◎系所教育目標：
本系課程除涵蓋一般物理學系應有之重要基礎課程外，並同時兼顧物理理論與應用，高年級課程編排，除表列光電、固態電子等物理專論外，將與校外產業資源結合，以實務技能之學習為目標，期能於在校期間即設計與科技產業接觸機會，拓展科技視野，為就業預作預備，或為升學奠定學術基礎。 |
| ◎核心能力 | 關聯性 |
| (Space) | (Space) |
◎本學科內容概述：
The practices on the application of computational methods to real-world problems in physics and chemistry will be the focus of this course. |
◎本學科學習目標：
The practices on the application of computational methods to real-world problems in physics and chemistry will be the focus of this course. |
| ◎教學進度： |
| 週次 | 主題 | 教學內容 | 教學方法 |
01
| Introduction | Introduction | 講授、示範、習作。 |
02
| Fundamental principles | Fundamental principles | 講授、示範、習作。 |
03
| Ab initio methods | Ab initio methods | 講授、示範、習作。 |
04
| Density functional theory | Density functional theory | 講授、示範、習作。 |
05
| Molecular mechanics | Molecular mechanics | 講授、示範、習作。 |
06
| Molecular dynamics and Monte Carlo simulation | Molecular dynamics and Monte Carlo simulation | 講授、示範、習作。 |
07
| Predicting molecular geometry | Predicting molecular geometry | 講授、示範、習作。 |
08
| Constructing a Z-matrix | Constructing a Z-matrix | 講授、示範、習作。 |
09
| Midterm exam | Midterm exam | 講授、示範、習作。 |
10
| Using existing basis sets | Using existing basis sets | 講授、示範、習作。 |
11
| Molecular vibrations | Molecular vibrations | 講授、示範、習作。 |
12
| Population analysis | Population analysis | 講授、示範、習作。 |
13
| Chemical properties | Chemical properties | 講授、示範、習作。 |
14
| The importance of symmetry | The importance of symmetry | 講授、示範、習作。 |
15
| Efficient use of computer resources | Efficient use of computer resources | 講授、示範、習作。 |
16
| Conducting a computational research project | Conducting a computational research project | 講授、示範、習作。 |
17
| Transition structures | Transition structures | 講授、示範、習作。 |
18
| Final exam | Final exam | 習作。 |
◎課程要求：
(Space) |
◎成績考核
課堂參與討論20%
期中考40%
期末考40%
|
◎參考書目與學習資源
D. Young, "Computational Chemistry: A Practical Guide for Applying Techniques to Real-World Problems" John Wiley & Sons, 2001. |