Electronic Structure Methods for Complex Materials

The orthogonalized linear combination of atomic orbitals

Nonfiction, Science & Nature, Science, Physics, Solid State Physics, Technology
Cover of the book Electronic Structure Methods for Complex Materials by Wai-Yim Ching, Paul Rulis, OUP Oxford
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Author: Wai-Yim Ching, Paul Rulis ISBN: 9780191635069
Publisher: OUP Oxford Publication: May 17, 2012
Imprint: OUP Oxford Language: English
Author: Wai-Yim Ching, Paul Rulis
ISBN: 9780191635069
Publisher: OUP Oxford
Publication: May 17, 2012
Imprint: OUP Oxford
Language: English

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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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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