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School on Numerical Methods for Materials Science Related to Renewable Energy Applications | (smr 2376)
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  • Monday, 26 November 2012
    • 08:00 - 10:00 Registration, administrative formalities and official welcome
      Location: Adriatico Guest House - Giambiagi Lecture Hall Area (Lower Level 1)
      • 08:00 Registration, administrative formalities and official welcome 2h0'
    • 10:00 - 12:00 Hands-on: Introduction to QE
      • 10:00 Hands-on: Introduction to QE 2h0'
        Speaker: N.Seriani, R. Gebauer
    • 12:00 - 14:00 Lunch break
      • 12:00 Lunch break 2h0'
    • 14:00 - 15:00 Applications of synchrotron radiation to energy applications
      • 14:00 Applications of synchrotron radiation to energy applications 1h0'
        Speaker: A. Goldoni
        Material: Presentation
    • 15:00 - 15:30 Coffee break
      • 15:00 Coffee break 30'
    • 15:30 - 18:30 Hands-on: Introduction to model potential molecular dynamics (MPMD)
      • 15:30 Hands-on: Introduction to model potential molecular dynamics (MPMD) 3h0'
        Speaker: A. Mattoni, C. Caddeo
        Material: Presentation
  • Tuesday, 27 November 2012
    • 08:30 - 09:30 Modeling electrochemistry I
      • 08:30 Modeling electrochemistry I 1h0'
        Speaker: S. Piccinin
        Material: Presentation
    • 09:30 - 10:00 Coffee break
      • 09:30 Coffee break 30'
    • 10:00 - 12:00 Hands-on: Car-Parrinello MD
      • 10:00 Hands-on: Car-Parrinello MD 2h0'
        Speaker: F. De Angelis, E. Mosconi, S. Scandolo
        Material: Presentation
    • 12:00 - 14:00 Lunch break
      • 12:00 Lunch break 2h0'
    • 14:00 - 15:30 Hands on: MPMD simulations of nanostructured materials for photovoltaics
      • 14:00 Hands on: MPMD simulations of nanostructured materials for photovoltaics 1h30'
        Speaker: A. Mattoni, M. I. Saba
        Material: Presentation
    • 15:30 - 16:00 Coffee break
      • 15:30 Coffee break 30'
    • 16:00 - 18:00 Hands on: MPMD simulations of nanostructured materials for photovoltaics
      • 16:00 Hands on: MPMD simulations of nanostructured materials for photovoltaics 2h0'
        Speaker: A. Mattoni, M. I. Saba
        Material: Presentation
    • 19:30 - 22:30 Reception
      Location: Adriatico Guest House Cafeteria
      • 19:30 Reception 3h0'
  • Wednesday, 28 November 2012
    • 09:00 - 10:00 Simulating dye sensitized solar cells
      • 09:00 Simulating dye sensitized solar cells 1h0'
        Speaker: F. De Angelis
        Material: Presentation
    • 10:00 - 10:30 Coffee break
      • 10:00 Coffee break 30'
    • 10:30 - 11:30 Simulation of Li-Air batteries
      • 10:30 Simulation of Li-Air batteries 1h0'
        Speaker: N. Seriani
        Material: Presentation
    • 11:30 - 12:30 Introduction to the computation of X-ray absorption spectra
      • 11:30 Introduction to the computation of X-ray absorption spectra 1h0'
        Speaker: M. Calandra, O. Bunau
        Material: Presentation
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 15:30 Hands-on: Computing X-ray absorption with XSPECTRA
      • 14:00 Hands-on: Computing X-ray absorption with XSPECTRA 1h30'
        Speaker: M. Calandra, O. Bunau
        Material: Presentation
    • 15:30 - 16:00 Coffee break
      • 15:30 Coffee break 30'
    • 16:00 - 18:00 Hands-on: Computing X-ray absorption with XSPECTRA
      • 16:00 Hands-on: Computing X-ray absorption with XSPECTRA 2h0'
        Speaker: M. Calandra, O. Bunau
  • Thursday, 29 November 2012
    • 08:30 - 10:00 Introduction to TDDFT
      • 08:30 Introduction to TDDFT 1h30'
        Speaker: R. Gebauer
        Material: Presentation
    • 10:00 - 10:30 Coffee break
      • 10:00 Coffee break 30'
    • 10:30 - 12:00 Introduction to GW
      • 10:30 Introduction to GW 1h30'
        Speaker: P. Umari
        Material: Presentation
    • 12:00 - 14:00 Lunch break
      • 12:00 Lunch break 2h0'
    • 14:00 - 15:45 Hands-on: TDDFT
      • 14:00 Hands-on: TDDFT 1h45'
        Speaker: R. Gebauer
    • 15:45 - 16:15 Coffee break
      • 15:45 Coffee break 30'
    • 16:15 - 18:00 Hands-on: GW
      • 16:15 Hands-on: GW 1h45'
        Speaker: P. Umari
        Material: Tutorial
  • Friday, 30 November 2012
    • 09:00 - 10:00 Microscopic insight on chemical state and morphology of key components in operating proton exchange membrane fuel cells (PEPFCs) and solid oxide fuel cells (SOFCs) using synchrotron based imaging and microspectroscopy
      • 09:00 Microscopic insight on chemical state and morphology of key components in operating proton exchange membrane fuel cells (PEPFCs) and solid oxide fuel cells (SOFCs) using synchrotron based imaging and microspectroscopy 1h0'
        Speaker: M. Kiskinova
        Material: Presentation
    • 10:00 - 10:30 Coffee break
      • 10:00 Coffee break 30'
    • 10:30 - 11:30 Computational catalysis
      • 10:30 Computational catalysis 1h0'
        Speaker: S. Fabris
        Material: Presentation
    • 11:30 - 12:30 Modeling electrochemistry II
      • 11:30 Modeling electrochemistry II 1h0'
        Speaker: S. Piccinin
        Material: Presentation
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 15:30 Metadynamics/PLUMED
      • 14:00 Metadynamics/PLUMED 1h30'
        Speaker: S. Fabris, Changru Ma
    • 15:30 - 16:00 Coffee break
      • 15:30 Coffee break 30'
    • 16:00 - 17:30 Metadynamics/PLUMED
      • 16:00 Metadynamics/PLUMED 1h30'
        Speaker: S. Fabris, Changru Ma