Computational science is the third domain of research after theory and experiment, and is a composite field connecting science and computers. Computational chemistry, for example, performs research separate from the laboratory up to the final stage of application, and it is now becoming a reality thanks to the development of high-speed computers. The development of wide-ranging theory and software to keep pace with this computational progress is anticipated. This research group is engaged in the development of theory and general-purpose programs for high-performance computing in material science.
Main Research Themes
- Scalable molecular orbital (MO) theory for large molecules
- Advanced generation and optimization of high-speed programs
- Development of massively parallel computation algorithms
- Explicitly correlated electronic structure theory for highly accurate calculations
- Theory of molecular liquids for chemical reactions in solution
- Development of novel QM/MM methods
- Automated build, pattern mining, and visualization of biological molecules
- Development of the GELLAN quantum chemistry program
- GUI for the Gellan program
- Applications using the developed software
Contact Information
Rooms 704 (Prof. Ten-no) / 703, 705 (Laboratory),
Science and Technology Research Building 4,
Graduate School of System Informatics, Kobe university
Rokkodai-cho, Nada-ku, Kobe 657-8501, JAPAN
E-mail: tenno"at"cs.kobe-u.ac.jp
Phone & Fax: +81-78-803-6125
