Category Archives: Conference/talks

Prof. Nakai will give a lecture at Computational Materials Science Seminar

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The Computational Materials Science Seminar (Chemical Materials 1st Series) will be held online from May 11th to June 23rd, 2022, sponsored by Kagami Memorial Research Institute for Materials Science and Technology of Waseda University.

Four lecturers including Prof. Nakai, Dr. Tateyama, Prof. Okazaki, and Associate Prof. Seino will share lectures on quantum chemistry calculation, first-principles calculation, molecular dynamics calculation, and materials informatics, respectively.

Prof. Nakai, Dr. Nishimura, Dr. Seino and Dr. Ikabata will give lectures at Pacifichem2021

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Prof. Nakai, Dr. Nishimura, Dr. Seino, and Dr. Ikabata will give lectures at Pacifichem2021.

Date: 2021/12/16～12/21
Place: Online

Contents

  • ○Hiromi Nakai, Stacey Wetmore, Leo Radom, David Charles Sherrill, Peter Schwerdtfeger, Ming Wah Wong, Kwang S. Kim, Alejandro Toro-Labbe (Organiser (#198) Synergism).
  • ○Hiromi Nakai, “Grid-to-grid type machine-learned quantum chemistry” (Invited Talk (#49) ML).
  • ○Hiromi Nakai, “Recent developments in DCDFTBMD program” (Invited Talk (#204) Morokuma).
  • ○Yoshifumi Nishimura, Takeshi Yoshikawa, Hiromi Nakai, “Recent developments in divide-and-conquer density functional tight-binding method” (Invited Talk (#206) QMD).
  • ○Junji Seino, Mikito Fujinami, Yasuhiro Ikabata, Hiromi Nakai, “AI-assisted orbital-free density functional theory calculation” (Invited Talk (#48) AI).
  • ○Yasuhiro Ikabata, Toni M. Maier, Junji Seino, Hiromi Nakai, “Picture-change-corrected relativistic density functional theory based on transformation of density operator and density matrix” (Contributed Talk (#214) ).

Our group member gave 3 oral and 3 poster presentations at the 23rd annual meeting of theoretical chemistry

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Our group member gave 3 oral and 3 poster presentations at the 23rd annual meeting of theoretical chemistry.

Date: May 13-15, 2021
Place: Online

Presentation

  • ○小野純一，中井浩巳，”SARS-CoV-2メインプロテアーゼのプロトン化状態に関する量子分子動力学シミュレーション”(口頭，1L02，5/13 9:20-9:40).
  • ○藤澤遼, 五十幡康弘, 藤波美起登, 清野淳司, 中井浩巳，”k最近傍法とアンサンブル学習を用いた機械学習型電子相関モデルの適用領域判定手法”(ポスター，1P19，5/13 13:10-14:40).
  • ○西村好史，中井浩巳，”富岳での大規模計算に向けた量子分子動力学シミュレーションプログラムDCDFTBMDの高度化”(ポスター，1P20，5/13 13:10-14:40).
  • ○吉川武司，五十幡康弘，中井浩巳，小川賢太郎，坂田健，”スピン反転法に基づく凍結軌道解析を用いたS0/S1円錐交差構造の理論的解明”(ポスター，2P18，5/14 13:10-14:40).
  • ○浦谷浩輝、森岡俊貴、吉川武司、中井浩巳，”分割統治型励起状態計算に基づく非断熱分子動力学法：凝縮系における無輻射失活過程への展開”(口頭，3L18，5/15 16:10-16:30).
  • ○中井 浩巳，西村 好史，吉川 武司，浦谷 浩輝，五十幡 康弘，河本 奈々，稲森 真由，”DCDFTBMDプログラムによる励起状態ダイナミクス研究への展開”(口頭，3L19，5/15 16:30-16:50).