6th African School on Electronic Structure Methods and Applications (ASESMA-2021)

Description

A final version of the ongoing ASESMA 2021 programme is online

* * * School-related material is available from the online programme * * *

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The African School series on Electronic Structure Methods and Applications (ASESMA) is planned on a biennial basis since 2010. Previous schools were held in Cape Town, South Africa (2010), Eldoret, Kenya (2012), Johannesburg, South Africa (2015), Accra, Ghana (2016), and Addis Ababa, Ethiopia (2018).

In 2021, ASESMA will be held as an ICTP Virtual school.

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

The School will cover introductory concepts such as: electronic structure theory, density functional theory and functionals, phonons, magnetism, enhanced sampling methods in molecular dynamics, ab-initio molecular dynamics, etc.

It will also cover more advanced topics and applications of these methods to the structural, mechanical and optical properties of materials, and to the properties of biological systems.

The School will include hands-on tutorial sessions based on public license codes (including, but not limited to, the "Quantum Espresso" package).

During the second week students will be asked to split up in teams and work on specific projects under the guidance of the lecturers and mentors.

LIST OF LECTURERS

George Amolo, The Technical University of Kenya
Michele Ceriotti, EPFL Lausanne, Switzerland
Matteo Gatti, Ecole Polytechnique ETSF Palaiseau, France
Javier Junquera, Universidad de Cantabria, Santander, Spain
Ryo Maezono, JAIST, Japan
Neepa Maitra, Rutgers University, Newark, USA
Nisha Mammen, JYU University of Jyväskylä, Finland
Andrea Marini, Istituto di Struttura della Materia, CNR, Italy
Giacomo Melani, UZH University of Zürich, Switzerland
Lucia Reining, Ecole Polytechnique ETSF Palaiseau, France
Ram Seshadri, University of California at Santa Barbara, USA
Natasa Stojic, ICTP Trieste, Italy
Carsten Ullrich, University of Missouri, Columbia, USA

* * *

Material

Final list of participants Poster Poster abstracts booklet group photo

6th African School on Electronic Structure Methods and Applications (ASESMA-2021) | (smr 3578)

Go to day

Monday, 31 May 2021

13:30 - 19:00 WEEK 1, DAY 1

13:30 Welcome remarks and introduction 30'

Speakers: O. Akin-Ojo (EAIFR Rwanda), N. Seriani (ICTP Italy)

14:00 Crystals, Bloch theorem 1h0'

Speaker:	S. Narasimhan (JNCASR Bangalore, India)
Material:	Video

15:00 Break 15'

15:15 Band structure 1h0'

Speaker:	S. Narasimhan (JNCASR Bangalore, India)
Material:	Video

16:15 Break 15'
16:30 Open discussion 1h0'
17:30 Break 30'

18:00 An overview of DFT 1h0'

Speaker:	R. Martin (Stanford University, USA)
Material:	Video

Tuesday, 1 June 2021

11:00 - 17:30 WEEK 1, DAY 2

11:00 Kohn-Sham equations 1h0'

Speaker:	R. Maezono (JAIST, Japan)
Material:	Video

12:00 Lunch break 2h0'

14:00 Exchange and correlation functionals I 1h0'

Speaker:	G. Amolo (The Technical University of Kenya)
Material:	Slides

15:00 Break 15'
15:15 Computer laboratory: Linux, Xmgrace, Xcrysden 1h0'

Speaker: Mentors
16:15 Break 15'
16:30 Computer laboratory: Linux, Xmgrace, Xcrysden 1h0'

Speaker: Mentors

Wednesday, 2 June 2021

14:00 - 19:00 WEEK 1, DAY 3

14:00 Exchange and correlation functionals II 1h0'

Speaker:	C. Ullrich (University of Missouri, Columbia, USA)
Material:	Slides Video

15:00 Break 15'
15:15 QE tutorial 1: Intro to QE; total energy, k-points, cutoff 1h0'

Speaker: Mentors
16:15 Break 15'
16:30 QE tutorial 1: Intro to QE; total energy, k-points, cutoff 1h0'

Speaker: Mentors
17:30 Break 30'
18:00 Open discussion 1h0'

Thursday, 3 June 2021

14:00 - 19:00 WEEK 1, DAY 4

14:00 Metals, k-points, smearing 1h0'

Speaker:	O. Akin-Ojo (EAIFR Rwanda)
Material:	Video

15:00 Break 15'
15:15 QE tutorial 2: metals and insulators 1h0'

Speaker: Mentors
16:15 Break 15'
16:30 QE tutorial 2: metals and insulators 1h0'

Speaker: Mentors
17:30 Break 30'

18:00 How to give a scientific talk 1h0'

Speaker:	S. Griffin (LBNL, USA)
Material:	Video

Friday, 4 June 2021

14:00 - 17:30 WEEK 1, DAY 5

14:00 Magnetism 1h0'

Speaker: N. Stojic (ICTP Italy)
15:00 Break 15'

15:15 Scientific ethics 1h0'

Speakers:

S. Narasimhan (JNCASR Bangalore, India), R. Seshadri (UC Santa Barbara, USA), N.M. Mammen (University of Jyväskylä, Finland)

16:15 Break 15'
16:30 Open discussion 1h0'

Monday, 7 June 2021

14:00 - 18:00 WEEK 2, DAY 1

14:00 Hands-on (extra) 1h0'
15:00 Break 15'

15:15 Phonons 1h0'

Speaker:	G. Melani (University of Zürich, Switzerland)
Material:	Slides Video

16:15 Break 15'
16:30 Poster Parade 1h0'
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1-minute poster presentation
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Tuesday, 8 June 2021

14:00 - 19:00 WEEK 2, DAY 2

14:00 Forces and molecular dynamics 1h0'

Speaker:	G. Melani (University of Zürich, Switzerland)
Material:	Slides Video

15:00 Break 15'
15:15 Open discussion 1h0'
16:15 Break 15'
16:30 Poster Session 2h30'

Material: BOOK OF POSTER ABSTRACTS

Wednesday, 9 June 2021

14:00 - 19:15 WEEK 2, DAY 3

14:00 Localized basis sets 1h0'

Speaker:	J. Junquera (Universidad de Cantabria, Spain)
Material:	Slides Video

15:00 Break 15'
15:15 QE tutorial 3: phonons 1h0'
16:15 Break 15'
16:30 QE tutorial 3: phonons 1h0'
17:30 Break 45'

18:15 Women in science 1h0'

Speaker:	S. Griffin (LBNL, USA)
Material:	Video

Thursday, 10 June 2021

14:00 - 19:00 WEEK 2, DAY 4

14:00 Introduction to machine learning 1h0'

Speaker:	M. Ceriotti (EPFL Lausanne, Switzerland)
Material:	Slides Video

15:00 Break 15'
15:15 QE tutorial 4 1h0'
16:15 Break 15'
16:30 QE tutorial 4 1h0'
17:30 Break 30'

18:00 Introduction to SIESTA 1h0'

Speaker:	J. Junquera (Universidad de Cantabria, Spain)
Material:	Slides Video

Friday, 11 June 2021

14:00 - 19:00 WEEK 2, DAY 5

14:00 Introduction to TD-DFT 1h0'

Speaker:	N. Maitra (Rutgers University, Newark, USA)
Material:	Slides Video

15:00 Break 15'

15:15 Introduction to many-body theory 1h0'

Speakers:	L. Reining (Ecole Polytechnique Palaiseau, France), M. Gatti (Ecole Polytechnique Palaiseau, France), A. Marini (ISM CNR, Italy)
Material:	Slides Video

16:15 Break 15'
16:30 Open discussion 1h0'
17:30 Break 30'
18:00 Closing remarks 1h0'