Mathematical Models And Methods For Ab Initio Quantum Chemistry

Download or read book Mathematical Models and Methods for Ab Initio Quantum Chemistry written by M. Defranceschi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: On the occasion of the fourth International Conference on Industrial and Applied Mathematics!, we decided to organize a sequence of 4 minisymposia devoted to the mathematical aspects and the numerical aspects of Quantum Chemistry. Our goal was to bring together scientists from different communities, namely mathematicians, experts at numerical analysis and computer science, chemists, just to see whether this heterogeneous set of lecturers can produce a rather homogeneous presentation of the domain to an uninitiated audience. To the best of our knowledgde, nothing of this kind had never been tempted so far. It seemed to us that it was the good time for doing it, both . because the interest of applied mathematicians into the world of computational chemistry has exponentially increased in the past few years, and because the community of chemists feels more and more concerned with the numerical issues. Indeed, in the early years of Quantum Chemistry, the pioneers (Coulson, Mac Weeny, just to quote two of them) used to solve fundamental equations modelling toy systems which could be simply numerically handled in view of their very limited size. The true difficulty arose with the need to model larger systems while possibly taking into account their interaction with their environment. Hand calculations were no longer possible, and computing science came into the picture.

Download or read book An Introduction to Mathematical Modeling written by J. Tinsley Oden and published by John Wiley & Sons. This book was released on 2012-02-23 with total page 348 pages. Available in PDF, EPUB and Kindle. Book excerpt: A modern approach to mathematical modeling, featuring unique applications from the field of mechanics An Introduction to Mathematical Modeling: A Course in Mechanics is designed to survey the mathematical models that form the foundations of modern science and incorporates examples that illustrate how the most successful models arise from basic principles in modern and classical mathematical physics. Written by a world authority on mathematical theory and computational mechanics, the book presents an account of continuum mechanics, electromagnetic field theory, quantum mechanics, and statistical mechanics for readers with varied backgrounds in engineering, computer science, mathematics, and physics. The author streamlines a comprehensive understanding of the topic in three clearly organized sections: Nonlinear Continuum Mechanics introduces kinematics as well as force and stress in deformable bodies; mass and momentum; balance of linear and angular momentum; conservation of energy; and constitutive equations Electromagnetic Field Theory and Quantum Mechanics contains a brief account of electromagnetic wave theory and Maxwell's equations as well as an introductory account of quantum mechanics with related topics including ab initio methods and Spin and Pauli's principles Statistical Mechanics presents an introduction to statistical mechanics of systems in thermodynamic equilibrium as well as continuum mechanics, quantum mechanics, and molecular dynamics Each part of the book concludes with exercise sets that allow readers to test their understanding of the presented material. Key theorems and fundamental equations are highlighted throughout, and an extensive bibliography outlines resources for further study. Extensively class-tested to ensure an accessible presentation, An Introduction to Mathematical Modeling is an excellent book for courses on introductory mathematical modeling and statistical mechanics at the upper-undergraduate and graduate levels. The book also serves as a valuable reference for professionals working in the areas of modeling and simulation, physics, and computational engineering.

Download or read book Acta Numerica 2005: Volume 14 written by Arieh Iserles and published by Cambridge University Press. This book was released on 2005-06-30 with total page 584 pages. Available in PDF, EPUB and Kindle. Book excerpt: A high-impact factor, prestigious annual publication containing invited surveys by subject leaders: essential reading for all practitioners and researchers.

Download or read book High-Dimensional Partial Differential Equations in Science and Engineering written by André D. Bandrauk and published by American Mathematical Soc.. This book was released on 2007 with total page 210 pages. Available in PDF, EPUB and Kindle. Book excerpt: High-dimensional spatio-temporal partial differential equations are a major challenge to scientific computing of the future. Up to now deemed prohibitive, they have recently become manageable by combining recent developments in numerical techniques, appropriate computer implementations, and the use of computers with parallel and even massively parallel architectures. This opens new perspectives in many fields of applications. Kinetic plasma physics equations, the many body Schrodinger equation, Dirac and Maxwell equations for molecular electronic structures and nuclear dynamic computations, options pricing equations in mathematical finance, as well as Fokker-Planck and fluid dynamics equations for complex fluids, are examples of equations that can now be handled. The objective of this volume is to bring together contributions by experts of international stature in that broad spectrum of areas to confront their approaches and possibly bring out common problem formulations and research directions in the numerical solutions of high-dimensional partial differential equations in various fields of science and engineering with special emphasis on chemistry and physics. Information for our distributors: Titles in this series are co-published with the Centre de Recherches Mathematiques.

Download or read book Quantum Mechanics: Genesis and Achievements written by Alexander Komech and published by Springer Science & Business Media. This book was released on 2012-10-24 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: The focus of the present work is nonrelativistic and relativistic quantum mechanics with standard applications to the hydrogen atom. The author has aimed at presenting quantum mechanics in a comprehensive yet accessible for mathematicians and other non-physicists. The genesis of quantum mechanics, its applications to basic quantum phenomena, and detailed explanations of the corresponding mathematical methods are presented. The exposition is formalized (whenever possible) on the basis of the coupled Schroedinger, Dirac and Maxwell equations. Aimed at upper graduate and graduate students in mathematical and physical science studies.

Download or read book Computational Chemistry written by Philippe G. Ciarlet and published by Gulf Professional Publishing. This book was released on 1990 with total page 928 pages. Available in PDF, EPUB and Kindle. Book excerpt: Aiming to provide the reader with a general overview of the mathematical and numerical techniques used for the simulation of matter at the microscopic scale, this book lays the emphasis on the numerics, but modelling aspects are also addressed. The contributors come from different scientific communities: physics, theoretical chemistry, mathematical analysis, stochastic analysis, numerical analysis, and the text should be suitable for graduate students in mathematics, sciences and engineering and technology.

Download or read book Mathematical Challenges from Theoretical/Computational Chemistry written by National Research Council and published by National Academies Press. This book was released on 1995-03-29 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.