of these accurate ab initio calculations can provide input for models aiming at describing the low-energy physics in these materials.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.

Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an ecient sitecentered, electronic-structure technique for addressing an assembly of N scatterers. Wave-functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number L max = (l,m) max, while scattering matrices, which determine spectral properties, are truncated at L tr = (l,m) tr where phase shifts δl>l tr are negligible. Historically, L max is set equal to L tr, which is correct for large enough L max but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for L maxmore » > L tr with δl>l tr set to zero [Zhang and Butler, Phys. Rev. B 46, 7433]. We present a numerically ecient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R 3 process with rank N(l tr + 1) 2] and includes higher-L contributions via linear algebra [R 2 process with rank N(l max +1) 2]. Augmented-KKR approach yields properly normalized wave-functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe and L1 0 CoPt, and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus L max for a given L tr.« less

Effects of cluster-shell competition and BCS-like pairing in 12C

NASA Astrophysics Data System (ADS)

Matsuno, H.; Itagaki, N.

2017-12-01

The antisymmetrized quasi-cluster model (AQCM) was proposed to describe α-cluster and jj-coupling shell models on the same footing. In this model, the cluster-shell transition is characterized by two parameters, R representing the distance between α clusters and Λ describing the breaking of α clusters, and the contribution of the spin-orbit interaction, very important in the jj-coupling shell model, can be taken into account starting with the α-cluster model wave function. Not only the closure configurations of the major shells but also the subclosure configurations of the jj-coupling shell model can be described starting with the α-cluster model wave functions; however, the particle-hole excitations of single particles have not been fully established yet. In this study we show that the framework of AQCM can be extended even to the states with the character of single-particle excitations. For ^{12}C, two-particle-two-hole (2p2h) excitations from the subclosure configuration of 0p_{3/2} corresponding to a BCS-like pairing are described, and these shell model states are coupled with the three α-cluster model wave functions. The correlation energy from the optimal configuration can be estimated not only in the cluster part but also in the shell model part. We try to pave the way to establish a generalized description of the nuclear structure.

Radiowaves and Tectonic Dichotomy: Two Sides of One Coin

NASA Astrophysics Data System (ADS)

Kochemasov, G.

The first theorem of the wave planetology states that "Celestial bodies are di- chotomic"[1]. This notion is best demonstrated by modulation of the high frequency orbiting in the Solar system (SS) by the low frequency orbiting the SS in Galaxy. Or- biting frequencies of all bodies in the SS -from 1/8 hours for Phobos to 1/248 years for Pluto - are high comparative to the SS orbiting in Galaxy -about 1/200 000 000 years. Modulation of a high frequency by a low frequency brings about side frequencies at both sides of a high frequency. Earlier we considered only one side of the modula- tion stressing that the lower side frequency in any celestial body can achieve only the fundamental wave and produce related to it inevitable tectonic dichotomy [2]. Now we consider the higher side frequencies and find that they are in the limits of the ra- dio frequencies. Dividing all possible orbiting frequencies of bodies in the SS by the SS orbiting frequency in Galaxy one comes to a range of side frequencies from mi- crowaves to kilometer waves. This finding is rather important as it is well known that all bodies of the SS emit often enigmatic radiowaves. Figuratively, the SS is wrapped by a cloud of crossing radiowaves of various frequencies. Some calculations below show modulation of tectonic granula sizes of some celestial bodies. A granula size is a half of a wavelength which is tied to an orbiting frequency. A scale is the Earth's orbiting period 1 year and the granula size pR/4. The tectonic granula sizes of bodies are proportional to their orbital periods (Theorem 3 [1[). The modulating frequency is 1/200 000 000 years. Jupiter (12 y : 200 000 000 y) pR= (12 : 200 000 000) 3.14°u 71400 km=13.4 m tectonic granula or 26.8 m wavelength. Varying orbital periods and bodies'radia one comes to the following wavelengths. Jupiter-26.8 m, Saturn-56.4 m, Uranus-67 m, Neptune-124 m, Pluto-10.9 m, Sun-1.46 m, Triton-11.4 m (for the cir- cumsolar frequency), 1.84 mm (circumneptunian fr.), Amalthea-4.88 cm (circumsolar fr.), 0.0028 mm (circumjovian fr.), the Moon-5.46 cm (circumsolar fr.), 0.46 cm (cir- cumterrestrial fr.) [3]. This range of frequencies (infrared-kilometer waves) is typical for the SS. Within it surely there are waves of other modulations, harmonics, reso- nances. Extra heat emissions of Amalthea, Io, Triton could be related to microwave and infrared emissions (oscillations). References. [1] Kochemasov G.G.(1999) Geophys. Res. Abstr., v.1, #3.700; [2]Kochemasov G.G. (2000) 32nd Vernadsky-Brown microsymp. on comparative planetology, Abstr.,Moscow, 88-89; [3]Kochemasov G.G. (2001) 34th Vernadsky-Brown microsymp. Topics in comparative planetology, Ab- str., Moscow,(CD-ROM).

Comparing post-Newtonian and numerical relativity precession dynamics

NASA Astrophysics Data System (ADS)

Ossokine, Serguei; Boyle, Michael; Kidder, Lawrence E.; Pfeiffer, Harald P.; Scheel, Mark A.; Szilágyi, Béla

2015-11-01

Binary black-hole systems are expected to be important sources of gravitational waves for upcoming gravitational-wave detectors. If the spins are not colinear with each other or with the orbital angular momentum, these systems exhibit complicated precession dynamics that are imprinted on the gravitational waveform. We develop a new procedure to match the precession dynamics computed by post-Newtonian (PN) theory to those of numerical binary black-hole simulations in full general relativity. For numerical relativity (NR) simulations lasting approximately two precession cycles, we find that the PN and NR predictions for the directions of the orbital angular momentum and the spins agree to better than ˜1 ° with NR during the inspiral, increasing to 5° near merger. Nutation of the orbital plane on the orbital time scale agrees well between NR and PN, whereas nutation of the spin direction shows qualitatively different behavior in PN and NR. We also examine how the PN equations for precession and orbital-phase evolution converge with PN order, and we quantify the impact of various choices for handling partially known PN terms.

Comparing Post-Newtonian and Numerical-Relativity Precession Dynamics

NASA Astrophysics Data System (ADS)

Kidder, Lawrence; Ossokine, Sergei; Boyle, Michael; Pfeiffer, Harald; Scheel, Mark; Szilagyi, Bela

2015-04-01

Binary black-hole systems are expected to be important sources of gravitational waves for upcoming gravitational-wave detectors. If the spins are not colinear with each other or with the orbital angular momentum, these systems exhibit complicated precession dynamics that are imprinted on the gravitational waveform. We develop a new procedure to match the precession dynamics computed by post-Newtonian (PN) theory to those of numerical binary black-hole simulations in full general relativity. For numerical relativity (NR) simulations lasting approximately two precession cycles, we find that the PN and NR predictions for the directions of the orbital angular momentum and the spins agree to better than ~1° with NR during the inspiral, increasing to 5° near merger. Nutation of the orbital plane on the orbital time-scale agrees well between NR and PN, whereas nutation of the spin direction shows qualitatively different behavior in PN and NR. We also examine how the PN equations for precession and orbital-phase evolution converge with PN order, and we quantify the impact of various choices for handling partially known PN terms.

Diverse wave-particle interactions for energetic ions that traverse Alfvén eigenmodes on their first full orbit [Diverse nonlinear wave-particle interactions for energetic ions that traverse Alfvén eigenmodes on their first full orbit

DOE Office of Scientific and Technical Information (OSTI.GOV)

Heidbrink, W. W.; Persico, E. A. D.; Austin, M. E.

2016-02-09

Here, neutral-beam ions that are deflected onto loss orbits by Alfvén eigenmodes (AE) on their first bounce orbit and are detected by a fast-ion loss detector (FILD) satisfy the “local resonance” condition. This theory qualitatively explains FILD observations for a wide variety of AE-particle interactions. When coherent losses are measured for multiple AE, oscillations at the sum and difference frequencies of the independent modes are often observed. The amplitudes of the sum and difference peaks correlate with the amplitudes of the fundamental loss-signal amplitudes but do not correlate with the measured mode amplitudes. In contrast to a simple uniform-plasma theorymore » of the interaction, the loss-signal amplitude at the sum frequency is often larger than the loss-signal amplitude at the difference frequency, indicating a more detailed computation of the orbital trajectories through the mode eigenfunctions is needed.« less

Circular-Polarization-Selective Transmission Induced by Spin-Orbit Coupling in a Helical Tape Waveguide

NASA Astrophysics Data System (ADS)

Liu, Yahong; Guo, Qinghua; Liu, Hongchao; Liu, Congcong; Song, Kun; Yang, Biao; Hou, Quanwen; Zhao, Xiaopeng; Zhang, Shuang; Navarro-Cía, Miguel

2018-05-01

Spin-orbit coupling of light, describing the interaction between the polarization (spin) and spatial degrees of freedom (orbit) of light, plays an important role in subwavelength scale systems and leads to many interesting phenomena, such as the spin Hall effect of light. Here, based on the spin-orbit coupling, we design and fabricate a helical tape waveguide (HTW), which can realize a circular-polarization-selective process. When the incident circularly polarized wave is of the same handedness as the helix of the HTW, a nearly complete transmission is observed; in contrast, a counterrotating circular polarization of incident wave results in a much lower transmission or is even totally blocked by the HTW. Indeed, both simulations and experiments reveal that the blocked component of power leaks through the helical aperture of the HTW and forms a conical beam analogous to helical Cherenkov radiation due to the conversion from the spin angular momentum to the orbital angular momentum. Our HTW structure demonstrates its potential as a polarization selector in a broadband frequency range.

Tectonic granulation of terrestrial planets in connection with their orbital frequencies

NASA Astrophysics Data System (ADS)

Kochemasov, G.

2007-08-01

The comparative wave planetology states that "orbits make structures" [1, 2 & others]. Moving in elliptical keplerian orbits with periodically changing accelerations celestial bodies are subjected to a warping action of inertia-gravity waves. In rotating bodies they acquire a stationary character and go in 4 crossing ortho- and diagonal directions. Interference of these directions produces uplifting (+), subsiding (-) and neutral (0) tectonic blocks size of which depends on lengths of warping waves. The fundamental wave 1 long 2πR produces ubiquitous tectonic dichotomy - an opposition of two segments - one (+), another (-). Well known at Earth, Mars and the Moon it is not so sharp at Venus and just discovered on Mercury (Dr. Ksanfomality's telescopic observations of a huge basin > 2000 km in diameter on unknown portion of Mercury's surface). Asteroids at the farthest end of the terrestrial planets row all show oblong and convexo-concave shape due to warping action of wave 1. The fundamental wave 1 has overtones of which the first long πR produces tectonic sectors - very prominent features. At Earth, for an example, these are continents and secondary oceans (the primary Pacific is a segment - a part of the dichotomous structure). On these common for all planets basic warpings are superimposed individual warpings or tectonic granules. Their sizes are inversely proportional to orbital frequencies: higher frequency - smaller grain and, vice versa, lower frequency - larger grain. Starting from the solar photosphere (it orbits the center of the solar system with frequency 1/1month) one has the following row of tectonic grains sizes (a half of a wavelength): photosphere πR/60, Mercury πR/16, Venus πR/6, Earth πR/4, Mars πR/2, asteroids πR/1. Photosphere grains are famous solar supergranules about 30000 km across (this size was never explained by the solar physics). Mercury's grains are typical small basins occupying 3-4° of a big circle arc. Venus' grains are 12 superstructures or "blobs" (after Herrick & Phillips, 1990) in the equator about 3000 km across. Earth's grains are represented by superstructures of the AR cratons about 5000 km across. At Mars' equator 4 giant ring superstructures are symmetrically placed: Tharsis, Xanthe, Arabia, Cimmeria. At the main asteroid belt a strong resonance 1:1 occurs between lengths of the fundamental wave 1 and the individual wave also wave 1. This could explain "destruction of Phaethon". In reality, in the asteroid zone the strong wave resonance (1:1) probably prevented an "assembly" of a planet and led to known matter deficit. Mars also is comparatively unstable (in 1:1 resonance are the first overtone wave 2 and the individual wave also wave 2): its shape in the equatorial plane is farther from circle than the Earth's one. This new conception of planet "stability" can be numerically expressed as degree of departure from a circle (a stable configuration) of an inscribed figure - polygon made by standing waves. For this a ratio is taken: denominator - a circle area; numerator - an area of inscribed in circle figure whose shape is determined by a number of waves fitted in the circle. The following row of sphericity (stability) is obtained: photosphere, 60-gon, 0.997; Mercury, 16-gon, 0.973; Venus, hexagon, 0.830; Earth, square, 0.637; Mars, rectangle or rhombus, 0.420; asteroids, line, 0 (zero stability)[3]. Earth is unique by its near to "golden section" value, most favorable position determining its basic features including appearance and existence of a steady life. References: [1] Kochemasov G.G. (1992) Concerted wave supergranulation of the solar system bodies // 16th Russian-American microsymposium on planetology, Abstracts, Moscow, Vernadsky Inst. (GEOKHI), 36-37. [2] Kochemasov G.G. (2002) Mars, Earth, Venus: concerted properties of lithospheres and atmospheres connected with regular tectonic granulation of the planets // Vernadsky-Brown microsymposium 36: "Topics in Comparative Planetology", Oct. 14-16, 2002, Moscow, Russia, Abstracts, CD-ROM. [3] Kochemasov G.G. (1994) Three "melons" and four 'watermelons" in the inner Solar system: why all "melons" are in the martian orbit? // 20th Russian-American microsymposium on planetology, Abstr., Moscow, Vernadsky Inst., 44-45.

MODIS On-Board Blackbody Function and Performance

NASA Technical Reports Server (NTRS)

Xiaoxiong, Xiong; Wenny, Brian N.; Wu, Aisheng; Barnes, William

2009-01-01

Two MODIS instruments are currently in orbit, making continuous global observations in visible to long-wave infrared wavelengths. Compared to heritage sensors, MODIS was built with an advanced set of on-board calibrators, providing sensor radiometric, spectral, and spatial calibration and characterization during on-orbit operation. For the thermal emissive bands (TEB) with wavelengths from 3.7 m to 14.4 m, a v-grooved blackbody (BB) is used as the primary calibration source. The BB temperature is accurately measured each scan (1.47s) using a set of 12 temperature sensors traceable to NIST temperature standards. The onboard BB is nominally operated at a fixed temperature, 290K for Terra MODIS and 285K for Aqua MODIS, to compute the TEB linear calibration coefficients. Periodically, its temperature is varied from 270K (instrument ambient) to 315K in order to evaluate and update the nonlinear calibration coefficients. This paper describes MODIS on-board BB functions with emphasis on on-orbit operation and performance. It examines the BB temperature uncertainties under different operational conditions and their impact on TEB calibration and data product quality. The temperature uniformity of the BB is also evaluated using TEB detector responses at different operating temperatures. On-orbit results demonstrate excellent short-term and long-term stability for both the Terra and Aqua MODIS on-board BB. The on-orbit BB temperature uncertainty is estimated to be 10mK for Terra MODIS at 290K and 5mK for Aqua MODIS at 285K, thus meeting the TEB design specifications. In addition, there has been no measurable BB temperature drift over the entire mission of both Terra and Aqua MODIS.

Mechanism of intramolecular electron transfer in the photoexcited Zn-substituted cytochrome c: theoretical and experimental perspective.

PubMed

Tokita, Yuichi; Shimura, Jusuke; Nakajima, Hiroshi; Goto, Yoshio; Watanabe, Yoshihito

2008-04-16

Photoinduced electron transfer (ET) in zinc-substituted cytochrome c (Zn-cyt c) has been utilized in many studies on the long-range ET in protein. Attempting to understand its ET mechanism in terms of electronic structure of the molecule, we have calculated an all-electron wave function for the ground-state of Zn-cyt c on the basis of density functional theory (DFT). The four molecular orbitals (MOs) responsible for excitation by UV-vis light (Gouterman's 4-orbitals) are assigned on the basis of the excited states of chromophore model for Zn-porphine complex calculated with the time-dependent DFT method. ET rates between each Gouterman's 4-orbitals and other MOs were estimated using Fermi's golden rule. It appeared that the two occupied MOs of the 4-orbitals show exclusively higher ET rate from/to particular MOs that localize on outermost amino acid residues (Lys 7 or Asn 54), respectively, whereas ET rates involving the two unoccupied MOs of the 4-orbitals are much slower. These results imply that the intramolecular ET in photoexcited Zn-cyt c is governed by the hole transfer through occupied MOs. The couplings of MOs between zinc porphyrin core and specific amino acid residues on the protein surface have been demonstrated in Zn-cyt c immobilized on an Au electrode via carboxylic acid group-terminated self-assembled monolayer. The Zn-cyt c-modified electrode showed photocurrents responsible for photoillumination. The action spectrum of the photocurrent was identical with the absorption spectrum of Zn-cyt c, indicating photoinduced electron conduction via occupied MOs. The voltage dependence of the photocurrent appeared to be linear and bidirectional like a photoconductor, which strongly supports the intramolecular ET mechanism in Zn-cyt c proposed on the basis of the theoretical calculations.

Assessment of Orbital-Optimized Third-Order Møller-Plesset Perturbation Theory and Its Spin-Component and Spin-Opposite Scaled Variants for Thermochemistry and Kinetics.

PubMed

Soydaş, Emine; Bozkaya, Uğur

2013-03-12

An assessment of the OMP3 method and its spin-component and spin-scaled variants for thermochemistry and kinetics is presented. For reaction energies of closed-shell systems, the CCSD, SCS-MP3, and SCS-OMP3 methods show better performances than other considered methods, and no significant improvement is observed due to orbital optimization. For barrier heights, OMP3 and SCS-OMP3 provide the lowest mean absolute deviations. The MP3 method yields considerably higher errors, and the spin scaling approaches do not help to improve upon MP3, but worsen it. For radical stabilization energies, the CCSD, OMP3, and SCS-OMP3 methods exhibit noticeably better performances than MP3 and its variants. Our results demonstrate that if the reference wave function suffers from a spin-contamination, then the MP3 methods dramatically fail. On the other hand, the OMP3 method and its variants can tolerate the spin-contamination in the reference wave function. For overall evaluation, we conclude that OMP3 is quite helpful, especially in electronically challenged systems, such as free radicals or transition states where spin contamination dramatically deteriorates the quality of the canonical MP3 and SCS-MP3 methods. Both OMP3 and CCSD methods scale as n(6), where n is the number of basis functions. However, the OMP3 method generally converges in much fewer iterations than CCSD. In practice, OMP3 is several times faster than CCSD in energy computations. Further, the stationary properties of OMP3 make it much more favorable than CCSD in the evaluation of analytic derivatives. For OMP3, the analytic gradient computations are much less expensive than CCSD. For the frequency computation, both methods require the evaluation of the perturbed amplitudes and orbitals. However, in the OMP3 case there is still a significant computational time savings due to simplifications in the analytic Hessian expression owing to the stationary property of OMP3. Hence, the OMP3 method emerges as a very useful tool for computational quantum chemistry.

Wave Journal Bearing. Part 2: Experimental Pressure Measurements and Fractional Frequency Whirl Threshold for Wave and Plain Journal Bearings

NASA Technical Reports Server (NTRS)

Walker, James F.; Dimofte, Florin; Addy, Harold E., Jr.

1995-01-01

A new hydrodynamic bearing concept, the wave journal bearing, is being developed because it has better stability characteristics than plain journal bearings while maintaining similar load capacity. An analysis code to predict the steady state and dynamic performance of the wave journal bearing is also part of the development. To verify numerical predictions and contrast the wave journal bearing's stability characteristics to a plain journal bearing, tests were conducted at NASA Lewis Research Center using an air bearing test rig. Bearing film pressures were measured at 16 ports located around the bearing circumference at the middle of the bearing length. The pressure measurements for both a plain journal bearing and a wave journal bearing compared favorably with numerical predictions. Both bearings were tested with no radial load to determine the speed threshold for self-excited fractional frequency whirl. The plain journal bearing started to whirl immediately upon shaft start-up. The wave journal did not incur self-excited whirl until 800 to 900 rpm as predicted by the analysis. Furthermore, the wave bearing's geometry limited the whirl orbit to less than the bearing's clearance. In contrast, the plain journal bearing did not limit the whirl orbit, causing it to rub.

Estimation of Supersonic Stage Separation Aerodynamics of Winged-Body Launch Vehicles Using Response Surface Methods

NASA Technical Reports Server (NTRS)

Erickson, Gary E.

2010-01-01

Response surface methodology was used to estimate the longitudinal stage separation aerodynamic characteristics of a generic, bimese, winged multi-stage launch vehicle configuration at supersonic speeds in the NASA LaRC Unitary Plan Wind Tunnel. The Mach 3 staging was dominated by shock wave interactions between the orbiter and booster vehicles throughout the relative spatial locations of interest. The inference space was partitioned into several contiguous regions within which the separation aerodynamics were presumed to be well-behaved and estimable using central composite designs capable of fitting full second-order response functions. The underlying aerodynamic response surfaces of the booster vehicle in belly-to-belly proximity to the orbiter vehicle were estimated using piecewise-continuous lower-order polynomial functions. The quality of fit and prediction capabilities of the empirical models were assessed in detail, and the issue of subspace boundary discontinuities was addressed. Augmenting the central composite designs to full third-order using computer-generated D-optimality criteria was evaluated. The usefulness of central composite designs, the subspace sizing, and the practicality of fitting lower-order response functions over a partitioned inference space dominated by highly nonlinear and possibly discontinuous shock-induced aerodynamics are discussed.

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

NASA Astrophysics Data System (ADS)

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; Nicholson, D. M.; Johnson, Duane D.

2014-11-01

The Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an efficient site-centered, electronic-structure technique for addressing an assembly of N scatterers. Wave functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number Lmax=(l,mmax), while scattering matrices, which determine spectral properties, are truncated at Lt r=(l,mt r) where phase shifts δl >ltr are negligible. Historically, Lmax is set equal to Lt r, which is correct for large enough Lmax but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for Lmax>Lt r with δl >ltr set to zero [X.-G. Zhang and W. H. Butler, Phys. Rev. B 46, 7433 (1992), 10.1103/PhysRevB.46.7433]. We present a numerically efficient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R3 process with rank N (ltr+1 ) 2 ] and includes higher-L contributions via linear algebra [R2 process with rank N (lmax+1) 2 ]. The augmented-KKR approach yields properly normalized wave functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe, and L 1 0 CoPt and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus Lmax for a given Lt r.

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

DOE PAGES

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; ...

2014-11-04

Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an ecient sitecentered, electronic-structure technique for addressing an assembly of N scatterers. Wave-functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number L max = (l,m) max, while scattering matrices, which determine spectral properties, are truncated at L tr = (l,m) tr where phase shifts δl>l tr are negligible. Historically, L max is set equal to L tr, which is correct for large enough L max but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for L maxmore » > L tr with δl>l tr set to zero [Zhang and Butler, Phys. Rev. B 46, 7433]. We present a numerically ecient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R 3 process with rank N(l tr + 1) 2] and includes higher-L contributions via linear algebra [R 2 process with rank N(l max +1) 2]. Augmented-KKR approach yields properly normalized wave-functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe and L1 0 CoPt, and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus L max for a given L tr.« less

Optimization of complex slater-type functions with analytic derivative methods for describing photoionization differential cross sections.

PubMed

Matsuzaki, Rei; Yabushita, Satoshi

2017-05-05

The complex basis function (CBF) method applied to various atomic and molecular photoionization problems can be interpreted as an L2 method to solve the driven-type (inhomogeneous) Schrödinger equation, whose driven term being dipole operator times the initial state wave function. However, efficient basis functions for representing the solution have not fully been studied. Moreover, the relation between their solution and that of the ordinary Schrödinger equation has been unclear. For these reasons, most previous applications have been limited to total cross sections. To examine the applicability of the CBF method to differential cross sections and asymmetry parameters, we show that the complex valued solution to the driven-type Schrödinger equation can be variationally obtained by optimizing the complex trial functions for the frequency dependent polarizability. In the test calculations made for the hydrogen photoionization problem with five or six complex Slater-type orbitals (cSTOs), their complex valued expansion coefficients and the orbital exponents have been optimized with the analytic derivative method. Both the real and imaginary parts of the solution have been obtained accurately in a wide region covering typical molecular regions. Their phase shifts and asymmetry parameters are successfully obtained by extrapolating the CBF solution from the inner matching region to the asymptotic region using WKB method. The distribution of the optimized orbital exponents in the complex plane is explained based on the close connection between the CBF method and the driven-type equation method. The obtained information is essential to constructing the appropriate basis sets in future molecular applications. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Gravitational perturbations and metric reconstruction: Method of extended homogeneous solutions applied to eccentric orbits on a Schwarzschild black hole

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hopper, Seth; Evans, Charles R.

2010-10-15

We calculate the gravitational perturbations produced by a small mass in eccentric orbit about a much more massive Schwarzschild black hole and use the numerically computed perturbations to solve for the metric. The calculations are initially made in the frequency domain and provide Fourier-harmonic modes for the gauge-invariant master functions that satisfy inhomogeneous versions of the Regge-Wheeler and Zerilli equations. These gravitational master equations have specific singular sources containing both delta function and derivative-of-delta function terms. We demonstrate in this paper successful application of the method of extended homogeneous solutions, developed recently by Barack, Ori, and Sago, to handle sourcemore » terms of this type. The method allows transformation back to the time domain, with exponential convergence of the partial mode sums that represent the field. This rapid convergence holds even in the region of r traversed by the point mass and includes the time-dependent location of the point mass itself. We present numerical results of mode calculations for certain orbital parameters, including highly accurate energy and angular momentum fluxes at infinity and at the black hole event horizon. We then address the issue of reconstructing the metric perturbation amplitudes from the master functions, the latter being weak solutions of a particular form to the wave equations. The spherical harmonic amplitudes that represent the metric in Regge-Wheeler gauge can themselves be viewed as weak solutions. They are in general a combination of (1) two differentiable solutions that adjoin at the instantaneous location of the point mass (a result that has order of continuity C{sup -1} typically) and (2) (in some cases) a delta function distribution term with a computable time-dependent amplitude.« less

A new nonlinear diffusion formalism in a magnetized plasma - Application to space physics and astrophysics

NASA Technical Reports Server (NTRS)

Karimbadi, H.; Krauss-Varban, D.

1992-01-01

A novel diffusion formalism that takes into account the finite width of resonances is presented. The resonance diagram technique is shown to reproduce the details of the particle orbits very accurately, and can be used to determine the acceleration/scattering in the presence of a given wave spectrum. Ways in which the nonlinear orbits can be incorporated into the diffusion equation are shown. The resulting diffusion equation is an extension of the Q-L theory to cases where the waves have large amplitudes and/or are coherent. This new equation does not have a gap at 90 deg in cases where the individual orbits can cross the gap. The conditions under which the resonance gap at 90-deg pitch angle exits are also examined.

Chirality and orbital order in charge density waves

NASA Astrophysics Data System (ADS)

van Wezel, Jasper

2011-12-01

Helical arrangements of spins are common among magnetic materials. The first material to harbor a corkscrew pattern of charge density, on the other hand, was discovered only very recently. The nature of the order parameter is of key relevance, since rotating a magnetic vector around any propagation vector trivially yields a helical pattern. In contrast, the purely scalar charge density cannot straightforwardly support a chiral state. Here we use a Landau order parameter analysis to resolve this paradox, and show that the chiral charge order may be understood as a form of orbital ordering. We discuss the microscopic mechanism driving the transition and show it to be of a general form, thus allowing for a broad class of materials to display this novel type of orbital-ordered chiral charge density wave.

Pseudospin symmetry for modified Rosen-Morse potential including a Pekeris-type approximation to the pseudo-centrifugal term

NASA Astrophysics Data System (ADS)

Wei, Gao-Feng; Dong, Shi-Hai

2010-11-01

By applying a Pekeris-type approximation to the pseudo-centrifugal term, we study the pseudospin symmetry of a Dirac nucleon subjected to scalar and vector modified Rosen-Morse (MRM) potentials. A complicated quartic energy equation and spinor wave functions with arbitrary spin-orbit coupling quantum number k are presented. The pseudospin degeneracy is checked numerically. Pseudospin symmetry is discussed theoretically and numerically in the limit case α rightarrow 0 . It is found that the relativistic MRM potential cannot trap a Dirac nucleon in this limit.

The divine clockwork: Bohr's correspondence principle and Nelson's stochastic mechanics for the atomic elliptic state

DOE Office of Scientific and Technical Information (OSTI.GOV)

Durran, Richard; Neate, Andrew; Truman, Aubrey

2008-03-15

We consider the Bohr correspondence limit of the Schroedinger wave function for an atomic elliptic state. We analyze this limit in the context of Nelson's stochastic mechanics, exposing an underlying deterministic dynamical system in which trajectories converge to Keplerian motion on an ellipse. This solves the long standing problem of obtaining Kepler's laws of planetary motion in a quantum mechanical setting. In this quantum mechanical setting, local mild instabilities occur in the Keplerian orbit for eccentricities greater than (1/{radical}(2)) which do not occur classically.

Gravitational waveforms from unequal-mass binaries with arbitrary spins under leading order spin-orbit coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tessmer, Manuel

This paper generalizes the structure of gravitational waves from orbiting spinning binaries under leading order spin-orbit coupling, as given in the work by Koenigsdoerffer and Gopakumar [Phys. Rev. D 71, 024039 (2005)] for single-spin and equal-mass binaries, to unequal-mass binaries and arbitrary spin configurations. The orbital motion is taken to be quasicircular and the fractional mass difference is assumed to be small against one. The emitted gravitational waveforms are given in analytic form.

UV emissions of Jupiter: exploration of the high-latitude regions through the UV spectrograph on NASA's Juno mission

NASA Astrophysics Data System (ADS)

Hue, Vincent; Gladstone, Randy; Versteeg, Maarten; Greathouse, Thomas K.; Davis, Michael; Gerard, Jean-Claude; Grodent, Denis; Bonfond, Bertrand

2016-10-01

The Juno mission offers the opportunity to study Jupiter, from its inner structure to its magnetospheric environment. Juno was launched on August 2011 and its Jupiter orbit insertion (JOI) planned for July 4th 2016, will place Juno in a 53.5 days capture orbit. A period reduction maneuver will be performed two orbits later to place Juno into 14-days elliptical orbits for the duration of the nominal mission, which includes 36 orbits. Juno-UVS is a UV spectrograph with a bandpass of 70 ≤ λ ≤ 205 nm, designed to characterize Jupiter UV emissions. One of the main additions of UVS compared to its predecessors is a 2.54 mm tantalum shielding, to protect it from the harsh radiation environment at Jupiter, and a scan mirror, to allow for targeting specific auroral regions during perijove passes. The scan mirror is located at the front end of the instrument and will be used to look at +/- 30° perpendicular to the Juno spin plane. The entrance slit of UVS has a dog-bone shape composed by three sections with field of views of 0.2°x2.5°, 0.025°x2.0° and 0.2°x2.5°, as projected onto the sky. It will provide new constraints on Jupiter's auroral nightside morphology and spectral features as well as the vertical structure of these emissions. It will bring remote-sensing constraints for the onboard waves and particle instruments (JADE, JEDI, Waves and MAG). The ability to change the pointing will allow relating the observed UV brightness of the regions magnetically connected to where Juno flies with the particles and waves measurements. We will discuss the planned observations and scientific targets for the nominal mission orbital sequence, which will consist of three UV datasets per orbit. We will present the results from the first orbit. As Juno orbit evolves during the mission, we will also present how these objectives evolve over time.

Accuracy of Estimating Highly Eccentric Binary Black Hole Parameters with Gravitational-wave Detections

NASA Astrophysics Data System (ADS)

Gondán, László; Kocsis, Bence; Raffai, Péter; Frei, Zsolt

2018-03-01

Mergers of stellar-mass black holes on highly eccentric orbits are among the targets for ground-based gravitational-wave detectors, including LIGO, VIRGO, and KAGRA. These sources may commonly form through gravitational-wave emission in high-velocity dispersion systems or through the secular Kozai–Lidov mechanism in triple systems. Gravitational waves carry information about the binaries’ orbital parameters and source location. Using the Fisher matrix technique, we determine the measurement accuracy with which the LIGO–VIRGO–KAGRA network could measure the source parameters of eccentric binaries using a matched filtering search of the repeated burst and eccentric inspiral phases of the waveform. We account for general relativistic precession and the evolution of the orbital eccentricity and frequency during the inspiral. We find that the signal-to-noise ratio and the parameter measurement accuracy may be significantly higher for eccentric sources than for circular sources. This increase is sensitive to the initial pericenter distance, the initial eccentricity, and the component masses. For instance, compared to a 30 {M}ȯ –30 {M}ȯ non-spinning circular binary, the chirp mass and sky-localization accuracy can improve by a factor of ∼129 (38) and ∼2 (11) for an initially highly eccentric binary assuming an initial pericenter distance of 20 M tot (10 M tot).

Separated-pair independent particle model and the generalized Brillouin theorem: ab initio calculations on the dissociation of polyatomic molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sundberg, Kenneth Randall

1976-01-01

A method is developed to optimize the separated-pair independent particle (SPIP) wave function; it is a special case of the separated-pair theory obtained by using two-term natural expansions of the geminals. The orbitals are optimized by a theory based on the generalized Brillouin theorem and iterative configuration interaction (CI) calculations in the space of the SPIP function and its single excitations. The geminal expansion coefficients are optimized by serial 2 x 2 CI calculations. Formulas are derived for the matrix elements. An algorithm to implement the method is presented, and the work needed to evaluate the molecular integrals is discussed.

Wave-formed structures and paleoenvironmental reconstruction

USGS Publications Warehouse

Clifton, H.E.; Dingler, J.R.

1984-01-01

Wave-formed sedimentary structures can be powerful interpretive tools because they reflect not only the velocity and direction of the oscillatory currents, but also the length of the horizontal component of orbital motion and the presence of velocity asymmetry within the flow. Several of these aspects can be related through standard wave theories to combinations of wave dimensions and water depth that have definable natural limits. For a particular grain size, threshold of particle movement and that of conversion from a rippled to flat bed indicate flow-velocity limits. The ratio of ripple spacing to grain size provides an estimate of the length of the near-bottom orbital motion. The degree of velocity asymmetry is related to the asymmetry of the bedforms, though it presently cannot be estimated with confidence. A plot of water depth versus wave height (h-H diagram) provides a convenient approach for showing the combination of wave parameters and water depths capable of generating any particular structure in sand of a given grain size. Natural limits on wave height and inferences or assumptions regarding either water depth or wave period based on geologic evidence allow refinement of the paleoenvironmental reconstruction. The assumptions and the degree of approximation involved in the different techniques impose significant constraints. Inferences based on wave-formed structures are most reliable when they are drawn in the context of other evidence such as the association of sedimentary features or progradational sequences. ?? 1984.

Low-Frequency Plasma Waves in Saturn's Magnetosphere: A Comprehensive Analysis of Magnetometer Data from the Cassini Era (2004-2017)

NASA Astrophysics Data System (ADS)

Meeks, Z. C.; Simon, S.; Kabanovic, S.; Liuzzo, L.

2017-12-01

Based on all available Cassini magnetic field data sets collected between 2004 and 2017, we construct a three-dimensional map of ion cyclotron waves (ICWs) in the Saturnian magnetosphere. First, we survey the magnetometer data for ICWs, which can be applied to constrain the local ion production rate, as well as the mass of the newly-generated ions. We find that the occurrence rate of ion cyclotron waves decreases according to a Fermi-Dirac-like profile w.r.t. radial distance, with only few waves observed beyond the orbit of Rhea. In the north-south direction, the ICW amplitude decreases non-linearly with no waves occurring farther than two Saturnian radii from the equatorial plane. The ICWs are generated in a narrow band (extension 0.3 Saturn radii) around the planet's equatorial plane and then propagate away from the magnetic equator in both hemispheres. We derive an analytical expression for the three-dimensional shape of the region populated by ICWs. We also analyze the distribution of mirror mode waves in Saturn's equatorial magnetosphere. We find that this wave mode occurs independent of Local Time. In radial direction, we identify a transition region between L=5.5 and L=6.5 where a drastic drop of ion cyclotron wave occurrence is juxtaposed with the emergence of the mirror mode wave. On average, the dilute atmospheres around Dione and Rhea have no statistically significant impact on either the ICWs or the mirror mode waves. We then apply hybrid (kinetic ions, fluid electrons) modeling to study the generation of ion cyclotron waves (ICWs) in Saturn's equatorial magnetosphere and to convert the observed ICW amplitudes into a profile of the local ion production rate. Previously, this conversion has been done exclusively at the orbit of Enceladus (Cowee et al. (2009)), but we expand this survey to the complete occurrence realm of ion cyclotron waves in Saturn's equatorial magnetosphere (between L=3.5 and L=9.5). In doing so, we provide a relationship between the observed ion cyclotron wave amplitude and ion production rate between the orbits of Enceladus and Rhea, which we use to characterize the sources of plasma in the Saturnian system.

Electroexcitation of Low-Lying Particle-Hole RPA States of 16O with WBP Interaction

NASA Astrophysics Data System (ADS)

Ali, H. Taqi; R. A., Radhi; Adil, M. Hussein

2014-12-01

The nuclear structure of 16O is studied in the framework of the particle-hole random phase approximation (ph RPA). The Hamiltonian is diagonalized within a model space with particle orbits {1d5/2,1d3/2, and 2s1/2} and the hole orbits {1p3/2 and 1p1/2} using Warburton and Brown interaction WBP. The ph RPA calculations are tested, by comparing the electron scattering form factors with the available experimental data. The results of electron scattering form factors and reduced transition strength for the states: 1-, T = 0 (7.116 MeV); 2-, T = 1 (12.968 MeV); 2-, T = 1 (20.412 MeV); and 3-, T = 0 (6.129 MeV) are interpreted in terms of the harmonic-oscillator (HO) wave functions of size parameter b. The occupation probabilities of the single particle and hole orbits are calculated. The spurious states are removed by adding the center of mass (CM) correction to the nuclear Hamiltonian. A comparison with the available experiments data is presented.

Critical Gradient Behavior of Alfvén Eigenmode Induced Fast-Ion Transport in Phase Space

NASA Astrophysics Data System (ADS)

Collins, C. S.; Pace, D. C.; van Zeeland, M. A.; Heidbrink, W. W.; Stagner, L.; Zhu, Y. B.; Kramer, G. J.; Podesta, M.; White, R. B.

2016-10-01

Experiments on DIII-D have shown that energetic particle (EP) transport suddenly increases when multiple Alfvén eigenmodes (AEs) cause particle orbits to become stochastic. Several key features have been observed; (1) the transport threshold is phase-space dependent and occurs above the AE linear stability threshold, (2) EP losses become intermittent above threshold and appear to depend on the types of AEs present, and (3) stiff transport causes the EP density profile to remain unchanged even if the source increases. Theoretical analysis using the NOVA and ORBIT codes shows that the threshold corresponds to when particle orbits become stochastic due to wave-particle resonances with AEs in the region of phase space measured by the diagnostics. The kick model in NUBEAM (TRANSP) is used to evolve the EP distribution function to study which modes cause the most transport and further characterize intermittent bursts of EP losses, which are associated with large scale redistribution through the domino effect. Work supported by the US DOE under DE-FC02-04ER54698.

Photoinduced dynamics to photoluminescence in Ln3+ (Ln = Ce, Pr) doped β-NaYF4 nanocrystals computed in basis of non-collinear spin DFT with spin-orbit coupling

NASA Astrophysics Data System (ADS)

Han, Yulun; Vogel, Dayton J.; Inerbaev, Talgat M.; May, P. Stanley; Berry, Mary T.; Kilin, Dmitri S.

2018-03-01

In this work, non-collinear spin DFT + U approaches with spin-orbit coupling (SOC) are applied to Ln3+ doped β-NaYF4 (Ln = Ce, Pr) nanocrystals in Vienna ab initio Simulation Package taking into account unpaired spin configurations using the Perdew-Burke-Ernzerhof functional in a plane wave basis set. The calculated absorption spectra from non-collinear spin DFT + U approaches are compared with that from spin-polarised DFT + U approaches. The spectral difference indicates the importance of spin-flip transitions of Ln3+ ions. Suite of codes for nonadiabatic dynamics has been developed for 2-component spinor orbitals. On-the-fly nonadiabatic coupling calculations provide transition probabilities facilitated by nuclear motion. Relaxation rates of electrons and holes are calculated using Redfield theory in the reduced density matrix formalism cast in the basis of non-collinear spin DFT + U with SOC. The emission spectra are calculated using the time-integrated method along the excited state trajectories based on nonadiabatic couplings.

Structures of cycloserine and 2-oxazolidinone probed by X-ray photoelectron spectroscopy: theory and experiment.

PubMed

Ahmed, Marawan; Wang, Feng; Acres, Robert G; Prince, Kevin C

2014-05-22

The electronic structures and properties of 2-oxazolidinone and the related compound cycloserine (CS) have been investigated using theoretical calculations and core and valence photoelectron spectroscopy. Isomerization of the central oxazolidine heterocycle and the addition of an amino group yield cycloserine. Theory correctly predicts the C, N, and O 1s core spectra, and additionally, we report theoretical natural bond orbital (NBO) charges. The valence ionization energies are also in agreement with theory and previous measurements. Although the lowest binding energy part of the spectra of the two compounds shows superficial similarities, further analysis of the charge densities of the frontier orbitals indicates substantial reorganization of the wave functions as a result of isomerization. The highest occupied molecular orbital (HOMO) of CS shows leading carbonyl π character with contributions from other heavy (non-H) atoms in the molecule, while the HOMO of 2-oxazolidinone (OX2) has leading nitrogen, carbon, and oxygen pπ characters. The present study further theoretically predicts bond resonance effects of the compounds, evidence for which is provided by our experimental measurements and published crystallographic data.

Description of the plasma diagnostics package (PDP) for the OSS-1 Shuttle mission and JSC plasma chamber test in conjunction with the fast pulse electron gun (FPEG)

NASA Technical Reports Server (NTRS)

Shawhan, S. D.

1982-01-01

The objectives, equipment, and techniques for the plasma diagnostics package (PDP) carried by the OSS-1 instrument payload of the STS-4 and scheduled for the Spacelab-2 mission are described. The goals of the first flight were to examine the Orbiter-magnetoplasma interactions by measuring the electric and magnetic field strengths, the ionized particle wakes, and the generated waves. The RMS was employed to lift the unit out of the bay in order to allow characterization of the fields, EM interference, and plasma contamination within 15 m of the Orbiter. The PDP will also be used to examine plasma depletion, chemical reaction rates, waves, and energized plasma produced by firing of the Orbiter thrusters. Operation of the PDP was carried out in the NASA Space Environment Simulation Laboratory test chamber, where the PDP was used to assay the fields, fluxes, wave amplitudes, and particle energy spectra. The PDP instrumentation is also capable of detecting thermal ions, thermal electrons suprathermal particles, VHF/UHF EMI levels, and the S-band field strength.

Description of nuclear systems with a self-consistent configuration-mixing approach. II. Application to structure and reactions in even-even s d -shell nuclei

NASA Astrophysics Data System (ADS)

Robin, C.; Pillet, N.; Dupuis, M.; Le Bloas, J.; Peña Arteaga, D.; Berger, J.-F.

2017-04-01

Background: The variational multiparticle-multihole configuration mixing approach to nuclei has been proposed about a decade ago. While the first applications followed rapidly, the implementation of the full formalism of this method has only been recently completed and applied in C. Robin, N. Pillet, D. Peña Arteaga, and J.-F. Berger, [Phys. Rev. C 93, 024302 (2016)], 10.1103/PhysRevC.93.024302 to 12C as a test-case. Purpose: The main objective of the present paper is to carry on the study that was initiated in that reference, in order to put the variational multiparticle-multihole configuration mixing method to more stringent tests. To that aim we perform a systematic study of even-even s d -shell nuclei. Method: The wave function of these nuclei is taken as a configuration mixing built on orbitals of the s d -shell, and both the mixing coefficients of the nuclear state and the single-particle wave functions are determined consistently from the same variational principle. As in the previous works, the calculations are done using the D1S Gogny force. Results: Various ground-state properties are analyzed. In particular, the correlation content and composition of the wave function as well as the single-particle orbitals and energies are examined. Binding energies and charge radii are also calculated and compared to experiment. The description of the first excited state is also examined and the corresponding transition densities are used as input for the calculation of reaction processes such as inelastic electron and proton scattering. Special attention is paid to the effect of the optimization of the single-particle states consistently with the correlations of the system. Conclusions: The variational multiparticle-multihole configuration mixing approach is systematically applied to the description of even-even s d -shell nuclei. Globally, the results are satisfying and encouraging. In particular, charge radii and excitation energies are nicely reproduced. However, the chosen valence-space truncation scheme precludes achieving maximum collectivity in the studied nuclei. Further refinement of the method and a better-suited interaction are necessary to remedy this situation.

An optimized full-configuration-interaction nuclear orbital approach to a ``hard-core'' interaction problem: Application to (3He)N-Cl2(B) clusters (N<=4)

NASA Astrophysics Data System (ADS)

de Lara-Castells, M. P.; Villarreal, P.; Delgado-Barrio, G.; Mitrushchenkov, A. O.

2009-11-01

An efficient full-configuration-interaction nuclear orbital treatment has been recently developed as a benchmark quantum-chemistry-like method to calculate ground and excited "solvent" energies and wave functions in small doped ΔEest clusters (N ≤4) [M. P. de Lara-Castells, G. Delgado-Barrio, P. Villarreal, and A. O. Mitrushchenkov, J. Chem. Phys. 125, 221101 (2006)]. Additional methodological and computational details of the implementation, which uses an iterative Jacobi-Davidson diagonalization algorithm to properly address the inherent "hard-core" He-He interaction problem, are described here. The convergence of total energies, average pair He-He interaction energies, and relevant one- and two-body properties upon increasing the angular part of the one-particle basis set (expanded in spherical harmonics) has been analyzed, considering Cl2 as the dopant and a semiempirical model (T-shaped) He-Cl2(B) potential. Converged results are used to analyze global energetic and structural aspects as well as the configuration makeup of the wave functions, associated with the ground and low-lying "solvent" excited states. Our study reveals that besides the fermionic nature of H3e atoms, key roles in determining total binding energies and wave-function structures are played by the strong repulsive core of the He-He potential as well as its very weak attractive region, the most stable arrangement somehow departing from the one of N He atoms equally spaced on equatorial "ring" around the dopant. The present results for N =4 fermions indicates the structural "pairing" of two H3e atoms at opposite sides on a broad "belt" around the dopant, executing a sort of asymmetric umbrella motion. This pairing is a compromise between maximizing the H3e-H3e and the He-dopant attractions, and suppressing at the same time the "hard-core" repulsion. Although the He-He attractive interaction is rather weak, its contribution to the total energy is found to scale as a power of three and it thus increasingly affects the pair density distributions as the cluster grows in size.

Generation of coherent spin-wave modes in yttrium iron garnet microdiscs by spin–orbit torque

PubMed Central

Collet, M.; de Milly, X.; d'Allivy Kelly, O.; Naletov, V. V.; Bernard, R.; Bortolotti, P.; Ben Youssef, J.; Demidov, V. E.; Demokritov, S. O.; Prieto, J. L.; Muñoz, M.; Cros, V.; Anane, A.; de Loubens, G.; Klein, O.

2016-01-01

In recent years, spin–orbit effects have been widely used to produce and detect spin currents in spintronic devices. The peculiar symmetry of the spin Hall effect allows creation of a spin accumulation at the interface between a metal with strong spin–orbit interaction and a magnetic insulator, which can lead to a net pure spin current flowing from the metal into the insulator. This spin current applies a torque on the magnetization, which can eventually be driven into steady motion. Tailoring this experiment on extended films has proven to be elusive, probably due to mode competition. This requires the reduction of both the thickness and lateral size to reach full damping compensation. Here we show clear evidence of coherent spin–orbit torque-induced auto-oscillation in micron-sized yttrium iron garnet discs of thickness 20 nm. Our results emphasize the key role of quasi-degenerate spin-wave modes, which increase the threshold current. PMID:26815737

A catalogue of potentially bright close binary gravitational wave sources

NASA Technical Reports Server (NTRS)

Webbink, Ronald F.

1985-01-01

This is a current print-out of results of a survey, undertaken in the spring of 1985, to identify those known binary stars which might produce significant gravitational wave amplitudes at earth, either dimensionless strain amplitudes exceeding a threshold h = 10(exp -21), or energy fluxes exceeding F = 10(exp -12) erg cm(exp -2) s(exp -1). All real or putative binaries brighter than a certain limiting magnitude (calculated as a function of primary spectral type, orbital period, orbital eccentricity, and bandpass) are included. All double degenerate binaries and Wolf-Rayet binaries with known or suspected orbital periods have also been included. The catalog consists of two parts: a listing of objects in ascending order of Right Ascension (Equinox B1950), followed by an index, listing of objects by identification number according to all major stellar catalogs. The object listing is a print-out of the spreadsheets on which the catalog is currently maintained. It should be noted that the use of this spreadsheet program imposes some limitations on the display of entries. Text entries which exceed the cell size may appear in truncated form, or may run into adjacent columns. Greek characters are not available; they are represented here by the first two or three letters of their Roman names, the first letter appearing as a capital or lower-case letter according to whether the capital or lower-case Greek character is represented. Neither superscripts nor subscripts are available; they appear here in normal position and type-face. The index provides the Right Ascension and Declination of objects sorted by catalogue number.

Pulsar discoveries by volunteer distributed computing and the strongest continuous gravitational wave signal

NASA Astrophysics Data System (ADS)

Knispel, Benjamin

2011-07-01

Neutron stars are the endpoints of stellar evolution and one of the most compact forms of matter in the universe. They can be observed as radio pulsars and are promising sources for the emission of continuous gravitational waves. Discovering new radio pulsars in tight binary orbits offers the opportunity to conduct very high precision tests of General Relativity and to further our understanding of neutron star structure and matter at super-nuclear densities. The direct detection of gravitational waves would validate Einstein's theory of Relativity and open a new window to the universe by offering a novel astronomical tool. This thesis addresses both of these scientific fields: the first fully coherent search for radio pulsars in tight, circular orbits has been planned, set up and conducted in the course of this thesis. Two unusual radio pulsars, one of them in a binary system, have been discovered. The other half of this thesis is concerned with the simulation of the Galactic neutron star population to predict their emission of continuous gravitational waves. First realistic statistical upper limits on the strongest continuous gravitational-wave signal and detection predictions for realistic all-sky blind searches have been obtained. The data from a large-scale pulsar survey with the 305-m Arecibo radio telescope were searched for signals from radio pulsars in binary orbits. The massive amount of computational work was done on hundreds of thousands of computers volunteered by members of the general public through the distributed computing project Einstein@Home. The newly developed analysis pipeline searched for pulsar spin frequencies below 250 Hz and for orbital periods as short as 11 min. The structure of the search pipeline consisting of data preparation, data analysis, result post-processing, and set-up of the pipeline components is presented in detail. The first radio pulsar, discovered with this search, PSR J2007+2722, is an isolated radio pulsar, likely from a double neutron star system disrupted by the second supernova. We present discovery and initial characterisation using observations from five of the largest radio telescopes worldwide. Only a dozen similar systems were previously known. The second discovered radio pulsar, PSR J1952+2630, is in a 9.4-hr orbit with most likely a massive white dwarf of at least 0.95 M⊙. We characterise its orbit by analysis of the apparent spin period changes. This pulsar most likely belongs to the very rare class of intermediate-mass binary pulsars, from which only five systems were previously known. It is a promising target for the future measurement of relativistic effects. In the second half of this thesis, the emission of continuous gravitational waves from a Galactic population of neutron stars is studied. For the first time, realistic estimates of the statistical upper limit of the expected gravitational wave signal are obtained, improving previous estimates by about a factor of six. The simulation is used to obtain for the first time detectability predictions for these objects with ground based gravitational wave detectors and realistic blind searches. It is also shown how to improve possible searches by maximising the number of detections for a fixed amount of computation cycles.

Cutting-edge Kinetic Physics with Parker Solar Probe and Solar Orbiter: The Arbitrary Linear Plasma Solver (ALPS)

NASA Astrophysics Data System (ADS)

Verscharen, D.; Klein, K. G.; Chandran, B. D. G.; Stevens, M. L.; Salem, C. S.; Bale, S. D.

2017-12-01

The Arbitrary Linear Plasma Solver (ALPS) is a parallelized numerical code that solves the dispersion relation in a hot (even relativistic) magnetized plasma with an arbitrary number of particle species with arbitrary gyrotropic equilibrium distribution functions for any direction of wave propagation with respect to the background field. In this way, ALPS retains generality and overcomes the shortcomings of previous (bi-)Maxwellian solvers for the plasma dispersion relations. The unprecedented high-resolution particle and field data products from Parker Solar Probe (PSP) and Solar Orbiter (SO) will require novel theoretical tools. ALPS is one such tool, and its use will make possible new investigations into the role of non-Maxwellian distributions in the near-Sun solar wind. It can be applied to numerous high-velocity-resolution systems, ranging from current space missions to numerical simulations. We will briefly discuss the ALPS algorithm and demonstrate its functionality based on previous solar-wind measurements. We will then highlight our plans for future applications of ALPS to PSP and SO observations.

Path-integral analysis of the time delay for wave-packet scattering and the status of complex tunneling times

NASA Astrophysics Data System (ADS)

Sokolovski, D.; Connor, J. N. L.

1990-12-01

The wave-packet simulation (WPS) method for calculating the time a tunneling particle spends inside a one-dimensional potential barrier is reexamined using the Feynman path-integral technique. Following earlier work by Sokolovski and Baskin [Phys. Rev. A 36, 4604 (1987)], the tunneling (or traversal) time tTpack is defined as a matrix element of a classical nonlocal functional between two states that represent the initial and transmitted wave packets. These states do not lie on the same orbit in Hilbert space; as a result, tTpack is complex-valued. It is shown that RetTpack reduces to the standard WPS result, tTphase, for conditions similar to those employed in the conventional WPS analysis. Similarly, ImtTpack is shown to contain information about the energy dependence of the transmission probability. Under semiclassical conditions, ImtTpack reduces to the well-known Wentzel-Kramers-Brillouin expression for the tunneling time. It is shown there are different definitions for the traversal time of a classical moving object, whose size is comparable to the width of the region of interest. In the quantum case, these different definitions correspond to different ways of analyzing the WPS experiment. The path-integral approach demonstrates that the tunneling-time problem is one of understanding the physical significance of complex-valued off-orbit matrix elements of an operator or functional. The physical content of complex-valued tunneling times is discussed. It is emphasized that the use of complex tunneling times includes real-time approaches as a special case. Nevertheless, there is a limitation in the description of tunneling experiments using tunneling times, whether real or complex. The path-integral approach does not supply a universal traversal time, analogous to a classical time, that can be used in quantum situations. It is demonstrated that the often expressed hope of finding a well-defined and universal real tunneling time is erroneous.