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Tsuneyuki Lab
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A computational materials science lab that explores the properties of matter from the microscopic level using first-principles calculations.
AboutAbout the lab
Predicting the properties of materials from equations.
The Tsuneyuki Lab uses computer simulations to study the properties of materials theoretically.
The core of its research is "first-principles calculations," which solve the fundamental equations for electrons using only fundamental physical constants, without relying on experimental data.
The lab predicts how materials behave under conditions that are difficult to investigate experimentally, such as ultrahigh pressure and the surfaces and interfaces of complex solids.
Developing new simulation methods is itself one of the lab's central research themes.
Key terms
- First-principles calculations
- A calculation that finds the properties of a material by solving the equations for electrons using only fundamental physical constants, without relying on values determined by experiment
- Density functional theory
- A method that calculates the electronic state of a material from the distribution of electron density, instead of tracking each electron individually
- Ferroelectricity
- A property in which a material has a built-in separation of positive and negative charge even without an applied voltage, and the direction of that separation can be switched by an external electric field
NewsLab news
Study predicting superconducting phases of hydrides under high pressure published in Physica Scripta
Study investigating the possible superconductivity of the hydride KMgH3 published in Physical Review B
Method for determining crystal structures from powder diffraction data published in The Journal of Chemical Physics
Study investigating the dielectric properties of liquids using machine learning published in Physical Review B
Prof. Tsuneyuki received the Honda Frontier Award
ResearchResearch themes
The lab studies the properties of materials under extreme conditions using molecular dynamics based on electronic structure theory and first-principles electronic structure calculations. It predicts the crystal structures and physical properties of materials from simple, universal equations, and also works on developing the simulation methods needed to do so.
*Illustrative imageDevelopment of Computational Methods
The lab develops new methods for calculating electronic states, including density functional theory, first-principles path-integral molecular dynamics, first-principles quantum Monte Carlo, and the transcorrelated method. It also studies methods for efficiently searching for stable crystal structures.
*Illustrative imageDielectrics
Using barium titanate as an example, the lab investigates the origin of ferroelectricity with first-principles calculations. It also studies the properties associated with defects in dielectrics and with doped electron carriers.
*Illustrative imageProperties of Hydrogen in Solids
The lab investigates the properties of hydrogen, including quantum effects, in systems such as hydrogen impurities in semiconductors and metals, compounds with hydrogen bonds, and solid hydrogen.
*Illustrative imageSuperconductivity
This research predicts the temperature at which a material becomes superconducting (the transition temperature) using first-principles calculations. The lab also works on simulating the high-temperature superconductivity that occurs in hydrides.
MembersFaculty
The members of the Tsuneyuki Lab include faculty, project researchers, doctoral and master's students, administrative staff, and visiting research collaborators.As of 2026
- ProfessorShinji TsuneyukiPublications ↗
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Report an errorAbout the images
The top and research theme images are illustrative and were not taken at the lab. They are cropped from Wikimedia Commons images. Cropped CC BY-SA images are provided under the same CC BY-SA license as the original (version shown on each line).
- Top image: “C60 isosurface” Itamblyn / CC BY-SA 4.0 (cropped)
- Development of Computational Methods: “NSF-supported Research Facilities ( )” National Science Foundation / Public domain (cropped)
- Dielectrics: “Kubische Phase von Bariumtitanat” Д.Ильин: vectorization / CC0 (cropped)
- Properties of Hydrogen in Solids: “Rutile-41432” Robert M. Lavinsky / CC BY-SA 3.0 (cropped)
- Superconductivity: “Quantum locking” Maxim Bilovitskiy / CC BY-SA 4.0 (cropped)
- Related lab (Katsura Lab): “Icosahedrite Diffraction Pattern” Paul Steinhardt / CC BY-SA 4.0 (cropped)
- Related lab (Arita Lab): “Magnetic levitation of a superconductor” Your stepbro sunset / CC BY 4.0 (cropped)
- Related lab (Kobayashi Lab): “Irradiated spot of diamond with high concentration of nitrogen-vacancy centers” Lillian B. Hughes ほか
/ CC BY 4.0 (cropped) - Related lab (Nakatsuji-Sakai Lab): “FZU AV CR Silicon Single Crystal C” Mojmir Churavy / CC BY-SA 4.0 (cropped)
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