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.

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