Centers & Labs

RIKEN Center for Computational Science

Computational Molecular Science Research Team

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

We are chiefly interested in theoretical and computational molecular science based on quantum chemistry. Our main background is molecular orbital theory. In particular, we aim to develop interdisciplinary research that combines quantum chemistry with other research fields such as condensed matter physics and computer science. With the emergence of peta-scale computing platforms, we are entering a new period of modeling. Computer simulations of larger, more complicated, and more realistic systems than ever before can now be carried out. To benefit fully from supercomputers K and Fugaku, we are forging a new molecular science based on original theorizing and employment of our K computer-compatible software that can predict outcomes of molecular experiments.

In leading the way toward a new frontier of theoretical and computational molecular science, the project involves the novel development of theory, algorithms, and software, which will be realized through the collaborative use of K and Fugaku across the fields of computational science and computer science. The specific topics involve: (1) Development of large-scale molecular theory to realize first-principles molecular calculations with tens of thousands of atoms. (2) Development of a highly-accurate molecular theory which is applicable to complicated molecular systems. (3) Development of relativistic molecular theory to accurately treat heavy-element molecular systems. (4) Development of a new program package for molecular theory:“NTChem”. (5) Applications for molecular systems to clarify the mechanism of their chemical reaction and functionality.

Main Research Field

Chemistry

Related Research Fields

Mathematical and physical sciences

Keywords

  • Quantum chemistry
  • Theoretical molecular science
  • Computational molecular science

Selected Publications

  1. K. Sawada, T. Nakajima.:
    "High-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysis"
    APL Mater. 6, 101103 (2018).
  2. W. Dawson, T. Nakajima.:
    "Massively parallel sparse matrix function calculations with NTPoly"
    Comput. Phys. Commun. 225, 154-165 (2018).
  3. T. Shimazaki, M. Tashiro, T. Nakajima.:
    "Theoretical study on mesoscopic-size impurity effects in the charge separation process of organic photocells"
    Phys. Chem. Chem. Phys. 20, 14846-14854 (2018).
  4. 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).
  5. 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).
  6. R. Maitra, T. Nakajima.:
    "Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing"
    J. Chem. Phys. 147, 204108 (2017).
  7. 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).
  8. 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).
  9. 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).
  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).

Lab Members

Principal Investigator

Takahito Nakajima
Team Leader

Core Members

Noriyuki Minezawa
Research Scientist
Takehiro Yonehara
Research Scientist
Atsushi Tokuhisa
Research Scientist
William Dawson
Postdoctoral Researcher
Wataru Uemura
Postdoctoral Researcher
Nobuki Inoue
Postdoctoral Researcher
Takahide Matsuoka
Postdoctoral Researcher
Subrata Tewary
Postdoctoral Researcher
Eisuke Kawashima
Postdoctoral Researcher
Kizashi Yamaguchi
Senior Visiting Scientist
Kazuo Kitaura
Senior Visiting Scientist
Marek Janusz Wojcik
Senior Visiting Scientist
Yasushi Okuno
Senior Visiting Scientist
Muneaki Kamiya
Visiting Scientist
Yutaka Nakatsuka
Visiting Scientist
Yasutaka Kitagawa
Visiting Scientist
Takashi Kawakami
Visiting Scientist
Jong-Won Song
Visiting Scientist
Bun Chan
Visiting Scientist
Rahul Maitra
Visiting Scientist