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At least 91 records · Page 5

All-electron molecular Dirac-Hartree-Fock calculations - Properties of the group IV monoxides GeO, SnO, and PbO

Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

Dyall, Kenneth G.↗

The approximation of radiative effects in relativistic gravity - Gravitational radiation reaction and energy loss in nearly Newtonian systems

An argument is presented to determine the accuracy with which a solution of Einstein's field equations of gravitation must be approximated in order to describe the dominant effects of gravitational radiation emission from weak-field systems. Several previous calculations are compared in the light of this argument, and some apparent discrepancies among them are resolved. The majority of these calculations support the 'quadrupole formulae' for gravitational radiation energy loss and radiation reaction.

Walker, M.↗

Collisional excitation of electron Landau levels in strong magnetic fields

The cross sections for the excitation and deexcitation of the quantized transverse energy levels of an electron in a magnetic field are calculated for electron-proton and electron-electron collisions in light of the importance of the cross sections for studies of X-ray pulsar emission. First-order matrix elements are calculated using the Dirac theory of the electron, thus taking into account relativistic effects, which are believed to be important in accreting neutron stars. Results for the collisional excitation of ground state electrons by protons are presented which demonstrate the importance of proton recoil and relativistic effects, and it is shown that electron-electron excitations may contribute 10 to 20% of the excitation rate from electron-proton scattering in a Maxwellian plasma. Finally, calculations of the cross section for electron-proton small-angle scattering are presented which lead to relaxation rates for the electron velocity distribution which are modified by the magnetic field, and to a possible increase in the value of the Coulomb logarithm.

Langer, S. H.↗

Influence of point defects on the electronic and topological properties of monolayer WTe 2

In some topological insulators such as monolayers of WTe 2 or graphene with spin-orbit coupling, band inversion originates from chemical bonding and space group symmetry, in contrast to materials such as Bi 2 Se 3 , where the band inversion derives from relativistic effects in the atoms. In the former, band inversion is susceptible to changes of the chemical environment, e.g., by defects, while the latter are less affected by defects due to the larger energy scale associated with atomic relativistic effects. Motivated by recent experiments, we study the effect of Te vacancies and Te adatoms on the electronic properties of WTe 2 . We find that the Te vacancies have a formation energy of 2.21 eV, while the formation energy of the Te adatoms is much lower with 0.72 eV. Here, the vacancies strongly influence the band structure and we present evidence that band inversion is already reversed at the nominal composition of WTe 1.97 . In contrast, we show that the adatoms do not change the electronic structure in the vicinity of the Fermi level and thus the topological properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Tidal disruptions by supermassive black holes - Hydrodynamic evolution of stars on a Schwarzschild background

We present a three-dimensional numerical study of tidal disruption of a main-sequence star by a supermassive black hole. The simulations include general relativistic effects which are important in this regime. We analyze stars in a marginally bound orbit around the black hole with pericentric separation of a few Schwarzschild radii. We show that during a close passage, as a result of relativistic effects analogous to the perihelion shift, the trajectories of the debris of the star fan out into a crescent-like shape centered on the black hole. We also discuss the increase of the central density of the star as it approaches pericentric distance, the fraction of the debris accreted by the hole, its accretion rate, the distribution of debris orbits bound to the hole, and the velocity of unbound ejected material. We compare these results with the disruption of the star by a Newtonian point mass.

Laguna, Pablo↗

Lepton–Nucleus Interactions within Microscopic Approaches

This review paper emphasizes the significance of microscopic calculations with quantified theoretical error estimates in studying lepton–nucleus interactions and their implications for electron scattering and accelerator neutrino oscillation measurements. We investigate two approaches: Green’s Function Monte Carlo and the extended factorization scheme, utilizing realistic nuclear target spectral functions. In our study, we include relativistic effects in Green’s Function Monte Carlo and validate the inclusive electron scattering cross section on carbon using available data. We compare the flux-folded cross sections for neutrino-carbon scattering with T2K and MINER$v$ A experiments, noting the substantial impact of relativistic effects in reducing the theoretical curve strength when compared to MINER$v$ A data. Additionally, we demonstrate that quantum Monte Carlo-based spectral functions accurately reproduce the quasi-elastic region in electron scattering data and T2K flux-folded cross sections. By comparing results from Green’s Function Monte Carlo and the spectral function approach, which share a similar initial target state description, we quantify errors associated with approximations in the factorization scheme and the relativistic treatment of kinematics in Green’s Function Monte Carlo.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Relativistic Astrophysics in Black Hole and Low-Mass Neutron Star Binaries LTSA98

My group, in close collaboration with Dr. Zhang's group at University of Alabama-Huntsville, have been systematically analyzing and re-analyzing a substantial amount of archival data from previous and ongoing X-ray missions, in order to study possible relativistic effects around stellar-mass black holes and neutron stars. Our effort has been focused primarily on the data from the Rossi X-ray Timing Explorer. We carefully studied interesting quasi-periodic X-ray variability in newly discovered black hole candidates (XTE J1859+226 and XTE J1550-564), which, as we had proposed earlier, could be caused by general relativistic process (e.g., frame dragging) around the central black hole. We also discovered an intriguing temporal correlation between X-ray photons at different energies that is associated with the quasi-periodic signals of interest. The results provided new insights into the physical origin of the phenomena. Furthermore, we studied the spectral lines of black hole candidates which provide another avenue for studying general relativistic processes around black holes. The lines-may originate in the relativistic jets (which could be powered by the spin of the black hole) or in the disk around the black hole, as in the cases of 4U 1630-47 and GX 339-4 (two well-known black hole candidates), and may thus be distorted or shifted due to relativistic effects. Of course, neutron star systems were not forgotten either. After examining the properties of newly discovered fast quasi-periodic variability (at kiloHertz) associated with such systems, we proposed a relativistic model to explain the origin of the signals. We have also started to use new great observatories in orbit (such as Chandra and XMM-Newton) to observe the sources that are of interest to us. Finally, interesting results were also been obtained from our collaborations with other groups who are interested in some of the same objects. Such collaborative efforts have greatly enhanced the project and will likely continue in the future.

Cui, Wei↗

Spin–orbit configuration interaction study of spectral properties of PbO

Relativistic calculations of the structural and spectral properties of the PbO molecule can provide fundamental information about the importance of a proper treatment of angular momentum coupling among electrons in order to achieve accurate computational results for spectral properties. Specifically, the nature of these couplings in PbO is expected to be intermediate between the LS- and jj-coupling limits because of its light/heavy element composition. This article reports potential energy curves, transition energies, electric dipole transition moments, permanent dipole moments and spectroscopic constants of PbO calculated using a multireference single plus double excitations spin–orbit configuration interaction approach in the context of relativistic effective core potentials and their concomitant spin–orbit coupling operators. The calculated results are in general agreement with both available experimental results as well as earlier calculations. New values for properties of excited states are also reported. It is noteworthy that certain properties show larger deviations from previous calculations. Furthermore, these deviations are attributed to direct and indirect relativistic effects resulting from diatomic electron–electron angular momentum coupling effects, which are included consistently in the calculations reported herein.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Accretion disk modeling of AGN continuum using non-LTE stellar atmospheres

Active galactic nuclei (AGN) accretion disk spectra were calculated using non-LTE stellar atmosphere models for Kerr and Schwarzschild geometries. It is found that the Lyman limit absorption edge, probably the most conclusive observational evidence for the accretion disk, would be drastically distorted and displaced by the relativistic effects from the large gravitational field of the central black hole and strong Doppler motion of emitting material on the disk surface. These effects are especially pronounced in the Kerr geometry. The strength of the Lyman limit absorption is very sensitive to the surface gravity in the stellar atmosphere models used. For models at the same temperature but different surface gravities, the strength of the Lyman edge exhibits an almost exponential decrease as the surface gravity approach the Eddington limit, which should approximate the thin disk atmosphere. The relativistic effects as well as the vanishing of the Lyman edge at the Eddington gravity may be the reasons that not many Lyman edges in the rest frames of AGNs and quasars are found.

Sun, Wei-Hsin↗

Weakly relativistic dispersion of Bernstein waves

Weakly relativistic effects on the dispersion of Bernstein waves are investigated for waves propagating nearly perpendicular to a uniform magnetic field in a Maxwellian plasma. Attention is focused on those large-wave-vector branches that are either weakly damped or join continuously onto weakly damped branches since these are the modes of most interest in applications. The transition between dispersion at perpendicular and oblique propagation is examined and major weakly relativistic effects can dominate even in low-temperature plasmas. A number of simple analytic criteria are obtained which delimit the ranges of harmonic number and propagation angle within which various types of weakly damped Bernstein modes can exist.

Robinson, P. A.↗

Ab initio calculation of the X 1 Sigma + state of CsH

Stevens et al. (1981) considered CsH as a two electron problem, but simulated the Cs core electrons by an empirical pseudopotential following the work by Bardsley (1970). These potentials, since they are derived empirically, include the relativistic effects and the atomic core-valence interactions. However, molecular core-core interactions are not accounted for. Stevens et al. obtained an R(e) value which is too small. This result was attributed to uncorrected core (proton)-core interactions in the molecule. The present investigation is concerned with a resolution of the discrepancies between the results of earlier studies. The X 1 Sigma + ground state of CsH is recalculated. The calculation employs a nine valence electron relativistic effective core potential (RECP) for Cs. The bonding in CsH is found to involve a Cs(6s)-H(1s) bond but with a significant ionic (Cs+H-) component.

Laskowski, B. C.↗

Geometry and pulse profiles of x-ray pulsars: Asymmetric relativistic fits to 4U1538 - 52 and vela x-1

Model calculation of inhomogenuous magnetized neutron star atmospheres are used to analyze the phase-dependent spectra of 4U 1538-52 and Vela X-1 taking into account general relativistic effects. A chi (exp 2) fitting procedure is used on the Ginga data for these objects to determine the geometry and the magnetic structure of the polar caps, as well as their size and location on the surface of the stars. Other parameters determined by the fit are the masses and radii of neutron stars, the accretion rates, and the rotation and magnetic inclination angles including an azimuthal offset to reproduce the asymmetry of the pulse shapes. We find that general relativistic effects play a significant role in determining the derived cap sizes, the fluxes, and the observational appearance of the pulses. There is evidence that the polar caps are unequal and nonantipodal, suggesting either an off-center or bent magnetic axis, or a strong nondipole component. The magnetic field structure is approximated by a two-component model. The rotation axes are inferred to be moderately close to the mean magnetic axes and seen at large inclinations with respect to the line of sight.

Bulik, T.↗

Comparison of state-interaction and spinor-representation calculations of spin-orbit coupling within exact two-component coupled-cluster theories

Here a benchmark study of state-interaction and spinor-representation calculations of spin-orbit coupling using the exact two-component Hamiltonians with atomic mean-field integrals (the X2CAMF schemes) at the equation-of-motion coupled-cluster singles and doubles level is reported. We adopt a version of the X2CAMF scheme with spin-orbit integrals correct to first order for the state-interaction calculations and a version correct to infinite order for the spinor-representation calculations. The differences between the state-interaction calculations with minimum active spaces to account for (quasi-)degeneracy and the spinor-representation calculations thus correspond to higher-order spin-orbit contributions. This state-interaction approach with scalar-relativistic effects accurately included in the reference functions and in the spin-orbit integrals is shown to exhibit robust performance for elements across the periodic table. On the other hand, the more rigorous spinor representation shows more rapid convergence with respect to the number of correlated electrons and is the preferred choice for accurate calculations for heavy elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Attosecond time delay in atomic photoionization: Angular-dependent transition from dipole to quadrupole and spin-flip dynamics

The angular distribution of attosecond Wigner time delay has been investigated including both quadrupole and relativistic effects using the relativistic-random-phase approximation that is based on the Dirac equation and includes significant aspects of many-body correlations. Here the results show a dramatic evolution of the time delay from (essentially nonrelativistic) dipole to quadrupole and spin-flip dynamics as a function of angle, thereby providing a venue for studying these interactions at the attosecond level.

74 ATOMIC AND MOLECULAR PHYSICS↗

Relativistic plasma effects and ion acceleration using Scarlet and ELI-NP

High energy density science (HEDS) explores the nature of matter under extreme conditions of temperature and pressure. It has wide ranging fundamental importance from understanding the physical structure of our planet to extreme phenomena in the cosmos. It also has many applications such as facilitating imaging with ions, neutrons, x-rays, gamma rays and more with new applications being developed, including materials processing and medical therapies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Steady-state solutions for relativistically strong electromagnetic waves in plasmas.

New steady-state solutions are derived which describe electromagnetic waves strong enough to make plasma ions and electrons relativistic. A two-fluid model is used throughout. The following solutions are studied: (1) linearly polarized waves with phase velocity much greater than c; (2) arbitrarily polarized waves with phase velocity near c, in a cold uniform plasma; (3) circularly polarized waves in a uniform plasma characterized by a scalar pressure tensor. All of these waves are capable of propagating in normally overdense plasmas, due to nonlinearities introduced by relativistic effects. The propagation of relativistically strong waves in a density gradient is examined, for the example of a circularly polarized wave strong enough to make electrons but not ions relativistic. It is shown that such a wave propagates at constant energy flux despite the nonlinearity of the system.

Max, C. E.↗

Noncausal effects in relativistic wave equations

The problem of determining whether a given type of external field interaction will lead to noncausal wave propagation in the context of the five-component Duffin-Kemmer-Petiau (DKP) spin-0 theory is considered. It is shown that if a Peirce decomposition of the DKP spin-0 equation is applied for each of the couplings in the equation, the causal properties become apparent from the form of the operator H in the resulting Schroedinger-type equation.

Guertin, R. F.↗

Noncausal effects in relativistic wave equations

Manifestly covariant wave equations describing particles with a unique mass and spin can, for certain types of external-field interactions, possess noncausal solutions. The paper reports a procedure for applying Pierce decomposition of all six couplings expressed in the Duffin-Kemmer-Petiau spin-0 formula. This treatment converts the equation to a form in which the causal properties are apparent. The conditions under which the causal properties of higher-spin equations can be made manifest are discussed.

Guertin, R. F.↗