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

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Wai-Yim Ching (Department of Physics, University of Missouri, Kansas City) Paul Rulis (Department of Physics, University of Missouri, Kansas City)

Electronic Structure Methods for Complex Materials

The orthogonalized linear combination of atomic orbitals

Wai-Yim Ching (Department of Physics, University of Missouri, Kansas City), Paul Rulis (Department of Physics, University of Missouri, Kansas City)

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English

Oxford University Press
10 May 2012

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.

By: Wai-Yim Ching (Department of Physics University of Missouri Kansas City), Paul Rulis (Department of Physics, University of Missouri, Kansas City)
Imprint: Oxford University Press
Country of Publication: United Kingdom
Dimensions: Height: 248mm, Width: 196mm, Spine: 25mm
Weight: 790g
ISBN: 9780199575800
ISBN 10: 0199575800
Pages: 326
Publication Date: 10 May 2012
Audience: College/higher education , Further / Higher Education
Format: Hardback
Publisher's Status: Active

Preface 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 Appendix A: Database for atomic basis functions Appendix B: Database for initial potential functions Appendix C: Current implementation of the OLCAO suite Appendix D: Examples of computational statistics

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.