Prof. Nakai gave an invited talk at Advanced Course of Social Service Creation (Tokyo Institute of Technology).
Dr. Seino will give a lecture on R&D support center
Dr. Seino will give a lecture on R&D support center.
Paper on Polaron Formation in Perovskite Solar Cell was selected as PCCP 2019 HOT Articlesf J. Chem. Theory Comput.
Paper on Polaron Formation in Perovskite Solar Cell was selected as “PCCP 2019 HOT Article”.
“Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite”
H. Uratani, C-P. Chou, H. Nakai, Phys. Chem. Chem. Phys., 22, 97-106 (2020). (PCCP 2019 HOT Article)
Review paper on Ubiquitous Proton was adopted in Cover Image of WIREs Comput. Mol. Sci.
A review paper on Ubiquitous Proton was adopted in “Cover Image” of WIREs Comput. Mol. Sci.
“Recent advances in quantum-mechanical molecular dynamics simulations of proton transfer mechanism in various water-based
environments”
Aditya W. Sakti Yoshifumi Nishimura Hiromi Nakai
WIREs Computational Molecular Science, Volume 10, Issue 1, e1459
First Published: 05 December 2019
Dr. Yoshikawa gave an invited talk at QIQB Symposium
Dr. Yoshikawa gave an invited talk at QIQB Symposium.
Our group member gave 4 poster presentations at Materials Research Meeting 2019 (MRM2019)
Our group member gave 4 poster presentations at Materials Research Meeting 2019 (MRM2019).
Date:December 10 ~ December 14, 2019
Place:yokohama-Symposia
poster
- ○Junichi Ono, Chien-Pin Chou, Hiromi Nakai, “Microscopic mechanism of diffusion processes in dilute electrolyte solutions for sodium-ion batteries”, F1-13-P17/Poster, 12/13 14:00-16:00.
- ○Aditya W. Sakti, Chien-Pin Chou, Hiromi Nakai, “Density-Functional Tight-Binding Study on Oxygen Vacancy Diffusion in Ceria Systems”, F2-11-P20/Poster, 12/11 11:30-13:00.
- ○Kyosuke Doi, Yuki Yamada, Masaki Okoshi, Junichi Ono, Chien-Pin Chou, Hiromi Nakai, Atsuo Yamada, “Reversible sodium metal electrodes: Is fluorine an essential interphasial component?”, Poster.
- ○Junji Seino, Ryo Kageyama, Mikito Fujinami, Yasuhiro Ikabata, Hiromi Nakai, “Machine-Learned Kinetic Energy Functional in Isolated Systems and its Combination with Orbital-Free Density Functional Theory”, Poster.
Dr. Seino gave a special lecture on “Relativistic Quantum Chemistry” at the 9th Quantum Chemistry School (IMS)
Dr. Seino gave a special lecture on “Relativistic Quantum Chemistry” at the 9th Quantum Chemistry School (IMS)
Dr. Ikabata gave an invited talk at The 5th International Conference on Molecular Simulation (ICMS2019)
Dr. Ikabata gave an invited talk at ICMS2019.
Date: November 3-6, 2019
Venue: Lotte Hotel Jeju, Korea
Authors: Yasuhiro Ikabata, Takuro Nudejima, Junji Seino, Takeshi Yoshikawa, Hiromi Nakai
Title: Machine-Learned Correlation Model for Accurate and Efficient Computation of Correlation Energy
Presentation: November 6, 11:00-11:20
Nana Komoto (M2) received the Poster Award at the APATCC 2019 Conference
Nana Komoto (M2) received the Poster Award at the APATCC 2019 Conference.
Author: Nana Komoto, Takeshi Yoshikawa, Junichi Ono, Yoshifumi Nishimura, Hiromi Nakai,
Title: “Practical excited-state simulation of thousands of atoms”
Our group member gave 1 oral and 3 poster presentations at CECAM-Workshop “Thinking outside the box – beyond machine learning for quantum chemistry”
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.