FMOプログラムABINIT-MPの開発状況と機械学習との連携

Translated title of the contribution: Current Status of ABINIT-MP as a FMO Program and Related Works with Machine Learning

望月 祐志, 福澤 薫, 田中 成典, 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

    Research output: Contribution to journalArticlepeer-review

    Abstract

    <p>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.</p>
    Translated title of the contributionCurrent Status of ABINIT-MP as a FMO Program and Related Works with Machine Learning
    Original languageJapanese
    Pages (from-to)119-122
    Number of pages4
    JournalJournal of Computer Chemistry, Japan
    Volume16
    Issue number5
    DOIs
    Publication statusPublished - 2017

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