We are chiefly interested in theoretical and computational molecular science based on quantum chemistry. Our main background is molecular orbital theory. In particular, we aim to develop interdisciplinary research that combines quantum chemistry with other research fields such as condensed matter physics and computer science. With the emergence of peta-scale computing platforms, we are entering a new period of modeling. Computer simulations of larger, more complicated, and more realistic systems than ever before can now be carried out. To benefit fully from the K computer, we are forging a new molecular science based on original theorizing and employment of our K computer-compatible software that can predict outcomes of molecular experiments.
In leading the way toward a new frontier of theoretical and computational molecular science, the project involves the novel development of theory, algorithms, and software, which will be realized through the collaborative use of the K computer across the fields of computational science and computer science. The specific topics involve: (1) Development of large-scale molecular theory to realize first-principles molecular calculations with tens of thousands of atoms. (2) Development of a highly-accurate molecular theory which is applicable to complicated molecular systems. (3) Development of relativistic molecular theory to accurately treat heavy-element molecular systems. (4) Development of a new program package for molecular theory:“NTChem”. (5) Applications for molecular systems to clarify the mechanism of their chemical reaction and functionality.