Papers for applications and methodologies [partially japanese]

• " Performance prediction of massively parallel computation by Bayesian inference "
  Hisashi Kohashi, Harumichi Iwamoto, Takeshi Fukaya, Yusaku Yamamoto, Takeo Hoshi,
  JSIAM Letters 14, 13-16 (2022) (open access)
  
  
• " A parallelizable energy-preserving integrator MB4 and its application to quantum-mechanical wavepacket dynamics "
  Tsubasa Sakai, Shuhei Kudo, Hiroto Imachi, Yuto Miyatake, Takeo Hoshi, Yusaku Yamamoto,
  Japan J. Indust. Appl. Math. 38, 105-123 (2021)
  
  
• " K_omega - Open-source library for the shifted Krylov subspace method of the form (zI-H)x=b "
  Takeo Hoshi, Mitsuaki Kawamura, Kazuyoshi Yoshimi, Yuichi Motoyama, Takahiro Misawa, Youhei Yamaji, Synge Todo, Naoki Kawashima, Tomohiro Sogabe,
  Comp. Phys. Commun. 258, 107536 (2021) (open access)
  
  
• " (Japanese) メニーコア型スーパーコンピュータにおける100 ナノメートル電子状態計算の強スケーリング性 "
  星健夫, 角田皓亮
  スーパーコンピューティングニュース 23, 15-19 (2021) (open access)
  
  
• " Computational study for electrical conductivity properties of organic semiconducting polymers and metal complex-host systems "
  Masaya Ishida, Michiaki Arita, Shinya Nishino, Takeo Hoshi,
  HPCI Research Report 6, 15-20 (2021) (open access)
  
  
• (Review) " Recent progress in large-scale electronic state calculations and data-driven sciences "
  Takeo Hoshi and Satoshi Itoh,
  in Handbook of Silicon Based MEMS Materials and Technologies 3rd Ed. Elsevier (2020). ,
  
  
• " Computational study for electrical and optical properties of organic semiconducting polymers "
  Masaya Ishida, Shinya Nishino, Yukiya Abe, Takeo Hoshi,
  HPCI Research Report 4, 37-42 2019 (open access)
  
  
• (Review) " Numerical methods for large scale electronic state calculation on supercomputer "
  Takeo Hoshi, Yusaku Yamamoto, Tomohiro Sogabe, Kohei Shimamura, Fuyuki Shimojo, Aiichiro Nakano, Rajiv Kalia, Priya Vashishta,
  in 21st Century Nanoscience – A Handbook: Nanophysics Sourcebook (Volume One) CRC Press (2019). ,
  
  
• " EigenKernel - A middleware for parallel generalized eigenvalue solvers to attain high scalability and usability "
  Kazuyuki Tanaka, Hiroto Imachi, Tomoya Fukumoto, Takeshi Fukaya, Yusaku Yamamoto, Takeo Hoshi,
  Japan J. Indust. Appl. Math 36 719 - 742 (2019) (open access)
  Preprint (arxiv:1806.00741)
  
  
• " Numerical aspect of large-scale electronic state calculation for flexible device material "
  Takeo Hoshi, Hiroto Imachi, Akiyoshi Kuwata, Kohsuke Kakuda, Takatoshi Fujita, Hiroyuki Matsui,
  Japan J. Indust. Appl. Math 36 685 - 698 (2019) (open access)
  Preprint (arxiv:1808.02027)
  
  
• " Computational study for electrical and optical properties of organic semiconducting polymers "
  Masaya Ishida, Shinya Nishino, Yukiya Abe, Takeo Hoshi,
  HPCI Research Report 4 37 - 42 (2019) (open access)
  
  
• " Total-energy assisted tight-binding method based on local density approximation of density functional theory "
  Takeo Fujiwara, Shinya Nishino, Susumu Yamamoto, Takashi Suzuki, Minoru Ikeda, and Yasuaki Ohtani,
  J. Phys. Soc. Jpn. 87, 064802/1-10 (2018) (open access)
  
  
• " Solution of the k-th eigenvalue problem in large-scale electronic structure calculations "
  Dongjin Lee, Takeo Hoshi, Tomohiro Sogabe, Yuto Miyatake, Shao-Liang Zhang,
  J. Comp. Phys. 371, 618-632 (2018)
  https://doi.org/10.1016/j.jcp.2018.06.002
  Preprint (http://arxiv.org/abs/1710.05134)
  
  
• " Efficient methods for computing integrals in electronic structure calculations "
  Hisashi Kohashi, Kosuke Sugita, Masaaki Sugihara and Takeo Hoshi,
  JSIAM Letters 9, pp.81-84 (2017).
  
  
• (One-page review) " Joint Research Highlight: Development of Numerical Library K_omega ver. 1 and Quantum Lattice Solver H_phi ver. 2 "
  Takeo Hoshi and Youhei Yamaji,
  ISSP ACTIVITY REPORT 2016, p.31, (2017)
  
  
• (D. Thesis) " Numerical Methods for Large-scale Quantum Material Simulations "
  Hiroto Imachi, Tottori University, 17. Jan. 2017.
  (JAPANESE brief report on D. Thesis: 審査結果要旨)
  
  
• [ENGLISH][two-page review]
  " Investigating Electron Waves that Propagate through Material, Using K computer "
  Research Organization for Information, Science and Technology (RIST), Research Achievements Using the HPCI System Including K computer (Vol. IV) , May 2017
  
  
• [JAPANESE][two-page review]
  " 物質中を走る電子の波を「京」で探る "
  高度情報科学技術研究機構(RIST), 「『京』を中核とするHPCI利用研究課題成果事例集IV」 , 2017年1月
  
  
  
• " Extremely scalable algorithm for 10⁸-atom quantum material simulation on the full system of the K computer "
  Takeo Hoshi, Hiroto Imachi, Kiyoshi Kumahata, Masaaki Terai, Kengo Miyamoto, Kazuo Minami and Fumiyoshi Shoji, Proc. ScalA16 in SC16, pp.33-40, (2016); Preprint (http://arxiv.org/abs/1609.08377)
  
  
• " One-hundred-nm-scale electronic structure and transport calculations of organic polymers on the K computer "
  Hiroto Imachi, Seiya Yokoyama, Takami Kaji, Yukiya Abe, Tomofumi Tada, Takeo Hoshi,
  AIP Conf. Proc. 1790, 020010, 4pp. (2016)
  Preprint (http://arxiv.org/abs/1603.09616)
  
  
• " Hybrid numerical solvers for massively parallel eigenvalue computation and their benchmark with electronic structure calculations "
  Hiroto Imachi and Takeo Hoshi,
  J. Inf. Process. 24, pp. 164 -- 172 (2016). (Open Access)
  Preprint (http://arxiv.org/abs/1504.06443)
  
  
• " Efficient numerical solver for first-principles transport calculation based on real-space finite-difference method "
  Shigeru Iwase, Takeo Hoshi, Tomoya Ono,
  Phys. Rev. E 91, 063305, 9pp. (2015)
  Preprint (http://arxiv.org/abs/1502.00081)
  
  
• " Parameter determination procedure for extended Hückel approximation and its application for solid-state electrolytes "
  Shinya Nishino , Takeo Fujiwara, Naoki Watanabe, Susumu Yamamoto,
  J. Mol. Model. 21, 169, 13pp. (2015).
  
  
  
• " Novel linear algebraic theory and one-hundred-million-atom quantum material simulations on the K computer "
  Takeo Hoshi, Tomohiro Sogabe, Takafumi Miyata, Dongjin Lee, Shao-Liang Zhang, Hiroto Imachi, Yoshifumi Kawai, Yohei Akiyama, Keita Yamazaki, Seiya Yokoyama, PoS 202, 065, 13.pp (2014).
  Preprint (http://arxiv.org/abs/1402.7285)
  
  
• " Nanosecond quantum molecular dynamics simulations of the lithium superionic conductor Li_4−xGe_1−xP_xS₄ "
  S. Nishino, T. Fujiwara, and H. Yamasaki,
  Phys. Rev. B 90, 024303 (2014)
  ( DOI :10.1103/PhysRevB.90.024303)
  
  
• " Novel linear algebraic theory and one-hundred-million-atom electronic structure calculation on the K computer "
  Takeo Hoshi, Keita Yamazaki, Yohei Akiyama,
  JPS Conf. Proc. 1, 016004, 4pp. (2014)
  ( DOI :10.7566/JPSCP.1.016004)
  Preprint (http://arxiv.org/abs/1307.3218)
  
  
• " An interior eigenvalue problem from electronic structure calculations "
  Dongjin Lee, Takafumi Miyata, Tomohiro Sogabe, Takeo Hoshi, Shao-Liang Zhang,
  Japan J. Indust. Appl. Math. 30, pp 625-633 (2013)
  
  
• " Ten-million-atom electronic structure calculations on the K computer with a massively parallel order-N theory "
  Takeo Hoshi, Yohei Akiyama, Tatsunori Tanaka and Takahisa Ohno,
  J. Phys. Soc. Jpn. 82, 023710, 4pp (2013)[FREE ACCESS TO FULL TEXT]
  ( DOI :10.7566/JPSJ.82.023710)
  Preprint (arXiv:1210.1531)
  
  
• " Parametrization scheme with accuracy and transferability for tight-binding electronic structure calculations with extended Hückel approximation and molecular dynamics simulations "
  Shinya Nishino, Takeo Fujiwara
  J. Mol. Model. 19, pp 2363-2373 (2013)
  ( DOI :10.1007/s00894-013-1767-2)
  
  
• " Automatic determination of tight-binding parameters in bulk systems "
  Yasuaki Ohtani, Takeo Fujiwara, Shinya Nishino, Takashi Suzuki, Susumu Yamamoto and Yasunari Zempo,
  MRS Proceedings, 1523 (2013)
  ( DOI :10.1557/opl.2013.555)
  
  
• " Electronic structure calculations and quantum molecular dynamics simulations of the ionic liquid PP13-TFSI "
  Shinya Nishino, Takeo Fujiwara, Hisatsugu Yamasaki, Susumu Yamamoto, Takeo Hoshi
  Solid State Ionics 225, 22–25 (2012)
  ( DOI :10.1016/j.ssi.2012.01.045)
  
  
• " Solution of generalized shifted linear systems with complex symmetric matrices "
  Tomohiro Sogabe, Takeo Hoshi, Shao-Liang Zhang, Takeo Fujiwara
  J. Comp. Phys. 231, 5669-5684 (2012)
  ( DOI :10.1016/j.jcp.2012.04.046)
  
  
• " An order-N electronic structure theory with generalized eigenvalue equations and its application to a ten-million-atom system "
  Takeo Hoshi, Susumu Yamamoto, Takeo Fujiwara, Tomohiro Sogabe, Shao-Liang Zhang,
  J. Phys.: Condens. Matter 24, 165502, 5pp. (2012) [FREE ACCESS TO FULL TEXT]
  [Preprint (arXiv:1202.0098)]
  ( DOI :10.1088/0953-8984/24/16/165502)
  
  
• [JAPANESE]
  「一般化固有値問題に対するArnoldi(M;W;G) 法」
  山下達也, 宮田考史, 曽我部知広, 星健夫, 藤原毅夫, 張紹良
  日本応用数理学会論文誌21, pp 241-254 (2011) [FREE ACCESS TO FULL TEXT]
  (English explanation) " An Arnoldi (M, W, G) Method for Generalized Eigenvalue Problems " Tatsuya Yamashita, Takafumi Miyata, Tomohiro Sogabe, Takeo Fujiwara, Shao-Liang Zhang, Trans of JSIAM 21, 241 (2011);
  
  
• " Efficient and accurate linear algebraic methods for large-scale electronic structure calculations with nonorthogonal atomic orbitals "
  Honghui Teng, Takeo Fujiwara, Takeo Hoshi, Tomohiro Sogabe, Shao-Liang Zhang, Susumu Yamamoto
  Phys. Rev. B 83, 165103, 12pp, (2011)
  [Preprint (arXiv:1101.4768)]
  
  
• " Large scale simulation of quantum mechanical molecular dynamics for nano-polycrystalline diamond "
  T.Hoshi, T.Iitaka, M.Fyta
  J. Phys.: CS 215, 012118 (2010) [FREE ACCESS TO FULL TEXT]
  
  
• " Ultrathin gold nanowires "
  Takeo Hoshi, Yusuke Iguchi and Takeo Fujiwara,
  in Handbook of Nanophysics : Nanotubes and Nanowires , Ed. Klaus D. Sattler, CRC Press, pp.36.1-18, (2010).
  CRC PRESS (ISBN: 9781420075465)
  Preprint (accepted manuscript)
  
  
• " Novel algorithm of large-scale simultaneous linear equations "
  T. Fujiwara, T. Hoshi, S. Yamamoto, T. Sogabe and S-L. Zhang
  J. Phys.: Condens. Matter 22, 074206 (6pp) (2010).
  
  
• " A hierarchical research by large-scale and ab initio electronic structure theories -- Si and Ge cleavage and stepped (111)-2x1 surfaces -- "
  Takeo Hoshi, Masakazu Tanikawa, Akira Ishii
  Physica E 42, pp. 2784-2787 (2010)
  Preprint (arxiv:0912.4970)
  
  
• " Domain boundary formation in helical multishell gold nanowire "
  Takeo Hoshi, Takeo Fujiwara
  J. Phys.: Condens. Matter 21, 272201 (7pp, Fast Track Communication) (2009) [ Animations] [FREE ACCESS TO FULL TEXT]
  Selected for IOP Select
  Preprint (arXiv:0903.1819 [cond-mat.mtrl-sci], poor graphics)
  
  
• " Development of simulation package 'ELSES' for extra-large-scale electronic-structure calculation "
  T. Hoshi and T. Fujiwara
  J. Phys.: Condens. Matter 21, 064233 (4pp) (2009)
  Preprint (arXiv:0808.1353 [cond-mat.mtrl-sci], poor graphics)
  
  
• " On an application of the QMR_SYM method to complex symmetric shifted linear systems "
  T. Sogabe , T. Hoshi, S.-L. Zhang , T. Fujiwara
  Proc. Appl. Math. Mech. 7, 2020081 - 2020082 (2009)
  
  
• " On a weighted quasi-residual minimization strategy of the QMR method for solving complex symmetric shifted linear systems "
  T. Sogabe, T. Hoshi, S.-L. Zhang, and T. Fujiwara
  Electron. Trans. Numer. Anal. 31, pp. 126-140 (2008) [FREE ACCESS TO FULL TEXT]
  
  
• " Large-scale electronic structure calculation theory and applications to nanostructure materials "
  T. Fujiwara and T. Hoshi
  Appl. Surf. Sci. 254, 7781-7785 (2008)
  
  
• " Shifted Conjugate-Orthogonal-Conjugate-Gradient Method and Its Application to Double Orbital Extended Hubbard Model "
  S. Yamamoto, T. Sogabe, T. Hoshi, S.-L. Zhang and T. Fujiwara
  J. Phys. Soc. Jpn. 77,114713, 8pp, (2008)
  Preprint (arXiv:0802.0748 [cond-mat.mtrl-sci], poor graphics)
  
  
• " A numerical method for calculating the Green's function arising from electronic structure theory "
  T. Sogabe, T. Hoshi, S.-L. Zhang, and T. Fujiwara
  Frontiers of Computational Science, pp. 189-195, Ed. Y. Kaneda, H. Kawamura and M. Sasai, Springer Verlag, Berlin Heidelberg (2007)
  Preprint (math.NA/0602652)
  
  
• " Ill-Contact Effects of d-Orbital Channels in Nanometer-Scale Conductor "
  Hiroshi Shinaoka, Takeo Hoshi and Takeo Fujiwara
  J. Phys. Soc. Jpn. 77,114712, 7pp, (2008)
  Preprint (arXiv:0809.3078, Condensed Matter)
  
  
• " Theory of large-scale matrix computation and applications to electronic structure calculation"
  T. Fujiwara, T. Hoshi and S. Yamamoto
  J. Phys.: Condens. Matter 20, 294202, 7pp (2008)
  Preprint (arXiv:0802.0748 [cond-mat.mtrl-sci])
  
  
• " Two-stage formation model and helicity of gold nanowires "
  Y. Iguchi, T. Hoshi, T. Fujiwara
  Phys. Rev. Lett. 99, 125507, pp1-4 (2007)
  Preprint (cond-mat/0611738v2, accepted manuscript)
  
  
• " Accuracy control in ultra-large-scale electronic structure calculation "
  T. Hoshi,
  J. Phys.: Condens. Matter 19 365243, 7pp, (2007)
  Preprint (arXiv:0708.0127 [cond-mat.mtrl-sci], accepted manuscript)
  
  
  
• " Large-scale electronic structure theory for simulating nanostructure process "
  T. Hoshi, T. Fujiwara
  J. Phys.: Condens. Matter 18 10787-10802 (2006)
  Preprint (cond-mat/0610563, accepted manuscript)
  
  
• " Linear algebraic calculation of the Green's function for large-scale electronic structure theory "
  R. Takayama, T. Hoshi, T. Sogabe, S.-L. Zhang, and T. Fujiwara
  Phys. Rev. B 73, 165108, pp.1-9 (2006)
  Journal page, Preprint (cond-mat/0503394)
  
  
• " A numerical method for calculating the Green's function arising from electronic structure theory "
  T. Sogabe, T. Hoshi, S.-L. Zhang, and T. Fujiwara
  in Frontiers of Computational Science, pp. 189-195, Ed. Y. Kaneda, H. Kawamura and M. Sasai, Springer Verlag, Berlin Heidelberg (2007) Preprint (math.NA/0602652)
  
  
• " Large-scale electronic-structure theory and nanoscale defects formed in cleavage process of silicon "
  T. Hoshi, R. Takayama, Y Iguchi and T. Fujiwara,
  Physica B 376-377, pp. 975-978 (2006)
  Preprint (cond-mat/0508277)
  
  
• " Nanoscale structures formed in silicon cleavage studied with large-scale electronic structure calculations:
  Surface reconstruction, steps, and bending "
  T. Hoshi, Y. Iguchi, and T. Fujiwara
  Phys. Rev. B72, 075323 (2005)
  Preprint (cond-mat/0409142)
  
  
• " Krylov subspace method for molecular dynamics simulation based on large-scale electronic structure theory "
  R. Takayama, T. Hoshi, T. Fujiwara,
  J. Phys. Soc. Jpn, vol. 73, No.6, pp.1519-1524 (2004)
  Preprint (cond-mat/0401498)