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

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.

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.