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Material

Hands-on Tutorial on Electronic Structure Computations | (smr 2522)
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  • Monday, 14 January 2013
    • 09:00 - 09:20 Welcome and general remarks on QE
      • 09:00 Welcome and general remarks on QE 20'
        Speaker: Paolo Giannozzi (University of Udine, Italy), Nadia Binggeli (ICTP)
    • 09:20 - 10:30 Installation and ground state computations (QE)
      • 09:20 Installation and ground state computations (QE) 1h10'
        Speaker: Paolo Giannozzi (University of Udine, Italy), Nadia Binggeli (ICTP)
        Material: lecture notes
    • 10:30 - 11:00 Coffee Break
      • 10:30 Coffee Break 30'
    • 11:00 - 12:30 Installation and ground state computations (QE)
      • 11:00 Installation and ground state computations (QE) 1h30'
        Speaker: Paolo Giannozzi (University of Udine, Italy), Nadia Binggeli (ICTP)
        Material: lecture notes
    • 12:30 - 14:00 Lunch Break
      • 12:30 Lunch Break 1h30'
    • 14:00 - 15:30 Ab-initio MD
      • 14:00 Ab-initio MD 1h30'
        Speaker: Sandro Scandolo (ICTP)
    • 15:30 - 16:00 Coffee Break
      • 15:30 Coffee Break 30'
    • 16:00 - 17:30 Ab-initio MD
      • 16:00 Ab-initio MD 1h30'
        Speaker: Sandro Scandolo (ICTP)
  • Tuesday, 15 January 2013
    • 09:00 - 10:30 Time-dependent DFT
      • 09:00 Time-dependent DFT 1h30'
        Speaker: Ralph Gebauer (ICTP)
        Material: lecture notes
    • 10:30 - 11:00 Coffee Break
      • 10:30 Coffee Break 30'
    • 11:00 - 12:30 Time-dependent DFT
      • 11:00 Time-dependent DFT 1h30'
        Speaker: Ralph Gebauer (ICTP)
    • 12:30 - 14:00 Lunch Break
      • 12:30 Lunch Break 1h30'
    • 14:00 - 15:30 Transport with Wannier functions
    • 15:30 - 16:00 Coffee Break
      • 15:30 Coffee Break 30'
    • 16:00 - 17:30 Transport with Wannier functions
  • Wednesday, 16 January 2013
    • 09:00 - 09:40 GW
      • 09:00 GW 40'
        Speaker: Andrea Marini (ISM-CNR, Rome, Italy)
    • 09:40 - 10:20 GW with Wannier functions and Lanczos chains
      • 09:40 GW with Wannier functions and Lanczos chains 40'
        Speaker: Paolo Umari (University of Padova & SISSA)
    • 10:20 - 10:50 Coffee Break
      • 10:20 Coffee Break 30'
    • 10:50 - 11:30 BSE
      • 10:50 BSE 40'
        Speaker: Layla Martin-Samos (University of Nova Goriza, Slovenia & SISSA)
    • 11:30 - 12:30 GW + BSE
      • 11:30 GW + BSE 1h0'
        Speaker: Andrea Marini, Paolo Umari, Layla Martin-Samos
    • 12:30 - 14:00 Lunch Break
      • 12:30 Lunch Break 1h30'
    • 14:00 - 15:30 GW + BSE
      • 14:00 GW + BSE 1h30'
        Speaker: Andrea Marini, Paolo Umari, Layla Martin-Samos
    • 15:30 - 16:00 Coffee Break
      • 15:30 Coffee Break 30'
    • 16:00 - 17:30 GW + BSE
      • 16:00 GW + BSE 1h30'
        Speaker: Andrea Marini, Paolo Umari, Layla Martin-Samos
  • Thursday, 17 January 2013
    • 09:00 - 10:20 QMC basics
      • 09:00 QMC basics 1h20'
        Speaker: Saverio Moroni (CNR-DEMOCRITOS and SISSA)
        Material: Tutorials
    • 10:20 - 10:50 Coffee Break
      • 10:20 Coffee Break 30'
    • 10:50 - 12:30 Variational Monte Carlo
      • 10:50 Variational Monte Carlo 1h40'
        Speaker: Saverio Moroni (CNR-DEMOCRITOS and SISSA)
    • 12:30 - 14:00 Lunch Break
      • 12:30 Lunch Break 1h30'
    • 14:00 - 15:30 Diffusion Monte Carlo
      • 14:00 Diffusion Monte Carlo 1h30'
        Speaker: Saverio Moroni, Sebastiano Saccani (SISSA)
    • 15:30 - 16:00 Coffee Break
      • 15:30 Coffee Break 30'
    • 16:00 - 17:30 Wavefunction optimization
      • 16:00 Wavefunction optimization 1h30'
        Speaker: Saverio Moroni, Sebastiano Saccani (SISSA)
  • Friday, 18 January 2013
    • 09:00 - 10:20 Calculation of forces in VMC
      • 09:00 Calculation of forces in VMC 1h20'
        Speaker: Saverio Moroni, Sebastiano Saccani (SISSA)
    • 10:20 - 10:50 Coffee Break
      • 10:20 Coffee Break 30'
    • 10:50 - 12:30 Calculation of forces in DMC
      • 10:50 Calculation of forces in DMC 1h40'
        Speaker: Saverio Moroni, Sebastiano Saccani (SISSA)
    • 12:30 - 14:00 Lunch Break
      • 12:30 Lunch Break 1h30'
    • 14:00 - 15:30 Structural optimization
      • 14:00 Structural optimization 1h30'
        Speaker: Saverio Moroni, Sebastiano Saccani (SISSA)
    • 15:30 - 16:00 Coffee Break
      • 15:30 Coffee Break 30'
    • 16:00 - 17:00 Reaction pathways
      • 16:00 Reaction pathways 1h0'
        Speaker: Saverio Moroni, Sebastiano Saccani (SISSA)
    • 17:00 - 17:10 Closing remarks
      • 17:00 Closing remarks 10'
        Speaker: Nadia Binggeli, Saverio Moroni