Electronic structure methods for complex materials : the orthogonalized linear combination of atomic orbitals /
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 competitiv...
| Main Authors: | , |
|---|---|
| Format: | eBook |
| Language: | English |
| Published: |
Oxford :
Oxford University Press,
2012.
|
| Edition: | 1st ed. |
| Subjects: | |
| Online Access: | Connect to the full text of this electronic book |
| Summary: | 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 fordiscussions 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 spectroscopycalculation. |
|---|---|
| Physical Description: | 1 online resource : illustrations |
| Bibliography: | Includes bibliographical references. |
| ISBN: | 9780191635052 0191635057 1283577321 9781283577328 9780191740992 0191740993 |