We present here the transcripts of lectures and talks which were delivered at the NATO ADVANCED STUDY INSTITUTE "Electronic Structure of Complex Systems" held at the State University of Ghent, Belgium during the period July 12-23, 1982. The aim of these lectures was to highlight some of the current progress in our understanding of the electronic structure of com plex systems. A massive leap forward is obtained in bandstructure calculations with the advent of linear methods. The bandtheory also profitted tremendously from the recent developments in the density functional theories for the properties of the interacting electron gas in the presence of an external field of ions. The means of per forming fast bandstructure calculations and the confidence in the underlying potential functions have led in the past five years or so to a wealth of investigations into the electronic properties of elemental solids and compounds. The study of the trends of the electronic structure through families of materials provided invalu able insights for the prediction of new materials. The detailed study of the electronic structure of specific solids was not neglected and our present knowledge of d- and f-metals and metal hydrides was reviewed. For those systems we also investi gated the accuracy of the one electron potentials in fine detail and we complemented this with the study of small clusters of atoms where our calculations are amenable to comparison with the frontiers of quantum chemistry calculations.

A very comprehensive book, enabling the reader to understand the basic formalisms used in electronic structure determination and particularly the "Muffin Tin Orbitals" methods. The latest developments are presented, providing a very detailed description of the "Full Potential" schemes. This book will provide a real state of the art, since almost all of the contributions on formalism have not been, and will not be, published elsewhere. This book will become a standard reference volume. Moreover, applications in very active fields of today's research on magnetism are presented. A wide spectrum of such questions is covered by this book. For instance, the paper on interlayer exchange coupling should become a "classic", since there has been fantastic experimental activity for 10 years and this can be considered to be the "final" theoretical answer to this question. This work has never been presented in such a complete form.

Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and introduction to the elements of the theory set the stage for discussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containing impurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopy calculation.

Recent developments in electronic structure theory have led to a new understanding of magnetic materials at the microscopic level. This enables a truly first-principles approach to investigations of technologically important magnetic materials. Among the advances treated here have been practical schemes for handling non-collinear magnetic systems, including relativity, and an understanding of the origins and role of orbital magnetism within band structure formalisms. This book provides deep theoretical insight into magnetism, mahneatic materials, and magnetic systems. It covers these recent developments with review articles by some of the main originators of these developments.

Developments in the density functional theory and the methods of electronic structure calculations have made it possible to carry out ab-initio studies of a variety of materials efficiently and at a predictable level. This book covers many of those state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces and clusters, etc.

Peter Dea, Thomas Frauenheim, Mark R. Pederson (eds.) Computer Simulation of Materials at Atomic Level Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. A CD-ROM supplies various demo programmes of applications.

This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.

This book is aiming at filling the gap between the different languages of the physics and chemistry communities to understand the electronic structure of solids. How structure and properties of solids are related is illustrated by considering in detail a large number of real examples.

Summary: Radiationless transfer of excitation energy is at the hear of many processes in quantum physics, chemistry and nanotechnology. Currently, the standard picture of an incoherent Förster resonant excitation transfer is being challenged by the experimental findings of a long-lived quantum mechanical coherence in biomolecular light harvesting complexes. The role of this in molecular aggregates is addressed in the first part of this volume. Utilizing some of the underlying principles to optimize nano scale devices, the second part addresses systems of colloid quantum dots and polymer based organic solar cells.

An authoritative text in condensed matter physics, unifying theory and methods to present electronic structure to students and researchers.