Centers & Labs

RIKEN Center 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


  • Theoretical molecular science
  • Computational molecular science

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. T. Nakajima
    “An extrapolation scheme for solid-state NMR chemical shift calculations”
    Chem. Phys. Lett. 677, 99–106 (2017).
  5. 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).
  6. B. Chan, Y. Kawashima, M. Katouda, T. Nakajima, K. Hirao
    “From C60 to infinity: Large-scale quantum chemistry calculations of the heats of formation of higher fullerenes”
    J. Am. Chem. Soc. 138, 1420–1429 (2016).
  7. T. Shimazaki, T. Nakajima
    “A theoretical study on hot charge-transfer states and dimensional effects of organic photocells based on the ideal diode model”
    Phys. Chem. Chem. Phys. 19, 12517–12526 (2017).
  8. M. Katouda, A. Naruse, Y. Hirano, T. Nakajima
    “Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers”
    J. Comput. Chem. 37, 2623−2633 (2016).
  9. Y. Akinaga, T. Nakajima
    “Two-component relativistic equation-of-motion coupled-cluster methods for excitation energies and ionization potentials of atoms and molecules”
    J. Phys. Chem. A 121, 827–835 (2017).
  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

Atsushi Tokuhisa
Research Scientist
Noriyuki Minezawa
Research Scientist
Takehiro Yonehara
Research Scientist
Keisuke Sawada
Postdoctoral Researcher
William Dawson
Postdoctoral Researcher
Wataru Uemura
Postdoctoral Researcher
Subrata Tewary
Postdoctoral Researcher
Kizashi Yamaguchi
Senior Visiting Scientist
Marek Janusz Wojcik
Senior Visiting Scientist
Jong-Won Song
Senior Visiting Scientist
Yasushi Okuno
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
Bun Chan
Visiting Scientist
Yasutaka Kitagawa
Visiting Scientist
Rahul Maitra
Visiting Scientist