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Project: “Development of Advanced Simulation Technology for Innovation of Nano-Scale Materials”


  • Sub Theme1 　Development of Advanced First-Principles Simulations
  • Development of Calculation Method for Large-scale DFT Simulation
  • Investigation of Electron Transport Properties of Nano-structures
  • First-Principles Simulation of Redox Reaction
  • Control of the states of Materials
  • Software


  • Sub Theme2 　Theoretical Study of Electronic Properties Emerging on a Nano-Scale
  • Electron Correlation Effects on Materials Properties
  • Response of Materials
  • Prediction of Properties of Materials


  • Sub Theme3 　Strong Coupling Approach for Novel Materials and Functions
  • Theoretical Design of Half Metallic Antiferromagnet
  • Investigation on Depinning Transition and Creep of Vortices in Superconductors
  • Research on Quantum Transport Phenomena


  • Sub Theme4 　Development of Multi-scale Simulations for Microstructure and Properties
  • Prediction of Microstructure Evolution by Phase-Field Method
  • Reaction Diffusion Behavior between Ni-Al-Ir Alloy
  • Research on Nanostructure of Materials by MD Simulations
  • Investigation of Dynamics in Phase Transitions of Superconductors
  • Software



For more details, please refer to the homepages of each group.

Research Organization

Material Properties Theory Group

fps2Recent 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

fps1With 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

pstWe 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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