About us

The primary goal of the present project is to develop our own theoretical and computational molecular theory in order to perform first-principle calculations on large-size and complicated molecular systems including nano- and bio-materials. The project involves the novel development of theory, algorithm, and software, which will be made possible through the collaborative use of the K computer across the fields of computational science and computer science. In addition, by developing our own theory and software, we will create new computational applications for theoretical molecular designs as well as theoretical clarifications of chemical reactions and properties. We hope to lead the way toward a new frontier of computational science.