Application of Reptation Quantum Monte Carlo and Related Methods to LiH

This work investigates mathematical details and computational aspects of Metropolis-Hastings reptation quantum Monte Carlo and its variants, in addition to the Bounce method and its variants. The issues that concern us include the sensitivity of these algorithms' target densities to the position of the trial electron density along the reptile, time-reversal symmetry of the propagators, and the length of the reptile. We calculate the ground-state energy and one-electron properties of LiH at its equilibrium geometry for all these algorithms. The importance sampling is performed with a single-determinant large Slater-type orbitals (STO) basis set. The computer codes were written to exploit the efficiencies engineered into modern, high-performance computing software. Using the Bounce method in the calculation of non-energy-related properties, those represented by operators that do not commute with the Hamiltonian, is a novel work. We found that the unmodified Bounce gives good ground state energy and very good one-electron properties. We attribute this to its favourable time-reversal symmetry in its target density's Green's functions. Breaking this symmetry gives poorer results. Use of a short reptile in the Bounce method does not alter the quality of the results. This suggests that in future applications one can use a shorter reptile to cut down the computational time dramatically.

Undergraduate Students' Experiences of Their Mathematical Identity

This research study explored how undergraduate mathematics students perceive themselves as capable mathematics learners and whether gender differences exist in the undergraduates students' perceptions. The research was framed by three approaches of understanding identity: self-efficacy, environment, and four faces of learner's identity. A mixed methods approach to the study was used where data were collected from interviews and an online questionnaire. Data analysis revealed that undergraduate mathematics students' perceptions of their mathematical identity as capable mathematics learners are influenced by their perceptions of their experiences such as: (a) perceptions of having previous knowledge of the course, (b) being able teach others and others understand it, (c) being recognized by their professors, (d) contributing and fitting in, (e) having opportunities to interact with their peers, and (f) being able to fit in with their image of a capable mathematics learner.

Elementos of geometry and trigonometry : from the works of A.M. Legendre, adapted to the course of mathematical instruction in the United State

UANL

Planification et dimensionnement des réseaux optiques de longues distances

Le projet de recherche porte sur l'étude des problèmes de conception et de planification d'un réseau optique de longue distance, aussi appelé réseau de coeur (OWAN-Optical Wide Area Network en anglais). Il s'agit d'un réseau qui transporte des flots agrégés en mode commutation de circuits. Un réseau OWAN relie différents sites à l'aide de fibres optiques connectées par des commutateurs/routeurs optiques et/ou électriques. Un réseau OWAN est maillé à l'échelle d'un pays ou d’un continent et permet le transit des données à très haut débit. Dans une première partie du projet de thèse, nous nous intéressons au problème de conception de réseaux optiques agiles. Le problème d'agilité est motivé par la croissance de la demande en bande passante et par la nature dynamique du trafic. Les équipements déployés par les opérateurs de réseaux doivent disposer d'outils de configuration plus performants et plus flexibles pour gérer au mieux la complexité des connexions entre les clients et tenir compte de la nature évolutive du trafic. Souvent, le problème de conception d'un réseau consiste à prévoir la bande passante nécessaire pour écouler un trafic donné. Ici, nous cherchons en plus à choisir la meilleure configuration nodale ayant un niveau d'agilité capable de garantir une affectation optimale des ressources du réseau. Nous étudierons également deux autres types de problèmes auxquels un opérateur de réseau est confronté. Le premier problème est l'affectation de ressources du réseau. Une fois que l'architecture du réseau en termes d'équipements est choisie, la question qui reste est de savoir : comment dimensionner et optimiser cette architecture pour qu'elle rencontre le meilleur niveau possible d'agilité pour satisfaire toute la demande. La définition de la topologie de routage est un problème d'optimisation complexe. Elle consiste à définir un ensemble de chemins optiques logiques, choisir les routes physiques suivies par ces derniers, ainsi que les longueurs d'onde qu'ils utilisent, de manière à optimiser la qualité de la solution obtenue par rapport à un ensemble de métriques pour mesurer la performance du réseau. De plus, nous devons définir la meilleure stratégie de dimensionnement du réseau de façon à ce qu'elle soit adaptée à la nature dynamique du trafic. Le second problème est celui d'optimiser les coûts d'investissement en capital(CAPEX) et d'opération (OPEX) de l'architecture de transport proposée. Dans le cas du type d'architecture de dimensionnement considérée dans cette thèse, le CAPEX inclut les coûts de routage, d'installation et de mise en service de tous les équipements de type réseau installés aux extrémités des connexions et dans les noeuds intermédiaires. Les coûts d'opération OPEX correspondent à tous les frais liés à l'exploitation du réseau de transport. Étant donné la nature symétrique et le nombre exponentiel de variables dans la plupart des formulations mathématiques développées pour ces types de problèmes, nous avons particulièrement exploré des approches de résolution de type génération de colonnes et algorithme glouton qui s'adaptent bien à la résolution des grands problèmes d'optimisation. Une étude comparative de plusieurs stratégies d'allocation de ressources et d'algorithmes de résolution, sur différents jeux de données et de réseaux de transport de type OWAN démontre que le meilleur coût réseau est obtenu dans deux cas : une stratégie de dimensionnement anticipative combinée avec une méthode de résolution de type génération de colonnes dans les cas où nous autorisons/interdisons le dérangement des connexions déjà établies. Aussi, une bonne répartition de l'utilisation des ressources du réseau est observée avec les scénarios utilisant une stratégie de dimensionnement myope combinée à une approche d'allocation de ressources avec une résolution utilisant les techniques de génération de colonnes. Les résultats obtenus à l'issue de ces travaux ont également démontré que des gains considérables sont possibles pour les coûts d'investissement en capital et d'opération. En effet, une répartition intelligente et hétérogène de ressources d’un réseau sur l'ensemble des noeuds permet de réaliser une réduction substantielle des coûts du réseau par rapport à une solution d'allocation de ressources classique qui adopte une architecture homogène utilisant la même configuration nodale dans tous les noeuds. En effet, nous avons démontré qu'il est possible de réduire le nombre de commutateurs photoniques tout en satisfaisant la demande de trafic et en gardant le coût global d'allocation de ressources de réseau inchangé par rapport à l'architecture classique. Cela implique une réduction substantielle des coûts CAPEX et OPEX. Dans nos expériences de calcul, les résultats démontrent que la réduction de coûts peut atteindre jusqu'à 65% dans certaines jeux de données et de réseau.

ON APPROXIMATION METHODS FOR UNBOUNDED OPERATORS

Department of Mathematics, Cochin University of Science and Technology

Mathematical Modelling of the Dynamics of Granular Materials in a Rotating Cylinder

The current study is aimed at the development of a theoretical simulation tool based on Discrete Element Method (DEM) to 'interpret granular dynamics of solid bed in the cross section of the horizontal rotating cylinder at the microscopic level and subsequently apply this model to establish the transition behaviour, mixing and segregation.The simulation of the granular motion developed in this work is based on solving Newton's equation of motion for each particle in the granular bed subjected to the collisional forces, external forces and boundary forces. At every instant of time, the forces are tracked and the positions velocities and accelarations of each partcle is The software code for this simulation is written in VISUAL FORTRAN 90 After checking the validity of the code with special tests, it is used to investigate the transition behaviour of granular solids motion in the cross section of a rotating cylinder for various rotational speeds and fill fraction.This work is hence directed towards a theoretical investigation based on Discrete Element Method (DEM) of the motion of granular solids in the radial direction of the horizontal cylinder to elucidate the relationship between the operating parameters of the rotating cylinder geometry and physical properties ofthe granular solid.The operating parameters of the rotating cylinder include the various rotational velocities of the cylinder and volumetric fill. The physical properties of the granular solids include particle sizes, densities, stiffness coefficients, and coefficient of friction Further the work highlights the fundamental basis for the important phenomena of the system namely; (i) the different modes of solids motion observed in a transverse crosssection of the rotating cylinder for various rotational speeds, (ii) the radial mixing of the granular solid in terms of active layer depth (iii) rate coefficient of mixing as well as the transition behaviour in terms of the bed turnover time and rotational speed and (iv) the segregation mechanisms resulting from differences in the size and density of particles.The transition behaviour involving its six different modes of motion of the granular solid bed is quantified in terms of Froude number and the results obtained are validated with experimental and theoretical results reported in the literature The transition from slumping to rolling mode is quantified using the bed turnover time and a linear relationship is established between the bed turn over time and the inverse of the rotational speed of the cylinder as predicted by Davidson et al. [2000]. The effect of the rotational speed, fill fraction and coefficient of friction on the dynamic angle of repose are presented and discussed. The variation of active layer depth with respect to fill fraction and rotational speed have been investigated. The results obtained through simulation are compared with the experimental results reported by Van Puyvelde et. at. [2000] and Ding et at. [2002].The theoretical model has been further extended, to study the rmxmg and segregation in the transverse direction for different particle sizes and their size ratios. The effect of fill fraction and rotational speed on the transverse mixing behaviour is presented in the form of a mixing index and mixing kinetics curve. The segregation pattern obtained by the simulation of the granular solid bed with respect to the rotational speed of the cylinder is presented both in graphical and numerical forms. The segregation behaviour of the granular solid bed with respect to particle size, density and volume fraction of particle size has been investigated. Several important macro parameters characterising segregation such as mixing index, percolation index and segregation index have been derived from the simulation tool based on first principles developed in this work.

Studies on some graph operators and related topics

Department of Mathematics, Cochin University of Science and Technology

A Study of Elementary Operators

Department of Mathematics, Cochin University of Science and Technology

Spectral Analysis of Bounded Self-adjoint operators - A Linear Algebraic Approach

This thesis Entitled Spectral theory of bounded self-adjoint operators -A linear algebraic approach.The main results of the thesis can be classified as three different approaches to the spectral approximation problems. The truncation method and its perturbed versions are part of the classical linear algebraic approach to the subject. The usage of block Toeplitz-Laurent operators and the matrix valued symbols is considered as a particular example where the linear algebraic techniques are effective in simplifying problems in inverse spectral theory. The abstract approach to the spectral approximation problems via pre-conditioners and Korovkin-type theorems is an attempt to make the computations involved, well conditioned. However, in all these approaches, linear algebra comes as the central object. The objective of this study is to discuss the linear algebraic techniques in the spectral theory of bounded self-adjoint operators on a separable Hilbert space. The usage of truncation method in approximating the bounds of essential spectrum and the discrete spectral values outside these bounds is well known. The spectral gap prediction and related results was proved in the second chapter. The discrete versions of Borg-type theorems, proved in the third chapter, partly overlap with some known results in operator theory. The pure linear algebraic approach is the main novelty of the results proved here.

On infinite graphs and related matrices

This thesis Entitled On Infinite graphs and related matrices.ln the last two decades (iraph theory has captured wide attraction as a Mathematical model for any system involving a binary relation. The theory is intimately related to many other branches of Mathematics including Matrix Theory Group theory. Probability. Topology and Combinatorics . and has applications in many other disciplines..Any sort of study on infinite graphs naturally involves an attempt to extend the well known results on the much familiar finite graphs. A graph is completely determined by either its adjacencies or its incidences. A matrix can convey this information completely. This makes a proper labelling of the vertices. edges and any other elements considered, an inevitable process. Many types of labelling of finite graphs as Cordial labelling, Egyptian labelling, Arithmetic labeling and Magical labelling are available in the literature. The number of matrices associated with a finite graph are too many For a study ofthis type to be exhaustive. A large number of theorems have been established by various authors for finite matrices. The extension of these results to infinite matrices associated with infinite graphs is neither obvious nor always possible due to convergence problems. In this thesis our attempt is to obtain theorems of a similar nature on infinite graphs and infinite matrices. We consider the three most commonly used matrices or operators, namely, the adjacency matrix

Investment analysis of chemical projects and development of standerdised mathematical co-relation for cost estimation of pressure vessels in chemical industry

The present study is intended to provide a new scientific approach to the solution of the worlds cost engineering problems encountered in the chemical industries in our nation. The problem is that of cost estimation of equipments especially of pressure vessels when setting up chemical industries .The present study attempts to develop a model for such cost estimation. This in turn is hoped would go a long way to solve this and related problems in forecasting the cost of setting up chemical plants.

Effectiveness Of Feature Detection Operators On The Performance Of Iris Biometric Recognition System

Iris Recognition is a highly efficient biometric identification system with great possibilities for future in the security systems area.Its robustness and unobtrusiveness, as opposed tomost of the currently deployed systems, make it a good candidate to replace most of thesecurity systems around. By making use of the distinctiveness of iris patterns, iris recognition systems obtain a unique mapping for each person. Identification of this person is possible by applying appropriate matching algorithm.In this paper, Daugman’s Rubber Sheet model is employed for irisnormalization and unwrapping, descriptive statistical analysis of different feature detection operators is performed, features extracted is encoded using Haar wavelets and for classification hammingdistance as a matching algorithm is used. The system was tested on the UBIRIS database. The edge detection algorithm, Canny, is found to be the best one to extract most of the iris texture. The success rate of feature detection using canny is 81%, False Accept Rate is 9% and False Reject Rate is 10%.