Electronic Structure Methods for Complex Materials
The orthogonalized linear combination of atomic orbitals
Nonfiction, Science & Nature, Science, Physics, Solid State Physics, Technology
| 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.
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.
