Penn State 2012 – Program

Day I: Monday, June 25, 2012 (Paolo Giannozzi, Stefano de Gironcoli, Marco Buongiorno Nardelli)

  • 07:00-07:45 Registration and Light-breakfast
  • 7:45-08:00 Welcome and General Instructions0
  • 8:00-09:50 Introduction to Density Functional Theory
  • 09:50-10:10 Coffee Break
  • 10:10-12:00 Introduction to Quantum Espresso
  • 12:00-14:00 Lunch
  • 14:00-15:50 Hands-On: Self Consistent Cycle
  • 15:50-16:10 Coffee Break
  • 16:10-18:00 Hands-On: Structural Optimization

Day II: Tuesday, June 26, 2012 (Burak Himmetoglu, Stefano de Gironcoli)

  • 08:00-09:50 Advanced XC Functionals: VdW-DF, Hybrids
  • 09:50-10:10 Coffee Break and Workshop Picture
  • 10:10-12:00 Advanced XC Functionals: DFT+U
  • 12:00-14:00 Lunch
  • 14:00-15:50 Hands-on: VdW-DF, Hybrids
  • 15:50-16:10 Coffee Break
  • 16:10-18:00 Hands-on: DFT+U

Day III: Wednesday, June 27, 2012 (Paolo Giannozzi, Stefano Baroni, Marco Buongiorno Nardelli)

  • 08:00-09:50 Density-Functional Perturbation Theory
  • 09:50-10:10 Coffee Break
  • 10:10-12:00 Phonons
  • 12:00-14:00 Lunch
  • 14:00-15:50 Hands-on: Phonons
  • 15:50-16:10 Coffee Break
  • 16:10-18:00 Hands-on: Phonons

Day IV: Thursday, June 28, 2012 (Stefano de Gironcoli, Marco Buongiorno Nardelli)

  • 08:00-09:50 NMR and EPR spectroscopy
  • 09:50-10:10 Coffee Break
  • 10:10-12:00 Hands-on: NMR and EPR
  • 12:00-14:00 Lunch
  • 14:00-15:50 Transport with Wannier functions
  • 15:50-16:10 Coffee Break
  • 16:10-18:00 Hands-on: WanT
  • 19:00-19:30 Reception
  • 19:30-20:30 Workshop Dinner

Day V: Friday, June 29, 2012 (Stefano Baroni, Marco Buongiorno Nardelli)

  • 08:00-09:50 Time Dependent Density Functional Perturbation Theory (TD-DFPT)
  • 09:50-10:10 Coffee Break
  • 10:10-12:00 TD-DFPT Implementation
  • 12:00-14:00 Lunch
  • 14:00-15:50 Hands-on: TD-DFPT
  • 15:50-16:10 Coffee Break
  • 16:10-18:00 Hands-on: TD-DFPT