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

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.