Title Electronic structure methods for complex materials : the orthogonalized linear combination of atomic orbitals / Wai-Yim Ching, Paul Rulis

Edition 1st ed Published Oxford : Oxford University Press, 2012

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Description 1 online resource : illustrations Contents 1. Electronic structure methods in materials theory -- 2. Historical account of the LCAO method -- 3. Basic theory and techniques of the OLCAO method -- 4. Calculation of physical properties using the OLCAO method -- 5. Application to semiconductors and insulators -- 6. Application to crystalline metals and alloys -- 7. Application to complex crystals -- 8. Application to non-crystalline solids and liquids -- 9. Application to impurities, defects, and surfaces -- 10. Application to biomolecular systems -- 11. Application to core level spectroscopy -- 12. Enhancement and extension of the OLCAO method -- Appendices Summary 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 fordiscussions 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 spectroscopycalculation Bibliography Includes bibliographical references Subject Materials -- Electric properties. Materials -- Testing. Electronic structure. Density functionals. electrical properties. SCIENCE -- Nanoscience. Density functionals Electronic structure Materials -- Electric properties Materials -- Testing Genre/Form Electronic books Form Electronic book Author Rulis, Paul Michael, 1976- author. ISBN 9780191635052 0191635057 1283577321 9781283577328 9780191740992 0191740993

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