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
07:45-08:00 Welcome and General Instructions0
08:00-09:50 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