Penn State 2014 – Program

Day I: Monday, June 16, 2014 (Paolo Giannozzi, Marco Buongiorno Nardelli, Marco Fornari)

  • 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: Self Consistent Cycle, Structural Optimization

Day II: Tuesday, June 17, 2014 (Paolo Giannozzi, Stefano Baroni, Giovanni Pizzi)

  • 08:00-09:50 Hands-On: Structural Optimization, NEB
  • 09:50-10:10 Coffee Break and Workshop Picture
  • 10:10-12:00 Density-Functional Perturbation Theory
  • 12:00-14:00 Lunch
  • 14:00-15:50 Hands-on: Phonons
  • 15:50-16:10 Coffee Break
  • 16:10-18:00 Hands-on: Phonon dispersions

Day III: Wednesday, June 18, 2014 (Paolo Giannozzi, Stefano Baroni, Marco Buongiorno Nardelli)

  • 08:00-09:50 Parallel Computing with Quantum Espresso
  • 09:50-10:10 Coffee Break
  • 10:10-12:00 Time-Dependent Density-Functional Perturbation Theory
  • 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

Day IV: Thursday, June 19, 2014 (Marco Fornari, Giovanni Pizzi, Marco Buongiorno Nardelli)

  • 08:00-09:90 High-throughput Calculations
  • 09:00-09:50 Hands-on: MTFrame
  • 09:50-10:10 Coffee Break
  • 10:10-12:00 Hands-on: AFLOWLIB
  • 10:10-12:00 High-Througput Calculations: AiiDA
  • 12:00-14:00 Lunch
  • 14:00-15:50 Transport properties
  • 15:50-16:10 Coffee Break
  • 16:10-18:00 Hands-on: Transport properties
  • 19:00-19:30 Reception
  • 19:30-20:30 Workshop Dinner

Day V: Friday, June 20, 2014 (PaoloGiannozzi, Burak Himmetoglou)

  • 08:00-09:50 Advanced Functionals: Van der Waals and Hybrids
  • 09:50-10:10 Coffee Break
  • 10:10-12:00 Advanced Functionals: Hubbard Corrections
  • 12:00-14:00 Lunch
  • 14:00-15:50 Hands-on: nonlocal and hybrid functionals
  • 15:50-16:10 Coffee Break
  • 16:10-18:00 Hands-on: DFT+U