Development Status of ABINIT-MP in 2023

DOI Web Site 37 References
  • MOCHIZUKI Yuji
    Department of Chemistry, Rikkyo University (Nishi-Ikebukuro 3-34-1, Toshima-ku, Tokyo, 171-8501, Japan) Institute of Industrial Science, The University of Tokyo (Komaba 4-6-1, Meguro-ku, Tokyo, 153-8505, Japan)
  • NAKANO Tatsuya
    National Institute of Health Sciences (Tonomachi 3-25-26, Kawasaki-ku, Kawasaki-shi, Kanagawa, 210-951, Japan)
  • SAKAKURA Kota
    Foundation for Computational Science (Computational Science Center Building 1F, Minatojima-Minamicho 7-1-28, Chuo-ku, Kobe-shi, Hyougo, 650-0047, Japan)
  • OKUWAKI Koji
    Department of Chemistry, Rikkyo University (Nishi-Ikebukuro 3-34-1, Toshima-ku, Tokyo, 171-8501, Japan) JSOL Corporation (KUDAN-KAIKAN TERRACE 11F, Kudan-Minami 1-6-5, Chiyoda-ku,
  • DOI Hideo
    Department of Chemistry, Rikkyo University (Nishi-Ikebukuro 3-34-1, Toshima-ku, Tokyo, 171-8501, Japan)
  • KATO Toshihiro
    Tokyo, 102-0074, Japan)
  • TAKIZAWA Hiroyuki
    NEC Corporation (Shiba 5-7-1, Minato-ku, Tokyo, 108-8001, Tokyo)
  • NARUSE Akira
    Tohoku University Cyberscience Center (Aramaki Aza-Aoba 6-3, Aoba-ku, Sendai-shi, Miyagi, 980-8578, Japan)
  • OHSHIMA Satoshi
    NVIDIA Corporation, Japan (ATT New Building 13 F, Akasaka 2-11-7, Minato-ku, Tokyo, 107-0052, Japan)
  • HOSHINO Tetsuya
    Research Institute for Information Technology, Kyushu University (Motooka 744, Nishi-ku, Fukuoka-shi, Fukuoka, 819-0395, Japan)
  • KATAGIRI Takahiro
    Research Institute for Information Technology, Kyushu University (Motooka 744, Nishi-ku, Fukuoka-shi, Fukuoka, 819-0395, Japan)

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Other Title
  • FMOプログラムABINIT-MPの整備状況2023

Abstract

<p>In August 2023, we released the latest version of our ABINIT-MP program, Open Version 2 Revision 8. In this version, the most commonly used FMO-MP2 calculations are even faster than in the previous Revision 4. It is now also possible to calculate excitation and ionization energies for regions of interest. Improved interaction analysis is also available. In addition, we have started GPU-oriented modifications. In this preliminary report, we present the current status of ABINIT-MP.</p>

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