Applications of Density Functional Theory

Ruqian Yu

Department of Physics

University of California, Irvine


State-of-the-art ab initio density functional electronic structure calculations have achieved great success in many exciting fields in both explaining existing phenomena and, more importantly, in predicting the properties of new systems. We have developed and applied the full potentials linearized augmented plane wave (FLAPW) method to investigate structural, electronic/chemical, magnetic, mechanical and optical properties of novel materials. For magnetism, our research in the last several years was focused on effects of spin-orbit coupling. I will present results of selected systems/properties.