8th African School on Electronic Structure Methods and Applications - ASESMA 2025

Administration

Description

An ICTP Meeting in presence in Accra - Ghana

The aim of the School is to introduce African researchers to the quantum-mechanical theory of electronic structure and other atomistic simulation methods.

The ASESMA is planned on a biennial basis. The School will cover basic and advanced topics and applications of these methods to the structural, mechanical and optical properties of materials. The School will include hands-on tutorial sessions based on public license codes (including, but not limited to, the Quantum Espresso package). On the occasion of the 2025 International Year of Quantum Science and Technology, a special session will be dedicated to quantum computing for materials science and materials for quantum computing.

Speakers
S. Bonella, CECAM and EPFL, Switzerland
C. Carbogno, Fritz Haber Institute of the Max Planck Society, Germany
M. Casida, University of Grenoble-Alpes, France
N. Chetty, Witwatersrand University, South Africa
E. Donkor, Politecnico of Tourin, Italy
N. Dzade, Penn State University, USA
M. Gatti, Ecole Polytechnique, France
O. R. Jolayemi, Covenant University, Nigeria
J. Junquera, University of Cantabria, Spain
P. Kowalski, Juelich, Germany
G. Manyali, Kaimosi Friends University, Kenya
F. Mohamed, Ecole Polytechnique, France
M. A. A. Musa, Ecole Polytechnique, France
S. Narasimhan, JNCASR Bangalore, India
M. Pavanello, Rutgers University, USA
J. Sifuna, The Catholic University of Eastern Africa, Kenya
I. Timrov, PSI, Switzerland
H. Zhuang, Arizona State University, USA

Grants: A limited number of grants are available to support the attendance of selected participants, with priority given to participants from developing countries. There is no registration fee.

Material

Abstract Templates Poster Preliminary list of Participants Programme Slides

8th African School on Electronic Structure Methods and Applications - ASESMA 2025 | (smr 4081)

Go to day

Monday, 9 June 2025

08:00 - 08:30
- 08:00 Registration formalities 30'

08:30 - 18:00 Advanced Session

08:30 Together with the Basic group 6h0'

14:00 Why should I study more than Kohn-Sham DFT? 2h0'

Speaker:

Matteo GATTI (Ecole Polytechnique, France), Iurii TIMROV (Paul Scherrer Institute (PSI), Germany, Michele PAVANELLO (Rutgers University, USA)

16:00 Together with the Basic group 2h0'

08:30 - 18:00 Basic Session

08:30 Welcome Remarks & introduction 30'

Speaker:

Gebremedhn Gebreyesus Garu HAGOSS (University of Ghana), Richard Mc Fadden MARTIN (Stanford University, USA), Shobhana NARASIMHAN (JNCASR, India), Nicola SERIANI (ICTP, Italy), Omololu AKIN-OJO (University of Ibadan, Nigeria) Martin Nana Yaw Hama EGBLEWOGBE (University of Ghana) Krishna GOVENDER (University of Johannesburg, South Africa) Nana Ama Browne KLUTSE (University of Ghana)

09:00 Introduction to DFT and Kohn-Sham equation 1h0'

Speaker: Richard Mc Fadden MARTIN (Stanford University, USA)
10:00 Coffee Break 30'
10:30 Crystals and band structures 1h0'

Speaker: Shobhana NARASIMHAN (JNCASR, India)
11:30 Open discussion session 1h0'

Speaker: Shobhana NARASIMHAN (JNCASR, India)
12:30 Lunch Break 1h30'

14:00 Hands-on: Intro to Linux (Unix commands), Xmgrace, Xcrysden, DFT codes overview, etc. 2h0'

Speaker:

George Simiyu MANYALI (Kaimosi Friends University, Kenya), James Simiyu SIFUNA (The Catholic University of Eastern Africa, Kenya) Nelson Yaw DZADE (Penn State University, USA) Maram Ali Ahmed Musa (National Ribat Universiy, Sudan), Omamuyovwi Rita JOLAYEMI (Covenant University, Nigeria), Fatema YAHYA MOHAMED SAEED (Ecole Polytechnique, France) Alberto CARTA (ETH Zurich, Switzerland)

16:00 Poster session 2h0'

20:00 - 21:00 Evening Session
- 20:00 The Dillema Game 1h0'
  
  Speaker: Shobhana NARASIMHAN (JNCASR, India)

Tuesday, 10 June 2025

08:30 - 18:00

08:30 Together with the Basic group 1h30'
10:00 Coffee Break 30'
10:30 Advanced xc functionals (DFT+U, hybrids, meta-GGA, and van der Waals) 2h0'

Speaker: Iurii TIMROV (Paul Scherrer Institute (PSI), Germany)
12:30 Lunch Break 1h30'
14:00 Discussion: Q&A 30'

14:30 Hands-on: Advanced xc functionals (DFT+U and hybrids) 1h30'

Speaker:

Iurii TIMROV (Paul Scherrer Institute (PSI),Alberto CARTA (ETH Zurich, Switzerland), Gebremedhn Gebreyesus Garu HAGOSS (University of Ghana)

16:00 Coffee Break 30'

16:30 Hands-on: phonons 1h30'

Speaker:

Iurii TIMROV (Paul Scherrer Institute (PSI),Alberto CARTA (ETH Zurich, Switzerland), Gebremedhn Gebreyesus Garu HAGOSS (University of Ghana)

08:30 - 18:00

08:30 Speeches by ministers and diplomats 1h30'

Officials of the University - Vice Chancellor, Provost, College of Basic and Applied Sciences, Vice-Chancellor or Representative to Chair, Diplomatic envoys, CEO of Minerals Commission, CEO of Environmental Protection Agency and Directors of supporting organisations (Ministers of State – Ministry of Education, Ministry of Environment, Science and Technology, Ministry of Energy and Green Transition), Members of Parliament, Richard Mc Fadden MARTIN (Stanford University, USA), Nithaya  CHETTY (University of the Witwatersrand, South Africa

10:00 Coffee Break 30'
10:30 Basis sets (Plane waves, localized basis set, …) 1h0'

Speaker: Michele PAVANELLO (Rutgers University, USA)
11:30 K-point sampling, smearing, metals 1h0'

Speaker: Francisco Javier JUNQUERA QUINTANA (University of Cantabria, Spain)
12:30 Lunch Break 1h30'
14:00 Discussion Q&A 30'

14:30 Hands-on: Total energy, cutoff, k points, convergence, DOS, (molecules, semiconductors (2D, 3D) part 1 1h30'

Speaker:

Chiara CIGNARELLA (University of Bremen, Germany), George Simiyu MANYALI (Kaimosi Friends University, Kenya), James Simiyu SIFUNA (The Catholic University of Eastern Africa, Kenya), Nelson Yaw DZADE (Penn State University, USA) Maram Ali Ahmed Musa (National Ribat Universiy, Sudan), Omamuyovwi Rita JOLAYEMI (Covenant University, Nigeria)

16:00 Coffee Break 30'

16:30 Hands-on: Total energy, cutoff, k points, convergence, DOS, (molecules, semiconductors (2D, 3D) part 2 1h30'

Speaker:

Chiara CIGNARELLA (University of Bremen, Germany, George Simiyu MANYALI (Kaimosi Friends University, Kenya), James Simiyu SIFUNA (The Catholic University of Eastern Africa, Kenya), Nelson Yaw DZADE (Penn State University, USA) Maram Ali Ahmed Musa (National Ribat Universiy, Sudan), Omamuyovwi Rita JOLAYEMI (Covenant University, Nigeria)

20:00 - 21:00 Evening Session
- 20:00 History of ASESMA 1h0'
  
  Speaker: Nithaya CHETTY (University of the Witwatersrand, South Africa)

Wednesday, 11 June 2025

09:00 - 18:00
- 09:00 TDDFT for solids (part 1) 1h30'
  
  Speaker: Matteo GATTI (Ecole Polytechnique, France), Fatema YAHYA MOHAMED SAEED (Ecole Polytechnique, France)
- 10:30 Coffee Break 30'
- 11:00 TDDFT for solids (part 2) 30'
  
  Speaker: Iurii TIMROV (Paul Scherrer Institute (PSI), Germany)
- 11:30 Real-time Kohn-Sham and orbital-free TDDFT 1h0'
  
  Speaker: Michele PAVANELLO (Rutgers University, USA)
- 12:30 Lunch Break 1h30'
- 14:00 Discussion: Q&A 30'
- 14:30 TDDFT for solids (for plasmonics) using Quantum ESPRESSO 1h30'
  
  Speaker: Iurii TIMROV (Paul Scherrer Institute (PSI), Germany)
- 16:00 Coffee Break 30'
- 16:30 Hands-on: Orbital-free TDDFT for plasmonic nanoparticles using DFTpy 1h30'
  
  Speaker: Michele PAVANELLO (Rutgers University, USA)

09:00 - 18:00

09:00 Pseudopotentials 1h30'

Speaker: Francisco Javier JUNQUERA QUINTANA (University of Cantabria, Spain) and Nelson Yaw DZADE (Penn State University, USA)
10:30 Coffee Break 30'
11:00 Exchange-correlation functionals (LDA and GGA) 1h30'

Speaker: Omololu AKIN-OJO (University of Ibadan, Nigeria)
12:30 Lunch Break 1h30'
14:00 Discussion: Q&A 30'

14:30 Hands-on: Smearing, bandstructure, xc functionals (part 1) 1h30'

Speaker:

Omamuyovwi Rita JOLAYEMI (Covenant University, Nigeria), George Simiyu MANYALI (Kaimosi Friends University, Kenya), James Simiyu SIFUNA (The Catholic University of Eastern Africa, Kenya), Nelson Yaw DZADE (Penn State University, USA) Maram Ali Ahmed Musa (National Ribat Universiy, Sudan), Chiara CIGNARELLA (University of Bremen, Germany), Alberto CARTA (ETH Zurich, Switzerland)

16:00 Coffee Break 30'

16:30 Hands-on: Smearing, bandstructure, xc functionals (part 2) 1h30'

Speaker:

20:00 - 21:00 Evening Session
- 20:00 The crossword 1h0'
  
  Speaker: Shobhana NARASIMHAN (JNCASR, India)

Thursday, 12 June 2025

09:00 - 18:00
- 09:00 Time-dependent density-functional theory (TDDFT) for molecules 1h30'
  
  Speaker: Mark CASIDA (Institute of Molecular Chemistry, Grenoble, France)
- 10:30 Coffee Break 30'
- 11:00 Hands-on: TDDFT for molecular systems using deMon 1h30'
  
  Speaker: Mark CASIDA (Institute of Molecular Chemistry, Grenoble, France)
- 12:30 Lunch Break 1h30'
- 14:00 Discussion: Q&A 30'
- 14:30 Advanced Phonon Lecture & Hands-On: Anharmonicity, Phonon-Phonon, and Electron-Phonon Coupling (FHI-aims) 1h30'
  
  Speaker: Christian CARBOGNO (Max-Planck Institute, Germany), Christoph DAEHN (Max-Planck Institute, Germany)
- 16:00 Coffee Break 30'
- 16:30 Advanced Phonon Lecture & Hands-On: Anharmonicity, Phonon-Phonon, and Electron-Phonon Coupling (FHI-aims) 1h30'
  
  Speaker: Christian CARBOGNO (Max-Planck Institute, Germany), Christoph DAEHN (Max-Planck Institute, Germany)

09:00 - 18:00

09:00 Forces and relaxations 1h0'

Speaker: Nicola SERIANI (ICTP, Italy)
10:00 Lattice Dynamics: From Phonons to Thermodynamics 30'

Speaker: Christian CARBOGNO (Max-Planck Institute, Germany)
10:30 Coffee Break 30'
11:00 Lattice Dynamics: From Phonons to Thermodynamics - continuation 1h30'

Speaker: Christian CARBOGNO (Max-Planck Institute, Germany)
12:30 Lunch Break 1h30'
14:00 Discussion: Q&A 30'

14:30 Hands-on: Forces, relaxation 1h30'

Speaker:

Alberto CARTA (ETH Zurich, Switzerland), Chiara CIGNARELLA (University of Bremen, Germany), Nelson Yaw DZADE (Penn State University, USA), George Simiyu MANYALI (Kaimosi Friends University, Kenya), James Simiyu SIFUNA (The Catholic University of Eastern Africa, Kenya), Omamuyovwi Rita JOLAYEMI (Covenant University, Nigeria), Maram Ali Ahmed Musa (National Ribat Universiy, Sudan), Chiara CIGNARELLA (University of Bremen, Germany)

16:00 Coffee Break 30'

16:30 Hands-on: phonons 1h30'

Speaker:

20:00 - 21:00 Evening Session
- 20:00 FHI-aims: All-Electron, Full-Potential Electronic-Structure Theory with Numeric Atomic Orbitals 1h0'
  
  Speaker: Christian CARBOGNO (Max-Planck Institute, Germany)

Friday, 13 June 2025
- 09:00 - 18:00
  - 09:00 Introduction to statistical mechanics and Molecular Dynamics 1h0'
    
    Speaker: Sara BONELLA (CECAM, Switzerland)
  - 10:00 Coffee Break 30'
  - 10:30 Advanced molecular dynamics: Rare events 2h0'
    
    Speaker: Sara BONELLA (CECAM, Switzerland)
  - 12:30 Lunch Break 1h30'
  - 14:00 Discussion: Q&A 30'
  - 14:30 Hands-on: Advanced molecular dynamics 1h30'
    
    Speaker: Sara BONELLA (CECAM, Switzerland), Edward DONKOR (Politecnico di Torino)
  - 16:00 Coffee Break 30'
  - 16:30 Hands-on: Advanced molecular dynamics 1h30'
    
    Speaker: Sara BONELLA (CECAM, Switzerland), Edward DONKOR (Politecnico di Torino)
- 09:00 - 18:00
  - 09:00 Intro to statistical mechanics and Molecular Dynamics 1h0'
    
    Speaker: Sara BONELLA (CECAM, Switzerland)
  - 10:00 Coffee Break 30'
  - 10:30 Molecular dynamics 2h0'
    
    Speaker: Edrick SOLIS GONZALEZ (CECAM, Switzerland)
  - 12:30 Lunch Break 1h30'
  - 14:00 Discussion: Q&A 30'
  - 14:30 Hands-on: Molecular dynamics 1h30'
    
    Speaker: Edward DONKOR (Politecnico di Torino), Sara BONELLA (CECAM, Switzerland), Edrick SOLIS GONZALEZ (CECAM, Switzerland)
  - 16:00 Coffee Break 30'
  - 16:30 Hands-on: Molecular dynamics 1h30'
    
    Speaker: Edward DONKOR (Politecnico di Torino), Sara BONELLA (CECAM, Switzerland), Edrick SOLIS GONZALEZ (CECAM, Switzerland)
Monday, 16 June 2025
- 09:00 - 18:00 Basic + Advanced Session
  - 09:00 Machine learning 2h0'
    
    Speaker: Edward DONKOR (Politecnico di Torino, Italy)
  - 11:00 Coffee Break 30'
  - 11:30 Machine learning (continuation) 1h0'
    
    Speaker: Houlong ZHUANG (Arizona State University, USA)
  - 12:30 Lunch Break 1h30'
  - 14:00 Hands-on: Machine learning 4h0'
    
    Speaker: Houlong ZHUANG (Arizona State University, USA), Edward DONKOR (Politecnico di Torino, Italy)
Tuesday, 17 June 2025
- 09:00 - 16:00
  - 09:00 Introduction to quantum computing for ASESMA participants 2h0'
    
    Speaker: Glenn JONES (University of Cambridge, UK)
  - 11:00 Coffee Break 30'
  - 11:30 Project presentations 1h0'
  - 12:30 Lunch Break 1h30'
  - 14:00 Project presentations 1h0'
  - 15:00 Public lecture on quantum computing 1h0'
    
    Speaker: Glenn JONES (University of Cambridge, UK)
Wednesday, 18 June 2025
- 09:00 - 18:30
  - 09:00 TBA 1h0'
    
    Speaker: Richard Mc Fadden MARTIN (Stanford University, USA)
  - 10:00 TBA 1h0'
    
    Speaker: Alberto CARTA (ETH Zurich, Switzerland)
  - 11:00 Coffee Break 30'
  - 11:30 Special topic seminar 1h0'
    
    Speaker: Piotr KOWALSKI (Forschungszentrum Juelich, Germany)
  - 12:30 Lunch Break 1h30'
  - 14:00 Special topic seminar 1h0'
    
    Speaker: Francisco Javier JUNQUERA QUINTANA (University of Cantabria, Spain)
  - 15:00 Projects 3h30'
Thursday, 19 June 2025
- 09:00 - 18:00
  - 09:00 Projects 9h0'
Friday, 20 June 2025
- 09:00 - 18:00
  - 09:00 Projects 9h0'