Publications

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2014年

  1. Tamura, T., Kobayashi, R., Ogata, S., and Ito, A. M. (2014). First-principles investigation of possible clustering of noble gas atoms implanted in bcc tungsten. Modelling and Simulation in Materials Science and Engineering, 22(1), 015002. doi:10.1088/0965-0393/22/1/015002


2013年

  1. Shuji Ogata, Nobuko Ohba, and Takahisa Kouno: Multi-Thousand-Atom DFT Simulation of Li-Ion Transfer through the Boundary between the Solid–Electrolyte Interface and Liquid Electrolyte in a Li-Ion Battery, The Journal of Physical Chemistry C 117, 17960 (2013). http://pubs.acs.org/doi/abs/10.1021/jp405912f
  2. Kobayashi, R., Ohba, N., Tamura, T., & Ogata, S. A Monte Carlo Study of Host-Material Deformation Effect on Li Migration in Graphite, Journal of the Physical Society of Japan, 82, 094603 (2013). doi:10.7566/JPSJ.82.094603


2012年

  1. Yashuhiro Kajima, Miyabi Hiyama, Shuji Ogata, Ryo Kobayashi, and Tomoyuki Tamura: Fast Time-Reversible Algorithms for Molecular Dynamics of Rigid-Body Systems, J. Chem. Phys., Vol. 136, Issue 23 (2012), 234105-1-8.
  2. N. Ohba, S. Ogata, T. Kouno, T. Tamura, and R. Kobayashi, Linear Scaling Algorithm of Real-space Density Functional Theory of Electrons with Correlated Overlapping Domains, Computer Physics Communications (2012) vol. 183 pp. 1664--1673.
  3. T. Tamura, T. Ohwaki, A. Ito, Y. Ohsawa, R. Kobayashi, and S. Ogata, Theoretical Mn K-edge XANES for Li 2MnO 3: DFT + U study, Modelling and Simulation in Materials Science and Engineering (2012) vol. 20 (4) pp. 045006. http://dx.doi.org/10.1088/0965-0393/20/4/045006
  4. N. Ohba, S. Ogata, T. Tamura, R. Kobayashi, S. Yamakawa, and R. Asahi, Enhanced Thermal Diffusion of Li in Graphite by Alternating Vertical Electric Field: A Hybrid Quantum-Classical Simulation Study, Journal of the Physical Society of Japan (2012) vol. 81 pp. 023601.
  5. Ryo Kobayashi, Takahide Nakamura and Shuji Ogata, Concurrent Hybrid Simulation of Fracture Dynamics of Suspended Graphene at Finite Temperatures, Transactions of the Materials Research Society of Japan, 37(1) (2012).


2011年

  1. T. Nakamura, R. Kobayashi, and S. Ogata, Improvement of Coarse-Grained Particle Method for Materials: Finite-Temperature and Inhomogeneity Effects, Computer Modeling in Engineering and Sciences (2011) vol. 73 (4) pp. 357--384.
  2. R. Kobayashi, T. Nakamura, and S. Ogata, A Coupled Molecular Dynamics/Coarse-Grained-Particle Method for Dynamic Simulation of Crack Growth at Finite Temperatures, MATERIALS TRANSACTIONS (2011) vol. 52 (8) pp. 1603-1610, http://dx.doi.org/10.2320/matertrans.M2011116
  3. Tomoyuki Tamura, Masaru Sakurai, Takahide Nakamura, Ryo Kobayashi, and Shuji Ogata: Theoretical mechanical properties of silica glass: first-principles tensile tests, Trans. Mater. Res. Soc. Jpn, Vol.36, No.1 (2011) pp.35-40.
  4. 中村貴英,河野貴久,小林 亮,尾形修司:ハイブリッドシミュレーションに適応した可視化ソフトウェアAkiraの開発,Journal of Computer Chemistry Japan,Vol. 10, No.2 (2011) pp. 59-68.
  5. N. Ohba, S. Ogata, T. Tamura, S. Yamakawa, and R. Asahi:A hybrid quantum-classical simulation study on stress-dependence of Li diffusivity in graphite,Computer Modeling in Engineering & Sciences, Vol. 75, No. 4 (2011) pp. 247-266.
  6. Yasuhiro Kajima, Miyabi Hiyama, Shuji Ogata, and Tomoyuki Tamura: Exactly Time-Reversible Molecular Dynamics Algorithm for Rigid-Body Systems, J. Phys. Soc. Jpn,, Vol. 80 (2011), pp. 114002-1-7.


2010年

  1. S. Ogata, Y. Abe, N. Ohba, R. Kobayashi, Stress-induced nano-oxidation of silicon by diamond-tip in moisture environment: A hybrid quantum-classical simulation study, Journal of Applied Physics (2010) vol. 108 pp. 064313.
  2. R. Kobayashi, T. Nakamura, and S. Ogata, A simple dynamical scale-coupling method for concurrent simulation of hybridized atomistic/coarse-grained-particle system, International Journal for Numerical Methods in Engineering (2010) vol. 83 (2) pp. 249--268, http://dx.doi.org/10.1002/nme.2846
  3. Y. Inoue, R. Kobayashi, S. Ogata, and T. Gotoh, Numerical Simulation of Fluid Induced Vibration of Graphenes at Micron Scales, Computer Modeling in Engineering and Sciences (2010) vol. 63 (2) pp. 137--162.


2009年

  1. T. Nakamura, R. Kobayashi, and S. Ogata, Recursive Coarse-Grained Particle Method for Inhomogeneous Materials: Re-formulation Based on Atom-Relaxation, MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS (2009) vol. 1130 pp. W01-09.
  2. S. Ogata, Y. Abe, and R. Kobayashi, Adaptive Hybridization of Density-Functional Theory and Molecular Dynamics: Reaction of Pressurized Water Molecule Trapped in Between Nano-Structured Diamond and Silicon, MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS (2009) vol. 1130 pp. W06-32.
  3. S. Ogata, R. Kobayashi, and T. Gotoh, A Suite of Hybrid Simulation Schemes for Nano-to-Micrometer Scale Processes at Solid-Fluid Interfaces, Prog. Theor. Phys. Suppl. (2009) vol. 178 pp. 149--156.
  4. Yingwen Song, Yoshio Tanaka, Hiroshi Takemiya, Hidemoto Nakada, Satoshi Sekiguchi, Aiichiro Nakano, and Shuji Ogata: The Development and Evaluation of An Integrated Framework Supporting Sustainable Execution for Large-Scale Computations on Grids, International Journal of Computational Science, Vol. 3, No.1 (2009) pp. 18-31
  5. Kenji Tsuruta, Toshiyuki Koyama, and Shuji Ogata: Classical and Hybrid Density-Functional/Classical molecular Dynamics Study of Dislocation Core in Alumina Ceramic, Materials Transaction,Vol. 50, No. 5 (2009) pp. 1015-1018.


2008年

  1. Takahisa Kouno and Shuji Ogata: Activation Energy for Oxygen Diffusion in Strained Silicon: A Hybrid Quantum-Classical Simulation Study with the Nudged Elastic Band Method, J. Phys. Soc. Jpn, Vol. 77, No.5 (2008) pp. 054708-1-10.
  2. R. Kobayashi, T. Nakamura, and S. Ogata, Development and Implementation of Recursive Coarse-Grained Particle Method for Meso-Scale Simulation, MATERIALS TRANSACTIONS (2008) vol. 49 (11) pp. 2541-2549, http://dx.doi.org/10.2320/matertrans.MB200813
  3. Y. Inoue, J. Tanaka, R. Kobayashi, S. Ogata, and T. Gotoh, Multiscale Numerical Simulation of Fluid-Solid Interaction, MATERIALS TRANSACTIONS (2008) vol. 49 (11) pp. 2550-2558, http://dx.doi.org/10.2320/matertrans.MB200814
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