| Description
| The main purpose of the course is to understand “why to do” and “how to do” researches in materials science by using computer simulations. The background theory of quantum chemistry, solid-state physics and density functional theory (DFT) will be briefly introduced. The common tasks of materials simulations, including structural optimizations, electronic properties, optical properties, mechanical properties, etc., will be then demonstrated and employed. Basic commands of Python will also be introduced in doing data processing for analyses. Students will learn about basic principles, workflows and practices of materials simulations, being capable to evaluate materials’ issues from theoretical and microscopic viewpoints.
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