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

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