◎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) |
◎本學科學習目標：
Fundamental principles and applications of quantum mechanics will be instructed in this course. |
| ◎教學進度： |
| 週次 | 主題 | 教學內容 | 教學方法 |
01
| The Hartree-Fock equations | The Hartree-Fock equations | 講授、討論。 |
02
| Derivation of the Hartree-Fock equations | Derivation of the Hartree-Fock equations | 講授、討論。 |
03
| Interpretation of solutions to Hartree-Fock equations | Interpretation of solutions to Hartree-Fock equations | 講授、討論。 |
04
| Restricted closed-shell Hartree-Fock: The Roothaan equations | Restricted closed-shell Hartree-Fock: The Roothaan equations | 講授、討論。 |
05
| Model calculations on H2 and HeH+ | Model calculations on H2 and HeH+ | 講授、討論。 |
06
| Polyatomic basis sets | Polyatomic basis sets | 講授、討論。 |
07
| Some illustrative closed-shell calculations | Some illustrative closed-shell calculations | 講授、討論。 |
08
| Unrestricted open-shell Hartree-Fock: The Pople-Nesbet equations | Unrestricted open-shell Hartree-Fock: The Pople-Nesbet equations | 講授、討論。 |
09
| Midterm report | Midterm report | 口頭報告。 |
10
| Quantum chemistry simulation package, GAMESS | Quantum chemistry simulation package, GAMESS | 操作/實作。 |
11
| Quantum chemistry simulation package, GAMESS | Quantum chemistry simulation package, GAMESS | 操作/實作。 |
12
| Quantum chemistry simulation package, GAMESS | Quantum chemistry simulation package, GAMESS | 操作/實作。 |
13
| Quantum chemistry simulation package, GAMESS | Quantum chemistry simulation package, GAMESS | 操作/實作。 |
14
| First principle simulation package, Quantum ESPRESSO | First principle simulation package, Quantum ESPRESSO | 操作/實作。 |
15
| First principle simulation package, Quantum ESPRESSO | First principle simulation package, Quantum ESPRESSO | 操作/實作。 |
16
| First principle simulation package, Quantum ESPRESSO | First principle simulation package, Quantum ESPRESSO | 操作/實作。 |
17
| First principle simulation package, Quantum ESPRESSO | First principle simulation package, Quantum ESPRESSO | 操作/實作。 |
18
| Final Report | Final Report | 口頭報告。 |
◎課程要求：
Prerequisite:
Quantum Physics
Applied Mathematics |
◎成績考核
課堂參與討論20%
書面報告40%
操作/實作40%
補充說明：References:
D. Young, "Computational Chemistry: A Practical Guide for Applying Techniques to Real-World Problems" John Wiley & Sons, 2001.
I. N. Levine, "Quantum Chemistry." 6th ed., Prentice Hall, 2008.
J. J. Sakurai, "Modern Quantum Mechanics." Revised Edition, 1st ed., Pearson Education, Taiwan, 2008.
J. J. Sakurai, "Modern Quantum Mechanics." Benjamin/Cummings Publishing, Menlo Park, 1985.
E. Merzbacher, "Quantum Mechanics." 3rd edition. John Wiley & Sons, New York, 1998. |
◎參考書目與學習資源
Textbooks:
A. Szabo and N. S. Ostlund, "Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory," Dover Publications, 1996. |