Mathematical Models and Methods for Ab Initio Quantum Chemistry PDF Download
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Author: M. Defranceschi
Publisher: Springer Science & Business Media
ISBN: 3642572375
Category : Science
Languages : en
Pages : 247
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Book Description
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.
Author: M. Defranceschi
Publisher: Springer Science & Business Media
ISBN: 3642572375
Category : Science
Languages : en
Pages : 247
Get Book Here
Book Description
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.
Author: Brian L Hammond
Publisher: World Scientific
ISBN: 9814506753
Category : Science
Languages : en
Pages : 320
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Book Description
This book presents the basic theory and application of the Monte Carlo method to the electronic structure of atoms and molecules. It assumes no previous knowledge of the subject, only a knowledge of molecular quantum mechanics at the first-year graduate level. A working knowledge of traditional ab initio quantum chemistry is helpful, but not essential.Some distinguishing features of this book are:
Author: Arieh Iserles
Publisher: Cambridge University Press
ISBN: 9780521858076
Category : Mathematics
Languages : en
Pages : 584
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Book Description
A high-impact factor, prestigious annual publication containing invited surveys by subject leaders: essential reading for all practitioners and researchers.
Author: J. Tinsley Oden
Publisher: John Wiley & Sons
ISBN: 1118105745
Category : Mathematics
Languages : en
Pages : 348
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Book Description
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.
Author: Attila Szabo
Publisher: Courier Corporation
ISBN: 0486134598
Category : Science
Languages : en
Pages : 484
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Book Description
This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Author: National Research Council
Publisher: National Academies Press
ISBN: 030917662X
Category : Mathematics
Languages : en
Pages : 143
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Book Description
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.
Author: André D. Bandrauk
Publisher: American Mathematical Soc.
ISBN: 0821838539
Category : Mathematics
Languages : en
Pages : 210
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Book Description
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.
Author: Alexander Komech
Publisher: World Scientific
ISBN: 9811248915
Category : Science
Languages : en
Pages : 272
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Book Description
This book gives a concise introduction to Quantum Mechanics with a systematic, coherent, and in-depth explanation of related mathematical methods from the scattering theory and the theory of Partial Differential Equations.The book is aimed at graduate and advanced undergraduate students in mathematics, physics, and chemistry, as well as at the readers specializing in quantum mechanics, theoretical physics and quantum chemistry, and applications to solid state physics, optics, superconductivity, and quantum and high-frequency electronic devices.The book utilizes elementary mathematical derivations. The presentation assumes only basic knowledge of the origin of Hamiltonian mechanics, Maxwell equations, calculus, Ordinary Differential Equations and basic PDEs. Key topics include the Schrödinger, Pauli, and Dirac equations, the corresponding conservation laws, spin, the hydrogen spectrum, and the Zeeman effect, scattering of light and particles, photoelectric effect, electron diffraction, and relations of quantum postulates with attractors of nonlinear Hamiltonian PDEs. Featuring problem sets and accompanied by extensive contemporary and historical references, this book could be used for the course on Quantum Mechanics and is also suitable for individual study.
Author: Joseph J W McDouall
Publisher: Royal Society of Chemistry
ISBN: 1782625860
Category : Science
Languages : en
Pages : 252
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Book Description
Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.
Author: Viktor D. Lakhno
Publisher: World Scientific
ISBN: 9789810233075
Category : Science
Languages : en
Pages : 360
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Book Description
The monograph is devoted to the relatively new and fast developing field of cluster physics. It is based on talks given at the Cluster Workshops, which were held in Pushchino in 1995 and 1996. The reports focus not only on the fundamental physical properties of clusters such as their geometric and electronic structure, as well as optical, thermal and magnetic properties, but also on a broad spectrum of their potential applications. These include nucleation and growth of small particles, fabrication of new materials with predefined properties (cluster-assembled and nanostructures). Some aspects of simulations and calculations of small particles and clusters are also discussed.We hope that our monograph will be of interest to a broad range of readers who will be able to sense the excitement of the talks.
