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RIKEN Center for Computational Science Computational Molecular Science Research Team

Team Leader: Takahito Nakajima (D.Eng.)

Research Summary

Takahito  Nakajima(D.Eng.)

To lead the way toward a new frontier of theoretical and computational molecular science, our project involves the novel development of theory, algorithm, and software, which will be realized through collaborative use of “Fugaku” across the fields of computational science and computer science. Our main goals are as follows;

  • 1.Innovation of theoretical and computational molecular science based on next-generation molecular theory
    To realize an improved and updated theoretical molecular science by developing our original theorizing to handle large and complicated molecules with high accuracy
  • 2.Development of our own quantum chemistry software “NTChem”
    To provide the users to a high-performance software package for molecular electronic-structure calculations for general purpose
  • 3.Establishment of materials informatics on massively parallel supercomputers
    To develop efficient schemes for materials informatics with high-throughput simulations on “Fugaku”

Main Research Fields

  • Chemistry

Related Research Fields

  • Mathematical & Physical Sciences


  • Quantum chemistry
  • Theoretical molecular science
  • Computational molecular science

Selected Publications

  • 1. W. Dawson, E. Kawashima, L. E. Ratcliff, M. Kamiya, L. Genovese, T. Nakajima.:
    "Complexity reduction in density functional theory: Locality in space and energy."
    J. Chem. Phys. 158, 164114 (2023).
  • 2. N. Inoue, T. Nakajima.:
    "Douglas-Kroll and infinite order two-component transformations of Dirac-Fock operator"
    J. Chem. Phys. 158, 044103 (2023).
  • 3. T. Nakajima, K. Hirao, B. Chan.:
    "Higher-order transition state approximation"
    J. Chem. Phys. 156, 114112 (2022).
  • 4. T. Yonehara, N. Minezawa, T. Nakajima.:
    "Excited-state dynamics in NTChem"
    in Molecular Spectroscopy: A Quantum Chemistry Approach, edited by Y. Ozaki, M. J. Wojcik, J. Popp (Willey), 43–78 (2019).
  • 5. W. Dawson, T. Nakajima.:
    "Massively parallel sparse matrix function calculations with NTPoly"
    Comput. Phys. Commun. 225, 154-165 (2018).
  • 6. M. Kamiya, T. Nakajima.:
    "Relativistic time-dependent density-functional theory for molecular properties"
    in Frontiers of Quantum Chemistry, edited by M. Wojcik, H. Nakatsuji, B. Kirtman, Y. Ozaki (Springer), 223-247 (2018).
  • 7. T. Nakajima, K. Sawada.:
    "Discovery of Pb-free perovskite solar cells via high-throughput simulation on the K computer"
    J. Phys. Chem. Lett. 8, 4826-4831 (2017).
  • 8. R. Maitra, T. Nakajima.:
    "Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing"
    J. Chem. Phys. 147, 204108 (2017).
  • 9. T. Shimazaki, K. Kitaura, D. Fedorov, T. Nakajima.:
    "Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations"
    J. Chem. Phys. 146, 084109 (2017).
  • 10. T. Nakajima, M. Katouda, M. Kamiya, Y. Nakatsuka.:
    "NTChem: A high-performance software package for quantum molecular simulation"
    Int. J. Quantum Chem. 115, 349-359 (2015).

Related Links

Lab Members

Principal investigator

Takahito Nakajima
Team Leader

Core members

William Dawson
Research Scientist
Stanislav Kedzuch
Research Scientist
Nobuki Inoue
Postdoctoral Researcher
Takahide Matsuoka
Postdoctoral Researcher
Eisuke Kawashima
Postdoctoral Researcher
Kimihiko Hirao
Senior Visiting Scientist
Kizashi Yamaguchi
Senior Visiting Scientist
Kazuo Kitaura
Senior Visiting Scientist
Shigeyoshi Sakaki
Senior Visiting Scientist
Muneaki Kamiya
Visiting Scientist
Yasutaka Kitagawa
Visiting Scientist
Takashi Kawakami
Visiting Scientist
Jong-Won Song
Visiting Scientist
Bun Chan
Visiting Scientist
Masayuki Inui
Visiting Scientist
Koichi Toyoda
Visiting Scientist


Position Deadline
Seeking a few Research Scientists or Postdoctoral Researchers (R-CCS2115) Open until filled

Contact Information

7-1-26 Minatojima-minami-machi, Chuo-ku,
Kobe, Hyogo,
650-0047 Japan
Tel: +81-(0)78-940-5534
Email: nakajima [at] riken.jp