Time-dependent density functional theory applied to clusters and molecules in contact with an environment
We present recent theoretical and methodological explorations on the dynamics of sodium clusters in the framework of Time-Dependent Density Functional Theory (TDDFT), coupled non-adiabatically to Molecular-Dynamics (MD). In particular, a hierarchical approach, in the spirit of Quantum-Mechanical/Mol...
| Main Author: | |
|---|---|
| Language: | English |
| Published: |
Université Paul Sabatier - Toulouse III
2009
|
| Subjects: | |
| Online Access: | http://tel.archives-ouvertes.fr/tel-00981941 http://tel.archives-ouvertes.fr/docs/00/98/19/41/PDF/hdr.pdf |