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A Workshop on "Introduction to Atomistic Computation" was organized by the Center of Research Excellence in Nanotechnology (CENT) from November 1st to 17th, 2020. The workshop was offered to 22 graduate and post-graduate participants from different regions of the Kingdom of Saudi Arabia. It was prepared, planned and delivered by Dr. Muhammad Ali and Dr. Saad Alqahtani under the supervision and support of Prof. Zain Hassan Yamani. It was delivered intensively in 7 sessions (2 hours per session and 3 sessions per week). Initially, an ice-break session was delivered on October 27th, 2020 by Prof. Yamani to illustrate some flavor of computation and ensure the technical readiness of the participants. Also, a closing session was organized on November 17th, 2020 where Prof. Yamani presented a summary of the expected acquired skills and discussed the feedback given by the participants. In addition, Dr. Ali and Dr. Alqahtani demonstrated the importance of computation in various research disciplines, such as nanostructured chemical sensors, novel nano-scale electronic devices, non-toxic thin film solar cells, etc.  A follow-up session was also opened for the participants to address their queries about atomistic computation on November 26th, 2020


In this workshop, the fundamental computational theory along with numerical and programming methods were conveyed in order to understand and predict materials' properties. During the workshop, the following topics were covered: a) basic quantum mechanics and Schrodinger wave equation; b) particle in a box and multi-electrons problems; c) Born-Oppenheimer and Hartree-Fock approximations; and d) density functional theory (DFT). In addition, the participants had the opportunity to learn some basic Python scripting for performing some related numerical methods, numerical solution of Schrodinger equation for 1D & 3D particle in a box, and numerical solution of Kohn-Sham equation using self-consistent field procedures. Moreover, training sessions were delivered on designing materials' structure and atomistic calculation using VESTA and open-source Quantum Espresso (QE) simulation package, respectively. Several examples of designing bulk crystal systems and nanostructures were illustrated using VESTA. Also, the QE was employed to study the structural and electronic properties of graphite in the framework of density functional theory. At the end of the workshop, we expect that the participants are able to read papers that report about DFT results, and make basic calculations using an open source DFT code.