Electronic Structure Methods for Complex Materials : The orthogonalized linear combination of atomic orbitals Hardback
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.
- Format: Hardback
- Pages: 326 pages, 180 b/w illustrations
- Publisher: Oxford University Press
- Publication Date: 10/05/2012
- Category: Condensed matter physics (liquid state & solid state physics)
- ISBN: 9780199575800