Large scale GW calculations

We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration, and do not require the explicit evaluation of virtual electronic states, nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semi-local or hybrid functionals. We applied the newly developed technique to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons

Role of surface states in the Casimir force between semiconducting films

We present results of first principle calculations of the Casimir force between Si films of nanometric size, which show that it depends significantly upon the configuration of the surface atoms, and give evidence of the importance of surface states.Comment: to be published on J.Phys.

Comparison of average larval fish vertical distributions among species exhibiting different transport pathways on the southeast United States continental shelf

Water currents are vertically structured in many marine systems and as a result, vertical movements by fish larvae and zooplankton affect horizontal transport (Power, 1984). In estuaries, the vertical movements of larvae with tidal periods can result in their retention or ingress (Fortier and Leggett, 1983; Rijnsdorp et al., 1985; Cronin and Forward, 1986; Forward et al., 1999). On the continental shelf, the vertical movements of organisms interact daily and ontogenetically with depth-varying currents to affect horizontal transport (Pillar et al., 1989; Barange and Pillar, 1992; Cowen et al., 1993, 2000; Batchelder et al., 2002)

Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies

Spin defects in wide-band gap semiconductors are promising systems for the realization of quantum bits, or qubits, in solid-state environments. To date, defect qubits have only been realized in materials with strong covalent bonds. Here, we introduce a strain-driven scheme to rationally design defect spins in functional ionic crystals, which may operate as potential qubits. In particular, using a combination of state-of-the-art ab-initio calculations based on hybrid density functional and many-body perturbation theory, we predicted that the negatively charged nitrogen vacancy center in piezoelectric aluminum nitride exhibits spin-triplet ground states under realistic uni- and bi-axial strain conditions; such states may be harnessed for the realization of qubits. The strain-driven strategy adopted here can be readily extended to a wide range of point defects in other wide-band gap semiconductors, paving the way to controlling the spin properties of defects in ionic systems for potential spintronic technologies.Comment: In press. 32 pages, 4 figures, 3 tables, Scientific Reports 201

A giant radio halo in the low luminosity X-ray cluster Abell 523

Radio halos are extended and diffuse non-thermal radio sources present at the cluster center, not obviously associated with any individual galaxy. A strong correlation has been found between the cluster X-ray luminosity and the halo radio power. We observe and analyze the diffuse radio emission present in the complex merging structure Abell 523, classified as a low luminosity X-ray cluster, to discuss its properties in the context of the halo total radio power versus X-ray luminosity correlation. We reduced VLA archive observations at 1.4 GHz to derive a deep radio image of the diffuse emission, and compared radio, optical, and X-ray data. Low-resolution VLA images detect a giant radio halo associated with a complex merging region. The properties of this new halo agree with those of radio halos in general discussed in the literature, but its radio power is about a factor of ten higher than expected on the basis of the cluster X-ray luminosity. Our study of this giant radio source demonstrates that radio halos can also be present in clusters with a low X-ray luminosity. Only a few similar cases have so far been found . This result suggests that this source represent a new class of objects, that cannot be explained by classical radio halo models. We suggest that the particle reacceleration related to merging processes is very efficient and/or the X-ray luminosity is not a good indicator of the past merging activity of a cluster.Comment: 5 pages, 6 figures, Astronomy and Astrophysics Letter in pres

Cosmic rays in magnetized intracluster plasma

Recent results are reported on Magnetic Fields in Clusters of Galaxies, Diffuse Radio Emission, and Radio - X-ray connection in Radio Halos.Comment: 2 pages, 1 figure, Invited talk at the JD15 "Magnetic Fields in Diffuse Media", IAU XXVII General Assembly, Rio de Janeir

A double radio halo in the close pair of galaxy clusters Abell 399 and Abell 401

Radio halos are faint radio sources usually located at the center of merging clusters of galaxies. These diffuse radio sources are rare, having so far been found only in about 30 clusters of galaxies, suggesting that particular conditions are needed to form and maintain them. It is interesting to investigate the presence of radio halos in close pairs of interacting clusters in order to possibly clarify their origin in relation to the evolutionary state of the merger. In this work, we study the case of the close pair of galaxy clusters A399 and A401. A401 is already known to contain a faint radio halo, while a hint of diffuse emission in A399 has been suggested based on the NVSS. To confirm this possibility, we analyzed deeper Very Large Array observations at 1.4 GHz of this cluster. We find that the central region of A399 is permeated by a diffuse low-surface brightness radio emission that we classify as a radio halo with a linear size of about 570 kpc and a central brightness of 0.3 micro-Jy/arcsec^2. Indeed, given their comparatively small projected distance of about 3 Mpc, the pair of galaxy clusters A401 and A399 can be considered as the first example of double radio halo system. The discovery of this double halo is extraordinary given the rarity of these radio sources in general and given that current X-ray data seem to suggest that the two clusters are still in a pre-merger state. Therefore, the origin of the double radio halo is likely to be attributed to the individual merging histories of each cluster separately, rather than to the result of a close encounter between the two systems.Comment: 6 pages, 4 figures, accepted for publication in A&

Nonempirical Range-separated Hybrid Functionals for Solids and Molecules

Dielectric-dependent hybrid (DDH) functionals were recently shown to yield accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than that of GW calculations. The fraction of exact exchange included in the definition of DDH functionals depends (self-consistently) on the dielectric constant of the material. Here we introduce a range-separated (RS) version of DDH functionals where short and long-range components are matched using system dependent, non-empirical parameters. We show that RS DDHs yield accurate electronic properties of inorganic and organic solids, including energy gaps and absolute ionization potentials. Furthermore we show that these functionals may be generalized to finite systems.Comment: In press. 13 pages, 7 figures, 8 tables, Physical Review B 201