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Toward the creation of high
performance and new functional
materials by molecular simulations

Computational
Materials
Science

  • 2022.12.25

    News

  • 2022.06.28

    News

    Notice of website renewal

Welcome to Computational
Materials Science Laboratory

Molecular simulations, which are a virtual experimental technique, are now increasingly attracting attention due to the rapid progress of computational science. We are developing the new theories to calculate and analyze the behavior of atoms and molecules using computer systems. Through the elucidation of the chemical and physical phenomena from an atomistic point of view by molecular simulations, we are also aiming for the development of high performance materials and to create new functional materials for their applications in a wide range of fields such as catalytic chemistry, materials science, and bio-related science.

Research

Solve the scientific problems from basic to applications by "molecular simulations".

01

Development of high accurate calculation method for inhomogeneous environment and its application

Development of high accurate calculation method for inhomogeneous environment and its application
02

Development of calculation method for deuterium science and its application

Development of calculation method for deuterium science and its application
03

Material development based on model-based research

Material development based on model-based research
04

Research and developing by industry-academia collaboration

Research and developing by industry-academia collaboration

01

Development of high accurate calculation method for inhomogeneous environment and its application

We are developing the combined plane wave and localized basis set (CPLB) method to achieve high accurate electronic structure calculation for inhomogeneous and large-scale systems.

02

Development of calculation method for deuterium science and its application

We are developing the non-Born-Oppenheimer type electronic structure calculation method to understand the chemical and physical properties of the deuterated materials.

03

Material development based on model-based research

We are proposing the material model-based research (MBR) as a new approach for new materials development based on a deeper understanding of materials from an atomistic point of view.

04

Research and developing by industry-academia collaboration

We are challenging the research basis for business solutions through collaboration with companies.

Solve the scientific problems from basic to applications by "molecular simulations".

About us

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