Centers & Labs

RIKEN Advanced Institute for Computational Science

Computational Molecular Science Research Team

Team Leader: Takahito Nakajima (D.Eng.)
Takahito  Nakajima(D.Eng.)

The primary goal of the present project is to develop our own theoretical and computational molecular theory in order to perform first-principle calculations on large-size and complicated molecular systems including nano- and bio-materials. The project involves the novel development of theory, algorithm, and software, which will be made possible through the collaborative use of the K computer across the fields of computational science and computer science. We hope to lead the way toward a new frontier of computational molecular science.

Main Research Field


Related Research Fields

Mathematical and physical sciences

Research Subjects

  • Development of high-performance software package for quantum molecular simulation
  • Development of large-scale molecular theory
  • Development of relativistic molecular theory

Selected Publications

  1. 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).
  2. Y. Imamura, M. Kamiya, T. Nakajima.:
    “Two-component Relativistic Time-dependent Density Functional Theory Study on Spin-forbidden Transitions for Metal Polypyridyl Complexes”
    Chem. Phys. Lett. 635, 152-156 (2015).
  3. M. Shoji, H. Isobe, T. Nakajima, K. Yamaguchi.:
    “Full Geometry Optimizations of the CaMn4O4 Model Cluster for the Oxygen Evolving Complex of Photosystem II”
    Chem. Phys. Lett. 640, 23-30 (2015).
  4. N. Takagi, K. Ishimura, M. Matsui, R. Fukuda, T. Matsui, T. Nakajima, M. Ehara, S. Sakaki.:
    “How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A Theoretical Study”
    J. Am. Chem. Soc. 137, 8593-8602 (2015).
  5. T. Shimazaki, T. Nakajima.:
    “Theoretical study of exciton dissociation through hot states at donor-acceptor interface in organic photocell”
    Phys. Chem. Chem. Phys. 17, 12538 (2015).
  6. M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, T. Nakajima, K. Yamaguchi.:
    “Large Scale QM/MM Calculations of Oxygen Evolving Complex of Photosystem II. Elucidation of Hydrogen Bonding Networks for Proton Transfer and Water Inlet Channels for Water Oxidation”
    Advances in Quantum Chemistry, 70, 325-413 (2015).
  7. M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, T. Nakajima, K. Yamaguchi.:
    “Theoretical modelling of biomolecular systems I. Large-scale QM/MM calculations of hydrogen-bonding networks of the oxygen evolving complex of photosystem II”
    Mol. Phys. 113, 359-384 (2015).
  8. M. Katouda, T. Nakajima.:
    “MPI/OpenMP hybrid parallel algorithm of resolution of identity second-order Moller-Plesset perturbation calculation for massively parallel multicore supercomputers”
    J. Chem. Theory Comput. 9, 5373-5380 (2013).
  9. Y. Nakatsuka, T. Nakajima.:
    “Relativistic diffusion Monte Carlo method: Zeroth-order regular approximation-diffusion Monte Carlo method in a spin-free formalism”
    J. Chem. Phys. 137, 154103 (6 pages) (2012).
  10. T. Nakajima, K. Hirao.:
    “The Douglas-Kroll-Hess approach”
    Chem. Rev. 112, 385-402 (2012).

Lab Members

Principal Investigator

Takahito Nakajima
Team Leader

Core Members

Tomomi Shimazaki
Research Scientist
Noriyuki Minezawa
Research Scientist
Takehiro Yonehara
Research Scientist
Tomoki Kobori
Postdoctoral Researcher
Michio Katouda
Postdoctoral Researcher
Taichi Kosugi
Postdoctoral Researcher
Keisuke Sawada
Postdoctoral Researcher
William Dawson
Postdoctoral Researcher
Wataru Uemura
Postdoctoral Researcher
Jong-Won Song
Senior Visiting Scientist
Kizashi Yamaguchi
Senior Visiting Scientist
Junya Hasegawa
Senior Visiting Scientist
Yu Takano
Senior Visiting Scientist
Kazuo Kitaura
Senior Visiting Scientist
Takashi Kawakami
Visiting Scientist
Yutaka Nakatsuka
Visiting Scientist
Satoshi Maeda
Visiting Scientist
Muneaki Kamiya
Visiting Scientist
Yasutaka Kitagawa
Visiting Scientist
Bun Chan
Visiting Scientist

Contact information


Email: nakajima [at]

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