With the developing of science and technology, the properties of materials are playing key roles for various new technologies. Improving current materials and exploring new materials are becoming major research approach in the physics, materials, and chemistry fields. Understanding the origin of performance of materials from the electronic structure level is key for further improving performance of materials and exploring new materials. Computational materials science focus on the connection between crystal structure and performance and exploring the key factors for determining the performance of materials, which can give theoretical suggestions for improving performance of materials. Our institute will focus on exploring the relation between performance and microstructure of materials, and predict new functional materials.

     After ten years construction, Institute for Computational Materials Science established the research branches including thermoelectric materials, surface structure prediction, and photocatalytic. We have a good cooperation with the groups in Russia, Hong Kong, USA, and Australia et al. There are one Distinguished Professor of Henan Province, three Huanghe Scholars, one Xiangjiang Scholar, and six associate professors in this institute. The research works of this institute are supported by NSFC et al. We have published more than fifty papers within last five years. One PHD dissertation have obtained The Excellent Dissertation of Henan Province. We also teach the lessons of Solid State Physics, Atomic Physics et al.