Block bond-order potential as a convergent moments-based method

The theory of a novel bond-order potential, which is based on the block Lanczos algorithm, is presented within an orthogonal tight-binding representation. The block scheme handles automatically the very different character of sigma and pi bonds by introducing block elements, which produces rapid convergence of the energies and forces within insulators, semiconductors, metals, and molecules. The method gives the first convergent results for vacancies in semiconductors using a moments-based method with a low number of moments. Our use of the Lanczos basis simplifies the calculations of the band energy and forces, which allows the application of the method to the molecular dynamics simulations of large systems. As an illustration of this convergent O(N) method we apply the block bond-order potential to the large scale simulation of the deformation of a carbon nanotube.Comment: revtex, 43 pages, 11 figures, submitted to Phys. Rev.

Development of a tight-binding potential for bcc-Zr. Application to the study of vibrational properties

We present a tight-binding potential based on the moment expansion of the density of states, which includes up to the fifth moment. The potential is fitted to bcc and hcp Zr and it is applied to the computation of vibrational properties of bcc-Zr. In particular, we compute the isothermal elastic constants in the temperature range 1200K < T < 2000K by means of standard Monte Carlo simulation techniques. The agreement with experimental results is satisfactory, especially in the case of the stability of the lattice with respect to the shear associated with C'. However, the temperature decrease of the Cauchy pressure is not reproduced. The T=0K phonon frequencies of bcc-Zr are also computed. The potential predicts several instabilities of the bcc structure, and a crossing of the longitudinal and transverse modes in the (001) direction. This is in agreement with recent ab initio calculations in Sc, Ti, Hf, and La.Comment: 14 pages, 6 tables, 4 figures, revtex; the kinetic term of the isothermal elastic constants has been corrected (Eq. (4.1), Table VI and Figure 4

Mathematical Aspects of the Periodic Law

We review different studies of the Periodic Law and the set of chemical elements from a mathematical point of view. This discussion covers the first attempts made in the 19th century up to the present day. Mathematics employed to study the periodic system includes number theory, information theory, order theory, set theory and topology. Each theory used shows that it is possible to provide the Periodic Law with a mathematical structure. We also show that it is possible to study the chemical elements taking advantage of their phenomenological properties, and that it is not always necessary to reduce the concept of chemical elements to the quantum atomic concept to be able to find interpretations for the Periodic Law. Finally, a connection is noted between the lengths of the periods of the Periodic Law and the philosophical Pythagorean doctrine.Comment: 20 pages, PDF fil

Spectral quark model and low-energy hadron phenomenology

We propose a spectral quark model which can be applied to low energy hadronic physics. The approach is based on a generalization of the Lehmann representation of the quark propagator. We work at the one-quark-loop level. Electromagnetic and chiral invariance are ensured with help of the gauge technique which provides particular solutions to the Ward-Takahashi identities. General conditions on the quark spectral function follow from natural physical requirements. In particular, the function is normalized, its all positive moments must vanish, while the physical observables depend on negative moments and the so-called log-moments. As a consequence, the model is made finite, dispersion relations hold, chiral anomalies are preserved, and the twist expansion is free from logarithmic scaling violations, as requested of a low-energy model. We study a variety of processes and show that the framework is very simple and practical. Finally, incorporating the idea of vector-meson dominance, we present an explicit construction of the quark spectral function which satisfies all the requirements. The corresponding momentum representation of the resulting quark propagator exhibits only cuts on the physical axis, with no poles present anywhere in the complex momentum space. The momentum-dependent quark mass compares very well to recent lattice calculations. A large number of predictions and relations can be deduced from our approach for such quantities as the pion light-cone wave function, non-local quark condensate, pion transition form factor, pion valence parton distribution function, etc.Comment: revtex, 24 pages, 3 figure

New Insights into White-Light Flare Emission from Radiative-Hydrodynamic Modeling of a Chromospheric Condensation

(abridged) The heating mechanism at high densities during M dwarf flares is poorly understood. Spectra of M dwarf flares in the optical and near-ultraviolet wavelength regimes have revealed three continuum components during the impulsive phase: 1) an energetically dominant blackbody component with a color temperature of T $\sim$ 10,000 K in the blue-optical, 2) a smaller amount of Balmer continuum emission in the near-ultraviolet at lambda $<$ 3646 Angstroms and 3) an apparent pseudo-continuum of blended high-order Balmer lines. These properties are not reproduced by models that employ a typical "solar-type" flare heating level in nonthermal electrons, and therefore our understanding of these spectra is limited to a phenomenological interpretation. We present a new 1D radiative-hydrodynamic model of an M dwarf flare from precipitating nonthermal electrons with a large energy flux of $10^{13}$ erg cm$^{-2}$ s$^{-1}$. The simulation produces bright continuum emission from a dense, hot chromospheric condensation. For the first time, the observed color temperature and Balmer jump ratio are produced self-consistently in a radiative-hydrodynamic flare model. We find that a T $\sim$ 10,000 K blackbody-like continuum component and a small Balmer jump ratio result from optically thick Balmer and Paschen recombination radiation, and thus the properties of the flux spectrum are caused by blue light escaping over a larger physical depth range compared to red and near-ultraviolet light. To model the near-ultraviolet pseudo-continuum previously attributed to overlapping Balmer lines, we include the extra Balmer continuum opacity from Landau-Zener transitions that result from merged, high order energy levels of hydrogen in a dense, partially ionized atmosphere. This reveals a new diagnostic of ambient charge density in the densest regions of the atmosphere that are heated during dMe and solar flares.Comment: 50 pages, 2 tables, 13 figures. Accepted for publication in the Solar Physics Topical Issue, "Solar and Stellar Flares". Version 2 (June 22, 2015): updated to include comments by Guest Editor. The final publication is available at Springer via http://dx.doi.org/10.1007/s11207-015-0708-

Multimessenger astronomy with the Einstein Telescope

Gravitational waves (GWs) are expected to play a crucial role in the development of multimessenger astrophysics. The combination of GW observations with other astrophysical triggers, such as from gamma-ray and X-ray satellites, optical/radio telescopes, and neutrino detectors allows us to decipher science that would otherwise be inaccessible. In this paper, we provide a broad review from the multimessenger perspective of the science reach offered by the third generation interferometric GW detectors and by the Einstein Telescope (ET) in particular. We focus on cosmic transients, and base our estimates on the results obtained by ET's predecessors GEO, LIGO, and Virgo.Comment: 26 pages. 3 figures. Special issue of GRG on the Einstein Telescope. Minor corrections include

Aggressions, social cognitions, anger and sadness in bullies and victims

Background: The present study aimed to investigate children's social information processing (SIP) and emotions in the bullying situation, taking into account reactive and proactive aggression. More specifically, we investigated the way in which children interpret social information, which goals they select, how they evaluate their responses and which emotions they express in hypothetical situations. Method: The participants comprised 242 Dutch children (120 girls and 122 boys; mean age: 117.2 months), who were assigned by means of peer nominations (Salmivalli, Lagerspetz, et al., 1996) to one of the following roles: bully (n = 21), follower of the bully (n = 38), victim (n = 35), defender of the victim (n = 48), outsider (n = 52) and not involved (n = 32). Sixteen children (including 3 bully/victims) were not given any role. The reactive and proactive aggression scale (Dodge, & Coie, 1987) was filled out by teachers in order to test the association between these types of aggression and involvement in bullying. Children were presented with ambiguous scenarios and responded to questions about attribution of intent, goal selection and emotions (anger and sadness). In addition, two questionnaires were administered to children: one assessed perceived self-efficacy in performing aggression, inhibiting aggression and using verbal persuasion skills, and the other assessed expected outcomes from behaving aggressively or prosocially. Results: Results showed that while reactive aggression was common in bullies and victims, proactive aggression was only characteristic of bullies. Both bullies and victims, compared to the other children, scored higher on hostile interpretation, anger, retaliation and ease of aggression. Bullies and followers claimed that it was easy for them to use verbal persuasion, while victims turned out to be the saddest group. All children, irrespective of their role in the peer group, thought that aggressive as well as prosocial behavior was more likely to produce desired results from a friendly peer than from an aggressive one. Conclusions: Bullies and victims seem to be similar in reactive aggression, SIP, and in the expression of anger, but the motivations which lead to their behavior may be different, as well as the final outcomes of their acts. © Association for Child Psychology and Psychiatry, 2004

D* Production in Deep Inelastic Scattering at HERA

This paper presents measurements of D^{*\pm} production in deep inelastic scattering from collisions between 27.5 GeV positrons and 820 GeV protons. The data have been taken with the ZEUS detector at HERA. The decay channel $D^{*+}\to (D^0 \to K^- \pi^+) \pi^+$ (+ c.c.) has been used in the study. The $e^+p$ cross section for inclusive D^{*\pm} production with $5<Q^2<100 GeV^2$ and $y<0.7$ is 5.3 \pms 1.0 \pms 0.8 nb in the kinematic region {$1.3<p_T(D^{*\pm})<9.0$ GeV and $| \eta(D^{*\pm}) |<1.5$}. Differential cross sections as functions of p_T(D^{*\pm}), $\eta(D^{*\pm}), W$ and $Q^2$ are compared with next-to-leading order QCD calculations based on the photon-gluon fusion production mechanism. After an extrapolation of the cross section to the full kinematic region in p_T(D^{*\pm}) and $\eta$(D^{*\pm}), the charm contribution $F_2^{c\bar{c}}(x,Q^2)$ to the proton structure function is determined for Bjorken $x$ between 2 $\cdot$ 10$^{-4}$ and 5 $\cdot$ 10$^{-3}$.Comment: 17 pages including 4 figure

Observation of Scaling Violations in Scaled Momentum Distributions at HERA

Charged particle production has been measured in deep inelastic scattering (DIS) events over a large range of $x$ and $Q^2$ using the ZEUS detector. The evolution of the scaled momentum, $x_p$, with $Q^2,$ in the range 10 to 1280 $GeV^2$, has been investigated in the current fragmentation region of the Breit frame. The results show clear evidence, in a single experiment, for scaling violations in scaled momenta as a function of $Q^2$.Comment: 21 pages including 4 figures, to be published in Physics Letters B. Two references adde