Local Volume Effects in the Generalized Pseudopotential Theory

The generalized pseudopotential theory (GPT) is a powerful method for deriving real-space transferable interatomic potentials. Using a coarse-grained electronic structure, one can explicitly calculate the pair ion-ion and multi-ion interactions in simple and transition metals. Whilst successful in determining bulk properties, in central force metals the GPT fails to describe crystal defects for which there is a significant local volume change. A previous paper [PhysRevLett.66.3036 (1991)] found that by allowing the GPT total energy to depend upon some spatially-averaged local electron density, the energetics of vacancies and surfaces could be calculated within experimental ranges. In this paper, we develop the formalism further by explicitly calculating the forces and stress tensor associated with this total energy. We call this scheme the adaptive GPT (aGPT) and it is capable of both molecular dynamics and molecular statics. We apply the aGPT to vacancy formation and divacancy binding in hcp Mg and also calculate the local electron density corrections to the bulk elastic constants and phonon dispersion for which there is refinement over the baseline GPT treatment.Comment: 11 pages, 6 figure

A Persistent High-Energy Flux from the Heart of the Milky Way : Integral's view of the Galactic Center

The Ibis/Isgri imager on Integral detected for the first time a hard X-ray source, IGR J17456-2901, located within 1' of Sgr A* over the energy range 20-100 keV. Here we present the results of a detailed analysis of ~7 Ms of Integral observations of the GC. With an effective exposure of 4.7 Ms we have obtained more stringent positional constraints on this HE source and constructed its spectrum in the range 20-400 keV. Furthermore, by combining the Isgri spectrum with the total X-ray spectrum corresponding to the same physical region around SgrA* from XMM data, and collected during part of the Integral observations, we constructed and present the first accurate wide band HE spectrum for the central arcmins of the Galaxy. Our complete analysis of the emission properties of IGR shows that it is faint but persistent with no variability above 3 sigma contrary to what was alluded to in our first paper. This result, in conjunction with the spectral characteristics of the X-ray emission from this region, suggests that the source is most likely not point-like but, rather, that it is a compact, yet diffuse, non-thermal emission region. The centroid of IGR is estimated to be R.A.=17h45m42.5, decl.=-28deg59'28'', offset by 1' from the radio position of Sgr A* and with a positional uncertainty of 1'. Its 20-400 keV luminosity at 8 kpc is L=5.4x10^35 erg/sec. Very recently, Hess detected of a source of ~TeV g-rays also located within 1' of Sgr A*. We present arguments in favor of an interpretation according to which the photons detected by Integral and Hess arise from the same compact region of diffuse emission near the central BH and that the supernova remnant Sgr A East could play an important role as a contributor of very HE g-rays to the overall spectrum from this region.Comment: 14 pages, 11 figures, Accepted for publication in Ap

A model of large volumetric capacitance in graphene supercapacitors based on ion clustering

Electric double layer supercapacitors are promising devices for high-power energy storage based on the reversible absorption of ions into porous, conducting electrodes. Graphene is a particularly good candidate for the electrode material in supercapacitors due to its high conductivity and large surface area. In this paper we consider supercapacitor electrodes made from a stack of graphene sheets with randomly-inserted "spacer" molecules. We show that the large volumetric capacitances C > 100 F/cm^3 observed experimentally can be understood as a result of collective intercalation of ions into the graphene stack and the accompanying nonlinear screening by graphene electrons that renormalizes the charge of the ion clusters.Comment: 13 pages, 5 figures; additional discussion and supporting calculations adde

Localization dynamics of fluids in random confinement

The dynamics of two-dimensional fluids confined within a random matrix of obstacles is investigated using both colloidal model experiments and molecular dynamics simulations. By varying fluid and matrix area fractions in the experiment, we find delocalized tracer particle dynamics at small matrix area fractions and localized motion of the tracers at high matrix area fractions. In the delocalized region, the dynamics is subdiffusive at intermediate times, and diffusive at long times, while in the localized regime, trapping in finite pockets of the matrix is observed. These observations are found to agree with the simulation of an ideal gas confined in a weakly correlated matrix. Our results show that Lorentz gas systems with soft interactions are exhibiting a smoothening of the critical dynamics and consequently a rounded delocalization-to-localization transition.Comment: 5 pages, 3 figure

Unbiased bases (Hadamards) for 6-level systems: Four ways from Fourier

In quantum mechanics some properties are maximally incompatible, such as the position and momentum of a particle or the vertical and horizontal projections of a 2-level spin. Given any definite state of one property the other property is completely random, or unbiased. For N-level systems, the 6-level ones are the smallest for which a tomographically efficient set of N+1 mutually unbiased bases (MUBs) has not been found. To facilitate the search, we numerically extend the classification of unbiased bases, or Hadamards, by incrementally adjusting relative phases in a standard basis. We consider the non-unitarity caused by small adjustments with a second order Taylor expansion, and choose incremental steps within the 4-dimensional nullspace of the curvature. In this way we prescribe a numerical integration of a 4-parameter set of Hadamards of order 6.Comment: 5 pages, 2 figure

Theory of hopping conduction in arrays of doped semiconductor nanocrystals

The resistivity of a dense crystalline array of semiconductor nanocrystals (NCs) depends in a sensitive way on the level of doping as well as on the NC size and spacing. The choice of these parameters determines whether electron conduction through the array will be characterized by activated nearest-neighbor hopping or variable-range hopping (VRH). Thus far, no general theory exists to explain how these different behaviors arise at different doping levels and for different types of NCs. In this paper we examine a simple theoretical model of an array of doped semiconductor NCs that can explain the transition from activated transport to VRH. We show that in sufficiently small NCs, the fluctuations in donor number from one NC to another provide sufficient disorder to produce charging of some NCs, as electrons are driven to vacate higher shells of the quantum confinement energy spectrum. This confinement-driven charging produces a disordered Coulomb landscape throughout the array and leads to VRH at low temperature. We use a simple computer simulation to identify different regimes of conduction in the space of temperature, doping level, and NC diameter. We also discuss the implications of our results for large NCs with external impurity charges and for NCs that are gated electrochemically.Comment: 14 pages, 10 figures; extra schematic figures added; revised introductio

The problem of shot selection in basketball

In basketball, every time the offense produces a shot opportunity the player with the ball must decide whether the shot is worth taking. In this paper, I explore the question of when a team should shoot and when they should pass up the shot by considering a simple theoretical model of the shot selection process, in which the quality of shot opportunities generated by the offense is assumed to fall randomly within a uniform distribution. I derive an answer to the question "how likely must the shot be to go in before the player should take it?", and show that this "lower cutoff" for shot quality $f$ depends crucially on the number $n$ of shot opportunities remaining (say, before the shot clock expires), with larger $n$ demanding that only higher-quality shots should be taken. The function $f(n)$ is also derived in the presence of a finite turnover rate and used to predict the shooting rate of an optimal-shooting team as a function of time. This prediction is compared to observed shooting rates from the National Basketball Association (NBA), and the comparison suggests that NBA players tend to wait too long before shooting and undervalue the probability of committing a turnover.Comment: 7 pages, 2 figures; comparison to NBA data adde