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Electronic Structure Methods for Complex Materials
Wai-Yim ChingPaul Rulis
其他書名
The orthogonalized linear combination of atomic orbitals
出版OUP Oxford, 2012-05-17
主題Science / Physics / Condensed MatterScience / Chemistry / Physical & TheoreticalScience / Physics / GeneralTechnology & Engineering / Materials Science / General
ISBN01916350659780191635069
URLhttp://books.google.com.hk/books?id=P0aLNbKGRaIC&hl=&source=gbs_api
EBookSAMPLE
註釋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.