Course overview
This course provides an introduction to modelling and simulation of materials, covering force-field based atomistic and molecular simulation, and first principle calculation based on quantum mechanics. Students will learn how to use computation as new tools to predict functional material properties. Students will also learn how to design materials and structures from the bottom up - to make lighter, stronger, more efficient, and less expensive materials. In this subject, students will get hands-on training in both the fundamentals and applications of these exciting new methods to key engineering problems, such as energy, optical, and quantum.
Course learning outcomes
- Demonstrate knowledge of theories for computation, such as force field methods and quantum mechanics
- Demonstrate knowledge of modern computation techniques for materials engineering
- Understand the capability and limitation of computation techniques for materials engineering
- Understand the architecture of high-performance-computing (HPC) facilities
- Apply computation techniques to model specific chemical and physical properties of materials for energy, optical, or quantum applications
- Apply basic scripting to facilitate and accelerate the modelling of materials