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Zusatztext I am very excited by the prospect of this book. It promises to be an important resource for a broad readership. Informationen zum Autor Mike Finnis is a professor in the Department of Pure and Applied Physics at Queen's University Belfast. He is a fellow of the Institute of Physics and a member of the editorial board for Reports on Progress in Physics. Klappentext There is a continuing growth of interest in the computer simulation of materials at the atomic scale, using a variety of academic and commercial computer programs. In all such programs there is some physical model of the inter-atomic forces, which may be based on something as simple as a pairinteraction, such as the Lennard-Jones model, or as complex as a self-consistent, all-electron solution of the quantum mechanical problem. For a student or researcher, the basis of such models is often shrouded in mystery, It is usually unclear how well founded they are, since it is hard to find adiscussion of the physical assumptions that have been made in their construction. The lack of clear understanding of the scope and limitations of a model may lead to its innocent misuse, resulting either in unfair criticism of the model or in dissemination of nonsensical results. In the presentbook, models of the inter-atomic forces are derived from a common physical basis, namely the density functional theory. The interested reader will be able to follow the detailed derivation of pairwise potentials in simple metals, tight-binding models from the simplest to the most sophisticated(self-consistent) kind and various ionic models. The book is self-contained required no more background than provided by an undergraduate quantum mechanics course. It aims to furnish the reader with a critical appreciation of the broad range of models in current use, and to provide the tools forunderstanding other variants that are described in the literature. Some of the material is new, and some pointers are given to possible future avenues of model development. Zusammenfassung There is a continuing growth of interest in the computer simulation of materials at the atomic scale, using a variety of academic and commercial computer programs. Such programs work with very diverse models of the inter-atomic forces. This book explains how such models are constructed, their scientific basis, and the approximations that must be made in deriving them....
