7th African School on Electronic Structure Methods and Applications - ASESMA 2023

Administration

Description

An ICTP meeting in person in Kigali - Rwanda

The aim of the School is to introduce young African researchers to the theory of electronic structure and other atomistic simulation methods, with an emphasis on the computational methods for practical calculations.

The African School series on Electronic Structure Methods and Applications is planned on a biennial basis from 2010 to 2020. Previous schools were held in Cape Town, South Africa (2010), Eldoret, Kenya (2012), Johannesburg, South Africa (2015), Accra, Ghana (2016), ans Addis Ababa, Ethiopia (2018). In 2021, ASESMA was held as an ICTP Virtual school.

The School will also 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).

Topics:

Electronic structure theory
Density functional theory and functionals
Phonons
Magnetism
Molecular dynamics
Ab-initio molecular dynamics
Optical spectroscopies
Machine learning and data science

Lecturers:
O. AKIN-OJO, ICTP EAIFR, University of Rwanda, Rwanda
S. BONELLA, EPFL, Switzerland
A. CARTA, ETH, Switzerland
C. DREYER, Stony Brook University and Flatiron Institute, USA
M. GATTI, CNRS, France
S. M. GRIFFIN, Lawrence Berkeley National Laboratory, University of California, USA
G. G. HAGOSS, University of Ghana, Ghana
S. KENMOE, University of Duisburg-Essen, Germany
R. MAEZONO, JAIST, Japan
A. MARINI, CNR, Italy
R. M. MARTIN, Stanford University, USA
S. NARASIMHAN, JNCASR, India
S. A. NDENGUE, ICTP EAIFR, University of Rwanda, Rwanda
M. PAVANELLO, Rutgers University, USA
A. SCHLEIFE, UIUC, USA
N. STOJIC, ICTP, Italy
I. TIMROV, EPFL, Switzerland
A. URBAN, Columbia University, USA
R. WENTZCOVICH, Columbia University, USA
H. ZHUANG, Arizona State University, USA

Call for Contributed Abstracts: In the application form, all applicants are requested to submit a brief abstract for a poster presentation. A limited number of contributed abstracts will be selected for the poster session.

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 Booklet with poster abstracts Final list of participants Group photo Poster

7th African School on Electronic Structure Methods and Applications - ASESMA 2023 | (smr 3847)

Go to day

Monday, 12 June 2023
- 08:30 - 17:30
  - 08:30 Registration formalities 30'
  - 09:00 Welcome and Introduction 1h0'
    
    Material: Slides
  - 10:00 Coffee Break 30'
  - 10:30 Crystals, Bloch Theorem 1h0'
    
    Speaker: Shobhana NARASIMHAN (JNCASR Bengaluru, India)
  - 11:30 Band structure, questions 1h0'
    
    Speaker: Shobhana NARASIMHAN (JNCASR Bengaluru, India)
  - 12:30 Lunch Break 1h30'
  - 14:00 Computer Lab Linux, Xmgrace, Xcrysden, etc. 3h30'
    
    Speaker: Ryo MAEZONO (JAIST, Japan), Abdul GHAFFAR (JAIST, Japan) Tomohiro ICHIBA (JAIST, Japan) & mentors/tutors
- 19:00 - 20:00 Evening session
  - 19:00 Informal discussions 1h0'

Tuesday, 13 June 2023

08:30 - 17:30

08:30 Overview of DFT 50'

Speaker:	Richard McFadden MARTIN (Stanford University)
Material:	Slides

09:20 Kohn-Sham equations 50'

Speaker:	Ryo MAEZONO (JAIST, Japan)
Material:	Slides

10:10 Coffee Break 30'

10:40 Exchange and correlation functionals 50'

Speaker:	Andrea MARINI (CNR, Italy)
Material:	Slides

11:30 Plane waves, k-point sampling Eqs 50'

Speaker:	Matteo GATTI (Ecole Polytechnique Laboratoire des Solides Irradies LSI, France)
Material:	Slides

12:20 Lunch Break 1h40'

14:00 Computer Lab Intro to QE - Total energy, k-pts, cutoff 3h30'

Speaker:

Alberto CARTA (ETH Zurich), Iurii TIMROV (Ecole Polytechnique Federale de Lausanne, Switzerland), Abishek ADAK (ICTP, Italy) & mentors/tutors

19:00 - 20:00 Evening Session
- 19:00 Ethics in science: the dilemma game 1h0'
  
  Speaker: Shobhana NARASIMHAN (JNCASR Bengaluru, India)

Wednesday, 14 June 2023

08:30 - 17:30

08:30 Metals and smearing techniques 1h40'

Speaker: Ryo MAEZONO (JAIST, Japan)
10:10 Coffee Break 30'

10:40 Pseudopotentials 50'

Speaker:	Nithaya CHETTY (University of the Witwatersrand, South Africa)
Material:	Slides

11:30 Forces, relaxation 50'

Speaker:	Andre SCHLEIFE (UIUC, USA)
Material:	Slides

12:20 Lunch Break 1h40'

14:00 Computer Lab Band structure metals/insulators 3h30'

Speaker:

Stephane KENMOE (Duisberg Essen University, Germany), George Simiyu Simiyu MANYALI (Kaimosi Friends University, Kenya) & mentors/tutors

19:00 - 20:00 Evening session
- 19:00 Crosswords competition 1h0'
  
  Speaker: Shobhana NARASIMHAN (JNCASR Bengaluru, India)

Thursday, 15 June 2023

08:30 - 17:30

08:30 Magnetism 1h45'

Speaker: Natasa STOJIC (ICTP)
10:15 Coffee Break 30'

10:45 Advanced Functionals 1h45'

Speaker:	Iurii TIMROV (Ecole Polytechnique Federale de Lausanne, Switzerland)
Material:	Slides

12:30 Lunch Break 1h30'

14:00 Computer Lab Advanced functionals 3h30'

Speaker:

Iurii TIMROV (Ecole Polytechnique Federale de Lausanne, Switzerland), Alberto CARTA (ETH Zurich), Musa Alnour Musa HUSSIEN (University of Kwazulu-Natal, South Africa) & mentors/tutors

19:00 - 20:00 Evening session
- 19:00 Establishing a research programme in Africa: the EAIFR 1h0'
  
  Speaker: Omololu AKIN-OJO (ICTP EAIFR, Rwanda)

Friday, 16 June 2023

08:30 - 17:30

08:30 Atomic vibrations, Phonons 1h45'

Speaker: Cyrus Eduard DREYER (Stony Brook University, USA)
10:15 Coffee Break 30'
10:45 Open discussion session 1h0'
11:45 Machine learning in materials science 1h0'

Speaker: Alexander URBAN (Columbia University, USA)
12:45 Lunch Break 1h15'

14:00 Computer Lab Phonons in Quantum Espresso 3h30'

Speaker:

Gebremedhn Gebreyesus HAGOSS (University of Ghana) Ezekiel OYENIYI (The Department of Physics, University of Ibadan), George Simiyu Simiyu MANYALI (Kaimosi Friends University, Kenya) & mentors/tutors

19:00 - 20:00 Evening Session
- 19:00 Richard Martin and the foundation of ASESMA 1h0'
  
  Speaker: Nithaya CHETTY (University of the Witwatersrand, South Africa)

Monday, 19 June 2023

08:30 - 17:30

08:30 Special topic seminar 1h0'

Speaker:	Andre SCHLEIFE (UIUC, USA)
Material:	Slides

09:30 Special topic seminar 1h0'

Speaker:	Matteo GATTI (Ecole Polytechnique Laboratoire des Solides Irradies LSI, France)
Material:	Slides

10:30 Coffee Break 30'

11:00 Molecular dynamics 1h30'

Speaker:

Sara BONELLA (Centre Européen de Calcul Atomique et Moléculaire Ecole Polytechnique Fédérale Lausanne, Switzerland)

12:30 Lunch Break 1h30'

14:00 MD Tutorial 3h30'

Speaker:

Taylor James BAIRD (École Polytechnique Fédérale de Lausanne, France), Stephane KENMOE (Duisberg Essen University, Germany), James Simiyu SIFUNA (The Catholic University of Eastern Africa, Department of Natural Science, Kenya) & mentors/tutors

19:00 - 20:00 Evening Session
- 19:00 Atomistic simulations in geophysics 1h0'
  
  Speaker: Renata Maria Mattosinho WENTZCOVITCH (Columbia University, USA)

Tuesday, 20 June 2023

08:30 - 17:30

08:30 Special topic lecture 1h0'

Speaker:	Andrea MARINI (CNR, Italy)
Material:	Slides

09:30 Special topic lecture 1h0'

Speaker:	Michele PAVANELLO (Rutgers University, USA)
Material:	Slides

10:30 Coffee Break 30'

11:00 Project presentations 1h30'

Speaker:

Richard McFadden MARTIN (Stanford University), Sara BONELLA (Centre Européen de Calcul Atomique et Moléculaire Ecole Polytechnique Fédérale Lausanne, Switzerland), Mark Earl CASIDA (University of Grenoble, France), Cyrus Eduard DREYER (Stony Brook University, USA), Matteo GATTI (Ecole Polytechnique Laboratoire des Solides Irradies LSI, France), Francisco Javier JUNQUERA QUINTANA (Universidad de Cantabria, Spain) Andrea MARINI (CNR, Italy), Michele PAVANELLO (Rutgers University, USA) Shobhana NARASIMHAN (JNCASR Bengaluru, India), Alexander URBAN (Columbia University, USA), Houlong ZHUANG ( Arizona State University, USA)

12:30 Lunch Break 1h30'

14:00 Project presentations 1h0'

Speaker:

Richard McFadden MARTIN (Stanford University, USA), Sara BONELLA (Centre Européen de Calcul Atomique et Moléculaire Ecole Polytechnique Fédérale Lausanne, Switzerland), Mark Earl CASIDA (University of Grenoble, France), Cyrus Eduard DREYER (Stony Brook University, USA), Matteo GATTI (Ecole Polytechnique Laboratoire des Solides Irradies LSI, France), Francisco Javier JUNQUERA QUINTANA (Universidad de Cantabria, Spain) Andrea MARINI (CNR, Italy), Michele PAVANELLO (Rutgers University, USA) Shobhana NARASIMHAN (JNCASR Bengaluru, India), Alexander URBAN (Columbia University, USA), Houlong ZHUANG ( Arizona State University, USA)

15:00 Poster Session 2h30'

19:00 - 20:00 Evening Session
- 19:00 How to write a scientific paper 1h0'
  
  Speaker: Matteo RINI (APS, USA)

Wednesday, 21 June 2023

08:30 - 18:30

08:30 Special topic lecture 1h0'

Speaker: Houlong ZHUANG (Arizona State University, USA)

09:30 Special topic lecture 1h0'

Speaker:	Sara BONELLA (Centre Européen de Calcul Atomique et Moléculaire Ecole Polytechnique Fédérale Lausanne, Switzerland)
Material:	Slides

10:30 Coffee Break 30'
11:00 Projects 1h30'
12:30 Lunch break 1h30'

14:00 Special topic seminar 1h0'

Speaker:	Mark Earl CASIDA (University of Grenoble, France)
Material:	Slides

15:00 Projects 3h30'

19:00 - 20:00 Evening Session
- 19:00 How to give a scientific talk 1h0'
  
  Speaker: Matteo RINI (APS, USA)

Thursday, 22 June 2023
- 08:30 - 17:30
  - 08:30 Projects 1h0'
  - 09:30 Projects 45'
  - 10:15 Coffee Break 30'
  - 10:45 Projects 1h45'
  - 12:30 Lunch Break 1h30'
  - 14:00 Projects 3h30'
- 19:00 - 20:00 Evening Session
  - 19:00 Awards 1h0'
Friday, 23 June 2023
- 08:30 - 17:30
  - 08:30 Special topic lecture 1h0'
    
    Speaker: Alexander URBAN (Columbia University, USA)
  - 09:30 Special topic lecture 1h0'
    
    Speaker: Renata Maria Mattosinho WENTZCOVITCH (Columbia University, USA)
  - 10:30 Coffee Break 30'
  - 11:00 Projects 1h30'
  - 12:30 Lunch Break 1h30'
  - 14:00 Project reports and closing session 3h30'