Tentative Page of ELSES, Extra-Large-Scale Electronic Structure calculation

Introduction

Information for the consortium members

Recent and selected papers for applications and methodologies

• " 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, 165502/1-5 (2012) (open access); Preprint (arXiv:1202.0098)
• (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). ,
• (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). ,
• " 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)
• " 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)
• " 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)
• " 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)
• " 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)
• (Brief review for non-academic readers) " 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
• " 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 (arXiv:1609.08377)
• " Nanosecond quantum molecular dynamics simulations of the lithium superionic conductor Li_4-xGe_1-xP_xS₄ "
  Shinya Nishino, Takeo Fujiwara, and Hisatsugu Yamasaki,
  Phys. Rev. B 90, 024303 (2014)
  
• " 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)
• (Review) " 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)
• " Domain boundary formation in helical multishell gold nanowire "
  Takeo Hoshi, Takeo Fujiwara
  J. Phys.: Condens. Matter 21, 272201(2009) ; Preprint (arXiv:0903.1819)
• " Two-stage formation model and helicity of gold nanowires "
  Y. Iguchi, T. Hoshi, T. Fujiwara
  Phys. Rev. Lett. 99, 125507/1-4 (2007); Preprint (arXiv:cond-mat/0611738)
• " 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)
  

Links

• Paper list
• ELSES Matrix Library ( A sparse matrix data library for numerical researchers )
• ELSES page on MateriApps ( A portal site of material science simulation )
• Takeo Hoshi (Tottori University)
• The old English page; The old Japanese page.