FMOプログラムABINIT-MPの開発状況と機械学習との連携

望月 祐志; 坂倉 耕太; 秋永 宜伸; 加藤 幸一郎; 渡邊 啓正; 沖山 佳生; 中野 達也; 古明地 勇人; 奥沢 明; 福澤 薫; 田中 成典

doi:10.2477/jccj.2017-0051

Letters (Selected Paper)

Current Status of ABINIT-MP as a FMO Program and Related Works with Machine Learning

Yuji MOCHIZUKI, Kota SAKAKURA, Yoshinobu AKINAGA, Kouichiro KATO, Hiromasa WATANABE, Yoshio OKIYAMA, Tatsuya NAKANO, Yuto KOMEIJI, Akira OKUSAWA, Kaori FUKUZAWA, Shigenori TANAKA

Author information

Yuji MOCHIZUKI
[in Japanese]
[in Japanese]
Kota SAKAKURA
[in Japanese]
Yoshinobu AKINAGA
[in Japanese]
Kouichiro KATO
[in Japanese]
Hiromasa WATANABE
[in Japanese]
Yoshio OKIYAMA
[in Japanese]
Tatsuya NAKANO
[in Japanese]
Yuto KOMEIJI
[in Japanese]
Akira OKUSAWA
[in Japanese]
Kaori FUKUZAWA
[in Japanese]
[in Japanese]
Shigenori TANAKA
[in Japanese]

Keywords: キーワード：Fragment molecular orbital, FMO, ABINIT-MP, Interaction energy, Machine learning

JOURNAL FREE ACCESS FULL-TEXT HTML

2017 Volume 16 Issue 5 Pages 119-122

DOI https://doi.org/10.2477/jccj.2017-0051

Details

Abstract

We have been developing the ABINIT-MP program for the fragment molecular orbital (FMO) method. The list of inter-fragment interaction energies (IFIEs) is available from FMO calculations and is useful in analyzing the nature of interactions in a given target system. In this Letter, we summarize the current status of ABINIT-MP and also the machine-learning assisted analyses of IFIE data.

Fullsize Image

Corresponding author

Correction information