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2022 Fiscal Year Annual Research Report

Development of Gaussian-type function based projector-augmented waves method

Research Project

Project/Area Number 21K18931
Research InstitutionNagoya University

Principal Investigator

柳井 毅  名古屋大学, 理学研究科(WPI), 教授 (00462200)

Project Period (FY) 2021-07-09 – 2023-03-31
Keywords密度汎関数理論 / 射影増強波法 / 擬ポテンシャル / 基底関数 / ガウス型関数
Outline of Annual Research Achievements

本研究者はDFT計算プログラムの高速化を可能とするGTF-PAW法の試作的なプログラムを開発してきてる。研究開始時の実装では密度関数ρのみの純粋汎関数に基 づく基礎的なレベルに留まっていた。本研究では目的とする量子化学計算法の全く新しい計算システムの構築を達成するために,本年,以下に示す具体的な手法 開発を通じた研究方法を行ってきた。(1)GTF-PAW法に一般化勾配近似(GGA)レベルの汎関数計算法を実装することに成功した。(2) GTF基底セットの開発:GTF-PAW法では,擬ポテンシャルの対として,ガウス型基底関数 (GTF)が用いられる 。GTF-PAW計算の効率化のためには,その縮約型GTFの最適なパラメータ(基底セット)は,新しく決め直す必要がある。(3) 汎関数モデルの高度化: Hartree-Fock交換をPAW-GTFの枠組みに組み入れる定式・実装を 行う。これにより,最も利用 される混成B3LYP汎関数が実装される。既に試作レベルは達成しているが,これを実践的なコードに完成度を高める。B3LYPレベルのPAW擬ポテンシャルやPAW部分 波のデータセットを元素毎に生成する手法の構築は達成している。 (3)に関しては,本手法の分子系への実装の道筋も立っている。部分的に計算効率が悪いところがあるので,コードの最適化を行った。 (2)に関しては,局所密度近似LDAレベルのガウス型基底関数基底セットおよびポテンシャルの開発が進めら,論文として発表した。

  • Research Products

    (21 results)

All 2023 2022

All Journal Article (18 results) (of which Peer Reviewed: 18 results,  Open Access: 4 results) Presentation (3 results) (of which Int'l Joint Research: 1 results,  Invited: 3 results)

  • [Journal Article] Algorithm for analytic nuclear energy gradients of state averaged DMRG-CASSCF theory with newly derived coupled-perturbed equations2023

    • Author(s)
      Iino Tsubasa、Shiozaki Toru、Yanai Takeshi
    • Journal Title

      The Journal of Chemical Physics

      Volume: 158 Pages: 054107~054107

    • DOI

      10.1063/5.0130636

    • Peer Reviewed
  • [Journal Article] Discovery of 2,6-Dihalopurines as Stomata Opening Inhibitors: Implication of an LRX-Mediated H+-ATPase Phosphorylation Pathway2023

    • Author(s)
      Ueda Ayaka、Aihara Yusuke、Sato Shinya、Kano Keiko、Mishiro-Sato Emi、Kitano Hiroyuki、Sato Ayato、Fujimoto Kazuhiro J.、Yanai Takeshi、Amaike Kazuma、Kinoshita Toshinori、Itami Kenichiro
    • Journal Title

      ACS Chemical Biology

      Volume: 18 Pages: 347~355

    • DOI

      10.1021/acschembio.2c00771

    • Peer Reviewed
  • [Journal Article] Machine‐Learning Classification for the Prediction of Catalytic Activity of Organic Photosensitizers in the Nickel(II)‐Salt‐Induced Synthesis of Phenols2023

    • Author(s)
      Noto Naoki、Yada Akira、Yanai Takeshi、Saito Susumu
    • Journal Title

      Angewandte Chemie International Edition

      Volume: 62 Pages: -

    • DOI

      10.1002/anie.202219107

    • Peer Reviewed
  • [Journal Article] Comment on “Canonical transcorrelated theory with projected Slater-type geminals” [J. Chem. Phys. 136, 084107 (2012)]2023

    • Author(s)
      Masteran Conner、Kumar Ashutosh、Teke Nakul、Gaudel Bimal、Yanai Takeshi、Valeev Edward F.
    • Journal Title

      The Journal of Chemical Physics

      Volume: 158 Pages: 057101~057101

    • DOI

      10.1063/5.0135257

    • Peer Reviewed
  • [Journal Article] Molecular Mechanism of Spectral Tuning by Chloride Binding in Monkey Green Sensitive Visual Pigment2023

    • Author(s)
      Fujimoto Kazuhiro J.、Minowa Fumika、Nishina Michiya、Nakamura Shunta、Ohashi Sayaka、Katayama Kota、Kandori Hideki、Yanai Takeshi
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 14 Pages: 1784~1793

    • DOI

      10.1021/acs.jpclett.2c03619

    • Peer Reviewed
  • [Journal Article] Artificial neural network encoding of molecular wavefunctions for quantum computing2023

    • Author(s)
      Hagai Masaya、Sugiyama Mahito、Tsuda Koji、Yanai Takeshi
    • Journal Title

      Digital Discovery

      Volume: - Pages: -

    • DOI

      10.1039/D2DD00093H

    • Peer Reviewed / Open Access
  • [Journal Article] Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals2023

    • Author(s)
      Uemura Kazuma、Saitow Masaaki、Ishimaru Takaki、Yanai Takeshi
    • Journal Title

      The Journal of Chemical Physics

      Volume: 158 Pages: -

    • DOI

      10.1063/5.0143793

    • Peer Reviewed
  • [Journal Article] In Silico Analysis and Synthesis of Nafamostat Derivatives and Evaluation of Their Anti-SARS-CoV-2 Activity2022

    • Author(s)
      Fujimoto Kazuhiro J.、Hobbs Daniel C. F.、Umeda Miki、Nagata Akihiro、Yamaguchi Rie、Sato Yoshitaka、Sato Ayato、Ohmatsu Kohsuke、Ooi Takashi、Yanai Takeshi、Kimura Hiroshi、Murata Takayuki
    • Journal Title

      Viruses

      Volume: 14 Pages: 389~389

    • DOI

      10.3390/v14020389

    • Peer Reviewed / Open Access
  • [Journal Article] Fluorescent Organic π‐Radicals Stabilized with Boron: Featuring a SOMO-LUMO Electronic Transition2022

    • Author(s)
      Ito Masato、Shirai Shusuke、Xie Yongfa、Kushida Tomokatsu、Ando Naoki、Soutome Hiroki、Fujimoto Kazuhiro J.、Yanai Takeshi、Tabata Kenichi、Miyata Yasuo、Kita Hiroshi、Yamaguchi Shigehiro
    • Journal Title

      Angewandte Chemie International Edition

      Volume: 61 Pages: -

    • DOI

      10.1002/anie.202201965

    • Peer Reviewed
  • [Journal Article] 5-Thiaporphyrinium cation: effect of sulphur incorporation on excited state dynamics2022

    • Author(s)
      Takiguchi Asahi、Inai Naoto、Kang Seongsoo、Hagai Masaya、Lee Seokwon、Yanai Takeshi、Kim Dongho、Shinokubo Hiroshi
    • Journal Title

      Chemical Communications

      Volume: 58 Pages: 5956~5959

    • DOI

      10.1039/D2CC00522K

    • Peer Reviewed
  • [Journal Article] Stochastic evaluation of four-component relativistic second-order many-body perturbation energies: A potentially quadratic-scaling correlation method2022

    • Author(s)
      Cruz J. Csar、Garza Jorge、Yanai Takeshi、Hirata So
    • Journal Title

      The Journal of Chemical Physics

      Volume: 156 Pages: 224102~224102

    • DOI

      10.1063/5.0091973

    • Peer Reviewed
  • [Journal Article] Desulfonylative Coupling of Alkylsulfones with gem-Difluoroalkenes by Visible-Light Photoredox Catalysis2022

    • Author(s)
      Nambo Masakazu、Ghosh Koushik、Yim Jacky C.-H.、Tahara Yasuyo、Inai Naoto、Yanai Takeshi、Crudden Cathleen M.
    • Journal Title

      ACS Catalysis

      Volume: 12 Pages: 9526~9532

    • DOI

      10.1021/acscatal.2c02233

    • Peer Reviewed
  • [Journal Article] A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitals2022

    • Author(s)
      Saitow Masaaki、Uemura Kazuma、Yanai Takeshi
    • Journal Title

      The Journal of Chemical Physics

      Volume: 157 Pages: 084101~084101

    • DOI

      10.1063/5.0094777

    • Peer Reviewed
  • [Journal Article] Structure-Function Study of a Novel Inhibitor of Cyclin-Dependent Kinase C in Arabidopsis2022

    • Author(s)
      Saito Ami N、Maeda Akari E、Takahara Tomoaki T、Matsuo Hiromi、Nishina Michiya、Ono Azusa、Shiratake Katsuhiro、Notaguchi Michitaka、Yanai Takeshi、Kinoshita Toshinori、Ota Eisuke、Fujimoto Kazuhiro J、Yamaguchi Junichiro、Nakamichi Norihito
    • Journal Title

      Plant and Cell Physiology

      Volume: 63 Pages: 1720~1728

    • DOI

      10.1093/pcp/pcac127

    • Peer Reviewed
  • [Journal Article] Machine-Learning- and Knowledge-Based Scoring Functions Incorporating Ligand and Protein Fingerprints2022

    • Author(s)
      Fujimoto Kazuhiro J.、Minami Shota、Yanai Takeshi
    • Journal Title

      ACS Omega

      Volume: 7 Pages: 19030~19039

    • DOI

      10.1021/acsomega.2c02822

    • Peer Reviewed / Open Access
  • [Journal Article] Determination of FRET orientation factor between artificial fluorophore and photosynthetic light-harvesting 2 complex (LH2)2022

    • Author(s)
      Fujimoto Kazuhiro J.、Miyashita Tomoya、Dewa Takehisa、Yanai Takeshi
    • Journal Title

      Scientific Reports

      Volume: 12 Pages: -

    • DOI

      10.1038/s41598-022-19375-2

    • Peer Reviewed
  • [Journal Article] Planarization of a bowl-shaped molecule by triple-decker stacking2022

    • Author(s)
      Kawashima Hiroyuki、Fukui Norihito、Phung Quan Manh、Yanai Takeshi、Shinokubo Hiroshi
    • Journal Title

      Cell Reports Physical Science

      Volume: 3 Pages: 101045~101045

    • DOI

      10.1016/j.xcrp.2022.101045

    • Peer Reviewed / Open Access
  • [Journal Article] Impact of Hydrophobic/Hydrophilic Balance on Aggregation Pathways, Morphologies, and Excited-State Dynamics of Amphiphilic Diketopyrrolopyrrole Dyes in Aqueous Media2022

    • Author(s)
      Fukaya Natsumi、Ogi Soichiro、Sotome Hikaru、Fujimoto Kazuhiro J.、Yanai Takeshi、B-umer Nils、Fern-ndez Gustavo、Miyasaka Hiroshi、Yamaguchi Shigehiro
    • Journal Title

      Journal of the American Chemical Society

      Volume: 144 Pages: 22479~22492

    • DOI

      10.1021/jacs.2c07299

    • Peer Reviewed
  • [Presentation] ニューラルネットワーク符号化波動関数計算の量子アルゴリズムの開発2023

    • Author(s)
      柳井毅
    • Organizer
      73.スーパーコンピュータワークショップ2022「複雑電子系の理論・計算科学」
    • Invited
  • [Presentation] Use of Boltzmann machine quantum state ansatz for molecular wave function solver2022

    • Author(s)
      柳井毅
    • Organizer
      World Association of Theoretical and Computational Chemists (WATOC)
    • Int'l Joint Research / Invited
  • [Presentation] 量子化学計算の大規模化・高精度化による挑戦2022

    • Author(s)
      柳井毅
    • Organizer
      俯瞰ワークショッフナノテクノロシー材料分野 区分別分科会
    • Invited

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Published: 2023-12-25  

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