RIKEN Center for Computational Science Computational Molecular Science Research Team

Team Leader: Takahito Nakajima (D.Eng.)

Japanese Page

Research Summary

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

Keywords

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).

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

Careers

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