Our group member gave 1 oral and 3 poster presentations at CECAM-Workshop “Thinking outside the box – beyond machine learning for quantum chemistry”.

Date: October 7-11, 2019
Place: Bremen, Germany

Invited Talk

• ○Hiromi Nakai, “Semi‐local machine-learned kinetic energy density functional with third-order gradients of electron density”, invited talk.

Poster Presentation

• Aditya Sakti, ○Chien-Pin Chou, Hiromi Nakai, “Density-Functional Tight-Binding Metadynamics Study of Oxy-Carbon Diffusion on (100)-γ-Al2O3 Surface”, poster.
• ○Junichi Ono, Chien-Pin Chou, Hiromi Nakai, “Long-time quantum molecular dynamics simulations based on divide-and-conquer density-functional tight-binding method for sodium-ion transport in electrolyte solutions”, poster.
• ○Yoshifumi Nishimura, Hiromi Nakai, “Hierarchical parallelization of DFTB simulations with DCDFTBMD”, poster.

Dr. Yoshikawa gave an invited talk at the 8th ADAC Workshop.

Date: October 30-31, 2019
Venue: University of Tokyo, Kashiwa, Japan

Author: Takeshi Yoshikawa
Title: GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding

A link was established from JSTC HP to the Nakai Group’s HP.

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

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.