Electronic Structure Methods for Complex Materials: The Orthogonalized Linear Combination of Atomic Orbitals

Author:

Ching, Wai-Yim Rulis, Paul

Publisher:

Oxford University Press

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.

Extent	328 pages, 180 b/w illustrations	ISBN	9780199575800
Size	N/A	Price	£67.50
Format	N/A	Published	17 May 2012
Availability	In Stock - 3 to 5 days	Delivery	Delivery options and charges