Program




Quantum Espresso Spring School
Córdoba, Argentina
Sept.28 - Oct. 2 / 2015

Program:

 

Day I: Monday, Sept 28, 2015 – Basics (Ground state DFT)

• 08:15-08:45 Registration

• 08:45-09:00 Welcome

• 09:00-09:15 The Quantum Espresso project (BARONI)

• 09:15-10:50 Ground state DFT – I (SCF cycle, pseudopotentials, plane waves, k-points, metals, magnetic systems) (PERESSI)

• 10:50-11:10 Coffee Break

• 11:10-13:00 Ground state DFT – II (equation of state, energy bands, post-processing for charge density, DOS) (PERESSI)

• 13:00-14:00 Lunch

• 14:00-15:50 Hands-On: Equation of state and energy bands. (PERESSI, SOLDANO OLMOS-ASAR)

• 15:50-16:10 Coffee Break

• 16:10-18:00 Hands-On: Post -processing (PERESSI, SOLDANO, OLMOS-ASAR)

 

Day II: Tuesday, Sept 29, 2015 – Basics (Structural optimization and energy barriers) (BARONI / PERESSI)

• 09:00-09:50 Pseudopotentials (GIANNOZZI)

• 09:50-11:10 Forces; Stress; atomic optimization (BARONI)

• 11:10-11:30 Coffee Break

• 11:30-13:00 Calculating energy barriers: Nudged Elastic Band             

• 13:00-14:00 Lunch

• 14:00-15:50 Hands-on: Forces; Stress; atomic optimization; surfaces. (PERESSI, SOLDANO OLMOS-ASAR)

• 15:50-16:10 Coffee Break

• 16:10-18:00 Hands-on: Nudged Elastic Band. (PERESSI, SOLDANO, OLMOS-ASAR)

 

Day III: Wednesday, Sept 30, 2015 – Advanced topics

• 09:00-10:50 Vibrational spectroscopies and phonons: density- functional perturbation theory (BARONI)

• 10:50-11:10 Coffee Break

• 11:10-13:00 Advanced XC Functionals: VdW-DF, Hybrids, DFT+U   (GIANNOZZI)

• 13:00-14:00 Lunch

• 14:00-15:50 Hands-on: Phonons (TIMROV)

• 15:50-16:10 Coffee Break

• 16:10-18:00 Hands-on: Advanced XC Functionals. (GIANNOZZI)

• 13:00-14:00 Lunch

 

 

Day IV: Thursday, Oct 1, 2015 – Advanced topics: Molecular Dynamics

• 09:00-10:50 Ab-initio MD I: General Concepts, ensembles and thermostats, applications. (SCHERLIS)

• 10:50-11:10 Coffee Break

• 11:10-13:00 The Car-Parrinello Method. (SCHERLIS)

• 13:00-14:00 Lunch

• 14:00-16:30 Hands-on: Car-Parrinello MD (SCHERLIS)

• 16:30-18:00 Coffee Break / Poster Session

 

Day V: Friday, Oct 2, 2015 – Advanced topics: optical and electron spectroscopies

• 09:00-10:00 Parallelism: basics + hands-on (GIANNOZZI)

• 10:00-11:10 Time Dependent Density Functional Perturbation Theory- I (BARONI)

• 11:10-11:30 Coffee Break

• 11:30-12:30 Time Dependent Density Functional Perturbation Theory- II (BARONI)

• 12:30-13:00 Electron Energy Loss Spectroscopy (TIMROV)

• 13:00-14:00 Lunch

• 14:00-15:50 Hands-on: TD-DFPT (Absorption Spectroscopy) (TIMROV)

• 15:50-16:10 Coffee Break 

• 16:10-18:00 Hands-on: TD-DFPT (EELS) (TIMROV)

• 18:00 Close