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RIKEN Center for Computational Science Digital Materials Science Research Team

Team Principal: Shinji Tsuneyuki (Ph.D.)

Research Summary

Shinji Tsuneyuki

There are various scientific issues in the research and development of materials that experiments, measurements, or conventional theoretical calculations alone cannot solve. Our team is developing various new methods to solve these issues, including advanced material simulation methods with high prediction capabilities based on the fundamental laws of physics, data science, AI methods that accelerate prediction, and data assimilation methods for experiments/measurements and simulations. Through this, we aim to achieve a materials science digital twin based on scientific simulations to accelerate materials research.

Main Research Fields

  • Mathematical & Physical Sciences

Related Research Fields

  • Chemistry
  • Interdisciplinary Science & Engineering

Keywords

  • First-principles calculation
  • Molecular dynamics method
  • Crystal structure exploration
  • Dielectrics
  • Material properties under extreme conditions

Selected Publications

Papers with an asterisk(*) are based on research conducted outside of RIKEN.

  • 1. *Kubo Y., Sato R., Zhao Y., Ishikawa T., and Tsuneyuki S.
    "Data-assimilated crystal growth simulation for multiple crystalline phases"
    J. Chem. Phys. 161, 214113 (2024).
  • 2. *Amano T., Yamazaki T., and Tsuneyuki S.
    "Chemical bond based machine learning model for dipole moment: Application to dielectric properties of liquid methanol and ethanol"
    Phys. Rev. B 110, 165159 (2024).
  • 3. *Watanabe S., Akashi R., Ishikawa T., Tanaka Y., and Tsuneyuki S.
    "Hydrodynamic simulation of laser ablation with electronic entropy effects included"
    Journal of Applied Physics 136, 133104 (2024).
  • 4. *Amano T., Yamazaki T., Akashi R., Tadano T., and Tsuneyuki S.
    "Lattice dielectric properties of TiO2 rutile: First-principles anharmonic self-consistent phonon study"
    Phys. Rev. B 107, 094305 (2023).
  • 5. *Zhao Y., Sato R., and Tsuneyuki S.
    "Accelerating simulated annealing of glassy materials with data assimilation"
    J, Non-Cryst. Solids 600, 122028 (2023).
  • 6. *Tanaka Y., and Tsuneyuki S.
    "Development of the temperature-dependent interatomic potential for molecular dynamics simulation of metal irradiated with an ultrashort pulse laser"
    J. Phy.: Cond. Mat. 34, 165901 (2022).
  • 7. *Oba Y., Tadano T., Akashi R., and Tsuneyuki S.
    "First-principles study of phonon anharmonicity and negative thermal expansion in ScF3"
    Phys. Rev. Materials 3, 033601 (2019).
  • 8. *Tadano T., and Tsuneyuki S.
    "Quartic anharmonicity of rattlers and its effect on lattice thermal conductivity of clathrates from first principles"
    Phys. Rev. Lett. 120, 105901 (2018).
  • 9. *Ochi M., Arita R., and Tsuneyuki S.
    "Correlated band structure of a transition metal oxide ZnO obtained from a many-body wave function theory"
    Phys. Rev. Lett. 118, 026402 (2017).
  • 10. *Tadano T., and Tsuneyuki S.
    "Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO3 with first-principles anharmonic force constants"
    Phys. Rev. B 92, 054301 (2015).

Related Links

Lab Members

Principal investigator

Shinji Tsuneyuki
Team Principal

Contact Information

2-1, Hirosawa, Wako, Saitama
351-0198, Japan
Email: shinji.tsuneyuki@riken.jp

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