Methods for first-principles simulations
- Yuansheng Zhao Ryuhei Sato and Shinji Tsuneyuki, Accelerating simulated annealing of glassy materials with data assimilation, J. Non-Cryst. Solids 600, 122028 (2022).
- Cristian M. Le, Ryosuke Akashi, Shinji 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
- 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
- Cristian M. Le, Ryosuke Akashi, Shinji 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).
- 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
- 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-delta}, APL Mat. 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
- Yuki K. Wakabayashi, Yoshiharu Krockenberger, Naoto Tsujimoto, Tommy Boykin,
Shinji Tsuneyuki, Yoshitaka Taniyasu and Hideki 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).
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