Electronic Structure Methods for Complex Materials: The orthogonalized linear combination of atomic…

Hardcover | June 15, 2012

byWai-Yim Ching, Paul Rulis

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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 itscompetitiveness 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.

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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 itscompetitiveness for performing ab initio calcula...

Wai-Yim Ching is Curators' Professor of Physics at the University of Missouri, Kansas City. Paul Rulis is an Assistant Professor of Physics at the University of Missouri, Kansas City.
Format:HardcoverDimensions:360 pages, 9.69 × 7.44 × 0.98 inPublished:June 15, 2012Publisher:Oxford University PressLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:0199575800

ISBN - 13:9780199575800

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Table of Contents

Preface1. Electronic structure methods in materials theory2. Historical account of the LCAO method3. Basic theory and techniques of the OLCAO method4. Calculation of physical properties using the OLCAO method5. Application to semiconductors and insulators6. Application to crystalline metals and alloys7. Application to complex crystals8. Application to non-crystalline solids and liquids9. Application to impurities, defects, and surfaces10. Application to biomolecular systems11. Application to core level spectroscopy12. Enhancement and extension of the OLCAO methodAppendix A: Database for atomic basis functionsAppendix B: Database for initial potential functionsAppendix C: Current implementation of the OLCAO suiteAppendix D: Examples of computational statistics