計算化學特論
Selected Topics in Computational Chemistry
| 節 | 週五 |
|---|---|
2 09:00–09:50 | 計算化學特論 BI304（博愛） 3 節連堂 |
3 10:10–11:00 | |
4 11:10–12:00 |
* 根據陽明交大上課時間表所列
Advanced theories in quantum chemistry and applications to characteristic chemical systems: Graduate students will learn to perform high-level quantum mechanical simulations in the example exercises and to analyze and to interpret computational results for difficult chemistry problems. Note that basic concepts in thermodynamics, chemical kinetics and quantum mechanics, as well as fundamental backgrounds in computer science including UNIX-system operation and scripting skills are required to attend this course, but they will NOT be reviewed again in-class due to time constraint.
普通化學、物理化學(二),分子模擬
無備註
(1) http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=105483 (2) http://dx.doi.org/10.1007/978-3-540-77304-7
Weekly exercise/Homework 50% Literature / Project report 20% Final exam 30%
教師未提供此項資料
| 週次 | 主題 |
|---|---|
| 第 1 週 | Periodic boundary condition |
| 第 2 週 | Choose individual projects |
| 第 3 週 | Wavefunction stability and broken-symmetry approach |
| 第 4 週 | Antiferromagnetic coupling and broken-symmetry orbitals |
| 第 5 週 | Conical intersections and search of minimum energy crossing point |
| 第 6 週 | Excited state methods: CIS, TD-DFT, SAC-CI and EOM-CC |
| 第 7 週 | Progress monitoring of chosen Projects |
| 第 8 週 | SAC-CI and EOM-CC applied to heavy elements |
| 第 9 週 | Anharmonic vibrational frequencies |
| 第 10 週 | Singlet biradicals: excited-state methods v.s. multireference theories |
| 第 11 週 | Natural orbitals and localized orbitals: analysis of multiconfigurational characters |
| 第 12 週 | Multilayer approach and customized scripts to link computational packages |
| 第 13 週 | Mechanical embedding and electronic embedding in multilayer approach |
| 第 14 週 | Solvent effect and solvation models |
| 第 15 週 | Project report |
| 第 16 週 | Final Exam |
(1) Computational Chemistry and Molecular Modeling: Principles and Applications, K.I. Ramachandran et. al, Springer-Verlag GmbH, 2008. (2) Electronic Structure Calculations for Solids and Molecules : Theory and Computational Methods, Jorge Kohanoff, Leiden: Cambridge University Press, 2006. (3) Exploring chemistry with electronic structure methods, 2nd Edition, J. B. Foresman and AE. Frisch, Gaussian Inc. (4) Multiconfigurational Quantum Chemistry , Björn O. Roos , Roland Lindh, Per Åke Malmqvist, Valera Veryazov, Per-Olof Widmark, Wiley.
- 地點
- BI416
- 時間
- T56
- 聯絡方式
- x56962