This course involves the design of materials from computational methods. Some popular simulations methods in the materials science will be provided. In this course, the students will understand the theory and mechanisms governing the various applications for designing materials and tailoring the properties to meet the needs.

CILO-1: Students will be able to use ideas of classical and quantum simulations to design materials for energy storage and catalysis. CILO-2: Students will be able to identify and modulate specific properties such as band gap and mobility for optoelectronics applications. CILO-3: Students will be able to use quantum-mechanical methods to simulate materials for chemical catalysis, by using thermodynamics principles taught in the course. CILO-4: Students will be able to use VASP/QE software to conduct researches for advanced materials for nanoelectronics study. CILO-5: Students will be able to adopt the state-of-art artificial intelligence for screening new materials.