CSESE School Reports
ETHIOPIAN SCHOOL ON ELECTRONIC STRUCTURE METHODS AND APPLICATIONS FOR EMERGING ENERGY TECHNOLOGIES
Photo at Addis Ababa University CNCS, Smart Computational Lab
Highly concentrated participants in one of the in-depth tutorial sessions.
The Ethiopian School on Electronic Structure Methods and Applications was held on November 24 – December 2, 2021, at the College of Natural and Computational Sciences, Addis Ababa University, Addis Ababa, Ethiopia. The school covered the fundamentals and hands-on training on advanced and widely used computational methods (i.e., Density Functional Theory, Molecular Dynamics, and Machine/Deep Learning tools). The school brings senior and junior scientists in the field from various universities and research institutes in Ethiopia to share ideas, experiences, and disseminate knowledge and skills in the field. It substantially helps junior researchers in several universities in Ethiopia, who are employing the aforementioned advanced computational materials science tools for studying materials properties at different timescales in their thesis research work. Thus, more than 60 participants, graduate students and early-career Ph.D. holders, from over 20 Ethiopian universities are selected to attend the school. The school gathered together experts in advanced computational methods and electrochemical energy system applications. Senior researchers Dr. Omololu Akin-Ojo (Rwanda), Dr. Iurii Timrov (Switzerland), Dr. Kingsley Obodo (South Africa), and Dr. Anne Etindele (Cameroon) from abroad all gave talks and actively engaged in the hands-on. The hands-on covered are fundamental to advanced electronic structure topics relevant to materials science. Lectures include the basics of DFT from the Hamiltonian to density functional theory (DFT), an introduction to classical molecular dynamics (MD), ab-initio molecular dynamics, and machine/deep learning tools ML/DL). Following lectures by senior researchers, the hands-on tutorial on the implementation of DFT on solid states was assisted by mentors who have prior experience with the DFT and MD as well as machine/deep learning tutorials inside a smart computational laboratory. In addition to the aforementioned resource persons, around 15 mentors from various universities across the country took part in the hands-on. The quantum espresso (QE) and Grid-spacing projector augmented wave (GPAW) package were used for tutorials on the DFT calculations and the CP2K simulation package was used for the classical molecular dynamics simulations.
The hands-on was conducted using the Ethernet high-performance cluster facility owned by the Ethiopian Ministry of Education. Participants were given the opportunity to get computational facility access during school and beyond. The school was hybrid, it was conducted both virtual and in-person.
Interestingly, the Computational Sciences and Engineering Society of Ethiopia (CSESE) was also officially established following the 10-day intensive Ethiopian school on electronic structure methods. Right away, the society’s first annual congress was held in the presence of more than 80 members and invited guests in which more than 20 selected papers were presented. CSESE was founded to promote and foster computational science and engineering education, research, and industrial practice in Ethiopia. The society will host and coordinate national and regional conferences/workshops/schools in Ethiopia to help junior researchers in the field. The annual congress involved all participants of the Ethiopian school on electronic structure methods and applications as founding members.
Click here to see the list of participants , organizers, and school schedules
Selected Photos
Conclusions and prospects
This school was extremely successful in all areas, including lectures, and hands-on. The number of applicants significantly exceeded our expectations; but, due to financial limits, we selected 69 participants. All resource personnel did an outstanding job of planning and presenting carefully designed lectures and tutorials. Participants eagerly expressed their determination to make this school as successful as it could be. This school would not have been feasible without the support of Psi-K funding, ICTP, and Addis Ababa University.
Considering the favorable responses from both participants and presenters, a similar school will be offered on an annual basis. We will endeavor to accommodate a larger number of participants (both virtual and in-person) in future similar events and address more advanced materials science topics relevant to training participants.