[Published online Journal of Computer Chemistry, Japan Vol.25, 7-14, by J-STAGE]
<Title:> FMOプログラムABINIT-MPの整備状況2025
<Author(s):> 望月 祐志, 中野 達也, 坂倉 耕太, 土居 英男, 奥脇 弘次, 福澤 薫, 加藤 季広, 成瀬 彰, 星野 哲也, 大島 聡史, 滝沢 寛之, 中島 研吾, 片桐 孝洋
<Corresponding author E-Mill:> fullmoon(at)rikkyo.ac.jp
<Abstract:> The next version of ABINIT-MP, Open Version 2 Revision 12, is scheduled for release in spring 2026. We are also planning Revision 16, which will incorporate GPU acceleration for MP2 energy calculations. In parallel, we are preparing the Version 3 series to support open-shell and multireference systems. Furthermore, development has begun on FMO-X, a new implementation designed for GPU environments from the outset. This paper presents an overview of these developments.
<Keywords:> キーワードFragment molecular orbital, FMO, ABINIT-MP, GPU, Python
<URL:> https://www.jstage.jst.go.jp/article/jccj/25/1/25_2026-0001/_article/-char/ja/
<Title:> FMOプログラムABINIT-MPの整備状況2025
<Author(s):> 望月 祐志, 中野 達也, 坂倉 耕太, 土居 英男, 奥脇 弘次, 福澤 薫, 加藤 季広, 成瀬 彰, 星野 哲也, 大島 聡史, 滝沢 寛之, 中島 研吾, 片桐 孝洋
<Corresponding author E-Mill:> fullmoon(at)rikkyo.ac.jp
<Abstract:> The next version of ABINIT-MP, Open Version 2 Revision 12, is scheduled for release in spring 2026. We are also planning Revision 16, which will incorporate GPU acceleration for MP2 energy calculations. In parallel, we are preparing the Version 3 series to support open-shell and multireference systems. Furthermore, development has begun on FMO-X, a new implementation designed for GPU environments from the outset. This paper presents an overview of these developments.
<Keywords:> キーワードFragment molecular orbital, FMO, ABINIT-MP, GPU, Python
<URL:> https://www.jstage.jst.go.jp/article/jccj/25/1/25_2026-0001/_article/-char/ja/
