Mission Description

All matters around us are composed of invisible atoms including electrons, nuclei, and neutrons. Interestingly, complex interactions between electrons and nuclei and between electrons and electrons determine fundamental properties of matters. Unfortunately, however, there is a limit to understand and predict the fundamental properties of matters with Newtonian mechanics, a physical theory describing the motion of objects in the macroscopic world. Therefore, we need a methodology such as Quantum mechanics to understand the microscopic world.

The most widely used theoretical methods to understand the microscopic world of materials are first principle(-based) density functional theory (DFT) and molecular dynamics (MD). By using these methods and high-performance supercomputers, we can accurately and efficiently understand and predict the fundamental properties of materials and biosystems composed of atoms and molecules without doing experiments. This can be used as a key strategy for new materials and drug developments.

In this context, Computational Science Research Center aims to lead the field of materials and biology simulations using advanced computational methods and high-performance supercomputers. In particular, we will focus on discovering new energy & environmental materials and understanding underlying key mechanisms in the materials systems. By exploiting and developing new theoretical methods, we want to maximize predicting accuracy of materials simulation. Furthermore, we will focus on developing accurate atomic potentials that can be used in the development of new drugs. This will enable our Center to play a leading role in the field of materials and drug developments in the future.