The Electronic Structure of Complex Systems
The Electronic Structure of Complex Systems

Author: P. Phariseau

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 807

ISBN-13: 146132405X

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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.

Electronic Structure and Magnetism of Complex Materials
Electronic Structure and Magnetism of Complex Materials

Author: David J. Singh

Publisher: Springer Science & Business Media

Published: 2003-03-06

Total Pages: 352

ISBN-13: 9783540433828

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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.

Electronic Structure Methods for Complex Materials
Electronic Structure Methods for Complex Materials

Author: Wai-Yim Ching

Publisher: OUP Oxford

Published: 2012-05-17

Total Pages: 328

ISBN-13: 0191635065

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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.

Electronic Structure of Disordered Alloys, Surfaces and Interfaces
Electronic Structure of Disordered Alloys, Surfaces and Interfaces

Author: Ilja Turek

Publisher: Springer Science & Business Media

Published: 2013-11-27

Total Pages: 327

ISBN-13: 1461562554

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At present, there is an increasing interest in the prediction of properties of classical and new materials such as substitutional alloys, their surfaces, and metallic or semiconductor multilayers. A detailed understanding based on a thus of the utmost importance for fu microscopic, parameter-free approach is ture developments in solid state physics and materials science. The interrela tion between electronic and structural properties at surfaces plays a key role for a microscopic understanding of phenomena as diverse as catalysis, corrosion, chemisorption and crystal growth. Remarkable progress has been made in the past 10-15 years in the understand ing of behavior of ideal crystals and their surfaces by relating their properties to the underlying electronic structure as determined from the first principles. Similar studies of complex systems like imperfect surfaces, interfaces, and mul tilayered structures seem to be accessible by now. Conventional band-structure methods, however, are of limited use because they require an excessive number of atoms per elementary cell, and are not able to account fully for e.g. substitu tional disorder and the true semiinfinite geometry of surfaces. Such problems can be solved more appropriately by Green function techniques and multiple scattering formalism.

Computational Methods for Large Systems
Computational Methods for Large Systems

Author: Jeffrey R. Reimers

Publisher: John Wiley & Sons

Published: 2011-08-24

Total Pages: 568

ISBN-13: 0470934727

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While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems.

Quantum Efficiency in Complex Systems, Part II: From Molecular Aggregates to Organic Solar Cells
Quantum Efficiency in Complex Systems, Part II: From Molecular Aggregates to Organic Solar Cells

Author:

Publisher: Academic Press

Published: 2011-11-23

Total Pages: 377

ISBN-13: 0123910641

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Since its inception in 1966, the series of numbered volumes known as Semiconductors and Semimetals has distinguished itself through the careful selection of well-known authors, editors, and contributors. The "Willardson and Beer" Series, as it is widely known, has succeeded in publishing numerous landmark volumes and chapters. Not only did many of these volumes make an impact at the time of their publication, but they continue to be well-cited years after their original release. Recently, Professor Eicke R. Weber of the University of California at Berkeley joined as a co-editor of the series. Professor Weber, a well-known expert in the field of semiconductor materials, will further contribute to continuing the series' tradition of publishing timely, highly relevant, and long-impacting volumes. Some of the recent volumes, such as Hydrogen in Semiconductors, Imperfections in III/V Materials, Epitaxial Microstructures, High-Speed Heterostructure Devices, Oxygen in Silicon, and others promise that this tradition will be maintained and even expanded. Reflecting the truly interdisciplinary nature of the field that the series covers, the volumes in Semiconductors and Semimetals have been and will continue to be of great interest to physicists, chemists, materials scientists, and device engineers in modern industry. Written and edited by internationally renowned experts Relevant to a wide readership: physicists, chemists, materials scientists, and device engineers in academia, scientific laboratories and modern industry