Magnetic response of carbon nanotubes from ab initio calculations

We present {\it ab initio} calculations of the magnetic susceptibility and of the $^{13}$C chemical shift for carbon nanotubes, both isolated and in bundles. These calculations are performed using the recently proposed gauge-including projector augmented-wave approach for the calculation of magnetic response in periodic insulating systems. We have focused on the semiconducting zigzag nanotubes with diameters ranging from 0.6 to 1.6 nm. Both the susceptibility and the isotropic shift exhibit a dependence with the diameter (D) and the chirality of the tube (although this dependence is stronger for the susceptibility). The isotropic shift behaves asymptotically as $\alpha/D + 116.0$, where $\alpha$ is a different constant for each family of nanotubes. For a tube diameter of around 1.2 nm, a value normally found in experimental samples, our results are in excellent agreement with experiments. Moreover, we calculated the chemical shift of a double-wall tube. We found a diamagnetic shift of the isotropic lines corresponding to the atoms of the inner tube due to the effect of the outer tube. This shift is in good agreement with recent experiments, and can be easily explained by demagnetizing currents circulating the outer tube.Comment: 7 pages, 4 figure

Simple point-ion electrostatic model explains the cation distribution in spinel oxides

The A2BO4 spinel oxides are distinguished by having either a normal (N) or an inverse (I) distribution of the A, B cations on their sublattices. A point-ion electrostatic model parametrized by the oxygen displacement parameter u and by the relative cation valencies ZA vs ZB provides a simple rule for the structural preference for N or I: if ZA>ZB the structure is normal for u>0.2592 and inverse for u0.2578. This rule is illustrated for the known spinel oxides, proving to be ∼98% successful. © 2010 The American Physical Society

Robust sparse image reconstruction of radio interferometric observations with purify

Next-generation radio interferometers, such as the Square Kilometre Array (SKA), will revolutionise our understanding of the universe through their unprecedented sensitivity and resolution. However, to realise these goals significant challenges in image and data processing need to be overcome. The standard methods in radio interferometry for reconstructing images, such as CLEAN, have served the community well over the last few decades and have survived largely because they are pragmatic. However, they produce reconstructed inter\-ferometric images that are limited in quality and scalability for big data. In this work we apply and evaluate alternative interferometric reconstruction methods that make use of state-of-the-art sparse image reconstruction algorithms motivated by compressive sensing, which have been implemented in the PURIFY software package. In particular, we implement and apply the proximal alternating direction method of multipliers (P-ADMM) algorithm presented in a recent article. First, we assess the impact of the interpolation kernel used to perform gridding and degridding on sparse image reconstruction. We find that the Kaiser-Bessel interpolation kernel performs as well as prolate spheroidal wave functions, while providing a computational saving and an analytic form. Second, we apply PURIFY to real interferometric observations from the Very Large Array (VLA) and the Australia Telescope Compact Array (ATCA) and find images recovered by PURIFY are higher quality than those recovered by CLEAN. Third, we discuss how PURIFY reconstructions exhibit additional advantages over those recovered by CLEAN. The latest version of PURIFY, with developments presented in this work, is made publicly available.Comment: 22 pages, 10 figures, PURIFY code available at http://basp-group.github.io/purif

Distributed and parallel sparse convex optimization for radio interferometry with PURIFY

Next generation radio interferometric telescopes are entering an era of big data with extremely large data sets. While these telescopes can observe the sky in higher sensitivity and resolution than before, computational challenges in image reconstruction need to be overcome to realize the potential of forthcoming telescopes. New methods in sparse image reconstruction and convex optimization techniques (cf. compressive sensing) have shown to produce higher fidelity reconstructions of simulations and real observations than traditional methods. This article presents distributed and parallel algorithms and implementations to perform sparse image reconstruction, with significant practical considerations that are important for implementing these algorithms for Big Data. We benchmark the algorithms presented, showing that they are considerably faster than their serial equivalents. We then pre-sample gridding kernels to scale the distributed algorithms to larger data sizes, showing application times for 1 Gb to 2.4 Tb data sets over 25 to 100 nodes for up to 50 billion visibilities, and find that the run-times for the distributed algorithms range from 100 milliseconds to 3 minutes per iteration. This work presents an important step in working towards computationally scalable and efficient algorithms and implementations that are needed to image observations of both extended and compact sources from next generation radio interferometers such as the SKA. The algorithms are implemented in the latest versions of the SOPT (https://github.com/astro-informatics/sopt) and PURIFY (https://github.com/astro-informatics/purify) software packages {(Versions 3.1.0)}, which have been released alongside of this article.Comment: 25 pages, 5 figure

Genetic-algorithm discovery of a direct-gap and optically allowed superstructure from indirect-gap Si and Ge semiconductors

Combining two indirect-gap materials-with different electronic and optical gaps-to create a direct gap material represents an ongoing theoretical challenge with potentially rewarding practical implications, such as optoelectronics integration on a single wafer. We provide an unexpected solution to this classic problem, by spatially melding two indirect-gap materials (Si and Ge) into one strongly dipole-allowed direct-gap material. We leverage a combination of genetic algorithms with a pseudopotential Hamiltonian to search through the astronomic number of variants of Si /Ge /.../Si /Ge superstructures grown on (001) Si Ge . The search reveals a robust configurational motif-SiGe Si Ge SiGe on (001) Si Ge substrate (x≤0.4) presenting a direct and dipole-allowed gap resulting from an enhanced Γ-X coupling at the band edges. © 2012 American Physical Society

A Caching Scheme to Accelerate Kinetic Monte Carlo Simulations of Catalytic Reactions

Kinetic Monte Carlo (KMC) simulations have been instrumental in advancing our fundamental understanding of heterogeneously catalyzed reactions, with particular emphasis on structure sensitivity, ensemble effects, and the interplay between adlayer structure and adsorbate-adsorbate lateral interactions in shaping the observed kinetics. Yet, the computational cost of KMC remains high, thereby motivating the development of acceleration schemes that would improve the simulation effciency. We present an exact such scheme, which implements a caching algorithm along with shared-memory parallelization to improve the computational performance of simulations incorporating long-range adsorbate-adsorbate lateral interactions. This scheme is based on caching information about the energetic interaction patterns associated with the products of each possible lattice process (adsorption, desorption, reaction etc). Thus, every time a reaction occurs ("ongoing reaction") it enables fast updates of the rate constants of "affected reactions", i.e. possible reactions in the region of influence of the "ongoing reaction". Benchmarks on KMC simulations of NOx oxidation/reduction, yield acceleration factors of up to 20× when comparing single-thread runs without caching to runs on 16 threads with caching, for simulations with a cluster expansion Hamiltonian that incorporates up to 8th nearest-neighbor interactions

Cascading on extragalactic background light

High-energy gamma-rays propagating in the intergalactic medium can interact with background infrared photons to produce e+e- pairs, resulting in the absorption of the intrinsic gamma-ray spectrum. TeV observations of the distant blazar 1ES 1101-232 were thus recently used to put an upper limit on the infrared extragalactic background light density. The created pairs can upscatter background photons to high energies, which in turn may pair produce, thereby initiating a cascade. The pairs diffuse on the extragalactic magnetic field (EMF) and cascade emission has been suggested as a means for measuring its intensity. Limits on the IR background and EMF are reconsidered taking into account cascade emissions. The cascade equations are solved numerically. Assuming a power-law intrinsic spectrum, the observed 100 MeV - 100 TeV spectrum is found as a function of the intrinsic spectral index and the intensity of the EMF. Cascades emit mainly at or below 100 GeV. The observed TeV spectrum appears softer than for pure absorption when cascade emission is taken into account. The upper limit on the IR photon background is found to be robust. Inversely, the intrinsic spectra needed to fit the TeV data are uncomfortably hard when cascade emission makes a significant contribution to the observed spectrum. An EMF intensity around 1e-8 nG leads to a characteristic spectral hump in the GLAST band. Higher EMF intensities divert the pairs away from the line-of-sight and the cascade contribution to the spectrum becomes negligible.Comment: 5 pages, to be published as a research note in A&

Efficient Generalized Spherical CNNs

Many problems across computer vision and the natural sciences require the analysis of spherical data, for which representations may be learned efficiently by encoding equivariance to rotational symmetries. We present a generalized spherical CNN framework that encompasses various existing approaches and allows them to be leveraged alongside each other. The only existing non-linear spherical CNN layer that is strictly equivariant has complexity OpC2L5q, where C is a measure of representational capacity and L the spherical harmonic bandlimit. Such a high computational cost often prohibits the use of strictly equivariant spherical CNNs. We develop two new strictly equivariant layers with reduced complexity OpCL4q and OpCL3 log Lq, making larger, more expressive models computationally feasible. Moreover, we adopt efficient sampling theory to achieve further computational savings. We show that these developments allow the construction of more expressive hybrid models that achieve state-of-the-art accuracy and parameter efficiency on spherical benchmark problems

One-dimensional pair cascade emission in gamma-ray binaries

In gamma-ray binaries such as LS 5039 a large number of electron-positron pairs are created by the annihilation of primary very high energy (VHE) gamma-rays with photons from the massive star. The radiation from these particles contributes to the total high energy gamma-ray flux and can initiate a cascade, decreasing the effective gamma-ray opacity in the system. The aim of this paper is to model the cascade emission and investigate if it can account for the VHE gamma-ray flux detected by HESS from LS 5039 at superior conjunction, where the primary gamma-rays are expected to be fully absorbed. A one-dimensional cascade develops along the line-of-sight if the deflections of pairs induced by the surrounding magnetic field can be neglected. A semi-analytical approach can then be adopted, including the effects of the anisotropic seed radiation field from the companion star. Cascade equations are numerically solved, yielding the density of pairs and photons. In LS 5039, the cascade contribution to the total flux is large and anti-correlated with the orbital modulation of the primary VHE gamma-rays. The cascade emission dominates close to superior conjunction but is too strong to be compatible with HESS measurements. Positron annihilation does not produce detectable 511 keV emission. This study provides an upper limit to cascade emission in gamma-ray binaries at orbital phases where absorption is strong. The pairs are likely to be deflected or isotropized by the ambient magnetic field, which will reduce the resulting emission seen by the observer. Cascade emission remains a viable explanation for the detected gamma-rays at superior conjunction in LS 5039.Comment: 8 pages, 7 figures, 1 table, accepted for publication in Astronomy and Astrophysic

The intergalactic magnetic field constrained by Fermi/LAT observations of the TeV blazar 1ES 0229+200

TeV photons from blazars at relatively large distances, interacting with the optical-IR cosmic background, are efficiently converted into electron-positron pairs. The produced pairs are extremely relativistic (Lorentz factors of the order of 1e6 1e7 and promptly loose their energy through inverse Compton scatterings with the photons of the microwave cosmic background, producing emission in the GeV band. The spectrum and the flux level of this reprocessed emission is critically dependent on the intensity of the intergalactic magnetic field, B, that can deflect the pairs diluting the intrinsic emission over a large solid angle. We derive a simple relation for the reprocessed spectrum expected from a steady source. We apply this treatment to the blazar 1ES 0229+200, whose intrinsic very hard TeV spectrum is expected to be approximately steady. Comparing the predicted reprocessed emission with the upper limits measured by the Fermi/Large Area Telescope, we constrain the value of the intergalactic magnetic field to be larger than $B \simeq 5\times 10^{-15}$ Gauss, depending on the model of extragalactic background light.Comment: 5 pages 2 figures, revised version accepted for publication in MNRAS (Letters