Density Functional Studies of Physical Properties of Novel Materials

   State-of-the-art first principles 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. In the new age of information technology and novel man-made materials, computational simulations based on quantum mechanical equations can provide unprecedented physical insights to guide search and design of new materials and devices with properties desired. Members of our group are working on several research directions. We have established long-term active collaborations with many leading experimental groups.