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
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: 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 (PAOLO GIANNOZZI, 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