● 課程說明/目標/特色(Course Aim/Feature/Desc<x>ription)
<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。
<br>
<br>* 學生背景要求︰
<br>建議修過近代物理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
<br>
<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-
<br>Second-
<br>Edition/Lee/p/book/9781498749732&#160;
<br>
<br>Computational Approaches to Energy Materials Richard Catlow, Alexey Sokol, Aron 
<br>Walsh
<br>
<br>
<br>● 教學方式(Teaching Method)
<br>PPT Slides + Discussion + Presentation
<br>
<br>
<br>● 教學進度(Syllabus)
<br>[Lectures]
<br>Ch 0. The power and applications by using first-principles (DFT) calculations
<br>Ch 1. Density Functional Theory
<br>Ch 2. DFT Calculations for Simple Solids
<br>Ch 3. Nuts and Bolts (基本卻是重要的組成部份) of DFT Calculations  
<br>Ch 4. DFT Calculations for Surfaces of Solids
<br>Ch 10. Accuracy and Methods beyond Standard Calculations
<br>Ch 8. Electronic Structure and Magnetic Properties
<br>Ch 6. Calculating Rates of Chemical Processes Using Transition State Theory
<br>Ch 9. Ab Initio Molecular Dynamics
<br>Case Studies
<br>
<br>[Practicing VASP code]
<br>Basic concepts of Unix/Linux/VASP (practices)
<br>
<br>
<br>● Evaluation
<br>Quiz
<br>Exam
<br>Presentation
<br>
<br>