| Titre : |
Recent advances in density functional methods. Part I |
| Type de document : |
texte imprimé |
| Auteurs : |
Delano P. Chong, Éditeur scientifique |
| Editeur : |
Singapore : World scientific publishing |
| Année de publication : |
1995 |
| Collection : |
Recent advances in computational chemistry num. 1 |
| Importance : |
XII-413 P. |
| Présentation : |
Relié. Graph. |
| Format : |
23 cm |
| ISBN/ISSN/EAN : |
978-981-02-2442-4 |
| Langues : |
Anglais (eng) |
| Catégories : |
(31.20) Methodes semi-empiriques et ab-initio
|
| Mots-clés : |
correlations electron density calculations density-functional theory self consistent field calculations |
| Index. décimale : |
31.20 |
| Résumé : |
1. exact relations for the electron density and energy functionals 2. correlation in molecules 3. reinterpretation of electron correlations within density functional theory : hartree, local density and gradient expansion approximations via the work formalism of electronic structure 4. beyond the kohn-sham determinant 5. time-dependent density functional response theory of molecules 6. evaluation and application of corrected effective medium metal-monoligand complexes 8. structure, magnetic properties and reactivities of open-shell species from density functional and self-consistent hybrid methods 9. gaussian density functionnal method : an alternative tool for the prediction of physico-chemical properties 10. the electron density as calculated from density functional theory index |
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