ean 9780199575800 temática QUÍMICA FÍSICA año Publicación 2012 idioma INGLÉS editorial OXFORD UNIVERSITY PRESS formato CARTONÉ 78,65 €    PEDIR   NOVEDAD

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química física

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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Preface 1. Electronic structure methods in materials theory 2. Historical account of the LCAO method 3. Basic theory and techniques of the OLCAO method 4. Calculation of physical properties using the OLCAO method 5. Application to semiconductors and insulators 6. Application to crystalline metals and alloys 7. Application to complex crystals 8. Application to non-crystalline solids and liquids 9. Application to impurities, defects, and surfaces 10. Application to biomolecular systems 11. Application to core level spectroscopy 12. Enhancement and extension of the OLCAO method Appendix A: Database for atomic basis functions Appendix B: Database for initial potential functions Appendix C: Current implementation of the OLCAO suite Appendix D: Examples of computational statistics