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Tsuneyuki Research Group

Tsuneyuki Group Homepage

 Welcome to the home page of our research group! Our group is headed by Professor Shinji Tsuneyuki. We investigate electronic and structural properties of materials with first-principles calculations.

News & Topics

  • The study by Amano (PhD alumnus) and his colleagues was published from Physical Review B. Its preprint was made public in July 11th, 2024. This research is also featured as a press release by shool of science. For more details, please see this link. LINK
    2024.10.26
  • The study by S.Watanabe (master's degree alumnus) and his colleagues has been published as a preprint. In this paper, they develop a two-temperature fluid model reflecting the electronic entropy effect for femtosecond laser ablation simulation. LINK
    2024.10.4
  • The study by Amano (PhD alumnus) and his colleagues has been published as a preprint. In this paper, they propose a machine learning model for dipole moments based on chemical bonds and discuss the dielectric properties of liquid methanol and ethanol from first-principles. LINK
    2024.7.11
  • The study by Kubo (PhD student) and his colleagues has been published as a preprint. In this paper, they propose a methodology for determining crystal structures from powder diffraction data, which accounts for multiple unknown structures, by accelerating crystal growth simulations using data assimilation. LINK
    2024.5.18
  • Prof. Shinji Tsuneyuki received the Honda Frontier Award! LINK
    2024.4.8
  • Amano (PhD student) received the School of Science Encouragement Award (Doctoral program) for the 2023 academic year. LINK
    2024.3.25
  • The study by Ishikawa (Project Assistant Prof.) was published in Physical Review B. This paper shows stable and superconducting phases in the lanthanum-nitrogen-hydrogen system under high pressure predicted by an evolutionary algorithm, neural network potential calculations, and first-principles calculations based on the density functional theory. LINK
    2024.3.14
  • The study by Amano (PhD student) and his colleagues was published from Physical Review B. Its preprint was made public in October 28th, 2022. LINK
    2023.3.13
  • The study by Ishikawa (Project Assistant Prof.) was published in Physical Review Materials. This paper shows new structures of tungsten producing large spin Hall conductivity, predicted by an evolutionary algorithm and first-principles calculations. PRESS RELEASE LINK
    2023.2.15
  • The study by Zhao (Yamamuro lab.) and Dr. Sato (AIMR, alumnus) and Prof. Tsuneyuki was published from Journal of Non-Crystalline Solids. Its preprint was made public in September 2nd, 2022. LINK
    2023.1.15
  • The study by Naito (PhD alumnus) and his colleagues was published from Physical Review C. Its preprint was made public in February 10th, 2022. LINK
    2022.12.21
  • The study by Yoshikawa (PhD alumnus) and his colleagues was published from The Journal of Chemical Physics. Its preprint was made public in September 13th, 2022. LINK
    2022.12.14
  • The study by Amano (PhD student) and his colleagues has been published as a preprint. In this paper, they calculate the lattice dielectric function of strongly anharmonic rutile TiO2 from ab initio anharmonic lattice dynamics methods. LINK
    2022.10.28
  • The study by Ishikawa (Project Assistant Prof.) was published in Journal of Physical Chemistry A. This paper shows a methodology for the exploration of chemical reactions using an evolutionary algorithm and its application to the search for the decomposition process of TNT induced by hydrogen radicals. LINK
    2022.10.20
  • The study by Naito (PhD alumnus) was published from Progress of Theoretical and Experimental Physics. Its preprint was made public in June, 24 2021. LINK
    2022.9.26
  • The study by Yoshikawa (PhD alumnus) and his colleagues was published as a preprint. In this paper, they propose a simulation method assimilating the XRD data by adding crystallinity-type penalty function defined by the difference between experimental and simulated diffraction angles. LINK
    2022.9.13
  • The collaboration work of Zhao (Yamamuro lab.) and Dr. Sato (AIMR, alumnus) and Prof. Tsuneyuki was published as a preprint. In this paper, they propose a novel method for building atomic models of amorphous materials using data assimilation method by simulated annealing with an accurately computed interatomic potential augmented by penalty from experimental data. LINK
    2022.9.2
  • The study by Katow (PhD alumnus) and his colleagues was published from Physical Review Letters. Its preprint was made public in November 11, 2020. LINK
    2022.7.18
  • The study by Cristian (Postdoc) and his colleagues was published from Physical Review A. Its preprint was made public in February 16, 2022. LINK
    2022.5.19
  • The study by Naito (PhD alumnus) and his colleagues was published from Physics Letters B. Its preprint was made public in December 12th, 2021. LINK
    2022.4.10
  • The study by Naito (PhD alumnus) and his colleagues was published from Progress of Theoretical and Experimental Physics. Its preprint was made public in February 20th, 2022. LINK
    2022.3.25
  • The study by Akashi (Assistant Prof.) was published from Physical Review B. In this paper, he examined the behavior of the Eliashberg theory for superconductors in the homogeneous electron gas limit. LINK
    2022.3.25
  • The study by Tanaka (PhD alumnus) and his colleagues was published from Journal of Physics: Condensed Matter. In this paper, they propose an extension of the embedded atom method to construct an interatomic potential that is dependent on the electron temperature. LINK
    2022.2.22
  • The study by Naito (PhD student) and his colleagues has been published as a preprint. This paper concerns constraints of the mass-radius relation of neutron stars based on the density-dependence of the nuclear symmetry energy observed experimentally. LINK
    2022.2.20
  • The study by Cristian (PhD student) has been published as a preprint. In this paper, he reformulated the Floquet theory in a perfect parallelism to the Bloch theory and find out a historically overlooked quantum number. LINK
    2022.2.16
  • The study by Akashi (Assistant Prof.) and his colleagues was published from Physical Review Research. In this paper, they propose a general formalism to make the neural network exchange-correlation potential comply with analytical asymptotes and demonstrate it. LINK
    2022.2.11
  • The study by Naito (PhD student) has been published as a preprint. In this paper, ISB effects in the charge radius difference of mirror nuclei are studied by using the test example of 48Ca and 48Ni. LINK
    2022.2.10
  • The article by Naito (PhD student) has been published from The Nihon Butsuri Gakkaishi (Butsuri). LINK
    2022.2.7
  • The study by Naito (PhD student) and his colleagues was published from Journal of Physics C. LINK
    2022.2.7
  • The study by Naito (PhD student) and his colleagues was published from Journal of Physics C. LINK
    2022.2.4
  • The study by Naito (PhD student) and his colleagues was published from Journal of Physics B. LINK
    2022.1.3
  • The study by Naito (PhD student) has been published as a preprint. In this paper, they study isoscalar (IS) and isovector (IV) densities in 40Ca in comparisons with theoretical densities calculated by Skyrme Hatree-Fock and relativistic mean-field models. LINK
    2021.12.12
  • The study by Naito (PhD student) and his colleagues was published from Journal of Physics B. Its preprint was made public in September 13th, 2020. LINK
    2021.9.24
  • The study by Naito (PhD student) has been published as a preprint. In this paper, they discuss the cluster configuration in the ground state of 11B. LINK
    2021.9.21
  • The study by Naito (PhD student) has been published as a preprint. In this paper, they show an application of the FRG-DFT to the homogeneous electron gas with arbitrary spin polarization, which gives the energy density functional in LDA. LINK
    2021.8.24
  • The study by Naito (PhD student) and his colleagues was published from Physical Review C. Its preprint was made public in January 19th, 2021. LINK
    2021.8.9
  • The study by Naito (PhD student) has been published as a preprint. In this paper, they discusses a new approach to determine the strength of the charge symmetry breaking (CSB) term in the framework of Skyrme density functional theory. LINK
    2021.7.30
  • The study by Naito (PhD student) has been published as a preprint. In this paper, he discusses the relativistic correction to the Coulomb interaction called the Breit correction with Skyrme Hartree-Fock calculations.
    2021.6.27
  • The study by Naito (PhD student) and his colleagues was published from Physical Review C. Its preprint was made public in December 24th, 2020. LINK
    2021.6.24
  • The study by Naito (PhD student) and his colleagues was published from Chinese Physics C. Its preprint was made public in January 13th, 2021. LINK
    2021.5.29
  • The study by Akashi (Assistant Prof.) and his colleagues was published from Physical Review Materials. Its preprint was made public in November 26th, 2020. LINK
    2021.5.18
  • The study by Akashi (Assistant Prof.) and his colleagues was published from Physical Review B. Its preprint was made public in March 9th, 2021. LINK
    2021.4.29
  • The study by Naito (PhD student) and his colleagues was published from Physical Review C. In this paper, they develop a model based on the IKS-DFPT to improve relativistic nuclear energy density functionals. LINK
    2021.4.2
  • The study by Naito (PhD student) and his colleagues was published from Physical Review Research. Its preprint was made public in November 25th, 2020. LINK
    2021.4.1
  • The study by Akashi (Assistant Prof.) and his colleagues was published from Advanced Materials. In this paper, they synthesize yttrium hexahydride YH6 and investigate its superconducting properties. LINK
    2021.3.10
  • The study by Akashi (Assistant Prof.) and his colleagues has been published as a preprint. In this paper, they conduct a first-principles study of the electronic, phononic and superconducting properties of the yttrium carbide halide Y2X2C2(X=Cl, Br, I). LINK
    2021.3.09
  • The study by Naito (PhD student) and his colleagues was published from Physical Review Research. Its preprint was made public in October 14th, 2020. LINK
    2021.2.16
  • The study by Naito (PhD student) and his colleagues has been published as a preprint. In this paper, they discuss a method to extract the neutron-skin thickness of atomic nuclei from the second and fourth moments of the charge density distribution. LINK
    2021.1.19
  • The study by Naito (PhD student) and his colleagues has been published as a preprint. In this paper, they discuss the tensor-force effects on the evolution of the spin-orbit splittings in the neutron drops within the framework of the relativistic Hartree-Fock theory. LINK
    2021.1.13
  • The study by Hizume (PhD student) and his colleagues was published from Physical Review B. Its preprint was made public in October 14th, 2020. LINK
    2020.12.30
  • The study by Naito (PhD student) and his colleagues was published from Journal of Physics: Conference Series. Its preprint was made public in August 24th, 2019. LINK
    2020.12.26
  • The study by Naito (PhD student) and his colleagues has been published as a preprint. In this paper, they discuss the tensor-force effects on shell-structure evolution based on the relativistic density functional theory. LINK
    2020.12.24
  • The study by Sato (PhD alumnus), Akashi (Assistant Prof.) and his colleagues has been published as a preprint. In this paper, they theoretically explore ferroelectric and superconducting properties in a series of perovskite-type oxyhydrides ATiO2H (A=K, Rb, Cs) under hole-doping conditions using the first-principles calculations based on the density functional theory. LINK
    2020.11.26
  • The study by Naito (PhD student) and his colleagues has been published as a preprint. In this paper, they apply the antisymmetrized quasi cluster model (AQCM) to 12C nucleus considering the effect of 2p-2h excitation. LINK
    2020.11.25
  • The study by Katow (PhD alumnus), Akashi (Assistant Prof.) and his colleagues has been published as a preprint. In this paper, they propose a technique of forming an optical dipole trap for excitons in graphane, a two-dimensional wide gap semiconductor, based on first principles calculations. LINK
    2020.11.11
  • The study by Naito (PhD student) and his colleagues was published from Advanced Materials. Its preprint was made public in October 7th, 2020. LINK
    2020.10.28
  • The study by Naito (PhD student) and his colleagues has been published as a preprint. In this paper, they show an ab initio construction of the energy density functional for electron systems using the functional renormalization group. LINK
    2020.10.14
  • The study by Hizume (PhD student) and his colleagues has been published as a preprint. In this paper, they discuss the effect of spin fluctuations on superconductivity in typical d-band elemental superconductors V and Nb based on the density functional theory for superconductors. LINK
    2020.10.14
  • The study by Cristian (PhD student) and his colleagues was published from Physical Review A. Its preprint was made public in October 12th, 2020. LINK
    2020.10.14
  • The study by Naito (PhD student) and his colleagues was published from Journal of Physics B. Its preprint was made public in November 25th, 2019. LINK
    2020.10.7
  • The study by Naito (PhD student) and his colleagues has been published as a preprint. In this paper, they compare the systematic first-principles calculations with the collective deformation of nuclei based on the nature of the interaction, and discuss whether the electron distribution in atoms is deformed. LINK
    2020.9.13
  • The study by Naito (PhD student) and his colleagues was published from Physical Review C. Its preprint was made public in November 11th, 2019. LINK
    2020.9.3
  • The study by Naito (PhD student) and his colleagues was published from Physical Review C. Its preprint was made public in March 6th, 2020. LINK
    2020.6.15
  • The study by Naito (PhD student) and his colleagues was published from Physical Review C. In this paper, they consider rho-meson in the relativistic random phase approximation self-consistently, and discuss the effects of the tensor force. LINK
    2020.6.12
  • The study by Hizume (PhD student) and his colleagues was published from Physical Review B. Its preprint was made public in November 15th, 2019. LINK
    2020.4.20
  • The study by Cristian (PhD student) and his colleagues has been published as a preprint. In this paper, they redefine the Floquet eigenbasis using a revised definition of the average energy as a quantum number in order to expand its application. LINK
    2020.3.12
  • The study by Nagornov (Postdoc) and Akashi (Assistant Prof.) was published from Computer Physics Communications. Its preprint was made public in July 31st, 2019. LINK
    2020.3.9
  • The study by Naito (PhD student) and his colleagues has been published as a preprint. In this paper, they discuss the electromagnetic effects of the finite size of the nucleon in the Skyrme Hartree-Fock calculation, where the electric form factors of both protons and neutrons are considered. LINK
    2020.3.6
  • The study by Akashi (Assistant Prof.) and his colleagues was published from npj Computational Materials. Its preprint was made public in March 1st, 2019. LINK Press Release
    2020.3.5
  • The study by Akashi (Assistant Prof.) was published from Physical Review B. Its preprint was made public in September 6th, 2019. LINK
    2020.2.18
  • The study by Sasaki (Master's student) and his colleagues has been published as a preprint. In this paper, they discover a bulk layered spintronic superconductor with natural spinc-valve structure in EuSn2As2. LINK
    2020.1.22
  • The study by Akashi (Assistant Prof.) and his colleagues was published from Physical Review B. Its preprint was made public in October 2nd, 2018. LINK
    2020.1.14
  • The proceeding of the IV International Conference on Nuclear Structure and Dynamics (NSD2019) by Naito (PhD student) and his colleagues was published. LINK
    2019.12.4
  • The study by Naito (PhD student) and his colleagues has been published as a preprint. In this paper, they propose the relativistic density functional theory with the Breit correction, the finite-light-speed correction for the Coulomb interaction of the electron-electron interaction. LINK
    2019.11.25
  • The study by Naito (PhD student) and his colleagues was published from Journal of Physics B. Its preprint was made public in December 21st, 2018. LINK
    2019.11.19
  • The study by Hizume (PhD student) and his colleagues has been published as a preprint. In this paper, they develop the density functional theory for superconductors to treat the spin-orbit interaction (SOI) together with the spin fluctuation (SF), and perform systematic benchmark calculations for elemental bulks to validate the accuracy of this method. LINK
    2019.11.15
  • The study by Naito (PhD student) and his colleagues has been published as a preprint. In this paper, they perform the microscopic calculation for the muon capture process on 100Mo with considering the electronic state. LINK
    2019.11.11
  • The study by Naito (PhD student) and his colleagues has been published as a preprint. In this paper, they present the results of the way to improve energy density functionals based on the combination of the inverse Kohn-Sham method and the density functional perturbation theory, mainly for the Ar and Kr atoms. LINK
    2019.8.24
  • The study by Nagornov (Postdoc) and Akashi (Assistant Prof.) has been published as a preprint. In this paper, they introduce "AtomREM (Atomistic Rare Event Manager)", which is an MPI parallelized solver program package of the non-empirical search algorithm for the minimum-energy escape paths (MEP). LINK
    2019.7.31
  • The study by Naito (PhD student) and his colleagues has been published as a preprint. In this paper, they present the recent studies on the application of the Coulomb exchange and correlation energy density functionals for electron systems to nuclear systems. LINK
    2019.7.10
  • The study by Tsujimoto and his colleagues was published from Computer Physics Communications. Its preprint was made public in August 21th, 2018. LINK
    2019.5.24
  • The study by Nagornov (Postdoc) and Akashi (Assistant Prof.) was published from Physica A. Its preprint was made public in December 17th, 2018. LINK
    2019.5.24
  • The study by Oba and his colleagues was published from Physical Review Materials. Its preprint was made public in October 20th, 2018. LINK
    2019.3.5
  • The study by Naito (PhD student) and his colleagues was published from Physical Review B. Its preprint was made public in December 3rd, 2018. LINK
    2019.3.5
  • The study by Akashi (Assistant Prof.) and his colleagues has been published as a preprint. In this study, they propose the method for systematically constructing the exchange-correlation potential of DFT through the neural network from accurate density and energy calculated for a few molecules. LINK
    2019.3.1
  • The study by Naito (PhD student) and his colleagues was published from Physical Review C. Its preprint was made public in October 5th, 2018. LINK
    2019.2.13
  • The study by Tsujimoto (PhD student) and his colleagues was published from Nature Communications. Its preprint was made public in June 25th, 2018. LINK Press Release
    2019.2.12
  • The study by Naito (PhD student) and his colleagues has been published as a preprint. In this study, they propose the way to improve energy density functionals in the density functional theory based on the combination of the inverse Kohn-Sham method and the density functional perturbation theory. LINK
    2018.12.21
  • The study by Nagornov (Postdoc) and Akashi (Assistant Prof.) has been published as a preprint. In this study, they implement an MPI-parallelized version of the non-empirical search algorithm for the minimum-energy escape paths (MEP) and apply to argon cluster. LINK
    2018.12.17
  • The study by Naito (PhD student) and his colleagues has been published as a preprint. In this study, they apply the functional-renormalization-group aided density-functional theory (FRG-DFT) to the two-dimensional homogeneous electron gas (2DHEG). LINK
    2018.12.3
  • The study by Tatetsu and his colleagues was published from Materialia. In this study, they investigate the magnetic properties of the substitution effects in Nd2(Fe, X)14B by first-principles calculations. LINK
    2018.12
  • The study by Oba and his colleagues has been published as a preprint. In this study, they investigate the microscopic origin of the large negative thermal expansion of ScF3 by performing a set of anharmonic free-energy calculations based on DFT. LINK
    2018.10.20
  • The study by Naito (PhD student) and his colleagues has been published as a preprint. In this study, they perform the self-consistent Skyrme Hartree-Fock calculation with Coulomb exchange functional in the form of GGA. LINK
    2018.10.5
  • The study by Tsujimoto (PhD student) and his colleagues has been published as a preprint. In this study, they present a novel optimization method (COM) which explores search space for common minima shared by all the cost functions. LINK
    2018.8.21
  • The study by Tsujimoto (PhD student) and his colleagues has been published as a preprint. In this study, they show that a B-site ordered double-perovskite, Sr3OsO6, has a Curie temperature above 1000 K. LINK
    2018.6.25
  • The study by Akashi (Assistant Prof.) and his colleagues was published from The Journal of Chemical Physics. Its preprint was made public in February 8th, 2018. LINK
    2018.6.7
  • The study by Tsujimoto (PhD student) and his colleagues was published from Physical Review Materials. Its preprint was made public in May 24th, 2017. LINK
    2018.5.15
  • The study by Akashi (Assistant Prof.) and Nagornov (Postdoc) was published from Jornol of the Physical Society of Japan. Its preprint was made public in March 1st, 2018. LINK
    2018.5.10
  • The study by Naito (PhD student) and his colleagues was published from Physical Review C. Its preprint was made public in December 18th, 2017. LINK
    2018.4.24
  • The study by Tanaka (PhD student) and his colleagues was published from Applied Physics Express. Its preprint was made public in July 3th, 2017. LINK
    2018.3.2
  • A theoretical study which proposes a method for constructing the exchange-correlation potential, a fundamental element of first principles calculations, through a learning by a neural network has been published as a preprint. This is a collaboration work with undergraduate students, Mr. Nagai and Mr. Sasaki, which has been initiated through an under-graduate program Riron Enshu. LINK
    2018.2.8
  • A review paper about methods for non-perturbative treatment of unharmonic effects of phonon by first-principles calculation has been published. This is a collaboration work of Dr. Tadano (NIMS, alumnus) and Prof. Tsuneyuki, and a method developed mainly in our laboratory is reviewd. LINK
    2018.1.26
  • A collaboration study with a Russian group (Prof. Artem Oganov) has been published in Physical Review B where we performed a comprehensive search for new phases in the H-S system, known to be a high-temperature superconductor under high pressure, and built a refined composition-pressure phase diagram including new structures by using a combination of the evolutionary algorithm and the density functional theory for superconductors. Akashi (Assistant Prof.) and Yoshikawa (Ph.D student) participated in this work. LINK
    2017.12.21
  • Naito (Ph.D student) and his colleagues investigated a contribution of Coulomb interaction to binding energies of several nuclei from 4He to 208Pb by using GGA energy density functionals for electron systems and experimental charge distributions. This work was made public as a preprint. LINK
    2017.12.18
  • Tanaka (Ph.D student) and his colleagues theoretically revealed that the electronic entropy enhances the laser ablation process of metals. This work was made public as a preprint. LINK
    2017.7.3
  • The study by Akashi (Assistant Prof.) and colleagues, that proposes an universal mechanism for the formation of flat bands in crystals induced by interplay of the stacking pattern and interference of Bloch phase, was published from Physical Review B. LINK
    2017.6.2
  • Tsujimoto (Ph.D student) and his colleagues developed an efficient method to search atomic structures of huge systems, by including experimental X-ray diffraction datas into the cost function. This work was made public as a preprint. LINK
    2017.5.24
  • The study by Katow (Ph.D student) and colleagues was published from Physical Review B. Its preprint was made public in Sep. 9th, 2016. LINK
    2017.3.29
  • The study by Kitatani (Ph.D student) and colleagues was published from Physical Review B. A preprint was made public in Sep. 19th, 2016. LINK
    2017.2.3
  • The study of Yamada (Ph.D student) and his colleagues, which was in public as a preprint in Nov. 19th, 2016, was published from Physical Review B. LINK
    2017.1.5
  • Yamada (Ph.D student) and his colleagues developed an efficient post-processing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT). A preprint of their work was posted on the arXiv. LINK
    2016.11.19
  • Sato (Ph.D student) and Tsuneyuki (prof.) investigated the electronic structure of unsinthesized perovskite-type oxyhydride KTiO2H using first-principles calculations, and revealed two-dimensional property and high polarization of KTiO2H. Their work was published from Applied Physical Letters. LINK
    2016.10.26
  • Kawamura (Ph.D. alumnus) and his colleagues revealed the origin of highly anisotropic superconducting gap of YNi2B2C based on the density functional theory for superconductors. This work is based on his study of doctoral thesis. A preprint of their work was posted on the arXiv. LINK
    2016.10.24
  • Kitatani (Ph.D student) and his colleagues studied interplay of Pomeranchuk instability and d-wave supercunductivity for the repulsive Hubbard model on the square lattice. A preprint of their work was posted on the arXiv. LINK
    2016.9.19
  • Katow (Ph.D student) and his colleagues theoretically investigated the stability of excitonic many-body bound states in diamond, and a preprint of their work was posted on the arXive. LINK
    2016.9.9
  • Akashi (assistant prof.) and his colleagues revealed the new crystal structure of sulfur hydride called "Magnéli phase" by ab-initio calculation. Their work was published from Physical Review Letters. LINK 　
    2016.8.10
  • A joint group of theorists and experimentalists investigated the electronic structure of Fe thin layer grown on the Cu(001) surface, and their work has been published from Physical Review B. Tatetsu(Postdoc) in our lab. participated in this study on the theoretical part. LINK
    2016.7.29
  • News&Topics was newly made.
    2016.7.29

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