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OverviewDensity 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. Full Product DetailsAuthor: Wai-Yim Ching (Department of Physics, University of Missouri, Kansas City) , Paul Rulis (Department of Physics, University of Missouri, Kansas City)Publisher: Oxford University Press Imprint: Oxford University Press Dimensions: Width: 19.60cm , Height: 2.50cm , Length: 24.80cm Weight: 0.790kg ISBN: 9780199575800ISBN 10: 0199575800 Pages: 326 Publication Date: 17 May 2012 Audience: College/higher education , Postgraduate, Research & Scholarly Format: Hardback Publisher's Status: Active Availability: To order  Stock availability from the supplier is unknown. We will order it for you and ship this item to you once it is received by us. Table of ContentsPreface 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 statisticsReviewsAuthor InformationWai-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. Tab Content 6Author Website:Countries AvailableAll regions |
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