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The ABINIT-MP Program

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Recent Advances of the Fragment Molecular Orbital Method

Abstract

We have been developing the ABINIT-MP program system as an original code for the fragment molecular orbital (FMO) calculations. ABINIT-MP has several unique features such as a variety of efficient correlated methods and hybrid parallelism. Additionally, an associated graphical user interface (named as BioStation Viewer) has been provided for end-users. In this chapter, we summarize the current features of the ABINIT-MP program. Plans and activities of future developments are addressed as well.

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Acknowledgements

The ABINIT-MP program has been developed with the commitments of many people. The authors would be grateful to Dr. Takatoshi Fujita, Dr. Ikuo Kurisaki, Dr. Hirofumi Watanabe, Prof. Kiyoshi Tanaka, Prof. Eisaku Miyoshi and Prof. Kazuo Kitaura for their scientific contributions. Various financial supports for the developments and applications of ABINIT-MP have been provided; (1) JST-CREST, (2) MEXT projects of FSIS, RSS21, SPIRE and FS2020 (priority issue #6) at the University of Tokyo, (3) Health and Labour Sciences Research Grants of Japan, (4) MEXT/JSPS Kakenhi (Nos. 18066009, 20038044, 23540451 and 16H04635), (5) AMED/BINDS (JP19an0101113) and (6) Rikkyo SFR. The trial usage of the supercomputer Fugaku was provided by RIKEN R-CCS and MEXT under the COVID-19 special research project [138]. Some modules such as numerical quadrature routines for LRD were imported from the SMASH program [130] developed by Dr. Kazuya Ishimura. Finally, YM would sincerely thank Prof. Chisachi Kato and Prof. Shinobu Yoshimura (the University of Tokyo) for continuous encouragements and supports.

Author information

Authors and Affiliations

  1. Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan

    Yuji Mochizuki, Yuji Kato & Koji Okuwaki

  2. Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo, 153-8505, Japan

    Yuji Mochizuki & Kaori Fukuzawa

  3. National Institute of Health Sciences, 3-25-26 Tonomachi, Kawasaki-ku, Kawasaki, Kanagawa, 201-9501, Japan

    Tatsuya Nakano & Yoshio Okiyama

  4. Human Resources Development Group, Foundation for Computational Science, 7-1-28 Minatojima Minamicho, Chuo-ku, Kobe, 650-0047, Japan

    Kota Sakakura

  5. HPC SYSTEMS Inc., 3-9-15 Kaigan, Minato-ku, Tokyo, 108-0022, Japan

    Hiromasa Watanabe

  6. Department of Applied Chemistry, Graduate School of Engineering, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka, 819-0395, Japan

    Koichiro Kato

  7. Center for Molecular Systems (CMS), Kyushu University, 744 Motooka, Nishi-ku, Fukuoka, 819-0395, Japan

    Koichiro Kato

  8. VINAS Co., Ltd., 2-1-31 Dojima, Kita-ku, Osaka-shi, Osaka, 530-0003, Japan

    Yoshinobu Akinaga

  9. NEC Solution Innovators, Ltd., 1-18-6 Shinkiba, Koto-ku, Tokyo, 136-8627, Japan

    Shinya Sato, Jun-inchi Yamamoto, Katsumi Yamashita & Tadashi Murase

  10. Graduate School of Science and Engineering, Kagoshima University, 1-21-40, Korimoto, Kagoshima, 890-0065, Japan

    Takeshi Ishikawa

  11. Biomedical Research Institute, AIST, Tsukuba Central 2, Tsukuba, Ibaraki, 305-8568, Japan

    Yuto Komeiji

  12. Mizuho Information and Research Institute Inc, 2-3 Kanda Nishiki-cho, Chiyoda-ku, Tokyo, 101-8442, Japan

    Naoki Watanabe & Takashi Tsukamoto

  13. Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo, 112-8551, Japan

    Hirotoshi Mori

  14. Graduate School of System Informatics, Department of Computational Science, Kobe University, 1-1 Rokkodai, Nada-ku, Kobe, 657-8501, Japan

    Shigenori Tanaka

  15. Scopion Tech LLC., Okada, Tateyama, Chiba, 294-0024, Japan

    Akifumi Kato

  16. RIKEN, Center for Life Science Technologies, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa, 230-0045, Japan

    Chiduru Watanabe

  17. School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-Ku, Tokyo, 142-8501, Japan

    Kaori Fukuzawa

Authors
  1. Yuji Mochizuki
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  2. Tatsuya Nakano
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  3. Kota Sakakura
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  4. Yoshio Okiyama
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  5. Hiromasa Watanabe
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  6. Koichiro Kato
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Corresponding author

Correspondence to Yuji Mochizuki .

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Editors and Affiliations

  1. Department of Chemistry, Faculty of Science, Rikkyo University, Tokyo, Japan

    Yuji Mochizuki

  2. Graduate School of System Informatics, Kobe University, Kobe, Japan

    Shigenori Tanaka

  3. School of Pharmacy and Pharmaceutical Sciences, Hoshi University, Tokyo, Japan

    Kaori Fukuzawa

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Mochizuki, Y. et al. (2021). The ABINIT-MP Program. In: Mochizuki, Y., Tanaka, S., Fukuzawa, K. (eds) Recent Advances of the Fragment Molecular Orbital Method. Springer, Singapore. https://doi.org/10.1007/978-981-15-9235-5_4

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