Research

Highly accurate electronic structure calculations for nm order systems that reflect the real structures are necessary for nano material research. Although the calculation method based on the plane wave (PW) is widely used for the electronic structure calculations of bulk and surface models, this approach is sometimes difficult to describe the local chemical and physical events, such as adsorption and chemical reaction in inhomogeneous systems with reliable accuracy. On the other hand, because calculation method based on the localized orbital (LO) is highly accurate, it is expected to understand chemical and physical phenomena from the concept of the orbital picture. However, this approach is difficult to apply to large systems due to computational limitations. Now we are developing the combined plane wave and localized orbital (CPLB) method to achieve large-scale calculations with high accuracy.

It is considered that deuterium has the same properties as the hydrogen except for mass difference because deuterium is an isotope of hydrogen. However, it is evident from experiments that deuterium has different properties, especially hydrogen bond structures, chemical reactions, ionization potential, and so on. Although accurate electronic structure calculations for deuterium compounds are necessary to solve these problems, the conventional electronic structure calculations based on Born-Oppenheimer (BO) approximation are difficult. We are developing the non-BO type electronic structure calculation approach to treat the nuclear quantum effect directly.

The creation of innovative materials is necessary for a carbon-neutral society and an energy-saving society. However, for example, simultaneous control of heat resistance and thermal conductivity of thermal management materials is difficult by try and error or by the researchers' experience. We are proposing the material model-based research (material MBR) as a new concept to develop new materials based on understanding materials' fundamental and basic properties. In the material MBR, measurable physical and chemical properties are mathematically modeled by the explanatory parameters obtained by the computer simulation from an atomistic point of view.

We are challenging the research basis for business solutions through collaboration with companies. Please feel free contact us.