Tight Binding Approach To Computational Materials Science: Symposium Held December 1 3, 1997, Boston, Massachusetts, U.S.A Patrice E.A. Turchi

ISBN: 9781558993969

Published:

Hardcover

542 pages


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Tight Binding Approach To Computational Materials Science: Symposium Held December 1 3, 1997, Boston, Massachusetts, U.S.A  by  Patrice E.A. Turchi

Tight Binding Approach To Computational Materials Science: Symposium Held December 1 3, 1997, Boston, Massachusetts, U.S.A by Patrice E.A. Turchi
| Hardcover | PDF, EPUB, FB2, DjVu, talking book, mp3, RTF | 542 pages | ISBN: 9781558993969 | 9.53 Mb

The tight-binding model is the simplest scheme within a quantum mechanical framework for describing the energetics of materials which are characterized by fairly localized electrons, such as transition metals and their alloys, or by covalent bonding,MoreThe tight-binding model is the simplest scheme within a quantum mechanical framework for describing the energetics of materials which are characterized by fairly localized electrons, such as transition metals and their alloys, or by covalent bonding, such as semiconductors and insulators. Modern tight-binding theory provides a conceptual framework for a physical understanding of the structure of materials and relates the full-scale microscopic, quantum-mechanical computation of materials properties with intuitive chemical and physical arguments.

This link between ab initio methods and phenomenological concepts allows one to address a wide range of complex materials issues, and at the same time retain the underlying physics responsible for typical materials behavior. This volume brings together researchers working on various aspects of tight-binding theory and on its applications to materials science. More specifically, important inroads are reported in our understanding of first-principles tight-binding methods, the use of tight-binding theory to study the effects of correlations in solids, the development of O(N) methods for electronic structure calculations and molecular dynamics, and parametrization schemes for use with semi-empirical tight-binding methods.



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