Optical absorption spectra calculated using linear-scaling density-functional theory
The development of linear-scaling density functional theory (LS-DFT) has made ab initio calculations on systems containing thousands of atoms possible. These systems range from nanostructures to biomolecules. These methods rely on the use of localized basis sets, which are optimised for the represen...
Gardado en:
| Autor Principal: | |
|---|---|
| Formato: | Livre numérique |
| Idioma: | Anglais |
| Publicado: |
Heidelberg :
Springer International Publishing
2013.
Cham : Springer Nature |
| Series: | Springer Theses, Recognizing Outstanding Ph.D. Research
|
| Acceso en liña: | Accès sur la plateforme de l'éditeur Accès sur la plateforme Istex Accès Université d'Orléans Accès INSA CVL |
| Nota: |
Archives Springer e-books (Licence nationale) Archives Springer e-books (Licence nationale) |
| Autres localisations: | Voir dans le Sudoc |
| Edition sous un autre format: | • Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory, Texte imprimé, 9783319003382 |
Table des matières:
- Density Functional Theory Linear-Scaling Methods Theoretical Spectroscopy Basis Sets and Band Structures Conduction States: Methods and Applications Results and Discussion