Electronic Structure Methods for Complex Materials
Author | : Wai-Yim Ching |
Publisher | : OUP Oxford |
Total Pages | : 328 |
Release | : 2012-05-17 |
ISBN-10 | : 9780191635069 |
ISBN-13 | : 0191635065 |
Rating | : 4/5 (69 Downloads) |
Book excerpt: 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.