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RIKEN Center for Computational Science Computational Materials Science Research Team

Team Leader: Seiji Yunoki (D.Eng.)

Research Summary

Seiji  Yunoki(D.Eng.)

The main purpose of our research is to develop new numerical methods to understand new quantum states of matter in a wide range of quantum many-body systems, including solid state materials, nano-sized matters, and cold atoms. Using various numerical techniques, we study emergent quantum phenomena that appear as a result of collective, many-body effects. To make the most of the full power of RIKEN's K computer, we are developing new numerical algorithms and computational codes for quantum systems in general. For the next several years, our main focus will be on (i) materials design for strongly correlated materials, (ii) searching for new quantum states of matter in many-body quantum systems, and (iii) developing new numerical methods, algorithms, and computational codes for strongly correlated quantum systems.

Main Research Fields

  • Interdisciplinary Science & Engineering


  • Condensed matter physics
  • Materials science

Selected Publications

  • 1.M. Khazaei, A. Ranjibar, M. Arai, T. Sasaki, S. Yunoki:
    "Electronic properties and applications of MXenes: a theoretical review"
    J. Mater. Chem. C 5, 2488 (2017)
  • 2.Y. Otsuka, S. Yunoki, S. Sorella:
    "Universal quantum criticality in metal-insulator transition of two-dimensional interacting Dirac electrons"
    Physical Review X 6, 011029 (2016)
  • 3.M. Khazaei, M. Arai, T. Sasaki, A. Ranjbar, Y. Liang, S. Yunoki:
    "OH-terminated two-dimensional transition metal carbides and nitrides as ultralow work function materials"
    Physical Review B 92, 075411 (2015)
  • 4.S. Sota, S. Yunoki, T. Tohyama:
    "Density-matrix renormalization group study of third harmonic generation in one-dimensional Mott insulator coupled with phonon"
    Journal of the Physical Society Japan 84, 054403 (2015)
  • 5.G. Mazzola, S. Yunoki, S. Sorella:
    "Unexpectedly high pressure for molecular dissociation in liquid hydrogen by electric simulation"
    Nature Communications 5, 3487 (2014)
  • 6.S. Zhang, S. Yamagiwa, M. Okumura, S. Yunoki:
    "Kernel polynomial method on GPU"
    International Journal of Parallel Programming 41, 59 (2013)
  • 7.S. Sorella, Y. Otsuka, S. Yunoki:
    "Absence of a Spin Liquid Phase in the Hubbard Model on the Honeycomb Lattice"
    Scientific Reports 2, 992 (2012)

Recent Research Results

Related Links

Lab Members

Principal investigator

Seiji Yunoki
Team Leader

Core members

Yuichi Otsuka
Research Scientist
Hiroshi Ueda
Research Scientist
Shigetoshi Sota
Research Scientist
Mohammad Khazaei
Research Scientist
Akiko Masaki
Special Postdoctoral Researcher
Ahmad Ranjbar
Postdoctoral Researcher
Takami Tohyama
Senior Visiting Scientist
Yutaka Imamura
Visiting Scientist
Kazuhiro Seki
Visiting Scientist

Contact Information

7-1-26 Minatojima-minami-machi,
Chuo-ku, Kobe, Hyogo
650-0047, Japan
Email: yunoki [at] riken.jp