Studies mainly focus on effective and economical computation- and data-driven tools, discoveries and composition-structure-property elaborations of high-performance structural alloys and novel quantum materials in combination with advanced tools of high-throughput computation, big data, and machine learning as well as artificial intelligence. In particular, we emphasize the importance of the computation-guided experimental verifications. The mission is to solve the crucial issues of multiscale computational design of high-performance materials and to advance the frontier of Computational Materials Science.
Atomistic computational design and methodologies
CHEN Xingqiu PRINCIPAL INVESTIGATOR