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Author: apsi
Last revision:
21. mars 2006

Car-Parrinello dyna-mix & co.

or: April in Paris

Preliminary schedule

The schedule is still open for further contributions!
  • 09:15-09:30: apsi & Rodolphe: Welcome
  • 09:30-10:00: Nicola Marzari
  • 10:00-10:30 Nathalie Capron-Joubert: DFT study of point defects: oxygen vacancies in oxides and oxygen intertitial in metals
  • 10:30-11:00: Break
  • 11:00-11:30 O Anatole von Lilienfeld: Grand-canonical DFT for electron and nuclei
  • 11:30-12:00 I-Chun Lin: Atom Centered Potential for London Dispersion Forces in DFT
  • 12:30-14:00: Lunch
  • 14:00-14:30 François-Xavier Coudert: Femtochimie de l'électron solvaté en milieu confiné / Elemental femtochemistry of a confined hydrated electron
  • 14:30-15:00 Guillaume Ferlat: AIMD simulations of glass forming liquids
  • 15:00-15:30 Riccardo Spezia: Structure and Dynamics of Co-water and Co-Cysteines in solution
  • 15:30-16:00: Break
  • 16:00-16:30 Claudine Gutle, Metadynamics to compute free energy profiles: an application to proton transfer reactions in leaded uracil.
  • 16:30-17:00 Marie-Francoise Politis: Coulomb explosion of biomolecule embedded in water. Applications in radiobiology
  • 17:00-17:30 Enrico Tapavicza: Trajectory surface hopping within LR-TDDFT
  • 17:30-18:00 Rodolphe Vuilleumier, Vibrational spectroscopy of water and solvated molecules
  • 18:00-18:30 apsi: Going for ionic liquids a'la AlCl3
  • Additional topics
    • apsi Short introduction to CP2K (well, SOMEONE has to do it...!)
    • Round table(?): Grid computing (if there is interest on this topic); "free" software vs €€€; ...