計算材料科學

臺北科技大學 114-2 學期課程，課號 357096。

課程大綱

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.

課程進度

The following topics would be included: 1. Introduction of quantum chemistry 2. Introduction of solid state physics 3. Background theory of the materials simulation 4. Geometry optimization 5. Electronic property 6. Mechanical property 7. Molecular dynamics (optional)

評量方式

50% Final exam 50% Report

教材

【遵守智慧財產權觀念，請使用正版教科書，不得使用非法影印教科書】 使用外文原文書：是 No formal reference book. Follow the slides and demonstrations in class.