2017

R. Tamura, K. Hukushima : "Method for Estimating Spin-Spin Interactions from Magnetization Curves" Phys. Rev. B 95[6] (2017) 064407-1.
DOI:10.1103/PhysRevB.95.064407

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.
DOI:10.1088/1361-648X/aa5f91

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.
DOI:10.1002/qua.25307


2016

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.
DOI:10.1103/PhysRevB.94.134401

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.
DOI:10.1002/jcc.24357

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.
DOI:10.7566/JPSJ.85.034707

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.
DOI:10.1016/j.susc.2016.06.012

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.
DOI:10.4028/www.scientific.net/MSF.858.429


2015

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.
DOI:10.1039/c5cp00934k

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.
DOI:10.1039/c4ra11215f

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.
DOI:10.7566/JPSJ.84.044716

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.
DOI:10.1103/PhysRevB.92.035102

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.
DOI:10.1088/1757-899X/101/1/012118

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.
DOI:10.1103/PhysRevB.92.054425

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.
DOI:10.1063/1.4906296


2014

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.
DOI:10.1103/PhysRevB.89.075105

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.
DOI:10.1002/ejic.201400130

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.
DOI:10.15748/jasse.1.87

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.
DOI:10.1021/ct5004934

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.
DOI:10.1021/ct500847y

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.
DOI:10.7567/JJAP.53.05FD08