Neutral winds derived from IRI parameters and from the HWM87 wind model for the sundial campaign of September, 1986

Meridional neutral winds derived from the height of the maximum ionization of the F2 layer are compared with values from results of the HWM87 empirical neutral wind model. The time period considered is the SUNDIAL-2 campaign, 21 Sept. through 5 Oct. 1986. Winds were derived from measurements by a global network of ionosondes, as well as from similar quantities generated by the International Reference Ionosphere. Global wind patterns from the three sources are similar. Differences tend to be the result of local or transient phenomena that are either too rapid to be described by the order of harmonics of the empirical models, or are the result of temporal changes not reproduced by models based on average conditions

GW quasi-particle spectra from occupied states only

We introduce a method that allows for the calculation of quasi-particle spectra in the GW approximation, yet avoiding any explicit reference to empty one-electron states. This is achieved by expressing the irreducible polarizability operator and the self-energy operator through a set of linear response equations, which are solved using a Lanczos-chain algorithm. We first validate our approach by calculating the vertical ionization energies of the benzene molecule and then show its potential by addressing the spectrum of a large molecule such as free-base tetraphenylporphyrin.Comment: 4 pages, 3 figure

Self-energy and lifetime of Shockley and image states on Cu(100) and Cu(111): Beyond the GW approximation of many-body theory

We report many-body calculations of the self-energy and lifetime of Shockley and image states on the (100) and (111) surfaces of Cu that go beyond the $GW$ approximation of many-body theory. The self-energy is computed in the framework of the GW\Gamma approximation by including short-range exchange-correlation (XC) effects both in the screened interaction W (beyond the random-phase approximation) and in the expansion of the self-energy in terms of W (beyond the GW approximation). Exchange-correlation effects are described within time-dependent density-functional theory from the knowledge of an adiabatic nonlocal XC kernel that goes beyond the local-density approximation.Comment: 8 pages, 5 figures, to appear in Phys. Rev.

The Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency

A novel picture of the quasiparticle (QP) gap in prototype semiconductors Si and Ge emerges from an analysis based on all-electron, self-consistent, GW calculations. The deep-core electrons are shown to play a key role via the exchange diagram --if this effect is neglected, Si becomes a semimetal. Contrary to current lore, the Ge 3d semicore states (e.g., their polarization) have no impact on the GW gap. Self-consistency improves the calculated gaps --a first clear-cut success story for the Baym-Kadanoff method in the study of real-materials spectroscopy; it also has a significant impact on the QP lifetimes. Our results embody a new paradigm for ab initio QP theory

The role of surface plasmons in the decay of image-potential states on silver surfaces

The combined effect of single-particle and collective surface excitations in the decay of image-potential states on Ag surfaces is investigated, and the origin of the long-standing discrepancy between experimental measurements and previous theoretical predictions for the lifetime of these states is elucidated. Although surface-plasmon excitation had been expected to reduce the image-state lifetime, we demonstrate that the subtle combination of the spatial variation of s-d polarization in Ag and the characteristic non-locality of many-electron interactions near the surface yields surprisingly long image-state lifetimes, in agreement with experiment.Comment: 4 pages, 2 figures, to appear in Phys. Rev. Let

The Effective Particle-Hole Interaction and the Optical Response of Simple Metal Clusters

Following Sham and Rice [L. J. Sham, T. M. Rice, Phys. Rev. 144 (1966) 708] the correlated motion of particle-hole pairs is studied, starting from the general two-particle Greens function. In this way we derive a matrix equation for eigenvalues and wave functions, respectively, of the general type of collective excitation of a N-particle system. The interplay between excitons and plasmons is fully described by this new set of equations. As a by-product we obtain - at least a-posteriori - a justification for the use of the TDLDA for simple-metal clusters.Comment: RevTeX, 15 pages, 5 figures in uufiles format, 1 figure avaible from [email protected]

Spectral properties of quasi-one-dimensional conductors with a finite transverse band dispersion

We determine the one-particle spectral function and the corresponding derived quantities for the conducting chain lattice with the finite inter-chain hopping $t_\perp$ and the three-dimensional long-range Coulomb electron-electron interaction. The standard $G_{0}W_{0}$ approximation is used. It is shown that, due to the optical character of the anisotropic plasmon dispersion caused by the finite $t_\perp$, the low energy quasi-particle $\delta$-peak appears in the spectral function in addition to the hump present at the energies of the order of plasmon energy. The particular attention is devoted to the continuous cross-over from the non-Fermi liquid to the Fermi liquid regime by increasing $t_\perp$. It is shown that the spectral weight of the hump transfers to the quasi-particle as the optical gap in the plasmon dispersion increases together with $t_\perp$, with the quasi-particle residuum $Z$ behaving like $- (\ln t_{\perp})^{-1}$ in the limit $t_{\perp}\to 0$. Our approach is appropriate for the wide range of energy scales given by the plasmon energy and the width of the conduction band, and is complementary to the Luttinger liquid techniques that are limited to the low energy regime close to the Fermi surface

Approximations for many-body Green's functions: insights from the fundamental equations

Several widely used methods for the calculation of band structures and photo emission spectra, such as the GW approximation, rely on Many-Body Perturbation Theory. They can be obtained by iterating a set of functional differential equations relating the one-particle Green's function to its functional derivative with respect to an external perturbing potential. In the present work we apply a linear response expansion in order to obtain insights in various approximations for Green's functions calculations. The expansion leads to an effective screening, while keeping the effects of the interaction to all orders. In order to study various aspects of the resulting equations we discretize them, and retain only one point in space, spin, and time for all variables. Within this one-point model we obtain an explicit solution for the Green's function, which allows us to explore the structure of the general family of solutions, and to determine the specific solution that corresponds to the physical one. Moreover we analyze the performances of established approaches like $GW$ over the whole range of interaction strength, and we explore alternative approximations. Finally we link certain approximations for the exact solution to the corresponding manipulations for the differential equation which produce them. This link is crucial in view of a generalization of our findings to the real (multidimensional functional) case where only the differential equation is known.Comment: 17 pages, 7 figure

Point defects, ferromagnetism and transport in calcium hexaboride

The formation energy and local magnetic moment of a series of point defects in CaB$_6$ are computed using a supercell approach within the generalized gradient approximation to density functional theory. Based on these results, speculations are made as to the influence of these defects on electrical transport. It is found that the substitution of Ca by La does not lead to the formation of a local moment, while a neutral B$_6$ vacancy carries a moment of 2.4 Bohr magnetons, mostly distributed over the six nearest-neighbour B atoms. A plausible mechanism for the ferromagnetic ordering of these moments is suggested. Since the same broken B-B bonds appear on the preferred (100) cleavage planes of the CaB$_6$ structure, it is argued that internal surfaces in polycrystals as well as external surfaces in general will make a large contribution to the observed magnetization.Comment: Calculated defect formation energies had to be corrected, due to the use of a wrong reference energy for the perfect crystal in the original pape