Scientific Calendar Event



Description With a generous support from the Arab Fund for Economic and Social Development, the Faculty of Sciences of Tunis and ICTP Physics Without Frontiers are organizing a school on computational materials science with emphasis on density functional theory and its applications in renewable energy and spintronics. 
 
The school will comprise  a combination of lectures, hands-on sessions using the Quantum Espresso software, and seminars. It aims to review  basic notions of solid-state theory, teach about density functional theory, and provide insights into its applications in renewable energy and spintronics.
 
The school programme includes lectures and seminars every morning during two weeks, and afternoons will be dedicated to the practical sessions. During the hands-on sessions  the participants will work on small-group projects which will be presented at the end of the school.
 
Eligiblility:
The school is open primarily to master's students in physics and chemistry registered at Tunisian universities. The school will be conducted in English, so sufficient knowledge of English to follow the lectures is required.
 
Financial support:
Accommodation and  financial support for domestic transportation expenses (within Tunisia) to Tunis  might be available for master's students who want to attend the school and are registered at universities outside
Tunis.
 
For details, please see the registration form here.
 
Lecturers:
Natasa Stojic, ICTP
Nicola Seriani, ICTP
Anita Yadav, ICTP
Maha Hsouna, ICTP/SISSA
Valerio Vitale, University of Trieste
Shobhana Narasimhan, JNCASR, India
 
Organizers:
Maha Hsouna (ICTP/SISSA)
Jouda Khabthani (Faculty of Sciences of Tunis-FST)
Walid Ouerghi (FST)
Houda Ben Abdallah (FST)
Khouloud Chika (FST)
Anita Yadav (ICTP)
Natasa Stojic (ICTP)
Sonia Haddad (FST)
Go to day
  • Monday, 16 September 2024
    • 09:30 - 18:00 Day 1
      • 09:30 Opening 15'
      • 09:45 Introduction to computational materials science 1h0'
        Speaker: Dr. Natasa Stojic
      • 10:45 Coffee break 25'
      • 11:10 Introduction to solid state theory (Bravais lattices, reciprocal lattice) 1h35'
        Speaker: Dr. Natasa Stojic
      • 12:45 Lunch break 1h30'
      • 14:15 Introduction to solid state theory (Electronic states in a periodic potential) 1h30'
        Speaker: Dr. Natasa Stojic
      • 15:45 Coffee break 20'
      • 16:05 Linux review and how to use the Cineca supercomputer and Xcrysden 1h55'
        Speaker: Ms. Maha Hsouna
  • Tuesday, 17 September 2024
    • 09:30 - 18:00 Day 2
      • 09:30 Introduction to solid state theory (Band structure) 1h30'
        Speaker: Dr. Natasa Stojic
      • 11:00 Coffee break 20'
      • 11:20 Basics of density-functional theory DFT (Theorems, basic functionalities) 1h25'
        Speaker: Dr. Natasa Stojic
      • 12:45 Lunch break 1h30'
      • 14:15 Quantum Espresso (QE) Hands on - scf calculations on Si crystal: parameter convergence, volume relaxation 1h45'
        Speakers: Ms. Maha Hsouna, Dr. Natasa Stojic, Dr. Khouloud Chika, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
      • 16:00 Coffee break 20'
      • 16:20 QE Hands on - scf calculations on Si crystal, parameter convergence, volume relaxation 1h40'
        Speakers: Ms. Maha Hsouna, Dr. Natasa Stojic, Dr. Khouloud Chika, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
  • Wednesday, 18 September 2024
    • 09:30 - 18:00 Day 3
      • 09:30 Basics of DFT 1h0'
        Speaker: Dr. Natasa Stojic
      • 10:30 Coffee break 20'
      • 10:50 Introduction to magnetism and spin-orbit effects 1h55'
        Speaker: Dr. Natasa Stojic
      • 12:45 Lunch break 1h30'
      • 14:15 QE Hands on – postprocessing, band structure, DOS of Si crystal 1h45'
        Speakers: Ms. Maha Hsouna, Dr. Anita Yadav, Dr. Natasa Stojic, Dr. Chika Khouloud, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
      • 16:00 Coffee break 20'
      • 16:20 QE Hands on – postprocessing, bandstructure, DOS of Si crystal 1h40'
        Speakers: Ms. Maha Hsouna, Dr. Anita Yadav, Dr. Natasa Stojic, Dr. Khouloud Chika, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
  • Thursday, 19 September 2024
    • 09:30 - 18:00 Day 4
      • 09:30 Basics of DFT – Functionals 1h30'
        Speaker: Dr. Anita Yadav
      • 11:00 Coffee break 20'
      • 11:20 Thermoelectrics and DFT 1h25'
        Speaker: Dr. Anita Yadav
      • 12:45 Lunch break 1h30'
      • 14:15 QE Hands on – work function of Al(100) 1h45'
        Speakers: Dr. Natasa Stojic, Dr. Anita Yadav, Ms. Maha Hsouna, Dr. Khouloud Chika, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
      • 16:00 Coffee break 20'
      • 16:20 QE Hands on -work function of Al(100) 1h40'
        Speakers: Dr. Natasa Stojic, Dr. Anita Yadav, Ms. Maha Hsouna, Dr. Khouloud Chika, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
  • Friday, 20 September 2024
    • 09:30 - 18:00 Day 5
      • 09:30 Computational materials science for functional materials: fundamental science for development 1h30' ( Online )
        Speaker: Dr. Nicola Seriani
      • 11:00 Coffee break 20'
      • 11:20 Ab-initio simulations of materials for energy applications 1h30' ( Online )
        Speaker: Dr. Nicola Seriani
      • 12:50 Lunch break 1h25'
      • 14:15 QE Hands on - molecular adsorption on Al(100) 1h45'
        Speakers: Dr. Anita Yadav, Ms. Maha Hsouna, Dr. Natasa Stojic, Dr. Khouloud Chika, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
      • 16:00 Coffee break 20'
      • 16:20 QE Hands on - magnetism and DFT+U calculations of FeO 1h40'
        Speakers: Dr. Anita Yadav, Ms. Maha Hsouna, Dr. Natasa Stojic, Dr. Khouloud Chika, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
  • Monday, 23 September 2024
    • 09:30 - 18:00 Day 6
      • 09:30 Introduction to solid state theory (Phonons) 1h30'
        Speaker: Dr. Natasa Stojic
      • 11:00 Coffee break 20'
      • 11:20 Basics of DFT (Phonons) 1h25'
        Speaker: Dr. Natasa Stojic
      • 12:45 Lunch break 1h30'
      • 14:15 QE Hands on – Phonons of Si 1h45'
        Speakers: Dr. Anita Yadav, Ms. Maha Hsouna, Dr. Natasa Stojic, Dr. Khouloud Chika, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
      • 16:00 Coffee break 20'
      • 16:20 QE Hands on – Phonons of Si 1h40'
        Speakers: Dr. Anita Yadav, Ms. Maha Hsouna, Dr. Natasa Stojic, Dr. Khouloud Chika, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
  • Tuesday, 24 September 2024
    • 09:30 - 18:00 Day 7
      • 09:30 Introduction to Wannier functions: Theory and selected examples with Wannier90 - part 1/2 1h30' ( Online )
        Speaker: Dr. Valerio Vitale
      • 11:00 Coffee break 20'
      • 11:20 Performing DFT calculations to tune magnetic coupling through graphene defects in synthetic antiferromagnet Fe/Gr/Co 55'
        Speaker: Ms. Maha Hsouna
      • 12:15 Introduction of projects 30'
        Speakers: Dr. Anita Yadav, Ms. Maha Hsouna, Dr. Natasa Stojic
      • 12:45 Lunch break 1h30'
      • 14:15 Career and opportunities session 1h30'
        Speaker: Dr. Natasa Stojic
      • 15:45 Coffee break 20'
      • 16:05 QE Hands on 1h55'
        Speakers: Dr. Anita Yadav, Ms. Maha Hsouna, Dr. Natasa Stojic, Dr. Khouloud Chika, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
  • Wednesday, 25 September 2024
    • 09:30 - 18:00 Day 8
      • 09:30 Introduction to Wannier functions: Theory and selected examples with Wannier90 - part 2/2 1h30' ( Online )
        Speaker: Dr. Valerio Vitale
      • 11:00 Coffee break 20'
      • 11:20 Work on the project 1h25'
        Speakers: Ms. Maha Hsouna, Dr. Natasa Stojic, Dr. Khouloud Chika, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
      • 12:45 Lunch break 1h30'
      • 14:15 Work on the project 1h45'
        Speakers: Ms. Maha Hsouna, Dr. Natasa Stojic, Dr. Khouloud Chika, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
      • 16:00 Coffee break 20'
      • 16:20 Work on the project 1h40'
        Speakers: Ms. Maha Hsouna, Dr. Natasa Stojic, Dr. Khouloud Chika, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
  • Thursday, 26 September 2024
    • 09:30 - 18:00 Day 9
      • 09:30 How to design a better catalyst 1h0' ( online )
        Speaker: Prof. Shobhana Narasimhan
      • 10:30 Coffee break 20'
      • 10:50 Work on the project 1h55'
        Speakers: Ms. Maha Hsouna, Dr. Natasa Stojic, Dr. Khouloud Chika, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
      • 12:45 Lunch break 1h30'
      • 14:15 Work on the project 1h45'
        Speakers: Ms. Maha Hsouna, Dr. Natasa Stojic, Dr. Khouloud Chika, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
      • 16:00 Coffee break 20'
      • 16:20 Work on the project 1h40'
        Speakers: Ms. Maha Hsouna, Dr. Natasa Stojic, Dr. Khouloud Chika, Dr. Ghassen Jemai, Mr. Mehdi Arfaoui
  • Friday, 27 September 2024
    • 10:00 - 13:20 Day 10
      • 10:00 Student presentations 1h0'
      • 11:00 Coffee break 20'
      • 11:20 Student presentations 2h0'