Research Organization
Material Properties Theory Group
Recent progress in the nanoscience requires the reconsideration of the conventional understanding of the material properties with help of the computational materials science and the state-of-the-art computer technologies. Our project is aimed to obtain the theoretical understanding and predictions of the material properties in terms of the quantum mechanical symmetry which governs the nanoscale properties and the non-empirical electronic theory.
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First-Principles Simulation Group
With a linear-scaling DFT method, we can employ DFT calculations on systems containing more than tens of thousands of atoms. We also develop the first-principles calculation method to investigate the transport properties of such nano-structures.
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Thermodynamic Modeling Group
We are applying various simulation techniques such as molecular dynamics, Monte Calro, cluster variation method, and phase field method to materials phenomena to clarify the physics behind them and to predict the microstructure and properties of practical materials.
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