Phonon spectra and temperature variation of thermodynamic properties of fcc metals via Finnis-Sinclair type many body potentials: Sutton-Chen and improved Sutton-Chen models

Volume(density)-independent pair-potentials cannot describe metallic cohesion adequately as the presence of the free electron gas renders the total energy strongly dependent on the electron density. The embedded atom method (EAM) addresses this issue by replacing part of the total energy with an explicitly density-dependent term called the embedding function. Finnis and Sinclair proposed a model where the embedding function is taken to be proportional to the square root of the electron density. Models of this type are known as Finnis-Sinclair many body potentials. In this work we study a particular parametrization of the Finnis-Sinclair type potential, called the "Sutton-Chen" model, and a later version, called the "Quantum Sutton-Chen" model, to study the phonon spectra and the temperature variation thermodynamic properties of fcc metals. Both models give poor results for thermal expansion, which can be traced to rapid softening of transverse phonon frequencies with increasing lattice parameter. We identify the power law decay of the electron density with distance assumed by the model as the main cause of this behaviour and show that an exponentially decaying form of charge density improves the results significantly. Results for Sutton-Chen and our improved version of Sutton-Chen models are compared for four fcc metals: Cu, Ag, Au and Pt. The calculated properties are the phonon spectra, thermal expansion coefficient, isobaric heat capacity, adiabatic and isothermal bulk moduli, atomic root-mean-square displacement and Gr\"{u}neisen parameter. For the sake of comparison we have also considered two other models where the distance-dependence of the charge density is an exponential multiplied by polynomials. None of these models exhibits the instability against thermal expansion (premature melting) as shown by the Sutton-Chen model. We also present results obtained via pure pair potential models, in order to identify advantages and disadvantages of methods used to obtain the parameters of these potentials.

Formules de quadrature pour les fonctions entières de type exponentiel

Ce mémoire contient quelques résultats sur l'intégration numérique. Ils sont liés à la célèbre formule de quadrature de K. F. Gauss. Une généralisation très intéressante de la formule de Gauss a été obtenue par P. Turán. Elle est contenue dans son article publié en 1948, seulement quelques années après la seconde guerre mondiale. Étant données les circonstances défavorables dans lesquelles il se trouvait à l'époque, l'auteur (Turán) a laissé beaucoup de détails à remplir par le lecteur. Par ailleurs, l'article de Turán a inspiré une multitude de recherches; sa formule a été étendue de di érentes manières et plusieurs articles ont été publiés sur ce sujet. Toutefois, il n'existe aucun livre ni article qui contiennent un compte-rendu détaillé des résultats de base, relatifs à la formule de Turán. Je voudrais donc que mon mémoire comporte su samment de détails qui puissent éclairer le lecteur tout en présentant un exposé de ce qui a été fait sur ce sujet. Voici comment nous avons organisé le contenu de ce mémoire. 1-a. La formule de Gauss originale pour les polynômes - L'énoncé ainsi qu'une preuve. 1-b. Le point de vue de Turán - Compte-rendu détaillé des résultats de son article. 2-a. Une formule pour les polynômes trigonométriques analogue à celle de Gauss. 2-b. Une formule pour les polynômes trigonométriques analogue à celle de Turán. 3-a. Deux formules pour les fonctions entières de type exponentiel, analogues à celle de Gauss pour les polynômes. 3-b. Une formule pour les fonctions entières de type exponentiel, analogue à celle de Turán. 4-a. Annexe A - Notions de base sur les polynômes de Legendre. 4-b. Annexe B - Interpolation polynomiale. 4-c. Annexe C - Notions de base sur les fonctions entières de type exponentiel. 4-d. Annexe D - L'article de P. Turán.

Families of orthogonal functions defined by the Weyl groups of compact Lie groups

Plusieurs familles de fonctions spéciales de plusieurs variables, appelées fonctions d'orbites, sont définies dans le contexte des groupes de Weyl de groupes de Lie simples compacts/d'algèbres de Lie simples. Ces fonctions sont étudiées depuis près d'un siècle en raison de leur lien avec les caractères des représentations irréductibles des algèbres de Lie simples, mais également de par leurs symétries et orthogonalités. Nous sommes principalement intéressés par la description des relations d'orthogonalité discrète et des transformations discrètes correspondantes, transformations qui permettent l'utilisation des fonctions d'orbites dans le traitement de données multidimensionnelles. Cette description est donnée pour les groupes de Weyl dont les racines ont deux longueurs différentes, en particulier pour les groupes de rang $2$ dans le cas des fonctions d'orbites du type $E$ et pour les groupes de rang $3$ dans le cas de toutes les autres fonctions d'orbites.

Le problème de Coulomb-Dunkl dans le plan

Ce mémoire, composé d'un article en collaboration avec Monsieur Luc Vinet et Vincent X. Genest, est la suite du travail effectué sur les systèmes quantiques super-intégrables définis par des Hamiltoniens de type Dunkl. Plus particulièrement, ce mémoire vise l'analyse du problème de Coulomb-Dunkl dans le plan qui est une généralisation du système quantique de l'atome d'hydrogène impliquant des opérateurs de réflexion sur les variables x et y. Le modèle est défini par un potentiel en 1/r. Nous avons tout d'abord remarqué que l'Hamiltonien est séparable en coordonnées polaires et que les fonctions d'onde s'écrivent en termes de produits de polynômes de Laguerre généralisés et des harmoniques de Dunkl sur le cercle. L'algèbre générée par les opérateurs de symétrie nous a également permis de confirmer le caractère maximalement super-intégrable du problème de Coulomb-Dunkl. Nous avons aussi pu écrire explicitement les représentations de cette même algèbre. Nous avons finalement trouvé le spectre de l'énergie de manière algébrique.

Development of Shape Descriptors Based on Legendre Polynomials and Content-Based Retrieval of Scoliosis Images

The wealth of information available freely on the web and medical image databases poses a major problem for the end users: how to find the information needed? Content –Based Image Retrieval is the obvious solution.A standard called MPEG-7 was evolved to address the interoperability issues of content-based search.The work presented in this thesis mainly concentrates on developing new shape descriptors and a framework for content – based retrieval of scoliosis images.New region-based and contour based shape descriptor is developed based on orthogonal Legendre polymomials.A novel system for indexing and retrieval of digital spine radiographs with scoliosis is presented.

On Solutions of Holonomic Divided-Difference Equations on Non-Uniform Lattices

The main aim of this paper is the development of suitable bases (replacing the power basis x^n (n\in\IN_\le 0) which enable the direct series representation of orthogonal polynomial systems on non-uniform lattices (quadratic lattices of a discrete or a q-discrete variable). We present two bases of this type, the first of which allows to write solutions of arbitrary divided-difference equations in terms of series representations extending results given in [16] for the q-case. Furthermore it enables the representation of the Stieltjes function which can be used to prove the equivalence between the Pearson equation for a given linear functional and the Riccati equation for the formal Stieltjes function. If the Askey-Wilson polynomials are written in terms of this basis, however, the coefficients turn out to be not q-hypergeometric. Therefore, we present a second basis, which shares several relevant properties with the first one. This basis enables to generate the defining representation of the Askey-Wilson polynomials directly from their divided-difference equation. For this purpose the divided-difference equation must be rewritten in terms of suitable divided-difference operators developed in [5], see also [6].

Analysis of chain and blood group type and branching pattern of sialylated oligosaccharides by negative ion electrospray tandem mass spectrometry

We previously reported sequence determination of neutral oligosaccharides by negative ion electrospray tandem mass spectrometry on a quadrupole-orthogonal time-of-flight instrument with high sensitivity and without the need of derivatization. In the present report, we extend our strategies to sialylated oligosaccharides for analysis of chain and blood group types together with branching patterns. A main feature in the negative ion mass spectrometry approach is the unique double glycosidic cleavage induced by 3-glycosidic substitution, producing characteristic D-type fragments which can be used to distinguish the type 1 and type 2 chains, the blood group related Lewis determinants, 3,6-disubstituted core branching patterns, and to assign the structural details of each of the branches. Twenty mono- and disialylated linear and branched oligosaccharides were used for the investigation, and the sensitivity achieved is in the femtomole range. To demonstrate the efficacy of the strategy, we have determined a novel complex disialylated and monofucosylated tridecasaccharide that is based on the lacto-N-decaose core. The structure and sequence assignment was corroborated by :methylation analysis and H-1 NMR spectroscopy.

Variational approach in weighted Sobolev spaces to scattering by unbounded rough surfaces

We consider the problem of scattering of time harmonic acoustic waves by an unbounded sound soft surface which is assumed to lie within a finite distance of some plane. The paper is concerned with the study of an equivalent variational formulation of this problem set in a scale of weighted Sobolev spaces. We prove well-posedness of this variational formulation in an energy space with weights which extends previous results in the unweighted setting [S. Chandler-Wilde and P. Monk, SIAM J. Math. Anal., 37 (2005), pp. 598–618] to more general inhomogeneous terms in the Helmholtz equation. In particular, in the two-dimensional case, our approach covers the problem of plane wave incidence, whereas in the three-dimensional case, incident spherical and cylindrical waves can be treated. As a further application of our results, we analyze a finite section type approximation, whereby the variational problem posed on an infinite layer is approximated by a variational problem on a bounded region.

Sparse polynomial approximation in positive order Sobolev spaces with bounded mixed derivatives and applications to elliptic problems with random loading

In the present paper we study the approximation of functions with bounded mixed derivatives by sparse tensor product polynomials in positive order tensor product Sobolev spaces. We introduce a new sparse polynomial approximation operator which exhibits optimal convergence properties in L2 and tensorized View the MathML source simultaneously on a standard k-dimensional cube. In the special case k=2 the suggested approximation operator is also optimal in L2 and tensorized H1 (without essential boundary conditions). This allows to construct an optimal sparse p-version FEM with sparse piecewise continuous polynomial splines, reducing the number of unknowns from O(p2), needed for the full tensor product computation, to View the MathML source, required for the suggested sparse technique, preserving the same optimal convergence rate in terms of p. We apply this result to an elliptic differential equation and an elliptic integral equation with random loading and compute the covariances of the solutions with View the MathML source unknowns. Several numerical examples support the theoretical estimates.

Using synoptic type analysis to understand New Zealand climate during the Mid-Holocene

Diagnosing the climate of New Zealand from low-resolution General Circulation Models (GCMs) is notoriously difficult due to the interaction of the complex topography and the Southern Hemisphere (SH) mid-latitude westerly winds. Therefore, methods of downscaling synoptic scale model data for New Zealand are useful to help understand past climate. New Zealand also has a wealth of palaeoclimate-proxy data to which the downscaled model output can be compared, and to provide a qualitative method of assessing the capability of GCMs to represent, in this case, the climate 6000 yr ago in the Mid-Holocene. In this paper, a synoptic weather and climate regime classification system using Empirical Orthogonal Function (EOF) analysis of GCM and reanalysis data was used. The climate regimes are associated with surface air temperature and precipitation anomalies over New Zealand. From the analysis in this study, we find at 6000 BP that increased trough activity in summer and autumn led to increased precipitation, with an increased north-south pressure gradient ("zonal events") in winter and spring leading to drier conditions. Opposing effects of increased (decreased) temperature are also seen in spring (autumn) in the South Island, which are associated with the increased zonal (trough) events; however, the circulation induced changes in temperature are likely to have been of secondary importance to the insolation induced changes. Evidence from the palaeoclimate-proxy data suggests that the Mid-Holocene was characterized by increased westerly wind events in New Zealand, which agrees with the preference for trough and zonal regimes in the models.

Mesh adaptation on the sphere using optimal transport and the numerical solution of a Monge-Ampère type equation

An equation of Monge-Ampère type has, for the first time, been solved numerically on the surface of the sphere in order to generate optimally transported (OT) meshes, equidistributed with respect to a monitor function. Optimal transport generates meshes that keep the same connectivity as the original mesh, making them suitable for r-adaptive simulations, in which the equations of motion can be solved in a moving frame of reference in order to avoid mapping the solution between old and new meshes and to avoid load balancing problems on parallel computers. The semi-implicit solution of the Monge-Ampère type equation involves a new linearisation of the Hessian term, and exponential maps are used to map from old to new meshes on the sphere. The determinant of the Hessian is evaluated as the change in volume between old and new mesh cells, rather than using numerical approximations to the gradients. OT meshes are generated to compare with centroidal Voronoi tesselations on the sphere and are found to have advantages and disadvantages; OT equidistribution is more accurate, the number of iterations to convergence is independent of the mesh size, face skewness is reduced and the connectivity does not change. However anisotropy is higher and the OT meshes are non-orthogonal. It is shown that optimal transport on the sphere leads to meshes that do not tangle. However, tangling can be introduced by numerical errors in calculating the gradient of the mesh potential. Methods for alleviating this problem are explored. Finally, OT meshes are generated using observed precipitation as a monitor function, in order to demonstrate the potential power of the technique.

Landau and Kolmogoroff type polynomial inequalities

Let 0polynomials of degree not exceeding n).For the particular case j=1 and m=2, we provide a complete characterisation of the positive constants A and B, for which the corresponding Landau type polynomial inequalities parallel to f'parallel to less than or equal toA parallel to f parallel to + B parallel to f parallel to/ A theta(k) + B mu(k)hold. In each case we determine the corresponding extremal polynomials for which equalities are attained.

Almost strict total positivity and a class of Hurwitz polynomials

We establish sufficient conditions for a matrix to be almost totally positive, thus extending a result of Craven and Csordas who proved that the corresponding conditions guarantee that a matrix is strictly totally positive. Then we apply our main result in order to obtain a new criteria for a real algebraic polynomial to be a Hurwitz one. The properties of the corresponding extremal Hurwitz polynomials are discussed. (C) 2004 Elsevier B.V. All rights reserved.

Characterization of generalized Bessel polynomials in terms of polynomial inequalities

Generalized Bessel polynomials (GBPs) are characterized as the extremal polynomials in certain inequalities in L-2 norm of Markov type. (C) 1998 Academic Press.

INEQUALITIES FOR ZEROS of JACOBI POLYNOMIALS VIA OBRECHKOFF'S THEOREM

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