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Computational Chemistry: Reviews Of Current Trends, Vol. 5
This volume comprises six chapters which explore the development and applications of the methods of computational chemistry. The first chapter is on new developments in coupled-cluster (CC) theory. The homotopy method is used to obtain complete sets of solutions of nonlinear CC equations. The correspondence between multiple solutions to the CCSD, CCSDT, and full CI equations is established, and the applications of the new approach in modeling molecular systems are discussed. The second chapter reviews the computational theory for the time-dependent calculations of a solution to the Schrödinger equation for two electrons and focuses on the development of propagators to the solution.The next ...
New Methods in Computational Quantum Mechanics
The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make ...
Theory and Applications of Computational Chemistry
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subjec...
Theoretical Femtosecond Physics
This volume offers theoretical investigations of atoms and molecules interacting with pulsed or continuous wave lasers. Theoretical background is included, and the text incorporates several exercises. Additional calculations are performed in the appendices.
Electronic, Atomic and Molecular Calculations
The Generator Coordinate Method (GCM) is a mathematical tool for the understanding of stable atomic nuclei. Electronic, Atomic and Molecular Calculations is designed to assist scientists applying GCM in the analysis of the electronic structure of atoms and molecules. There have been numerous publications covering nuclear physics and electronic structure of atoms and molecules, but this book is unique in the sense that it specifically addresses the application of GCM for such purposes. Using this book, researchers will be able to understand and calculate the electronic structure in a novel manner.* Only book that covers the Generator Coordinate Method and applications for atoms, molecules and nuclei* Clearly describes how the GCM can be used as a powerful tool for design of atomic basis sets* Reviews current literature on GCM in atomic and molecular fields and a large part of the literature of the method in nuclear physics
Theoretical Atomic Physics
This new edition presents the recent developments in atomic physics. Beginning with a review of quantum mechanics, the book covers important areas of theoretical atomic physics, including semiclassical theory, periodic orbit theory, scaling properties for atoms in external fields, threshold behavior of ionization cross sections, and classical quantum dynamics of two-electron atoms.
New Trends in Kramers’ Reaction Rate Theory
The escape from metastable states via noise-assisted hopping and/or tunneling is pivotal to many scientific disciplines. It impacts on such diverse physical, chemical and biological processes as diffusion in solids, chemical reactions, nucleation phenomena and transfer of matter and information in biological systems. This volume surveys recent developments in the rate theory of both equilibrium and nonequilibrium processes. The understanding of the classical and quantum-mechanical concepts of this theory is deepened and extended in order to cope with various problems which, in particular, arise in complex systems. A wide range of applications are discussed such as correlated hops in periodic potentials, fluctuating barriers, transitions to limit cycles, discrete time dynamics, random walks on selfsimilar structures, and nonexponential decay in disordered systems is covered and profoundly discussed. For research workers and graduate students in chemistry, physics and biology with an interest in reaction rate theory.
Nuclear Structure Models - Proceedings Of The International Workshop
This book consists of pedagogical contributions on currently viable theories of nuclear structure and critical evaluative comments on each of these theories.
Computational Chemistry
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.
Computational Science - ICCS 2007
Part of a four-volume set, this book constitutes the refereed proceedings of the 7th International Conference on Computational Science, ICCS 2007, held in Beijing, China in May 2007. The papers cover a large volume of topics in computational science and related areas, from multiscale physics to wireless networks, and from graph theory to tools for program development.
