In the practical sessions of Workshop 1 (Challenges and opportunities in the electronic properties of two-dimensional materials: when theory meets experiment), the participants will use state-of-the-art computational methods to study the physical and chemical properties of two-dimensional materials. One of the most powerful tools, for its predictive capabilities is the density functional theory (DFT). DFT is successful in shedding light into experimental findings as well as predicting new materials. Other electronic structure tools that go beyond DFT have also been developed to overcome some of the DFT shortcomings.
The participants will work in small task groups and perform hands-on training session employing the Quantum ESPRESSO (www.quantum-espresso.org) software, that is freely available to any user, to explore electronic, structural, optical and vibrational quantities of characteristic layered materials via the density functional theory. The Participants will acquire knowledge of how to work with a modern electronic structure code, and how to extract physical quantities from the outputs. At the end of the sessions the participants will have an opportunity to report their findings in small summary presentations and gather comments and suggestions.
Some of the materials that will be studied include graphene, graphane, silicene, phosphorene and transition metal dichalcogenides. Of particular interest to the conference the targeted properties are the electronic band structure and optical spectra.
– Dr. Ari Paavo Seitsonen, Research Engineer at École Normale Supérieure, Paris, France.
– Prof. Abdelkader Kara, University of Central Florida, USA.
– Dr. Omar Mounkachi, Faculty of Science, Mohammed V University, Rabat, Morocco.
2 x an hour and a half: From 6:30 pm on December 05-06, 2018.