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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.