With the ever-increasing needs for novel advanced materials in fields such as electronics, clean energy, and aerospace, it is currently necessary to combine the experiments, theory, and computational modeling to address the great challenges in materials science. This course is designed for undergraduate and graduate students with knowledge of materials science or solid-state physics. It will introduce the fundamental theories and applications of three major methods used in Computational Materials Science: the Density Functional Theory, Molecular Dynamics, and Many-body Quantum Theory. Students will be given opportunities to learn the cutting-edge software and hands-on practices to experience the applications of these methods in the study of semiconductor electronics, solar cells, ion transport, and so forth.