Electronic Structure Methods for Complex Materials: The orthogonalized linear combination of atomic orbitals

Wai-Yim Ching, Paul Rulis

Anno: 2012
Rilegatura: Hardback
Pagine: 326 p.
Testo in English
Dimensioni: 248 x 196 mm
Peso: 790 gr.
  • EAN: 9780199575800
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Descrizione
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.