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課程編號: NE-2011-TC15
課程名稱: 探索計算化學的最新發展: 應用軟體 Q-Chem 新功能訓練課程 (Expanding the frontier: a workshop on the use and new features for Q-Chem)
課程領域: 化學
上課方式: 實體教室
上課地點: 新竹    B 教室    交通導引
上課時間: 2011/11/21 (一)     09:00 ~ 17:00
上課總天數: 1 天,共計 6 個小時
招生日期截止(含): 2011/11/17 (四)  17:00
最後繳費截止(含): 2011/11/18 (五)  05:00
最後回報繳費截止(含): 2011/11/18 (五)  17:00
招生人數: 6 ~ 38  人
Q-Chem公司總裁 孔靜  博士
中央研究院化學所 許昭萍  教授
中國科技大學化學物理系 梁萬珍  教授
北京師範大學化學學院 于建國  教授
台灣大學物理系 蔡政達  教授
一般人士300 元
學生300 元
探索計算化學的最新發展: 應用軟體 Q-Chem 新功能訓練課程
Expanding the frontier: a workshop on the use and new features for Q-Chem
近年來,越來越多實驗室採用量化計算輔助研究工作,計算化學的領域蓬勃發展,使用者和程式發展者之間的交流也就越重要。通過交流獲合作,更有可能獲得嶄新的資訊,將研究工作提升到能與國際競爭的層次。Q-Chem量化計算軟體,在台灣有兩個實驗室參與程式發展。透過國網中心、台灣大學、中央研究院和Q-Chem的支持,很高興在此宣布Q-Chem 量子化學計算課程即將舉辦。
Computational chemistry has becoming increasingly important in chemistry in chemistry.  Given the number of computational chemists in Taiwan, and the increasing number of experimental groups that start doing computation along with their experimental works, it will become more and more important to connect users and developers in order to perform cutting-edge work. Q-Chem is a quantum chemistry software package that has two developer groups in Taiwan.  Therefore, we feel it is important to hold a Q-Chem workshop, hoping to increase the communication or even collaboration between developers and users in the area of quantum chemistry computation, and eventually benefit our chemistry research community.
The workshop will highlight some of the features in the new Q-Chem 4.0 software package.  Professors Wanzhen Liang (Department of Chemical Physics, University of Science and Technology of China), Jeng-Da Chai (Department of Physics, National Taiwan University) and Chao-Ping Hsu (Institute of Chemistry, Academia Sinica) will give short lectures on the unique functionalities they have developed followed by application examples.  Dr. Jing Kong (CEO, Q-Chem Inc.) and Prof. Jianguo Yu (College of Chemistry, Beijing Normal University) will lead a hand-on workshop that allows uses to run and test for the new functions.
Q-Chem 4.0 新增功能,請見下方
Q-Chem 4.0’s significant new functionalities includes
* TD-DFT analytic gradient and Hessian for excited-state structure
* IRC searches for mapping complicated potential energy surfaces;
* Range-separated and dispersion-corrected DFT functionals;
* Faster algorithms for DFT, HF and coupled-cluster calculations;
* More choices for excited-state, solvation and charge-transfer calculations;
* Effective Fragment Potential and QM/MM for treating large systems;
* Maximum Overlap Method for excited-state calculations of large systems;
* Intracules for analysis of two-electron properties;
* Shared-memory for multicore systems and implementations for GPUs;
as well as many other areas.
Time Speaker Title
09:00 - 09:40 Wanzhen Liang Electronic Excited-state Properties with TDDFT
09:40 - 10:20 Jeng-Da Chai Advances in Density Functional Theory
10:20 - 10:40   coffee break
10:40 - 11:20 Chao-Ping Hsu Calculation of Electronic coupling and their applications
11:20 - 12:00 Jing Kong Q-Chem 4.0: Expanding the Frontier
12:00 - 13:00   Lunch
13:00 - 17:00 Jian-Guo Yu Hands-on demonstration of new features, problem-Solving and interaction with users.
課程附註: 參加課程的人員將可免費使用Q-Chem 4.0半年

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