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課程名稱 |
量子化學導論
Introduction to Quantum Chemistry |
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開課學期 |
100-1 |
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授課對象 |
理學院 化學所化學生物學組 |
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授課教師 |
金必耀 |
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課號 |
Chem5013 |
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課程識別碼 |
223 U0390 |
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班次 |
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學分 |
2 |
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全/半年 |
半年 |
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必/選修 |
選修 |
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上課時間 |
星期三5,6(12:20~14:10) |
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上課地點 |
化121 |
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備註 |
本課程中文授課,使用英文教科書。
限學士班三年級以上 且 限本系所學生(含輔系、雙修生)
總人數上限：60人 |
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Ceiba 課程網頁 |
http://ceiba.ntu.edu.tw/1001IQChem |
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課程簡介影片 |
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核心能力關聯 |
本課程尚未建立核心能力關連 |
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課程大綱
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為確保您我的權利,請尊重智慧財產權及不得非法影印
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課程概述 |
Quntum chemistry is indispensable for understanding structures, functions, and related dynamic phenomena in microscopic world. In this course, we will introduce the machinery of quantum chemistry for senior undergraduate and first-year graduate students with a background in elementary quantum mechanics taught in physical chemistry. |
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課程目標 |
The goal is to equip students with basic tools in quantum chemistry such as Hartree-Fock approximation, configuration interaction, second-quantization, and other correlated electron methods for perusing researches on molecular systems, nanotechnology, and molecular electronics.
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課程要求 |
Students are expected to have a basic knowledge on tihe quantum mechanics as usually covered in Physical Chemistry by chemistry department, or similar courses offered by physics department or other engineering departments. |
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預期每週課後學習時數 |
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Office Hours |
備註： Two exams. |
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指定閱讀 |
Szabo, Modern quantum chemistry, 1992. (required)
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參考書目 |
1. Jorgensen, Propagators in quantum chemistry, 2003.
2. Lucjan Piela, Ideas of quantum chemistry, 2007.
3. McWeeny, Molecular quantum mechanics.
4. Lecture notes on Quantum Chemistry by C. David Sherrill at
http://vergil.chemistry.gatech.edu/notes/index.html |
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評量方式
(僅供參考) |
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No. |
項目 |
百分比 |
說明 |
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1. |
homeworks |
40% |
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2. |
midterm exam |
30% |
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3. |
final exam |
30% |
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週次 |
日期 |
單元主題 |
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第1週 |
9/14 |
Basic quantum mechanics |
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第2週 |
9/21 |
Time-dependent perturbation, transition between states: radiative and radiationless transitions |
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第3週 |
9/28 |
Born-Oppenheimer approximation and vibronic couplings |
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第4週 |
10/05 |
Second quantization and many-electron wavefunctions |
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第5週 |
10/12 |
Semi-empirical vs ab initio Hamiltonian |
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第6週 |
10/19 |
Hartree-Fock approximation, Unrestricted and generalized HF approximation |
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第7週 |
10/26 |
Stability problem |
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第8週 |
11/02 |
More on electron density |
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第9週 |
11/09 |
Configuration interaction |
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第10週 |
11/16 |
Exciton theory, excitation in molecular and extended systems |
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第11週 |
11/23 |
Random Phase Approximation |
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第12週 |
11/30 |
Time-dependent Hartree-Fock method |
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第13週 |
12/07 |
Many-body Perturbation theory |
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第14週 |
12/14 |
Physical properties: optical and magnetic properties |
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第15週 |
12/21 |
Density functional theory |
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第16週 |
12/28 |
Density functional theory |
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第17週 |
1/04 |
Density functional tight-binding theory |
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