Différences
Ci-dessous, les différences entre deux révisions de la page.
| Les deux révisions précédentes Révision précédente Prochaine révision | Révision précédente | ||
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animation:seminaires:2010:accueil [2013/01/29 11:26] sbarends [Séminaires 2010] |
animation:seminaires:2010:accueil [2015/01/07 10:04] (Version actuelle) |
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| - | * [[animation:seminaires|Séminaires]] | + | * [[animation:evenements|Évènements scientifiques]] |
| ====== Séminaires 2010 ====== | ====== Séminaires 2010 ====== | ||
| - | **On the spectroscopy, diffusion, and dissociation dynamics of gas-phase molecular systems: is vibrational delocalization really important?** \\ | + | {{:animation:seminaires:2010:gasphase.png?nolink&200 |}}**On the spectroscopy, diffusion, and dissociation dynamics of gas-phase molecular systems: is vibrational delocalization really important?** \\ |
| Séminaire du Centre Blaise Pascal \\ | Séminaire du Centre Blaise Pascal \\ | ||
| Location: Salle de réunion LR6 C 023, Centre Blaise Pascal, ENS-Lyon, France \\ | Location: Salle de réunion LR6 C 023, Centre Blaise Pascal, ENS-Lyon, France \\ | ||
| Ligne 10: | Ligne 10: | ||
| Abstract: Quantum nuclear effects are usually manifested in weakly-bound compounds or at low temperatures. The role of nuclear delocalization has thus been emphasized in situations involving the hydrogen or neon atoms, for which the classical treatment is likely to be approximate. The path integral (PI) approach to quantum statistics at finite temperature offers a convenient theoretical framework to address such effects in molecular dynamics (MD) simulations of complex systems. In this talk, we will review the basics of the PIMD method and its variants, as well as some of its recent improvements. Several applications will be presented and discussed, ranging from the diffusion of hydrogen in palladium nanoparticles, the infrared spectroscopy of polycyclic aromatic hydrocarbons, and the dissociation and isomerization pathways in neon clusters. | Abstract: Quantum nuclear effects are usually manifested in weakly-bound compounds or at low temperatures. The role of nuclear delocalization has thus been emphasized in situations involving the hydrogen or neon atoms, for which the classical treatment is likely to be approximate. The path integral (PI) approach to quantum statistics at finite temperature offers a convenient theoretical framework to address such effects in molecular dynamics (MD) simulations of complex systems. In this talk, we will review the basics of the PIMD method and its variants, as well as some of its recent improvements. Several applications will be presented and discussed, ranging from the diffusion of hydrogen in palladium nanoparticles, the infrared spectroscopy of polycyclic aromatic hydrocarbons, and the dissociation and isomerization pathways in neon clusters. | ||
| - | **A spectral fictitious domain method with internal forcing for solving elliptic PDEs** \\ | + | {{:animation:seminaires:2010:pdes.png?nolink&200 |}}**A spectral fictitious domain method with internal forcing for solving elliptic PDEs** \\ |
| Séminaire du Centre Blaise Pascal \\ | Séminaire du Centre Blaise Pascal \\ | ||
| Location: Salle de réunion LR6 C 023, Centre Blaise Pascal, ENS-Lyon, France \\ | Location: Salle de réunion LR6 C 023, Centre Blaise Pascal, ENS-Lyon, France \\ | ||