Condensed Matter and Materials Physics(DCMMP)
Physique de la matière condensée et des matériaux (DPMCM)
Michel CÔTÉ
Université de Montréal
Virtual experiments: applications of density functional theory on large-scale computational facilities
The recent installations of high performance computational facilities have greatly affected the way we do scientific research. Whereas before, we were restricted to the experimental way, or the theoretical pen-and-paper way, these installations have permitted the event of the third way of theory/simulations that may be called: virtual experiments. Condensed matter has from the beginning adopted this new paradigm. And yet, the availability of this increased computational power would not have an important impact if it had not been accompanied by the development of theoretical methods. In this respect, the development of density functional theory was crucial to study condensed matter systems. This first-principles approach is an ideal tool to study new materials and it can also be used to make prediction on systems that have not been synthesised yet. In this presentation, the results of calculations based on density functional theory that were obtained with the facilities of the Réseau québécois de calcul de haute performance (RQCHP) will be presented. I will review the results on the now technological important GaAsN semiconductor where our calculations give us a microscopic picture of this system which permitted us to understand the experimental observations. I will also highlight the results on novel material that combine C60 and hybrid compound, an exercise in the design of a novel material. The challenges in the implementations of this method to the large-scale computation facilities presently available in Canada will also be discussed.