ESPA 2025 - DFT School

• Location: EPICURE Room, B7

• Go to: B27 Building, located at 4 rue Michel Brunet 86000 Poitiers

• Once you're at B27, follow the signs to find the EPICURE room in B7.

The  aim of the ESPA school is to introduce the concepts and basis of density fonctional theory (DFT) for cristal models, from a chemist 'spoint of view, and to practice a periodic DFT code dedicated to crystal structure optimization (VASP), to set up phonons calculations (Phonopy), to analyse electronic and bonding properties VASP,  LOBSTER, etc.). The hands-on tutorials will start on Wednesday 4 of June, 2 pm and will finish on Friday 6 June, 6 pm. 

Lecturers and tutors are experts in periodic DFT calculations and bonding analysis (7 lecturers&tutors for no more than 15 participants !). Welcome!

Register right now below! 15 applicants will be selected before April 15. Priority is given to the participants to the CS2PA 2025 workshop. The ESPA 2025 is free (materials, coffee breaks), thanks to our generous contributors.

A social dinner is organized on wednesday night but each participant must contribute (50 €).  

Preliminary Program  

Day 1. Wednesday 4 afternoon

2:00 pm   Registration / Welcome -  by Gilles Frapper  

2:15 - 3:15   Periodic DFT: fundamentals - by Frédéric Guégan 

3:15-4:00 From crystal structure to Brillouin zone - by Gilles Frapper 

Coffe break  

4:30-7:00 Tutorial 1. VESTA code ; VASP input, first steps - by Sylvain Pitié 

Apero

20:00 Social dinner, french chuisine au bord du Clain ... (50 €)

Day 2. Thursday 5

9:00-9h45. What functionals to what properties?  by Busheng Wang (Yanshan U., China)

9h45-10h30. Tutorial 2. Parameters for accurate optimization and energies  - by Sylvain Pitié

Coffe break

11h-12:30 Tutorial 2.  (contl)  Parameters for accurate optimization and energies  

12:30-2:00 Lunch

2:00-2:45 Phonons receipes - by Sylvain Pitié

2:45 - 4:00  Tutorial 3. Set up of phonons dispersion curves calculations. Phonopy code - by Sylvain Pitié

Coffe break

4:30-6:00  Tutorial 3 (contl) Set up of phonons dispersion curves calculations. Phonopy code. // bulk optimization 

6:00-7:00  your questions, chemical systems, ... 

Beer time.

Day 3. Friday 6

9:00-10h00.  Electronic properties and bonding analysis: concepts - by Gilles Frapper  

 Coffee break

10h-12:30 Tutorial 4.  Plotting band structure, DOS, and COBI (Lobster code) - by Sylvain Pitié

12:30-2:00 Lunch

2:00-2:45 ELF, AIM and other approaches (DFT).. - by Frédéric Guégan

2:45 -4:00 Tutorial 5.  Analysing the electronic density and bonding. ELF, VESTA,  etc.  by Frédéric Guégan

Coffee break

4:30-6:00  Tutorial 5 (contl) Analysing the electronic density and bonding.  

End of ESPA 2025. Welcome to CS2PA workshop, 10-14 June!

Organizers

• Gilles Frapper (IC2MP, Poitiers U., France) 

• Frédéric Guégan (IC2MP, Poitiers U., France) 

• Sylvain Pitié (IC2MP, Poitiers U., France)

• Busheng Wang (Yanshan U., China)

Lecturers, tutors great team

Gilles Frapper, Frédéric Guégan, Sylvain Pitié, Morgan Redington, Busheng Wang, Shihao Wu (IC2MP, Poitiers U., France ; Yanshan U., China)  

Local organizing committee 

Gilles Frapper, Frédéric Guégan, Sylvain Pitié (IC2MP, Poitiers U., France)