1984.3 東京大学理学部物理学科卒業
1986.3 東京大学大学院理学系研究科物理学専攻修士課程修了
1987.3 東京大学理学部物理学科助手
1992.4 東京大学物性研究所助教授
1999.8-2001.7 文部科学省 学術調査官 併任
2002.4 東京大学大学院理学系研究科助教授
2007.4 准教授に職名変更
2007.8- 東京大学大学院理学系研究科 教授、現在に至る
2023.4- 東京大学大学院理学系研究科 副研究科長／評議員
2024.7- 理化学研究所 特任顧問（兼務）

研究分野：
物性理論、計算物質科学
第一原理電子状態計算手法の開発、高圧下の物性、表面・界面物性、固体中の水素、誘電材料、超伝導、熱伝導など

学内兼務：
数理・情報教育研究センター(2017-)
光量子科学連携研究機構(2018-)
知の物理学研究センター(2018.12-)
トランススケール量子科学国際連携研究機構(2020-)

大学院担当：
理学系研究科物理学専攻

受賞：
2001.11 日本IBM科学賞（物理分野） 「超高圧下物性の理論研究」
2024.5 第２１回本多フロンティア賞 「材料構造と非調和フォノン物性および電子物性の非経験的予測手法の開発」

プロジェクト：
・光・量子飛躍フラッグシッププログラム（Q-LEAP）先端レーザーイノベーション拠点 分担者（2018-）
・科研費基盤研究（B）「複雑材料構造のためのデータ同化モデリング手法の開発」 代表者(2024-)

その他の仕事：
日本学術会議 26期会員(2023.10-)
特定高速電子計算機施設 選定委員会委員(2020.8-)、同 委員長(2024.8-)
「富岳」成果創出加速プログラム領域総括(2021.4-)


＜それ以外の各種委員会委員の仕事はここ＞

Recent Papers

Methods for first-principles simulations

• T. Amano, T. Yamazaki, R. Akashi, T. Tadano, S. Tsuneyuki, Lattice dielectric properties of rutile TiO₂: First-principles anharmonic self-consistent phonon study, Phys. Rev. B, 107, 094305 (2023).
• S. Yoshikawa, R. Sato, R. Akashi, S. Todo, S. Tsuneyuki, A noise-robust data assimilation method for crystal structure determination using powder diffraction intensity, J. Chem. Phys. 157, 224112 (2022)
• Y. Zhao R. Sato and S. Tsuneyuki, Accelerating simulated annealing of glassy materials with data assimilation, J. Non-Cryst. Solids 600, 122028 (2022).
• Cristian M. Le, R. Akashi, S. Tsuneyuki, The missing quantum number of the Floquet states, Phys. Rev. A 105, 052213 (2022)
• D. Adachi, N. Tsujimoto, R. Akashi, S. Todo and S. Tsuneyuki, Search for common minima in joint optimization of multiple cost functions, Comput. Phys. Commun. 241, 92-97 (2019)
• N. Tsujimoto, D. Adachi, R. Akashi, S. Todo, and S. Tsuneyuki, Crystal structure prediction supported by incomplete experimental data, Phys. Rev. Materials 2, 053801 (2018).
• S. Yamada, F. Shimojo, R. Akashi, and S. Tsuneyuki, Efficient method for calculating spatially extended electronic states of large systems with a divide-and-conquer approach, Phys. Rev. B 95, 045106 (2017).
• M. Ochi, R. Arita, and S. Tsuneyuki, Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory, Phys. Rev. Lett. 118, 026402 (2017).
• M. Ochi, Y. Yamamoto, R. Arita and S. Tsuneyuki, Iterative diagonalization of the non-Hermitian transcorrelated Hamiltonian using a plane-wave basis set: Application to sp-electron systems with deep core state, J. Chem. Phys. 144, 4109 (2016).
• M. Ochi and S. Tsuneyuki, Second-order Moller-Plesset perturbation theory for the transcorrelated Hamiltonian applied to solid-state calculations, Chem. Phys. Lett. 621, 177-183 (2015).
• M. Ochi, K.Sodeyama and S. Tsuneyuki, Optimization of the Jastrow factor using the random-phase approximation and a similarity-transformed Hamiltonian: Application to band-structure calculation for some semiconductors and insulators, J. Chem. Phys. 140, 074112-1-12 (2014).
• M. Ochi and S. Tsuneyuki, Optical Absorption Spectra Calculated from a First-Principles Wave Function Theory for Solids: Transcorrelated Method Combined with Configuration Interaction Singles, J. Chem. Theo. Comp. 10, 4098-4103 (2014).
• M. Kawamura, Y. Gohda and S. Tsuneyuki, Improved tetrahedron method for the Brillouin-zone integration applicable to response functions, Phys. Rev. B89, 094515 (2014).
• T. Kobori, K. Sodeyama, T. Otsuka, Y. Tateyama and S. Tsuneyuki, Trimer Effects in Fragment Molecular Orbital-Linear Combination of Molecular Orbitals Calculation of One-Electron Orbitals for Biomolecules, J. Chem. Phys., 139, 094113 (2013).
• M. Ochi, K. Sodeyama, R. Sakuma and S. Tsuneyuki, Efficient algorithm of the transcorrelated method for periodic systems, J. Chem. Phys. 136, 094108(2012).

Superconductivity

• T Ishikawa, Y Tanaka and S Tsuneyuki, Evolutionary search for superconducting phases in the lanthanum-nitrogen-hydrogen system with universal neural network potential, Phys. Rev. B 109, 094106, (2024) .
• K Tsutsumi, Y Hizume, M Kawamura, R Akashi, S Tsuneyuki, Effect of spin fluctuations on superconductivity in V and Nb: A first-principles study, Phys. Rev. B 102 (21), 214515 (2020).
• M. Kawamura, R. Akashi and S. Tsuneyuki, Anisotropic superconducting gaps in YNi2B2C: A first-principles investigation, Phys. Rev. B 95, 4506 (2017).
• R. Akashi, W. Sano, R. Arita, and S. Tsuneyuki, Possible “Magneli” Phases and Self-Alloying in the Superconducting Sulfur Hydride, Phys. Rev. Lett. 117, 075503 (2016). Editor's Suggestion
• R. Akashi, M. Kawamura, S. Tsuneyuki, Y. Nomura, R. Arita, First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides, Phys. Rev. B 91, 224513 (2015).

Thermal properties

• M. Ohnishi, T. Tadano, S. Tsuneyuki, J. Shiomi, Anharmonic phonon renormalization and thermal transport in the type-I Ba8Ga16Sn30 clathrate from first principles, Phys. Rev. B 106, 024303 (2022).
• Y. Oba, T. Tadano, R. Akashi and S. Tsuneyuki, First-principles study of phonon anharmonicity and negative thermal expansion in ScF₃, Phys. Rev. Materials 3, 033601-1-11 (2019).
• T. Tadano and S. Tsuneyuki, Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles, Phys. Rev. Lett., 120, 105901-1-6 (2018).
• T. Tadano and S. Tsuneyuki, First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals, J. Phys. Soc. Japan 87, 041015 (2018).
• T. Tadano and S. Tsuneyuki, Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO₃ with first-principles anharmonic force constatns, Phys Rev. B 92, 054301 (2015).
• T. Tadano, Y. Gohda, and S. Tsuneyuki, Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study, Phys. Rev. Lett. 114, 095501 (2015).
• T. Tadano, Y. Gohda, and S. Tsuneyuki, Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations, J. Phys.: Condens. Matter 26, 225402 (2014).

Photoexcitation and laser ablation

• S. Watanabe, R. Akashi, T. Ishikawa, Y. Tanaka and S. Tsuneyuki, Hydrodynamic simulation of laser ablation with electronic entropy effects included, J. Appl. Phys. 136, 133104 (2024).
• Y. Tanaka and S. Tsuneyuki, Microscopic mechanism of ultrashort-pulse laser ablation of metals: a molecular dynamics study incorporating electronic entropy effects, J. Phys. D: Appl. Phys. 56, 385310 (2023).
• Cristian M. Le, R. Akashi, S. Tsuneyuki, The missing quantum number of the Floquet states, Phys. Rev. A 105, 052213 (2022)
• H. Katow, R. Akashi, Y. Miyamoto, S. Tsuneyuki, First Principles Study of the Optical Dipole Trap for Two-Dimensional Excitons in Graphane, Phys. Rev. Lett. 129, 047401 (2022).
• C.M. Le, R. Akashi and S. Tsuneyuki, Defining a well-ordered Floquet basis by the average energy, Phys. Rev. A 102 (4), 042212 (2020).
• Y. Tanaka and S. Tsuneyuki, Possible electronic entropy-driven mechanism for non-thermal ablation of metals, Appl. Phys. Express 11, 046701-1-4 (2018) (Spotlights 2018)
• H. Katow, J. Usukura, R. Akashi, K. Varga and S. Tsuneyuki, Numerical investigation of triexciton stabilization in diamond with multiple valleys and bands, Phys. Rev. B95, 125205 (2017).

Dielectric materials and impurities

• J. Tsuchiya, M. Shiga, S. Tsuneyuki, E.C. Thompson, Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study, Phys. Rev. Research 6 (2), 023302 (2024).
• T. Amano, T. Yamazaki, R. Akashi, T. Tadano, S. Tsuneyuki, Lattice dielectric properties of rutile TiO₂: First-principles anharmonic self-consistent phonon study, Phys. Rev. B 107, 094305 (2023).
• N. Sato, R. Akashi, and S. Tsuneyuki, Universal two-dimensional characteristics in perovskite-type oxyhydrides ATiO₂H (A = Li, Na, K, Rb, Cs) , J. Chem. Phys. 147, 034507(2017) .
• N. Sato and S. Tsuneyuki, Perovskite-type oxyhydride with a two-dimensional electron system: First-principles prediction of KTiO₂H, Appl. Phys. Lett. 109, 172903 (2016).
• Y. Iwazaki, Y. Gohda and S. Tsuneyuki, Diversity of hydrogen configuration and its roles in SrTiO_3-d, APL Mater. 2, 012103 (2014).
• Y. Iwazaki, T. Suzuki, Y. Mizuno and S. Tsuneyuki, Doping-induced phase transitions in ferroelectric BaTiO3 from first-principles calculations, Phys. Rev. B86, 214103(2012).

Magnetic materials

• T. Ishikawa, R. Akashi, K. Kubo, Y. Toga, K. Inukai, I. Rittaporn, M. Hayashi, and S. Tsuneyuki, Large intrinsic spin Hall conductivity in orthorhombic tungsten, Phys. Rev. Materials 7, 026202 (2023).
• Y. K. Wakabayashi, Y. Krockenberger, N. Tsujimoto, T. Boykin, S. Tsuneyuki, Y. Taniyasu and H. Yamamoto, Ferromagnetism above 1000 K in a highly cation-ordered double-perovskite insulator Sr₃OsO₆, Nature Communications 10, 535 (2019).
• Y. Tatetsu, S. Tsuneyuki, and Y. Gohda, First-principles study on substitution effects in Nd₂(Fe, X)₁₄B, Materialia 4, 388-394 (2018).
• Y. Tatetsu, S. Tsuneyuki, and Y. Gohda, First-Principles Study of the Role of Cu in Improving the Coercivity of Nd-Fe-B Permanent Magnets, Phys. Rev. Applied 6, 064029 (2016).
• Z. Torbatian, T. Ozaki, S. Tsuneyuki and Y. Gohda, Strain effect on the magnetic anisotropy of Y2Fe14B examined by first-principles calculations, Appl. Phys. Lett. 104, 242403-1-4 (2014).

Surface and Interface

• Y. Gohda, Y. Tatetsu, and S. Tsuneyuki, Electron theory on grain-boundary structures and local magnetic properties of neodymium magnets, Mater. Trans., 59, 332 (2018).
• Y. Ando, Y. Gohda and S. Tsuneyuki, Dependence of the Schottky barrier on the work function at metal/SiON/SiC(0001) interfaces identified by first-principles calculations, Surf. Sci. 606, 1501(2012)
• Y. Ando, Y. gohda and S. Tsuneyuki, Ab initio molecular dynamics study of the Helmholtz layer formed on solid?liquid interfaces and its capacitance, Chem. Phys. Lett. 556, 9-12 (2012).
• Y. Gohda and S. Tsuneyuki, Structural Phase Transition of Graphene Caused by GaN Epitaxy, Appl. Phys. Lett. 100, 053111-1-4 (2012).
• Y. Gohda and S. Tsuneyuki, Two-dimensional intrinsic ferromagnetism at nitride-boride interfaces, Phys. Rev. Lett. 106, 047201 (2011).