The Feynman path integral formulation of quantum mechanics is a path integral representation for a propagator or probability amplitude in going between two points in space-time. The wave function is expressed in terms of an integral equation from which the Schrodinger equation can be derived. On taking the limit h — 0, the method of stationary phase can be applied and Newton's second law of motion is obtained. Also, the condition the phase vanishes leads to the Hamilton - Jacobi equation. The secondary objective of this paper is to study ways of relating quantum mechanics and classical mechanics. The Ehrenfest theorem is applied to a particle in an electromagnetic field. Expressions are found which are the hermitian Lorentz force operator, the hermitian torque operator, and the hermitian power operator.

Since the advent of Quantum Field Theory (QFT) in the late 1940's, perturbation theory has become one of the most successful means of extracting phenomenologically useful information from QFT. In the ever-increasing enthusiasm for new phenomenological predictions, the mechanics of perturbation theory itself have taken a back seat. It is in this light that this thesis aims to investigate some of the more fundamental properties of perturbation theory. In the first part of this thesis, we develop the idea, suggested by C.J.Maxwell, that at any given order of Feynman diagram calculation for a QCD observable all renormalization group (RG)-predictable terms should be resummed to all-orders. This "complete" RG-improvement (CORGI) serves to separate the perturbation series into infinite subsets of terms which when summed are renormalization scheme (RS)-invariant. Crucially all ultraviolet logarithms involving the dimensionful parameter, Q, on which the observable depends are resummed, thereby building the correct Q-dependence. We extend this idea, and show for moments of leptoproduction structure functions that all dependence on the renormahzation and factorization scales disappears provided that all the ultraviolet logarithms involving the physical energy scale Q are completely resummed. The approach is closely related to Grunberg's method of Effective Charges. In the second part, we perform an all-orders resummation of the QCD Adler D-function for the vector correlator, in which the portion of perturbative coefficients containing the leading power of b, the first beta-function coefficient, is resummed to all-orders. To avoid a renormalization scale dependence when we match the resummation to the exactly known next-to-leading order (NLO), and next-NLO (NNLO) results, we employ the Complete Renormalization Group Improvement (CORGI) approach , removing all dependence on the renormalization scale. We can also obtain fixed-order CORGI results. Including suitable weight-functions we can numerically integrate these results for the D-function in the complex energy plane to obtain so-called "contour-improved" results for the ratio R and its tau decay analogue Rr. We use the difference between the all-orders and fixed-order (NNLO) results to estimate the uncertainty in αs(M2/z) extracted from Rr measurements, and find αs(M2/z) = 0.120±0.002. We also estimate the corresponding uncertainty in a{Ml) arising from hadronic corrections by considering the uncertainty in R(s), in the low-energy region, and compare with other estimates. Analogous resummations are also given for the scalar correlator. As an adjunct to these studies we show how fixed-order contour-improved results can be obtained analytically in closed form at the two-loop level in terms of the Lambert W-function and hypergeometric functions.

We introduce renormalized integrals which generalize conventional measure theoretic integrals. One approximates the integration domain by measure spaces and defines the integral as the limit of integrals over the approximating spaces. This concept is implicitly present in many mathematical contexts such as Cauchy's principal value, the determinant of operators on a Hilbert space and the Fourier transform of an L^p function. We use renormalized integrals to define a path integral on manifolds by approximation via geodesic polygons. The main part of the paper is dedicated to the proof of a path integral formula for the heat kernel of any self-adjoint generalized Laplace operator acting on sections of a vector bundle over a compact Riemannian manifold.

Dans une première partie théorique, nous nous penchons sur une analyse rigoureuse des performances de l'algorithme Sequential Monte Carlo (SMC) conduisant à des résultats de type bornes L^p et inégalités de concentration. Nous abordons notamment le cas particulier des SMC associés à des schémas de température, et analysons sur ce sujet un processus à schéma adaptatif.Dans une seconde partie appliquée, nous illustrons son utilisation par la résolution de problèmes inverses concrets en électromagnétisme. Le plus important d'entre eux consiste à estimer les propriétés radioélectriques de matériaux recouvrant un objet de géométrie connue, et cela à partir de mesures de champs rétrodiffusés. Nous montrons comment l'algorithme SMC, couplé à des calculs analytiques, permet une inversion bayésienne, et fournit des estimées robustes enrichies d'estimations des incertitudes.

The quantum simulation of large molecular systems is a formidable task. We explore the use of effective potentials based on the Feynman path centroid variable in order to simulate large quantum clusters at a reduced computational cost. This centroid can be viewed as the “most” classical variable of a quantum system. Earlier work has shown that one can use a pairwise centroid pseudo-potential to simulate the quantum dynamics of hydrogen in the bulk phase at 25 K and 14 K [Chem. Phys. Lett. 249, 231, (1996)]. Bulk hydrogen, however, freezes below 14 K, so we focus on hydrogen clusters and nanodroplets in the very low temperature regime in order to study their structural behaviours. The calculation of the effective centroid potential is addressed along with its use in the context of molecular dynamics simulations. The effective pseudo-potential of a cluster is temperature dependent and shares similar behaviour as that in the bulk phase. Centroid structural properties in three dimensional space are presented and compared to the results of reference path-integral Monte Carlo simulations. The centroid pseudo-potential approach yields a great reduction in computation cost. With large cluster sizes, the approximate pseudo-potential results are in agreement with the exact reference calculations. An approach to deconvolute centroid structural properties in order to obtain real space results for hydrogen clusters of a wide range of sizes is also presented. The extension of the approach to the treatment of confined hydrogen is discussed, and concluding remarks are presented.

Les modèles de chaînes de Markov cachées ou plus généralement ceux de Feynman-Kac sont aujourd'hui très largement utilisés. Ils permettent de modéliser une grande diversité de séries temporelles (en finance, biologie, traitement du signal, ...) La complexité croissante de ces modèles a conduit au développement d'approximations via différentes méthodes de Monte-Carlo, dont le Markov Chain Monte-Carlo (MCMC) et le Sequential Monte-Carlo (SMC). Les méthodes de SMC appliquées au filtrage et au lissage particulaires font l'objet de cette thèse. Elles consistent à approcher la loi d'intérêt à l'aide d'une population de particules définies séquentiellement. Différents algorithmes ont déjà été développés et étudiés dans la littérature. Nous raffinons certains de ces résultats dans le cas du Forward Filtering Backward Smoothing et du Forward Filtering Backward Simulation grâce à des inégalités de déviation exponentielle et à des contrôles non asymptotiques de l'erreur moyenne. Nous proposons également un nouvel algorithme de lissage consistant à améliorer une population de particules par des itérations MCMC, et permettant d'estimer la variance de l'estimateur sans aucune autre simulation. Une partie du travail présenté dans cette thèse concerne également les possibilités de mise en parallèle du calcul des estimateurs particulaires. Nous proposons ainsi différentes interactions entre plusieurs populations de particules. Enfin nous illustrons l'utilisation des chaînes de Markov cachées dans la modélisation de données financières en développant un algorithme utilisant l'Expectation-Maximization pour calibrer les paramètres du modèle exponentiel d'Ornstein-Uhlenbeck multi-échelles

The quantum simulation of large molecular systems is a formidable task. We explore the use of effective potentials based on the Feynman path centroid variable in order to simulate large quantum clusters at a reduced computational cost. This centroid can be viewed as the “most” classical variable of a quantum system. Earlier work has shown that one can use a pairwise centroid pseudo-potential to simulate the quantum dynamics of hydrogen in the bulk phase at 25 K and 14 K [Chem. Phys. Lett. 249, 231, (1996)]. Bulk hydrogen, however, freezes below 14 K, so we focus on hydrogen clusters and nanodroplets in the very low temperature regime in order to study their structural behaviours. The calculation of the effective centroid potential is addressed along with its use in the context of molecular dynamics simulations. The effective pseudo-potential of a cluster is temperature dependent and shares similar behaviour as that in the bulk phase. Centroid structural properties in three dimensional space are presented and compared to the results of reference path-integral Monte Carlo simulations. The centroid pseudo-potential approach yields a great reduction in computation cost. With large cluster sizes, the approximate pseudo-potential results are in agreement with the exact reference calculations. An approach to deconvolute centroid structural properties in order to obtain real space results for hydrogen clusters of a wide range of sizes is also presented. The extension of the approach to the treatment of confined hydrogen is discussed, and concluding remarks are presented.

Diss. Stockholm : Handelshögskolan, 2003.

Techn. University, Diss., 2002--Darmstadt.

Techn. University, Diss., 2003--Darmstadt.