Abstract: Innovative education is essential for cultivating highly skilled innovative talents. Integrating cutting-edge scientific research findings and methodologies into classroom teaching can offer students a more comprehensive, practical, and forward-looking educational experience. This experimental design encompasses the steps of constructing crystal structure models, optimizing crystal structures, calculating band structures, and catalyzing compound decomposition in computational materials science. It aims to help students grasp the fundamental principles, processes, and analytical methods of first principles calculations, connect theory with practical engineering problems, and nurture their ability to employ modern engineering tools and novel technologies to identify, analyze, and resolve intricate engineering problems.

Key words: First principles calculations, Computational materials science, Materials science experiments, Computational simulation software