Introduction:

計算材料研究小組成立之目標為提昇國內從事以量子計算為基礎之等第一原理電子結構及分子動力學摸擬計算的研究能力。促進國內相關研究小組間之互動、加强國內外學者交流、以及吸引更多年青學者加入計算材料研究的領域。

 

Work Plan

I. Mission and Workplan

The chief purpose of this program is to enhance the domestic research capacity in computational material science especially quantum mechanics-based ab initio electronic structure calculations and molecular dynamics simulations, through promoting exchange and collaboration among local members as well as between Taiwan and foreign members, and also through attracting more young researchers into this field. To this end, we will organize ab initio methods study group meetings, mini-schools with leading international scientists as main lecturers, and also program-wide annual conference. The gatherings of this kind have provided an essential channel for fruitful discussions among members of the community, and in particular, benefit our postgraduate students and young postdocs tremendously. In order to be more productive and to have stronger impact, it is vital that we all interact or collaborate with experimentalists especially the experimentalists at home. To strengthen these connections and also to reach to the wider experimental community in Taiwan, we plan to have a meeting with the experimentalists. Furthermore, to attract younger researchers as well as the experienced ones to the field of CMR and also to promote awareness of the important role in the modern scientific research played by the computation using present-day computers, we plane to organize two schools on first-principles computational materials research every year .

The Asian Workshop on First-Principles Electronic Structure Calculations is a big event in the Asian community of ab initio research. This series of workshop is initiated six years ago by Prof. K. Terakura of Japan and K. J. Chang of Korea, about 100 scientists from the Asian countries such as China, Hong Kong, Japan, Korea, India, and Taiwan, and also four to five leading experts from Europe and USA participate in this workshop. Active discussions between the participants continued through the three days workshop as well as critical comments from outstanding and senior ab initio guests. It is a fruitful experience for the local ab initio people as well as the graduate students. The 4 th Asian Workshop was held in National Taiwan University in 2001, and the 7 th Asian Workshop was held in Tamkang University in 2004. The last meeting was held in Shanghai of China, eighteen members of CMR focused group participated the meeting. The next meeting will be held in Korea and the CMR focused group members will continue being active in this Asian community of ab initio research. In order to promote the international collaborations, we have invited a couple of distinguished foreign scientists to visit Taiwan for a short period. We also encourage members especially young ones to attend relevant international conferences, workshops and schools.

Up to now, most well-developed ab initio electronic structure calculation and molecular dynamics program packages used by the computational materials scientists in Taiwan and other Asian countries come from the Europe and USA. This has many disadvantages such as that the Asian computational scientists would be at least one step behind and also that it is inconvenient to have stimulating interaction between the code-developers and the users, among other things. In recent years, there are a few groups in the Asian countries especially Japan, who have tried to develop their own methods and programs. Nevertheless, to compete with the leading groups in the Europe and USA, the Asian groups would have to collaborate. Thanks to the conference series of the Asian Workshop on the First-Principles Electronic Structure Calculations, the interaction and collaboration among the Asian scientists have been increasing in recent years. This year, we are planning to collaborate with the computational scientists in Tsukuba such as Dr. S. Ishibashi and Dr. Tsuchida in developing a fast O(N) electronic structure and molecular dynamics program based on finite-element and B-spline techniques and also an accurate projected augmented wave (PAW) method with advanced functionalities. We have already come to some agreements such that we will cover the local expenses of the visits of the Japanese scientists when they are in Taiwan and likewise, the Japaneses will cover our local expenses when we visit Tsukuba.

 

Committee members of focus group:

Name Affiliation E-mail
Chun-Ming Chang Nat'l Dong Hwa Univ. cmc@mail.ndhu.edu.tw
Ching Cheng Nat'l Cheng Kung Univ. ccheng@phys.ncku.edu.tw
Guang-Yu Guo Nat'l Taiwan Univ gyguo@phys.ntu.edu.tw
Ming-Hsien Lee Tamkang Univ. mhslee@mail.tku.edu.tw
T.C.Leung (Coordinator) NCCU tcleung@phy.ccu.edu.tw
Shiow-Fon Tsay Nat'l Sun Yat Sen Univ. tsaysf@mail.nsysu.edu.tw

 

Member of focus group:

Name Affiliation Name Affiliation
T.C.Leung (Coordinator) 中正物理系 Chung-Yuan Ren 高雄師範大學
C. M. Wei 中央院原分所 Chen-Shiung Hsue 清華物理系
J. L. Li 中研院原分所 Yu-Chang Chen 交大電物系
C.C. Kaun 中研院應科所 Shan-Haw Chiou 工研院材料所
Y.R. Chen 師大物理系 Li-Chuan Tang 中正理工學院
Horng-Tay Jeng 中央院物理所 C. Cheng 成功大學物理系
Guang-Yu Guo 台大物理系 y. c. hsu 成功大學物理系
M. Hayashi 台大凝態中心 Min-Hsiung Tsai 中山物理系
Chun-Wei Chen 台大材料系 Shiow-Fon Tsay 中山物理系
Ming-Hsien Lee 淡江物理 F. C. Huang 中山物理系
Hung-Chung Hsueh 淡江物理 Yin-Kuo Wang 大仁技術學院
林銘杰 教授 輔大物理系 Chun-Ming Chang 東華物理系
C. K. Yang 長庚通識教育 Yu-Hui Tang 中山物理系
Bi-Ru Wu 長庚通識教育

博士班學生

Name Affiliation Name Affiliation
林耿民(Michael) 台大物理系 葉承霖(C. L. Yeh) 淡江物理系
董人銓(Butter) 台大物理系 蘇萬生(Wan-Sheng Su) 中正物理系
蕭智仁(Xiao Zhi-Ren) 台大物理系 周至品(J. P. Chou) 中正物理系
李啟正(Chi-Cheng Lee) 淡江物理系 卓達雄(Ta-Hsiung Cho) 中正物理所
武宜品( I-Pin Wu) 淡江物理系 張顯耀(Hsien-Yao Chang) 東華物理系
謝育儒(Yu-Ju Hsieh) 淡江物理系 吳傑龍(J. L. Wu) 中山物理