Contractions in the 2-wasserstein lenght space and thermalization of granular media

An algebraic decay rate is derived which bounds the time required for velocities to equilibrate in a spatially homogeneous flow-through model representing the continuum limit of a gas of particles interacting through slightly inelastic collisions. This rate is obtained by reformulating the dynamical problem as the gradient flow of a convex energy on an infinite-dimensional manifold. An abstract theory is developed for gradient flows in length spaces, which shows how degenerate convexity (or even non-convexity) | if uniformly controlled | will quantify contractivity (limit expansivity) of the flow.

Semidiscretization and long-time asymptotics of nonlinear diffusion equations

We review several results concerning the long time asymptotics of nonlinear diffusion models based on entropy and mass transport methods. Semidiscretization of these nonlinear diffusion models are proposed and their numerical properties analysed. We demonstrate the long time asymptotic results by numerical simulation and we discuss several open problems based on these numerical results. We show that for general nonlinear diffusion equations the long-time asymptotics can be characterized in terms of fixed points of certain maps which are contractions for the euclidean Wasserstein distance. In fact, we propose a new scaling for which we can prove that this family of fixed points converges to the Barenblatt solution for perturbations of homogeneous nonlinearities for values close to zero.

Convergence of the mass-transport steepest descent scheme for the sub-critical Patlak-Keller-Segel model

Variational steepest descent approximation schemes for the modified Patlak-Keller-Segel equation with a logarithmic interaction kernel in any dimension are considered. We prove the convergence of the suitably interpolated in time implicit Euler scheme, defined in terms of the Euclidean Wasserstein distance, associated to this equation for sub-critical masses. As a consequence, we recover the recent result about the global in time existence of weak-solutions to the modified Patlak-Keller-Segel equation for the logarithmic interaction kernel in any dimension in the sub-critical case. Moreover, we show how this method performs numerically in one dimension. In this particular case, this numerical scheme corresponds to a standard implicit Euler method for the pseudo-inverse of the cumulative distribution function. We demonstrate its capabilities to reproduce easily without the need of mesh-refinement the blow-up of solutions for super-critical masses.

Refined asymptotics for the subcritical Keller-Segel system and related functional inequalities

We analyze the rate of convergence towards self-similarity for the subcritical Keller-Segel system in the radially symmetric two-dimensional case and in the corresponding one-dimensional case for logarithmic interaction. We measure convergence in Wasserstein distance. The rate of convergence towards self-similarity does not degenerate as we approach the critical case. As a byproduct, we obtain a proof of the logarithmic Hardy-Littlewood-Sobolev inequality in the one dimensional and radially symmetric two dimensional case based on optimal transport arguments. In addition we prove that the onedimensional equation is a contraction with respect to Fourier distance in the subcritical case.

An algorithm for semi-infinite polynomial optimization

"Vegeu el resum a l'inici del document del fitxer adjunt."

Disseny i implementació d'una base de dades relacional per al manteniment d'aparells d'una empresa

Aquest projecte neix de la necessitat de la nostra empresa client de controlar la gestió del manteniment de tots els equips que té instal·lats en 32 centres i del qual s'encarreguen diverses empreses de serveis especialitzades. Així, per una banda, es tracta de fer l'anàlisi i disseny de la base de dades operacional, els scripts de creació necessaris per a crear la base de dades e implementar els procediments mitjançant els quals es gestionarà i accedirà a la informació de la base de dades. I per una altra banda, es tracta de fer l'anàlisi, disseny e implementació d'un magatzem de dades, per tal de poder explotar la informació per a la presa de decisions.

Equidistribution estimates for Fekete points on complex manifolds

We study the equidistribution of Fekete points in a compact complex manifold. These are extremal point configurations defined through sections of powers of a positive line bundle. Their equidistribution is a known result. The novelty of our approach is that we relate them to the problem of sampling and interpolation on line bundles, which allows us to estimate the equidistribution of the Fekete points quantitatively. In particular we estimate the Kantorovich-Wasserstein distance of the Fekete points to its limiting measure. The sampling and interpolation arrays on line bundles are a subject of independent interest, and we provide necessary density conditions through the classical approach of Landau, that in this context measures the local dimension of the space of sections of the line bundle. We obtain a complete geometric characterization of sampling and interpolation arrays in the case of compact manifolds of dimension one, and we prove that there are no arrays of both sampling and interpolation in the more general setting of semipositive line bundles.

Estudio, diseño e implementación de widgets

Los widgets, aplicaciones de escritorio, se han convertido en objeto de estudio. Se ha obtenido una definición del concepto widget, incluyendo ejemplos prácticos, y una comparativa entre las compañias que los ofrecen, así como de sus diferencias a nivel de estructura e implementación en sus widgets. En el apartado de desarrollo se ha creado un widget para la plataforma Macintosh, se detalla el proceso de creación, desde el prototipado a la implementación, también se aportan pautas útiles en el diseño de widgets.

Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3

A general reduced dimensionality finite field nuclear relaxation method for calculating vibrational nonlinear optical properties of molecules with large contributions due to anharmonic motions is introduced. In an initial application to the umbrella (inversion) motion of NH3 it is found that difficulties associated with a conventional single well treatment are overcome and that the particular definition of the inversion coordinate is not important. Future applications are described

Vibration and two-photon absorption

The rigorous and transparent treatment of the effects of nuclear vibrational motion in two-photon absorption (TPA) was discussed. Perturbation formula for diatomic molecules were developed and applied to the X¹Σ+–A¹Π transition in CO. The analysis showed that the vibrations played an important role in TPA, just as their role in the calculation of conventional nonlinear optical (NLO) hyperpolarizabilities

Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities

Compact expressions, complete through second order in electrical and/or mechanical anharmonicity, are given for the dynamic dipole vibrational polarizability and dynamic first and second vibrational hyperpolarizabilities. Certain contributions not previously formulated are now included

Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

Restricted Hartree-Fock 6-31G calculations of electrical and mechanical anharmonicity contributions to the longitudinal vibrational second hyperpolarizability have been carried out for eight homologous series of conjugated oligomers - polyacetylene, polyyne, polydiacetylene, polybutatriene, polycumulene, polysilane, polymethineimine, and polypyrrole. To draw conclusions about the limiting infinite polymer behavior, chains containing up to 12 heavy atoms along the conjugated backbone were considered. In general, the vibrational hyperpolarizabilities are substantial in comparison with their static electronic counterparts for the dc-Kerr and degenerate four-wave mixing processes (as well as for static fields) but not for electric field-induced second harmonic generation or third harmonic generation. Anharmonicity terms due to nuclear relaxation are important for the dc-Kerr effect (and for the static hyperpolarizability) in the σ-conjugated polymer, polysilane, as well as the nonplanar π systems polymethineimine and polypyrrole. Restricting polypyrrole to be planar, as it is in the crystal phase, causes these anharmonic terms to become negligible. When the same restriction is applied to polymethineimine the effect is reduced but remains quantitatively significant due to the first-order contribution. We conclude that anharmonicity associated with nuclear relaxation can be ignored, for semiquantitative purposes, in planar π-conjugated polymers. The role of zero-point vibrational averaging remains to be evaluated

Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing

A simple extended finite field nuclear relaxation procedure for calculating vibrational contributions to degenerate four-wave mixing (also known as the intensity-dependent refractive index) is presented. As a by-product one also obtains the static vibrationally averaged linear polarizability, as well as the first and second hyperpolarizability. The methodology is validated by illustrative calculations on the water molecule. Further possible extensions are suggested

Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions

In the static field limit, the vibrational hyperpolarizability consists of two contributions due to: (1) the shift in the equilibrium geometry (known as nuclear relaxation), and (2) the change in the shape of the potential energy surface (known as curvature). Simple finite field methods have previously been developed for evaluating these static field contributions and also for determining the effect of nuclear relaxation on dynamic vibrational hyperpolarizabilities in the infinite frequency approximation. In this paper the finite field approach is extended to include, within the infinite frequency approximation, the effect of curvature on the major dynamic nonlinear optical processes

Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: on the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

In the finite field (FF) treatment of vibrational polarizabilities and hyperpolarizabilities, the field-free Eckart conditions must be enforced in order to prevent molecular reorientation during geometry optimization. These conditions are implemented for the first time. Our procedure facilities identification of field-induced internal coordinates that make the major contribution to the vibrational properties. Using only two of these coordinates, quantitative accuracy for nuclear relaxation polarizabilities and hyperpolarizabilities is achieved in π-conjugated systems. From these two coordinates a single most efficient natural conjugation coordinate (NCC) can be extracted. The limitations of this one coordinate approach are discussed. It is shown that the Eckart conditions can lead to an isotope effect that is comparable to the isotope effect on zero-point vibrational averaging, but with a different mass-dependence