● 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使用VASP軟體實際建造模型與計算其材料相關物理
<br>化學性質。
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<br>● 指定用書(Text Books)
<br>N/A
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<br>● References
<br>https://www.vasp.at/index.php/documentation
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<br>● 教學方式(Teaching Method)
<br>Half of the lessons will be delivered in a lecture hall and the other half 
<br>will be held in a computer lab.
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<br>● 教學進度(Syllabus)
<br>[Lectures]
<br>Materials modeling and simulation
<br>Quantum mechanics
<br>Electronic structure theory
<br>Density functional theory (DFT)
<br>Dispersion correlation
<br>Hubbard U parameters
<br>DFT models for H and He atoms
<br>Models for crystals
<br>Models for surfaces and 2-D materials
<br>Density of state (DOS)
<br>Theory of the scanning tunneling microscope
<br>Transition state theory
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<br>[Learning VASP]
<br>Basic concepts of Unix/Linux
<br>What is VASP?
<br>Basics: self consistent calculation
<br>Constructing models
<br>Visualization of models – using vesta software
<br>Relaxing structures
<br>DOS calculations
<br>Plotting of DOS – using gnuplot software
<br>Partial charge density 
<br>Plotting of STM images – using vesta software
<br>Dimer and Nudge elastic band methods for transition state search
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<br>● 成績考核(Evaluation)
<br>Note, Homework, Report (25%)
<br>Quiz                   (20%)
<br>Project                (35%) 
<br>Final Written/Oral/PC Exams （20%）
<br>點名 （加分）