Electronic Structure Methods for Complex Materials

The orthogonalized linear combination of atomic orbitals

By: Wai-Yim Ching, Paul Rulis

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Hardcover | 17 May 2012

At a Glance

Hardcover
360 Pages

Dimensions(cm)
25.4 x 20.32 x 1.91

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$470.75

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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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