Electronic Structure Methods for Complex Materials

• Introduction to a robust method for electronic structure calculations
• Large number of examples and results covering different types of materials
• Large number of calculations on complex systems including biomolecular systems
• Appendix serves as users' guide for the OLCAO method

Readership: Graduate students in physics, chemistry, engineering, and computational biology.

Wai-Yim Ching, Department of Physics, University of Missouri, Kansas City, and Paul Rulis, Department of Physics, University of Missouri, Kansas City

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.

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