Development of electronic structure methods for novel applications

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In its beginning, research in Physics was either an experimental or a theoretical endeavour. With the advent of High Performance Computing, a third way is now offered to us that can assist both experiment and theory efforts. ***This research proposal has for main theme the use and development of electronic structure methods to study novel materials. The principal research tools employed are the computational methods based on density functional theory (DFT), the GW approach and the correlated method based on the dynamical mean-field theory. These are first-principle techniques that allow to make predictions of the electronic and structural properties of the systems studied since no external parameters are required. These methods are in continuous development to extend their range of applicabilities. The goal is to describe accurately the properties of systems where these approaches were not used before. I will describe a few projects that will be studied during the course of this research program, and I will point out the challenges in each case.******One of the main focus of my research group is the accurate calculations of the electron-phonon coupling. In particular, it is now known that density-functional theory by itself is not sufficient to describe the electronic properties of most correlated systems. Methods such as the dynamical mean-field theory (DMFT) are necessary for the treatment of the electronic structure of these systems. What has not yet been fully examined is the impact of such approaches on the electron-phonon coupling. In order to assess the effect of the DMFT method on the electron-phonon coupling we will consider if it could explain the kink structure observed in the electronic dispersion of the high-Tc. Another property where a better treatment is likely to help in the interpretation is in the calculations of effective masses obtained in the quantum oscillations of the de Haas - van Alphen experiments. ******Another topic of present interest in my research activities concerns energy, more specifically the storage of energy with the help of batteries. We will consider battery systems that use organic materials which potential for specific applications has not yet been fully explored.***Lastly, we will continue our ongoing investigation of nanomaterials like graphene and carbon nanotubes. More specifically, through collaboration with our experimental partners who demonstrated the abilities to synthesize phosphorene, we intend to study the electronic properties of such systems to help in the development of this technology and its future applications.***At the end of this project, we will have developed better tools to understand material science which will facilitate our discovery process.**