Mathematics For Quantum Chemistry

Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.

Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.

Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.

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.

The book gives a streamlined introduction to quantum mechanics while describing the basic mathematical structures underpinning this discipline. Starting with an overview of key physical experiments illustrating the origin of the physical foundations, the book proceeds with a description of the basic notions of quantum mechanics and their mathematical content. It then makes its way to topics of current interest, specifically those in which mathematics plays an important role. The more advanced topics presented include: many-body systems, modern perturbation theory, path integrals, the theory of resonances, adiabatic theory, geometrical phases, Aharonov-Bohm effect, density functional theory, open systems, the theory of radiation (non-relativistic quantum electrodynamics), and the renormalization group. With different selections of chapters, the book can serve as a text for an introductory, intermediate, or advanced course in quantum mechanics. Some of the sections could be used for introductions to geometrical methods in Quantum Mechanics, to quantum information theory and to quantum electrodynamics and quantum field theory.

Although ideas from quantum physics play an important role in many parts of modern mathematics, there are few books about quantum mechanics aimed at mathematicians. This book introduces the main ideas of quantum mechanics in language familiar to mathematicians. Readers with little prior exposure to physics will enjoy the book's conversational tone as they delve into such topics as the Hilbert space approach to quantum theory; the Schrödinger equation in one space dimension; the Spectral Theorem for bounded and unbounded self-adjoint operators; the Stone–von Neumann Theorem; the Wentzel–Kramers–Brillouin approximation; the role of Lie groups and Lie algebras in quantum mechanics; and the path-integral approach to quantum mechanics. The numerous exercises at the end of each chapter make the book suitable for both graduate courses and independent study. Most of the text is accessible to graduate students in mathematics who have had a first course in real analysis, covering the basics of L2 spaces and Hilbert spaces. The final chapters introduce readers who are familiar with the theory of manifolds to more advanced topics, including geometric quantization.

Graduate-level text offers unified treatment of mathematics applicable to many branches of physics. Theory of vector spaces, analytic function theory, theory of integral equations, group theory, and more. Many problems. Bibliography.

Algebraic Methods in Quantum Chemistry and Physics provides straightforward presentations of selected topics in theoretical chemistry and physics, including Lie algebras and their applications, harmonic oscillators, bilinear oscillators, perturbation theory, numerical solutions of the Schrödinger equation, and parameterizations of the time-evolution operator. The mathematical tools described in this book are presented in a manner that clearly illustrates their application to problems arising in theoretical chemistry and physics. The application techniques are carefully explained with step-by-step instructions that are easy to follow, and the results are organized to facilitate both manual and numerical calculations. Algebraic Methods in Quantum Chemistry and Physics demonstrates how to obtain useful analytical results with elementary algebra and calculus and an understanding of basic quantum chemistry and physics.