| Titre : |
Quantum Chemistry of Solids : LCAO Treatment of Crystals and Nanostructures |
| Type de document : |
texte imprimé |
| Auteurs : |
Robert A. Evarestov, Auteur |
| Mention d'édition : |
2nd Ed. |
| Editeur : |
New York : Springer Verlag |
| Année de publication : |
2012 |
| Collection : |
Solid-State Sciences num. 153 |
| Importance : |
XVIII-734 P. |
| Présentation : |
Broche, couv. ill. en coul., fig. |
| Format : |
23 cm |
| ISBN/ISSN/EAN : |
978-3-642-43041-1 |
| Langues : |
Anglais (eng) |
| Catégories : |
(31.20) Methodes semi-empiriques et ab-initio
|
| Mots-clés : |
Solid state chemistry Crystals Coupled cluster theory atomic physics Space groups crystal symmetry Electron correlation calculations |
| Index. décimale : |
31.20 |
| Résumé : |
1 Introduction. - 2 Space Groups and Crystalline Structures. - 3 Symmetry and Localization of Crystalline Orbitals. - 4 Hartree–Fock LCAO Method for Periodic Systems. - 5 Electron Correlations in Molecules and Crystals. - 6 Semiempirical LCAO Methods for Molecules and Periodic Systems. - 7 Kohn–Sham LCAO Method for Periodic Systems. - 8 Basis Sets and Pseudopotentials in Periodic LCAO Calculations. - 9 LCAO Calculations of Perfect-Crystal Properties. - 10 Modeling and LCAO Calculations of Point Defects in Crystals. - 11 Surface Modeling in LCAO Calculations of Metal Oxides. - 12 LCAO Calculations on Uranium Nitrides. - 13 Symmetry and Modeling of BN, TiO2, and SrTiO3 Nanotubes |
