● 課程說明/目標/特色(Course Aim/Feature/Desc<x>ription)
<br>破除學生認為理論計算是枯燥乏味之謬思；引起對理論計算之興趣；
<br>以第一原理計算為主，重點在介紹密度泛函理論及讓學生對不同尺度理論計算應用有基本的認識及
<br>其重要性與如何計算材料相關物理化學性質等。
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<br>* 學生背景要求︰
<br>要至少曾經修過近代物理or/and固態物理or對薛丁格方程式有一定程度的了解
<br>
<br>● 指定用書(Text Books)
<br>Density Functional Theory: A Practical Introduction David S. Sholl; Janice A. 
<br>Steckel
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<br>
<br>● References
<br>Materials Modelling using Density Functional Theory: Properties and Predictions&#160;
<br>by&#160;Feliciano Giustino&#160;(Author)
<br>https://www.amazon.com/Materials-Modelling-Density-Functional-
<br>Theory/dp/0199662444&#160;&#160;&#160;&#160;
<br>
<br>Computational Materials Science
<br>An Introduction, Second Edition
<br>By&#160;&#160;June Gunn Lee
<br>https://www.routledge.com/Computational-Materials-Science-An-Introduction-Second-
<br>Edition/Lee/p/book/9781498749732&#160;
<br>
<br>Computational Approaches to Energy Materials Richard Catlow, Alexey Sokol, Aron 
<br>Walsh
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<br>
<br>● 教學方式(Teaching Method)
<br>PPT Slides + Discussion + Presentation
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<br>
<br>● 教學進度(Syllabus)
<br>[Lectures]
<br>Materials modeling and simulation and their applications
<br>Quantum mechanics
<br>Electronic structure theory
<br>Density functional theory (DFT) followed by textbook
<br>
<br>Case Studies
<br>
<br>Basic concepts of Unix/Linux/VASP (practices)
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<br>
<br>● Evaluation
<br>Exam
<br>Presentation
<br>
<br>