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

Effects of magnetic fields on the cosmic-ray ionization of molecular cloud cores

Low-energy cosmic rays are the dominant source of ionization for molecular cloud cores. The ionization fraction, in turn, controls the coupling of the magnetic field to the gas and hence the dynamical evolution of the cores. The purpose of this work is to compute the attenuation of the cosmic-ray flux rate in a cloud core taking into account magnetic focusing, magnetic mirroring, and all relevant energy loss processes. We adopt a standard cloud model characterized by a mass-to-flux ratio supercritical by a factor of about 2 to describe the density and magnetic field distribution of a low-mass starless core, and we follow the propagation of cosmic rays through the core along flux tubes enclosing different amount of mass. We then extend our analysis to cores with different mass-to-flux ratios. We find that mirroring always dominates over focusing, implying a reduction of the cosmic-ray ionization rate by a factor of about 2-3 over most of a solar-mass core with respect to the value in the intercloud medium outside the core. For flux tubes enclosing larger masses the reduction factor is smaller, since the field becomes increasingly uniform at larger radii and lower densities. We also find that the cosmic-ray ionization rate is further reduced in clouds with stronger magnetic field, e.g. by a factor of about 4 for a marginally critical cloud. The magnetic field threading molecular cloud cores affects the penetration of low-energy cosmic rays and reduces the ionization rate by a factor 3-4 depending on the position inside the core and the magnetization of the core.Comment: 7 pages, 7 figures, to be published in Astronomy and Astrophysic

Synchrotron emission in molecular cloud cores: the SKA view

Understanding the role of magnetic fields in star-forming regions is of fundamental importance. In the near future, the exceptional sensitivity of SKA will offer a unique opportunity to evaluate the magnetic field strength in molecular clouds and cloud cores through synchrotron emission observations. The most recent Voyager 1 data, together with Galactic synchrotron emission and Alpha Magnetic Spectrometer data, constrain the flux of interstellar cosmic-ray electrons between $\approx3$ MeV and $\approx832$ GeV, in particular in the energy range relevant for synchrotron emission in molecular cloud cores at SKA frequencies. Synchrotron radiation is entirely due to primary cosmic-ray electrons, the relativistic flux of secondary leptons being completely negligible. We explore the capability of SKA in detecting synchrotron emission in two starless molecular cloud cores in the southern hemisphere, B68 and FeSt 1-457, and we find that it will be possible to reach signal-to-noise ratios of the order of $2-23$ at the lowest frequencies observable by SKA ($60-218$ MHz) with one hour of integration.Comment: 5 pages, 4 figures, accepted by Astronomy & Astrophysic

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

Cosmic rays as regulators of molecular cloud properties

Cosmic rays are the main agents in controlling the chemical evolution and setting the ambipolar diffusion time of a molecular cloud. We summarise the processes causing the energy degradation of cosmic rays due to their interaction with molecular hydrogen, focusing on the magnetic effects that influence their propagation. Making use of magnetic field configurations generated by numerical simulations, we show that the increase of the field line density in the collapse region results in a reduction of the cosmic-ray ionisation rate. As a consequence the ionisation fraction decreases, facilitating the decoupling between the gas and the magnetic field.Comment: 4 pages, 3 figures, conference proceedings in "Wind Bubbles, Astrospheres and the Heliosphere: Environments and Cosmic Rays", Bochum, Germany. Published in ASTRA proceedings, an Open Access Journal for Refereed Proceedings in Extraterrestrial Researc

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

A Finite-field Approach for GWGW Calculations Beyond the Random Phase Approximation

We describe a finite-field approach to compute density response functions, which allows for efficient $G_0W_0$ and $G_0W_0\Gamma_0$ calculations beyond the random phase approximation. The method is easily applicable to density functional calculations performed with hybrid functionals. We present results for the electronic properties of molecules and solids and we discuss a general scheme to overcome slow convergence of quasiparticle energies obtained from $G_0W_0\Gamma_0$ calculations, as a function of the basis set used to represent the dielectric matrix

Interstellar dust charging in dense molecular clouds: cosmic ray effects

The local cosmic-ray (CR) spectra are calculated for typical characteristic regions of a cold dense molecular cloud, to investigate two so far neglected mechanisms of dust charging: collection of suprathermal CR electrons and protons by grains, and photoelectric emission from grains due to the UV radiation generated by CRs. The two mechanisms add to the conventional charging by ambient plasma, produced in the cloud by CRs. We show that the CR-induced photoemission can dramatically modify the charge distribution function for submicron grains. We demonstrate the importance of the obtained results for dust coagulation: While the charging by ambient plasma alone leads to a strong Coulomb repulsion between grains and inhibits their further coagulation, the combination with the photoemission provides optimum conditions for the growth of large dust aggregates in a certain region of the cloud, corresponding to the densities $n(\mathrm{H_2})$ between $\sim10^4$ cm$^{-3}$ and $\sim10^6$ cm$^{-3}$. The charging effect of CR is of generic nature, and therefore is expected to operate not only in dense molecular clouds but also in the upper layers and the outer parts of protoplanetary discs.Comment: accepted by Ap

Cosmic-ray propagation at small scale: a support for protostellar disc formation

As long as magnetic fields remain frozen into the gas, the magnetic braking prevents the formation of protostellar discs. This condition is subordinate to the ionisation fraction characterising the inmost parts of a collapsing cloud. The ionisation level is established by the number and the energy of the cosmic rays able to reach these regions. Adopting the method developed in our previous studies, we computed how cosmic rays are attenuated as a function of column density and magnetic field strength. We applied our formalism to low- and high-mass star formation models obtained by numerical simulations of gravitational collapse that include rotation and turbulence. In general, we found that the decoupling between gas and magnetic fields, condition allowing the collapse to go ahead, occurs only when the cosmic-ray attenuation is taken into account with respect to a calculation in which the cosmic-ray ionisation rate is kept constant. We also found that the extent of the decoupling zone also depends on the dust grain size distribution and is larger if large grains (of radius about 0.1 microns) are formed by compression and coagulation during cloud collapse. The decoupling region disappears for the high-mass case due to magnetic field diffusion that is caused by turbulence and that is not included in the low-mass models. We infer that a simultaneous study of the cosmic-ray propagation during the cloud's collapse may lead to values of the gas resistivity in the innermost few hundred AU around a forming protostar that is higher than generally assumed.Comment: 8 pages, CRISM 2014 conference proceeding

Brexit or Bremain ? Evidence from bubble analysis

We applied the Johansen-Ledoit-Sornette (JLS) model to detect possible bubbles and crashes related to the Brexit/Bremain referendum scheduled for 23rd June 2016. Our implementation includes an enhanced model calibration using Genetic Algorithms. We selected a few historical financial series sensitive to the Brexit/Bremain scenario, representative of multiple asset classes. We found that equity and currency asset classes show no bubble signals, while rates, credit and real estate show super-exponential behaviour and instabilities typical of bubble regime. Our study suggests that, under the JLS model, equity and currency markets do not expect crashes or sharp rises following the referendum results. Instead, rates and credit markets consider the referendum a risky event, expecting either a Bremain scenario or a Brexit scenario edulcorated by central banks intervention. In the case of real estate, a crash is expected, but its relationship with the referendum results is unclear