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Research Teams
Digital Materials Science Research Team
Digital Materials Science Research Team
Japanese
Team Principal Shinji Tsuneyuki
shinji.tsuneyuki@riken.jp (Lab location: Wako)- Please change [at] to @
- 2025
- Team Principal, Digital Materials Science Research Team , RIKEN R-CCS (-present)
- 2025
- CoRe Program Director, TRIP Headquarters, RIKEN (-present)
- 2007
- Professor, School of Science, The University of Tokyo (-present)
- 2002
- Associate Professor, School of Science, The University of Tokyo
- 1992
- Associate Professor, Institute for Solid State Physics, The University of Tokyo
- 1990
- Ph.D., School of Science, The University of Tokyo
- 1987
- Research Associate, School of Science, The University of Tokyo
- 1986
- M. Sc., School of Science, The University of Tokyo
Keyword
- First-principles calculation
- Molecular dynamics method
- Crystal structure exploration
- Dielectrics
- Material properties under extreme conditions
Research summary
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 results
We are working on the development of first-principles computer simulation methods that are necessary for predicting the structures and properties of materials under extreme conditions, such as ultra-high pressure and surfaces, as well as dielectrics, superconductors, magnetic materials, and amorphous materials. In particular, we have recently developed methods for calculating thermal conductivity, which is necessary for thermoelectric material research; methods for calculating dielectric functions in the terahertz frequency band, which is important in the field of communications; data assimilation structure search methods for determining the crystal structure of unknown materials using only a small amount of experimental data; laser processing simulation methods that take pulse length and intensity into account; and methods for calculating the electronic states of solids using correlation wave functions that explicitly incorporate electron correlation.
Representative papers
-
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). -
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). -
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). -
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). -
Zhao Y., Sato R., and Tsuneyuki S.
"Accelerating simulated annealing of glassy materials with data assimilation"
J, Non-Cryst. Solids 600, 122028 (2023). -
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). -
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). -
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). - 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). -
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).
