Dr. Ono gave an invited talk at the 57th Annual Meeting of the Biophysical Society of Japan

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Dr. Ono gave an invited talk at The 57th Annual Meeting of the Biophysical Society of Japan.

Date: September 24 (Tue) – 26 (Thu), 2019
Venue: Seagaia Convention Center, Miyazaki

Authors: Junichi Ono, Chika Okada, Yoshifumi Nishimura, Hiromi Nakai
Title: Clarification of proton transfer reactions in photoreceptive proteins using large-scale quantum molecular dynamics simulations
Symposium: Challenges to get insight into unsolved problems of dynamic response in proteins
Presentation: September

The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC 2019) にて、招待講演（4件）とポスター発表（7件）を行いました

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Our group member gave 4 oral and 7 poster presentations at the Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC 2019).

Date:September 30 ~ October 3, 2019
Place:Sydney, Australia

oral

  • ○Hiromi Nakai, “How Can Artificial Intelligence Help Quantum Chemists?”, invited talk.
  • ○Yasuhiro Ikabata, Takuro Nudejima, Junji Seino, Takeshi Yoshikawa, Hiromi Nakai, “Machine-learned electron correlation model for accurate reproduction of correlation energy at the basis-set limit”, IC065/Invited Communication, 10/3 12:10-12:20.
  • ○A. W. Sakti,C.-P. Chou and H. Nakai, “Density-Functional Tight-Binding Metadynamics Study of Oxy-Carbon Diffusion on (100)-γ-Al2O3 Surface”, Invited Communication.
  • ○Junichi Ono, Chika Okada, Yoshifumi Nishimura, Hiromi Nakai, “Large-scale quantum-mechanical molecular dynamics simulations for the long-distance proton transfer in bacteriorhodopsin”, IC027/Invited Communication, 10/01 17:10-17:20.

poster

  • ○Junji Seino, Ryo Kageyama, Mikito Fujinami, Yasuhiro Ikabata, Hiromi Nakai, “Semi-local machine-learned kinetic energy density functional for orbital-free density functional theory”, poster.
  • ○Takeshi Yoshikawa, Toshiki Doi, Hiromi Nakai, “Linear-scaling divide-and-conquer finite-temperature self-consistent field for static correlation systems”, poster.
  • ○C.-P. Chou, A. W. Sakti and H. Nakai, “Recent Development of Automatized Density-Functional Tight-Binding Parameterization for Metal-Containing Systems”, poster.
  • ○Mikito Fujinami, Hiroki Maekawara, Junji Seino, Hiromi Nakai, “Machine learning study for optimization of reaction conditions including discrete variables with small number of experiments”, poster.
  • ○Hiroki Uratani, Chien-Pin Chou, Hiromi Nakai, “Large-scale quantum-mechanical molecular dynamics simulations of polaron formation process in a lead halide perovskite material using divide-and-conquer type density-functional tight-binding method”, poster.
  • ○Mayu Inamori, Yasuhiro Ikabata, Takeshi Yoshikawa, Hiromi Nakai, “Key factor of S0/S1 minimum energy conical intersection”, poster.
  • ○Nana Komoto, Takeshi Yoshikawa, Junichi Ono, Yoshifumi Nishimura, Hiromi Nakai, “Practical excited-state simulation of thousands of atoms”, poster.

Paper on “experimental condition optimization by machine learning” was adopted in Cover Image of Chem. Lett.

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The paper of “experimental condition optimization by machine learning” jointly conducted with　Prof. Takeaki Iwamoto laboratory (Tohoku University) was adopted in Inside Cover Image of Chem. Lett.

“Virtual reaction condition optimization based on machine learning for a small number of experiments in high-dimensional continuous and discrete variables”
M. Fujinami, J. Seino, T. Nukazawa, S. Ishida, T. Iwamoto, H. Nakai, Chem. Lett., 48 (8), 961-964 (2019). (Editor’s Choice)

went to Kamikawa and Nagatoro (Saitama Prefecture) at a seminar camp

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Our group went to Kamikawa and Nagatoro (Saitama Prefecture) in a seminar camp from August 7th to 9th (2 nights).
The theme of this year’s seminar was “Approach to Many-body Problem by Neural Network”, and it was a full presentation by all M1 and B4 member.
As a recreation, we had a trail hike to Mt. Takarayama (Nagato, altitude ~ 500m), where everyone sweated.
We also enjoyed going downstream in Arawkawa Rive at Nagatoro.

Our group member gave 2 oral at international congress DFT2019 in Spain

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Our group member gave 2 oral at international congress DFT2019 in Spain.

Date: July 22-26, 2019
Place: Alicante, Spain

Oral

  • ○T. M. Maier, Y. Ikabata, H. Nakai, “Local Hybrid Functionals for Relativistic 1s Core Orbital Shifts”, 7/22 15:15-15:30.
  • ○Y. Ikabata, T. Nudejima, J. Seino, T. Yoshikawa, H. Nakai, “Machine-Learned Electron Correlation Model in the Form of Density Functional”, 7/22 16:15-16:30.

Prof. Nakai gave an invited talk at ISTCP-X (Norway)

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Prof. Nakai gave an invited talk at “Aspect of Heavy-Element Chemistry” session of 10th Triennial Congress of the International Society for Theoretical Chemical Physics (ISTCP-X).

Professor Nakai also served as the session chair for the large-scale session “Large-scale electronic structure models of materials”.

Two other presentations were given from our research group.

Invited Talk

  • H. Nakai, “Relativistic density functional theory with picture-change corrected electron density”, 2019/7/12 15:00-15:30.

Poster Presentation

  • ○T. M. Maier, Y. Ikabata, H. Nakai, “Relativistic 1s Core Orbital Shifts using Local Hybrid Functionals”.
  • ○H. Uratani, C.-P. Chou, H. Nakai, “Divide-and-conquer DFTB-MD simulations of polaron formation process in a lead halide perovskite material”.