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

Electronic Structure Methods for Complex Materials

The orthogonalized linear combination of atomic orbitals

By: Wai-Yim Ching, Paul Rulis

eText | 17 May 2012

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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 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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Non-FictionSciencePhysicsMaterials & States of MatterCondensed Matter Physics including Liquid State & Solid State PhysicsEngineering & TechnologyMechanical Engineering & MaterialsMaterials ScienceChemistryPhysical ChemistrySolid State ChemistryStatistical Physics

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