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

Electronic Structure Methods for Complex Materials: The orthogonalized linear combination of atomic orbitals by Wai-Yim Ching

By: Wai-Yim Ching

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ISBN
9780191635069
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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 setthe 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 levelspectroscopy calculation.
ISBN:
9780191635069
Publication Date:
17 / 05 / 2012

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