Overview

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.

Full Product Details

Author:   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:  

9780199575800

ISBN 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  
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Table of Contents

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

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Author Information

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.

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