Solving surface structures from normal incidence X-ray standing wave data

A program is provided to determine structural parameters of atoms in or adsorbed on surfaces by refinement of atomistic models towards experimentally determined data generated by the normal incidence X-ray standing wave (NIXSW) technique. The method employs a combination of Differential Evolution Genetic Algorithms and Steepest Descent Line Minimisations to provide a fast, reliable and user friendly tool for experimentalists to interpret complex multidimensional NIXSW data sets.

A uniformly valid far field asymptotic expansion of the green function for two-dimensional propagation above a homogeneous impedance plane

A generalized asymptotic expansion in the far field for the problem of cylindrical wave reflection at a homogeneous impedance plane is derived. The expansion is shown to be uniformly valid over all angles of incidence and values of surface impedance, including the limiting cases of zero and infinite impedance. The technique used is a rigorous application of the modified steepest descent method of Ot

Partial spectral projected gradient method with active-set strategy for linearly constrained optimization

A method for linearly constrained optimization which modifies and generalizes recent box-constraint optimization algorithms is introduced. The new algorithm is based on a relaxed form of Spectral Projected Gradient iterations. Intercalated with these projected steps, internal iterations restricted to faces of the polytope are performed, which enhance the efficiency of the algorithm. Convergence proofs are given and numerical experiments are included and commented. Software supporting this paper is available through the Tango Project web page: http://www.ime.usp.br/similar to egbirgin/tango/.

CASPT2 Study of the Potential Energy Surface of the HSO(2) System

The importance of the HSO(2) system in atmospheric and combustion chemistry has motivated several works dedicated to the study of associated structures and chemical reactions. Nevertheless controversy still exists in connection with the reaction SH + O(2) -> H + SO(2) and also related to the role of the HSOO isomers in the potential energy surface (PES). Here we report high-level ab initio calculation for the electronic ground state of the HSO(2) system. Energetic, geometric, and frequency properties for the major stationary states of the PES are reported at the same level of calculations:,CASPT2/aug-cc-pV(T+d)Z. This study introduces three new stationary points (two saddle points and one minimum). These structures allow the connection of the skewed HSOOs and the HSO(2) minima defining new reaction paths for SH + O(2) -> H + SO(2) and SH + O(2) -> OH + SO. In addition, the location of the HSOO isomers in the reaction pathways have been clarified.

Problemas de Riemann-Hilbert

Pós-graduação em Matemática - IBILCE

Comparison of multiple-input single-output single-user ultra-wideband systems with pre-distortion

This paper presents a performance analysis of a baseband multiple-input single-output ultra-wideband system over scenarios CM1 and CM3 of the IEEE 802.15.3a channel model, incorporating four different schemes of pre-distortion: time reversal, zero-forcing pre-equaliser, constrained least squares pre-equaliser, and minimum mean square error pre-equaliser. For the third case, a simple solution based on the steepest-descent (gradient) algorithm is adopted and compared with theoretical results. The channel estimations at the transmitter are assumed to be truncated and noisy. Results show that the constrained least squares algorithm has a good trade-off between intersymbol interference reduction and signal-to-noise ratio preservation, providing a performance comparable to the minimum mean square error method but with lower computational complexity. Copyright (C) 2011 John Wiley & Sons, Ltd.

Asymptotic integral kernel for ensembles of random normal matrices with radial potentials

The method of steepest descent is used to study the integral kernel of a family of normal random matrix ensembles with eigenvalue distribution P-N (z(1), ... , z(N)) = Z(N)(-1)e(-N)Sigma(N)(i=1) V-alpha(z(i)) Pi(1 <= i<j <= N) vertical bar z(i) - z(j)vertical bar(2), where V-alpha(z) = vertical bar z vertical bar(alpha), z epsilon C and alpha epsilon inverted left perpendicular0, infinity inverted right perpendicular. Asymptotic formulas with error estimate on sectors are obtained. A corollary of these expansions is a scaling limit for the n-point function in terms of the integral kernel for the classical Segal-Bargmann space. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3688293]

On new maximal supergravity and its BPS domain-walls

We revise the SU(3)-invariant sector of N  = 8 supergravity with dyonic SO(8) gaugings. By using the embedding tensor formalism, analytic expressions for the scalar potential, superpotential(s) and fermion mass terms are obtained as a function of the electromagnetic phase ω and the scalars in the theory. Equipped with these results, we explore non-supersymmetric AdS critical points at ω ≠ 0 for which perturbative stability could not be analysed before. The ω-dependent superpotential is then used to derive first-order flow equations and obtain new BPS domain-wall solutions at ω ≠ 0. We numerically look at steepest-descent paths motivated by the (conjectured) RG flows.

Optimized design of the prestress in continuous bridge decks

In this paper a method for automatic design of the prestress in continuous bridge decks is presented. In a first step of the procedure the optimal prestressed force for a completely geometrically defined and feasible prestress layout is obtained by means of linear programming techniques. Further on, in a second step the prestress geometry and minimum force are automatically found by steepest descent optimization techniques. Finally this methodology is applied to two-span continuous bridge decks and from the obtained results some preliminary design rules can be drawn.

Two-dimensional isostatic meshes in the finite element method

In a Finite Element (FE) analysis of elastic solids several items are usually considered, namely, type and shape of the elements, number of nodes per element, node positions, FE mesh, total number of degrees of freedom (dot) among others. In this paper a method to improve a given FE mesh used for a particular analysis is described. For the improvement criterion different objective functions have been chosen (Total potential energy and Average quadratic error) and the number of nodes and dof's of the new mesh remain constant and equal to the initial FE mesh. In order to find the mesh producing the minimum of the selected objective function the steepest descent gradient technique has been applied as optimization algorithm. However this efficient technique has the drawback that demands a large computation power. Extensive application of this methodology to different 2-D elasticity problems leads to the conclusion that isometric isostatic meshes (ii-meshes) produce better results than the standard reasonably initial regular meshes used in practice. This conclusion seems to be independent on the objective function used for comparison. These ii-meshes are obtained by placing FE nodes along the isostatic lines, i.e. curves tangent at each point to the principal direction lines of the elastic problem to be solved and they should be regularly spaced in order to build regular elements. That means ii-meshes are usually obtained by iteration, i.e. with the initial FE mesh the elastic analysis is carried out. By using the obtained results of this analysis the net of isostatic lines can be drawn and in a first trial an ii-mesh can be built. This first ii-mesh can be improved, if it necessary, by analyzing again the problem and generate after the FE analysis the new and improved ii-mesh. Typically, after two first tentative ii-meshes it is sufficient to produce good FE results from the elastic analysis. Several example of this procedure are presented.

Coupled CFD Shape Optimization for aerodynamic profiles

The present document deals with the optimization of shape of aerodynamic profiles -- The objective is to reduce the drag coefficient on a given profile without penalising the lift coefficient -- A set of control points defining the geometry are passed and parameterized as a B-Spline curve -- These points are modified automatically by means of CFD analysis -- A given shape is defined by an user and a valid volumetric CFD domain is constructed from this planar data and a set of user-defined parameters -- The construction process involves the usage of 2D and 3D meshing algorithms that were coupled into own- code -- The volume of air surrounding the airfoil and mesh quality are also parametrically defined -- Some standard NACA profiles were used by obtaining first its control points in order to test the algorithm -- Navier-Stokes equations were solved for turbulent, steady-state ow of compressible uids using the k-epsilon model and SIMPLE algorithm -- In order to obtain data for the optimization process an utility to extract drag and lift data from the CFD simulation was added -- After a simulation is run drag and lift data are passed to the optimization process -- A gradient-based method using the steepest descent was implemented in order to define the magnitude and direction of the displacement of each control point -- The control points and other parameters defined as the design variables are iteratively modified in order to achieve an optimum -- Preliminary results on conceptual examples show a decrease in drag and a change in geometry that obeys to aerodynamic behavior principles

Hybrid Variable Neighborhood HyperHeuristics for Exam Timetabling Problems

This paper presents our work on analysing the high level search within a graph based hyperheuristic. The graph based hyperheuristic solves the problem at a higher level by searching through permutations of graph heuristics rather than the actual solutions. The heuristic permutations are then used to construct the solutions. Variable Neighborhood Search, Steepest Descent, Iterated Local Search and Tabu Search are compared. An analysis of their performance within the high level search space of heuristics is also carried out. Experimental results on benchmark exam timetabling problems demonstrate the simplicity and efficiency of this hyperheuristic approach. They also indicate that the choice of the high level search methodology is not crucial and the high level search should explore the heuristic search space as widely as possible within a limited searching time. This simple and general graph based hyperheuristic may be applied to a range of timetabling and optimisation problems.

Hybrid Variable Neighborhood HyperHeuristics for Exam Timetabling Problems

This paper presents our work on analysing the high level search within a graph based hyperheuristic. The graph based hyperheuristic solves the problem at a higher level by searching through permutations of graph heuristics rather than the actual solutions. The heuristic permutations are then used to construct the solutions. Variable Neighborhood Search, Steepest Descent, Iterated Local Search and Tabu Search are compared. An analysis of their performance within the high level search space of heuristics is also carried out. Experimental results on benchmark exam timetabling problems demonstrate the simplicity and efficiency of this hyperheuristic approach. They also indicate that the choice of the high level search methodology is not crucial and the high level search should explore the heuristic search space as widely as possible within a limited searching time. This simple and general graph based hyperheuristic may be applied to a range of timetabling and optimisation problems.

Boosting the performance of metaheuristics for the MinLA problem using a more discriminating evaluation function

International audience

Targeting injury prevention strategies to adolescents of Pacific Islander descent : what will work?

Background: Ethnicity is rarely considered in injury prevention program development, even though this is known to impact on participation in injury risk behaviour. An understanding of injury, risk behaviour and risk and protective factors specific to adolescents of Pacific Islander descent will inform the development of prevention strategies appropriate to this group.----- Aims: To determine patterns of injury and associated risk behaviour among adolescents of Pacific Islander descent, and to understand the risk and protective factors that influence injury rates among this group.----- Methods: A total of 875 Year 9 students from five Queensland high schools completed a survey during health classes. Seventy-one students (n = 38 male) identified as Pacific Islander. The survey consisted of scales examining injury, risk taking behaviour, and relationships with family, school and police.----- Results: The leading causes of injury among adolescents of Pacific Islander descent were sports (48%) and transport (e.g. 45% reported bicycle injuries). Interpersonal violence related injuries were also relatively frequent, with 28% having been injured in a fight. Reports of alcohol use were relatively low (20% c.f. 40% of the remaining sample), however reports of other risk behaviours were relatively high (e.g. 43% c.f. 25% of remaining sample reported a group fight).----- Discussion and conclusions: Conclusions will be drawn regarding risk-related injuries reported by adolescents of Pacific Islander descent and those of other ethnic backgrounds. Additionally, risk and protective factors relating to family, school and police will be explored, in order to inform prevention strategies appropriate to this group.