Linear-Scaling Techniques in Computational Chemistry and Physics : Methods and Applications
Computational chemistry methods have become increasingly important in recent years, as manifested by their rapidly extending applications in a large number of diverse fields. The ever-increasing size of the systems one wants to study leads to the development and application of methods, which provide...
Enregistré dans:
| Autres auteurs: | , , , |
|---|---|
| Format: | Livre numérique |
| Langue: | Anglais |
| Publié: |
Dordrecht :
Springer Netherlands
[20..].
Cham : Springer Nature |
| Édition: | 1st ed. 2011. |
| Collection: | Challenges and Advances in Computational Chemistry and Physics
13 |
| Accès en ligne: | Accès sur la plateforme de l'éditeur Accès sur la plateforme Istex Accès Université d'Orléans Accès INSA CVL |
| Note: |
Archives Springer e-books (Licence nationale) Archives Springer e-books (Licence nationale) |
| Autres localisations: | Voir dans le Sudoc |
| Edition sous un autre format: | • Linear-Scaling Techniques in Computational Chemistry and Physics, Texte imprimé, 9789048128525 |
Table des matières:
- Including chapters on: Linear scaling second order Møller Plesset perturbation theory Divide-and-conquer approaches to quantum chemistry: Theory and implementation Mathematical formulation of the fragment molecular orbital method Linear scaling for metallic systems by the Korringa-Kohn-Rostoker multiple-scattering method Density matrix methods in linear scaling electronic structure theory Methods for Hartree-Fock and density functional theory electronic structure calculations with linearly scaling processor time and memory usage Some thoughts on the scope of the linear scaling self-consistent field electrnic structure methods The linear scaling semiempirical localSCF method and the finite LMO approximation Molecular Tailoring: an Art of the Possible for Ab Initio Treatment of Large Molecules and Molecular Clusters Local approximations for an efficient treatment of electron correlation and electron excitations in molecules