Research Abstract
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 unprecedent physical insights to guide search and design of new materials and devises with properties desired. Prof. Wu has been developing and applying methods and codes for theoretical studies of verious materials properties such as magnetic anisotropy, magneto-optical properties, magnetostriction, linear and non-linear optics, transport across interfaces and multilayers, mechanical cohesion of grain boundaries and catalytic behavior of metal/oxide surfaces.