Electronic Structure Methods for Complex Materials

Download or Read eBook Electronic Structure Methods for Complex Materials PDF written by Wai-Yim Ching and published by OUP Oxford. This book was released on 2012-05-17 with total page 328 pages. Available in PDF, EPUB and Kindle.
Electronic Structure Methods for Complex Materials
Author :
Publisher : OUP Oxford
Total Pages : 328
Release :
ISBN-10 : 9780191635069
ISBN-13 : 0191635065
Rating : 4/5 (69 Downloads)

Book Synopsis Electronic Structure Methods for Complex Materials by : Wai-Yim Ching

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.


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