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| Les deux révisions précédentesRévision précédenteProchaine révision | Révision précédente | ||
| animation:seminaires:2010:accueil [2013/01/29 10:26] – [Séminaires 2010] sbarends | animation:seminaires:2010:accueil [2013/02/19 13:56] (Version actuelle) – sbarends | ||
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| - | * [[animation: | + | * [[animation: |
| ====== Séminaires 2010 ====== | ====== Séminaires 2010 ====== | ||
| - | **On the spectroscopy, | + | {{: |
| 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, | 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, | ||
| - | **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 \\ | ||