K. Shiba, R. Tamura, G. Imamura, and G. Yoshikawa : "Data-driven nanomechanical sensing: Specific information extraction from a complex system", Sci. Rep. 7, (2017) 3661.
DOI: 10.1038/s41598-017-03875-7

S. Tanaka, R. Tamura, B. K. Chakrabarti : "Quantum spin glasses, annealing and computation" (Cambridge University Press, 2017).
ISBN: 9781107113190

R. Kato, H. Cui, T. Tsumuraya, T. Miyazaki, Y. Suzumura : "Emergence of the Dirac Electron System in a Single-Component Molecular Conductor under High Pressure". J. Am. Chem. Soc. 139[5] (2017) 1770.

R. Tamura, K. Hukushima : "Method for Estimating Spin-Spin Interactions from Magnetization Curves" Phys. Rev. B 95[6] (2017) 064407-1.

K. Sagisaka, J. Nara, D. Bowler : "Importance of bulk states for the electronic structure of semiconductor surfaces: implications for finite slabs" J. Phys.: Condes. Matter 29[14] (2017) 145502-1.

T. Suzuki, R. Tamura, T. Miyazaki : "Machine Learning for Atomic Forces in a Crystalline Solid: Transferability to Various Temperatures" Int. J. Quantum Chem. 117[1] (2017) 33-39.


C. Romero-Muñiz, R. Tamura, S. Tanaka, V. Franco : "Applicability of Scaling Behavior and Power Laws in the Analysis of the Magnetocaloric Effect in Second-Order Phase Transition Materials" Phys. Rev. B 94[13], (2016) 134401-1.

T. Tsuneda, R. K. Singh, and A. Nakata : "Relationship Between Orbital Energy Gaps and Excitation Energies for Long-Chain Systems" J. Comput. Chem. 37[16] (2016) 1451-1462.

宮崎剛 : “百万原子系に対する第一原理分子動力学シミュレーションの実現:オーダーN法第一原理計算プログラムCONQUESTの最近の発展” 分子シミュレーション研究会会誌「アンサンブル」 18[2] (2016) 74-81.

Y. Ono, J. Nara, T. Ohno : "Structural Stability and Electronic Structures of a Curved Graphene Sheet on Stepped SiC(0001) Surface" J. Phys. Soc. Jpn. 85[3] (2016) 034707-1.

N. Tajima, T. Kaneko, J. Nara, T. Ohno : "A first principles study on the CVD graphene growth on copper surfaces: A carbon atom incorporation to graphene edges" Surf. Sci. 653 (2016) 123-129.

T. Yamasaki, N. Tajima, T. Kaneko, N. Nishikawa, J. Nara, T. Schimizu, K. Kato, T. Ohno : "4H-SiC Surface Structures and Oxidation Mechanism Revealed by Using First-Principles and Classical Molecular Dynamics Simulations" ICSCRM-2015 MATERIALS SCIENCE FORUM 858 (2016) 429-432.


A. Nakata, D. Bowler, T. Miyazaki : "Optimized multi-site local orbitals in the large-scale DFT program CONQUEST" Phys. Chem. Chem. Phys. 17[47] (2015) 31427-31433.

M. Arisawa, M. Al-amin, T. Honma, Y. Tamenori, S. Arai, N. Hoshiya, T. Sato, M. Yokoyama, A. Ishii, M. Takeguchi, T. Miyazaki, M. Takeuchi, T. Maruko, S. Shuto : "Formation of Self-assembled Multi-layer Stable Palladium Nanoparticle for Ligand-free Coupling Reactions" RSC ADVANCES 5[1] (2015) 676-683.

H. Seo, T. Tsumuraya, M. Tsuchiizu, T. Miyazaki, R. Kato : "Fragment Model Study of Molecular Multi-Orbital System X[Pd(dmit)2]2" J. Phys. Soc. Jpn. 84[4] (2015) 044716-1.

T. Tsumuraya, H. Seo, R. Kato, T. Miyazaki : "First-principles study of hydrogen-bonded molecular conductor κ-H3(Cat-EDT-TTF/ST)2" Phys. Rev. B 92[3] (2015) 035102-1.

R. Arai, R. Tamura, H. Fukuda, J Li, Akiko Saito, Shiori Kaji, Hideki Nakagome, T. Numazawa : “Estimation of magnetocaloric properties by using Monte Carlo method for AMRR cycle” CEC/ICMC 2015 IOP Conf. Series: Materials Science and Engineering 101 (2015) 012118-1.

M. Hase, H. Kuroe, V. Yu, L. Keller, R. Tamura, N. Terada, Y. Matsushita, A. Denni, T. Sekine : "Magnetic structure of the spin-1/2 frustrated quasi-one-dimensional antiferromagnet Cu3Mo2O9: Appearance of a partially disordered state" Phys. Rev. B 92[5] (2015) 054425-1.

S. Toyoizumi, H. Kitazawa, Y. Kawamura, H. Mamiya, N. Terada, R. Tamura, A. Denni, K. Morita, A. Tamaki : “Sample dependence of giant magnetocaloric effect in a cluster-glass system Ho5Pd2” J. Appl. Phys. 117[17] (2015) 17D101-1.


Q. Q. Ge, H. C. Xu, X. P. Shen, M. Xia, B. P. Xie, F. Chen, Y. Zhang, R. Kato, T. Tsumuraya, T. Miyazaki, M. Matsunami, S. Kimura, D. L. Feng : "Angle-resolved photoemission study of the electronic structure of the quantum spin liquid EtMe3Sb[Pd(dmit)2]2" Phys. Rev. B 89[7] (2014) 075105-1.

H-B Cui, T. Tsumuraya, T. Miyazaki, Y. Okano, R. Kato : "Pressure-Induced Metallic Conductivity in the Single Component Molecular Crystal [Ni(dmit)2]" Eur. J. Inorg. Chem. 2014[24] (2014) 3837-3840.

M. Arita, S. Arapan, D. Bowler, T. Miyazaki : "Large-scale DFT simulations with a linear-scaling DFT code Conquest on K-computer" JOURNAL OF ADVANCED SIMULATION IN SCIENCE AND ENGINEERING 1[1] (2014) 87-97.

A. Nakata, D. Bowler, T. Miyazaki : "Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST" J. Chem. Theory Comput 10[11] (2014) 4813-4822.

M. Arita, D. Bowler, T. Miyazaki : "Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms" J. Chem. Theory Comput 10[12] (2014) 5419-5425.

N. Tajima, T. Kaneko, J. Nara, T. Ohno : "A first principles study on CVD graphene growth on copper surface: C-C bonding reactions at graphene edges" SSDM2014 EXTENDED ABSTRACT OF SOLID STATE DEVICE MATERIALS USB (2014) 346-347.

N. Tajima, T. Kaneko, J. Nara, T. Ohno : "Carbon atom reactions in the initial stage of CVD graphene growth on copper: a first principles study" Jpn. J. Appl. Phys 53[5S1] (2014) 05FD08-1.