1 Undergraduate student, 5 master’s students, and 1 assistant professor left Nakai’s Research Group at the end of 2018 academic year.
A review paper in Japanese on DCDFTBMD, large-scale quantum molecular dynamics simulation software, was published in J. Comput. Chem. Japan.
“Release of DCDFTBMD Program”
Yoshifumi NISHIMURA, Takeshi YOSHIKAWA, and Hiromi NAKAI, J. Comput. Chem. Japan
Our group member gave 1 invited talk, 3 oral presentations, and 2 poster presentations at the 99th Spring Meeting of Chemical Society of Japan (CSJ).
A paper on DC-TDDFTB-MD was adopted in “Cover Image” of J. Chem. Theory Comput.
“Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method”
Nana Komoto, Takeshi Yoshikawa, Junichi Ono, Yoshifumi Nishimura, and Hiromi Nakai, J. Chem. Theory Comput.
A short-term international student from Thailand came to Japan and started research activities for about one month.
Mr. Phujinn Honorio
Project at Prof.Nakai’s lab: Research training using DC-DFTB simulations
Period: March 10 – April 13, 2019
Advisor in Thailand: Asst. Prof. Dr. Pachreenart Saparpakorn
Department of Chemistry, Faculty of Science, Kasetsart University
Mr. Ryo Kageyama (M2) received the Sekine Yoshiro Award for honoring Master’s thesis.
A review paper on DCDFTBMD, large-scale quantum molecular dynamics simulation software, was published in J. Comput. Chem.
“DCDFTBMD: Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations”
Yoshifumi Nishimura Hiromi Nakai, J. Comput. Chem.