Density functional theory studies of materials

Ruqian Wu

Department of Physics & Astronomy, University of California


The development of density functional theory and software packages allows reliable simulations of various material systems, from nanojunctions to topological insulators. In this talk, I will review our recent progresses in studies of 1) sensing properties of nanowires; 2) spintronic and topotronic properties of graphene and topological insulators; and 3) catalytic properties of small entities down to a single atom. The purpose of this general talk is to elucidate the usefulness of theoretical simulations on supercomputers for the establishments of new science and predictions of new materials and properties.