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

Star product and the general Leigh-Strassler deformation

We extend the definition of the star product introduced by Lunin and Maldacena to study marginal deformations of N=4 SYM. The essential difference from the latter is that instead of considering U(1)xU(1) non-R-symmetry, with charges in a corresponding diagonal matrix, we consider two Z_3-symmetries followed by an SU(3) transformation, with resulting off-diagonal elements. From this procedure we obtain a more general Leigh-Strassler deformation, including cubic terms with the same index, for specific values of the coupling constants. We argue that the conformal property of N=4 SYM is preserved, in both beta- (one-parameter) and gamma_{i}-deformed (three-parameters) theories, since the deformation for each amplitude can be extracted in a prefactor. We also conclude that the obtained amplitudes should follow the iterative structure of MHV amplitudes found by Bern, Dixon and Smirnov.Comment: 21 pages, no figures, JHEP3, v2: references added, v3: appendix A added, v4: clarification in section 3.

Electron-phonon coupling and phonon self-energy in MgB2_2: do we really understand MgB2_2 Raman spectra ?

We consider a model Hamiltonian fitted on the ab-initio band structure to describe the electron-phonon coupling between the electronic $\sigma-$bands and the phonon E$_{2g}$ mode in MgB$_2$. The model allows for analytical calculations and numerical treatments using very large k-point grids. We calculate the phonon self-energy of the E$_{2g}$ mode along two high symmetry directions in the Brillouin zone. We demonstrate that the contribution of the $\sigma$ bands to the Raman linewidth of the E$_{2g}$ mode via the electron-phonon coupling is zero. As a consequence the large resonance seen in Raman experiments cannot be interpreted as originated from the $E_{2g}$ mode at $\Gamma$. We examine in details the effects of Fermi surface singularities in the phonon spectrum and linewidth and we determine the magnitude of finite temperature effects in the the phonon self-energy. From our findings we suggest several possible effects which might be responsible for the MgB$_2$ Raman spectra.Comment: 10 pages, 9 figure

Phonon surface mapping of graphite: disentangling quasi--degenerate phonon dispersions

The two-dimensional mapping of the phonon dispersions around the $K$ point of graphite by inelastic x-ray scattering is provided. The present work resolves the longstanding issue related to the correct assignment of transverse and longitudinal phonon branches at $K$. We observe an almost degeneracy of the three TO, LA and LO derived phonon branches and a strong phonon trigonal warping. Correlation effects renormalize the Kohn anomaly of the TO mode, which exhibits a trigonal warping effect opposite to that of the electronic band structure. We determined the electron--phonon coupling constant to be 166$\rm(eV/\AA)^2$ in excellent agreement to $GW$ calculations. These results are fundamental for understanding angle-resolved photoemission, double--resonance Raman and transport measurements of graphene based systems

Evaluating space measures in P systems

P systems with active membranes are a variant of P systems where membranes can be created by division of existing membranes, thus creating an exponential amount of resources in a polynomial number of steps. Time and space complexity classes for active membrane systems have been introduced, to characterize classes of problems that can be solved by different membrane systems making use of different resources. In particular, space complexity classes introduced initially considered a hypothetical real implementation by means of biochemical materials, assuming that every single object or membrane requires some constant physical space (corresponding to unary notation). A different approach considered implementation of P systems in silico, allowing to store the multiplicity of each object in each membrane using binary numbers. In both cases, the elements contributing to the definition of the space required by a system (namely, the total number of membranes, the total number of objects, the types of different membranes, and the types of different objects) was considered as a whole. In this paper, we consider a different definition for space complexity classes in the framework of P systems, where each of the previous elements is considered independently. We review the principal results related to the solution of different computationally hard problems presented in the literature, highlighting the requirement of every single resource in each solution. A discussion concerning possible alternative solutions requiring different resources is presented

Total energy global optimizations using non orthogonal localized orbitals

An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground state energy, without being trapped at local minima. The present approach overcomes the multiple minima problem present within the original formulation of orbital based $O(N)$ methods; it therefore makes it possible to perform $O(N)$ calculations for an arbitrary system, without including any information about the system bonding properties in the construction of the input wavefunctions. Furthermore, while retaining the same computational cost as the original approach, our formulation allows one to improve the variational estimate of the ground state energy, and the energy conservation during a molecular dynamics run. Several numerical examples for surfaces, bulk systems and clusters are presented and discussed.Comment: 24 pages, RevTex file, 5 figures available upon reques

Acceleration Schemes for Ab-Initio Molecular Dynamics and Electronic Structure Calculations

We study the convergence and the stability of fictitious dynamical methods for electrons. First, we show that a particular damped second-order dynamics has a much faster rate of convergence to the ground-state than first-order steepest descent algorithms while retaining their numerical cost per time step. Our damped dynamics has efficiency comparable to that of conjugate gradient methods in typical electronic minimization problems. Then, we analyse the factors that limit the size of the integration time step in approaches based on plane-wave expansions. The maximum allowed time step is dictated by the highest frequency components of the fictitious electronic dynamics. These can result either from the large wavevector components of the kinetic energy or from the small wavevector components of the Coulomb potential giving rise to the so called {\it charge sloshing} problem. We show how to eliminate large wavevector instabilities by adopting a preconditioning scheme that is implemented here for the first-time in the context of Car-Parrinello ab-initio molecular dynamics simulations of the ionic motion. We also show how to solve the charge-sloshing problem when this is present. We substantiate our theoretical analysis with numerical tests on a number of different silicon and carbon systems having both insulating and metallic character.Comment: RevTex, 9 figures available upon request, to appear in Phys. Rev.

A compact light readout system for longitudinally segmented shashlik calorimeters

The longitudinal segmentation of shashlik calorimeters is challenged by dead zones and non-uniformities introduced by the light collection and readout system. This limitation can be overcome by direct fiber-photosensor coupling, avoiding routing and bundling of the wavelength shifter fibers and embedding ultra-compact photosensors (SiPMs) in the bulk of the calorimeter. We present the first experimental test of this readout scheme performed at the CERN PS-T9 beamline in 2015 with negative particles in the 1-5~GeV energy range. In this paper, we demonstrate that the scheme does not compromise the energy resolution and linearity compared with standard light collection and readout systems. In addition, we study the performance of the calorimeter for partially contained charged hadrons to assess the $e/\pi$ separation capability and the response of the photosensors to direct ionization.Comment: To appear in Nuclear Instruments and Methods in Physics Research,

Yangians in Deformed Super Yang-Mills Theories

We discuss the integrability structure of deformed, four-dimensional N=4 super Yang-Mills theories using Yangians. We employ a recent procedure by Beisert and Roiban that generalizes the beta deformation of Lunin and Maldacena to produce N=1 superconformal gauge theories, which have the superalgebra SU(2,2|1)xU(1)xU(1). The deformed theories, including those with the more general twist, were shown to have retained their integrable structure. Here we examine the Yangian algebra of these deformed theories. In a five field subsector, we compute the two cases of SU(2)xU(1)xU(1)xU(1) and SU(2|1)xU(1)xU(1) as residual symmetries of SU(2,2|1)xU(1)xU(1). We compute a twisted coproduct for these theories, and show that only for the residual symmetry do we retain the standard coproduct. The twisted coproduct thus provides a method for symmetry breaking. However, the full Yangian structure of SU(2|3) is manifest in our subsector, albeit with twisted coproducts, and provides for the integrability of the theory.Comment: 17 page