Αρχικά εισάγονται οι ανισότητες Sobolev για τις οποίες ο ρόλος της διάστασης είναι θεμελιώδης και στην συνέχεια δείχνουμε τον τρόπο με τιν οποίο αυτές εξασθενίζουν. Ακόμα θα δούμε πως με τη βοήθεια των ανισοτήτων εντροπίας ενέργειας γίνεται κατανοητός ο απειροδιάστατος χαρακτήρας της λογαριθμικής ανισότητας Sobolev. / Firstly we introduce the Sobolev inequalities that the role of the dimension is vital. Furthermore, we will show the way that they have been weakened. We see also with the help of the inequalities of Entropy-Energy how we can clarify the infinite dimensional character of the logarithmic Sobolev inequalities.

Η παρούσα διατριβή εντάσσεται ερευνητικά στην περιοχή της μη γραμμικής ανάλυσης και ειδικότερα στην εύρεση βέλτιστων σταθερών για ανισότητες Sobolev στο χώρο Rn με ανώτερης τάξης δεκαδικές παραγώγους. Επίσης, δίνονται οι αντίστοιχες βέλτιστες σταθερές αυτών των ανισοτήτων πάνω στη σφαίρα Sn με τη χρησιμοποίηση ως βασικού εργαλείου την στερεογραφική προβολή. Τέλος, σαν μια εφαρμογή των ευρεθέντων ανισοτήτων έχουμε ένα θεώρημα σχετικό με αυτό των Rellich-Kondrashov και το οποίο είναι εξαιρετικής σημασίας, ιδιαίτερα στο λογισμό των μεταβολών.

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Molecular simulation is an essential tool in understanding complex chemical and biochemical processes as real-life experiments prove increasingly costly or infeasible in practice . This thesis is devoted to methodological aspects of molecular simulation, with a particular focus on computing transition paths and their associated free energy profiles. The first part is dedicated to computational methods for reaction path and transition state searches on a potential energy surface. In Chapter 3 we propose an improvement to a widely-used transition state search method, the Activation Relaxation Technique (ART). We also present a local convergence study of a prototypical algorithm. The second part is dedicated to free energy computations. We focus in particular on an adaptive importance sampling technique, the Adaptive Biasing Force (ABF) method. The first contribution to this field, presented in Chapter 5, consists in showing the applicability to a large molecular system of a new parallel implementation, named multiple-walker ABF (MW-ABF). Numerical experiments demonstrated the robustness of MW-ABF against artefacts arising due to poorly chosen or oversimplified reaction coordinates. These numerical findings inspired a new study of the longtime convergence of the ABF method, as presented in Chapter 6. By studying a slightly modified model, we back our numerical results by showing a faster theoretical rate of convergence of ABF than was previously shown

Nous montrons ici, en utilisant les méthodes de l'analyse stochastique, le principe d'invariance pour des diffusion sur $\mathbb{R} ^{d},d\geq 2$, en milieu périodique au delà des hypothèses d'uniforme ellipticité et au delà des hypothèses de régularité sur le potentiel. La théorie du calcul stochastique pour les processus associés aux formes de Dirichlet est largement utilisée pour justifier l'existence du processus de Markov à temps continus, défini pour presque tout point de départ sur $\mathbb{R} ^{d}$. Pour la preuve du principe d'invariance, nous montrons une nouvelle inégalité de type Sobolev avec des poids différents, qui nous permet de déduire l'existence et la bornitude d'une densité de la probabilité de transition associée au processus de Markov. Cette inégalité, est l'outil principal de ce travail. La preuve fera appel à des techniques d'analyse harmonique. Enfin, le chapitre 3 contient le résultat principal du travail de la thèse : le principe d'invariance qui veut dire que la suite de processus $(_{\varepsilon }X_{t\varepsilon ^{-2}})$ converge en loi quand $\varepsilon$ tend vers zéro vers un mouvement Brownien. Notre stratégie suit quelques étapes classiques : nous nous appuyons sur la construction de ce qu'on appelle ici correcteur. Afin de contrôler le correcteur, et aussi pour montrer son existence, nous nous appuyons sur l'inégalité de Sobolev. Le resultat est obenu seulement avec les hypothèses, le potentiel $V$ est périodique et satisfait: $e^{V}+e^{-V}$ locallement dans $L^{1}\left( \mathbb{R} ^{d};dx\right)$ ou $dx$ est la mesure de Lebesgue. / We prove here, using stochastic analysis methods, the invariance principle for a $\mathbb{R} ^{d}$ diffusions $d\geq 2$, in a periodic potential beyond uniform boundedness assumptions of potential. The potential is not assumed to have any regularity. So the stochastic calculus theory for processes associated to Dirichlet forms is used to justify the existence of a continuous Markov process starting from almost all $x\in \mathbb{R} ^{d}$ and denoted by $\left( X_{t},t>0\right)$ (cf chapter 1). In chapter 2, we prove a new Sobolev inequality with different weights by using some materials in harmonic analysis. In chapter 3, we prove the main result (Theorem 1) of this work: the invariance principle. Our strategy for proving Theorem 1 follows some classical steps: we rely on the construction of the so-called corrector. In order to control the corrector, and actually also in order to show its existence, we rely on the Sobolev inequality. All the work is done under the following hypothesis: the potential $V$ is periodic and satisfies $e^{V}+e^{-V}$ are locally in $L^{1}\left( \mathbb{R} ^{d};dx\right)$ where $dx$ is the Lebesgue measure.

La simulation moléculaire est un outil indispensable pour comprendre le comportement de systèmes complexes pour lesquels les expériences s'avèrent coûteuses ou irréalisables à l'heure actuelle. Cette thèse est dédiée aux aspects méthodologiques de la simulation moléculaire et comprend deux volets. Le premier volet porte sur la recherche de chemins de réaction et de points col d'une surface d'énergie potentielle. Nous proposons, dans le chaptire 3, une amélioration d'une des méthodes de cette classe, appelée '"Activation Relaxation Technique"(ART). Nous donnons également une preuve de convergence pour un algorithme prototype. Le deuxieme volet porte sur le calcul d'énergie libre pour les transitions caractérisées par une coordonnée de réaction. Nous nous plaçons dans le cadre d'une méthode d'échantillonnage d'importance adaptative, appelée 'Adaptive Biasing Force' (ABF). Ce volet comprend en soi deux sous-parties. La première partie (chapitre 5) s'attache à montrer l'applicabilité à un système biomoléculaire, d'une nouvelle mise en oeuvre parallèle d'ABF, nommée 'multiple-walker ABF' (MW-ABF), consistant à utiliser plusieurs répliques. Cette mise en oeuvre s'est avérée utile pour surmonter des problèmes liés à un mauvais choix de coordonnée de réaction. Nous confirmons ensuite ces résultats numériques en étudiant la convergence théorique d'un algorithme d'ABF adapté. Le chapitre 6 comprend une étude de convergence en temps long utilisant les méthodes d'entropie relative et les inégalités de Sobolev logarithmiques / Molecular simulation is an essential tool in understanding complex chemical and biochemical processes as real-life experiments prove increasingly costly or infeasible in practice . This thesis is devoted to methodological aspects of molecular simulation, with a particular focus on computing transition paths and their associated free energy profiles. The first part is dedicated to computational methods for reaction path and transition state searches on a potential energy surface. In Chapter 3 we propose an improvement to a widely-used transition state search method, the Activation Relaxation Technique (ART). We also present a local convergence study of a prototypical algorithm. The second part is dedicated to free energy computations. We focus in particular on an adaptive importance sampling technique, the Adaptive Biasing Force (ABF) method. The first contribution to this field, presented in Chapter 5, consists in showing the applicability to a large molecular system of a new parallel implementation, named multiple-walker ABF (MW-ABF). Numerical experiments demonstrated the robustness of MW-ABF against artefacts arising due to poorly chosen or oversimplified reaction coordinates. These numerical findings inspired a new study of the longtime convergence of the ABF method, as presented in Chapter 6. By studying a slightly modified model, we back our numerical results by showing a faster theoretical rate of convergence of ABF than was previously shown

The work presented in this thesis revolves around spectral inequalities and their applications in quantum mechanics. In Paper A, the ground state energy of an atom confined to two dimensions is analyzed in the limit when the charge of the nucleus Z becomes very large. The main result is a two-term asymptotic expansion of the ground state energy in terms of Z. Paper B deals with Hardy inequalities for the kinetic energy of a particle in the presence of an external magnetic field. If the magnetic field has a non-trivial radial component, we show that Hardy’s classical lower bound can be improved by an extra term depending on the magnetic field. In Paper C we study interacting Bose gases and prove Lieb-Thirring type estimates for several types of interaction potentials, such as the hard-sphere interaction in three dimensions, the hard-disk interaction in two dimensions as well as homogeneous potentials. / <p>QC 20140520</p>

The first part of the thesis is devoted to the analysis on a capacity space, with capacities as substitutes of measures in the study of function spaces. The goal is to extend to the associated function lattices some aspects of the theory of Banach function spaces, to show how the general theory can be applied to classical function spaces such as Lorentz spaces, and to complete the real interpolation theory for these spaces included in [CeClM] and [Ce]. In the second part of the thesis, we present an integral inequality connecting a function space norm of the gradient of a function to an integral of the corresponding capacity of the conductor between two level surfaces of the function, which extends the estimates obtained by V. Maz’ya and S. Costea, and sharp capacitary inequalities due to V. Maz’ya in the case of the Sobolev norm. The inequality, obtained under appropriate convexity conditions on the function space, gives a characterization of Sobolev type inequalities involving two measures, necessary and sufficient conditions for Sobolev isocapacitary type inequalities, and self-improvements for integrability of Lipschitz functions. / La primera part està dedicada a l’anàlisi d’un espai de capacitat, amb capacitats com a substituts de les mesures en l’estudi d’espais de funcions. L’objectiu és estendre als recicles de funcions associats alguns aspectes de la la teoria d’espais de funcions de Banach, mostrar com la teoria general pot ser aplicada a espais funcionals clàssics com els espais de Lorentz, i completar la teoria d’interpolació real d’aquests espais inclosos en [CeClM] i [Ce]. A la segona part de la tesi es presenta una desigualtat integral que connecta la norma del gradient d’una funció en un espai de funcions amb la integral de la corresponent capacitat del conductor entre dues superfícies de nivell de la funció, que estén les estimacions obtingudes per V. Maz’ya i S. Costea, i desigualtats capacitàries fortes de V. Maz’ya en el cas de la norma de Sobolev. La desigualtat, obtinguda sota condicions de convexitat pel espai funcional, permet una caracterització de les desigualtats de tipus Sobolev per dues mesures, condicions necessàries i suficients per desigualtats isocapacitàries de tipus Sobolev, i la millora de l’autointegrabilitat de les funcions de Lipschitz.

The dissertation consists of two parts. The first part (Chapter 1 to 4) is on some contributions to the development of a non-linear analysis on the quintessential fractal set Sierpinski gasket and its probabilistic interpretation. The second part (Chapter 5) is on the asymptotic tail decays for suprema of stochastic processes satisfying certain conditional increment controls. Chapters 1, 2 and 3 are devoted to the establishment of a theory of backward problems for non-linear stochastic differential equations on the gasket, and to derive a probabilistic representation to some parabolic type partial differential equations on the gasket. In Chapter 2, using the theory of Markov processes, we derive the existence and uniqueness of solutions to backward stochastic differential equations driven by Brownian motion on the Sierpinski gasket, for which the major technical difficulty is the exponential integrability of quadratic processes of martingale additive functionals. A Feynman-Kac type representation is obtained as an application. In Chapter 3, we study the stochastic optimal control problems for which the system uncertainties come from Brownian motion on the gasket, and derive a stochastic maximum principle. It turns out that the necessary condition for optimal control problems on the gasket consists of two equations, in contrast to the classical result on &Ropf;^d, where the necessary condition is given by a single equation. The materials in Chapter 2 are based on a joint work with Zhongmin Qian (referenced in Chapter 2). Chapter 4 is devoted to the analytic study of some parabolic PDEs on the gasket. Using a new type of Sobolev inequality which involves singular measures developed in Section 4.2, we establish the existence and uniqueness of solutions to these PDEs, and derive the space-time regularity for solutions. As an interesting application of the results in Chapter 4 and the probabilistic representation developed in Chapter 2, we further study Burgers equations on the gasket, to which the space-time regularity for solutions is deduced. The materials in Chapter 4 are based on a joint work with Zhongmin Qian (referenced in Chapter 4). In Chapter 5, we consider a class of continuous stochastic processes which satisfy the conditional increment control condition. Typical examples include continuous martingales, fractional Brownian motions, and diffusions governed by SDEs. For such processes, we establish a Doob type maximal inequality. Under additional assumptions on the tail decays of their marginal distributions, we derive an estimate for the tail decay of the suprema (Theorem 5.3.2), which states that the suprema decays in a manner similar to the margins of the processes. In Section 5.4, as an application of Theorem 5.3.2, we derive the existence of strong solutions to a class of SDEs. The materials in this chapter is based on the work [44] by the author (Section 5.2 and Section 5.3) and an ongoing joint project with Guangyu Xi (Section 5.4).

In this thesis, new methods for proving concentration inequalities for Poisson functionals are developed. The focus is on techniques that are based on logarithmic Sobolev inequalities, but also results that are based on the convex distance for Poisson processes are presented. The general methods are applied to a variety of functionals associated with random geometric graphs. In particular, concentration inequalities for subgraph and component counts are proved. Finally, the established concentration results are used to derive strong laws of large numbers for subgraph and component counts associated with random geometric graphs.