Novel materials are the key to new technologies. Increasingly technologies are becoming materials limited, so it is essential to discover materials with enhanced properties for new industries to develop. Considering the advances in computational methods and computer hardware over the last few years, it is not surprising that modeling is playing an ever increasing role in the search for new materials. The materials specific theory, especially computational theory, is being used to understand the properties of novel materials in microscopic terms, and the understanding thus gained has often proved of great benefit in optimization of materials and the search for new materials. It is the goal of our group to carry out research with the above motivation.