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About Us

First-Principles Multi-scale Simulation Team

We develop first-principles computational methods and programs and extend them toward multi-scale simulation. To solve practical issues, we try to establish the best scheme and, where appropriate, utilize digital-data-driven methods.
Research Themes
1.Development and application of QMAS (a first-principles computational code for materials science)
2.Study of ionic conduction by means of firs-principles molecular dynamics
3.Development of quantum-chemical computational methods to study practical huge systems
4.Electronic theory for correlated materials and its application to permanent magnets

Functional Mathematical Modeling Team

We construct a mathematical model to understand the properties of materials (solids, liquids, amorphous, and their interface). Throughout the development of the first-principles computational tools, we try to predict the behavior of materials and to design functional materials.

Multi-Scale Molecular Simulation Team

In Multi-Scale Molecular Simulation Team, we are developing novel molecular simulation methods for clarifying the structure-property relationships and designing functional materials.

Multi-Scale Softmatter Simulation Team

In Multi-Scale Softmatter Simulation Team, structure and dynamics of soft material is studied using coarse-grained model and multiscale techniques, which have been realized in OCTA system.

Integrated Macroscopic Simulation Team

Interaction analysis of fluid, solid and thermal in the macro simulation based on continuum model is researched. Analysis incorporating meso, multi and bridging scale method considering the affinity with the micro simulation is researched. Development of integrated macroscopic simulation involving these forward analysis and backward analysis is targeted.

Multi-Simulations Verification Team

We are aiming to verify multi-scale simulation scheme for reproducing experimental phenomena. For such purpose, we will establish a scheme to bridge multi-dimensional phenomena in time and space that contributes development of simulation technology used for industrial applications.