65th CEMS Colloquium

講演者

常行 真司 (東京大学 教授)

日程

2018年10月31日(水) 17:30~18:30

開催場所

理化学研究所 大河内ホール

講演タイトル

第一原理に基づく物質の原子論的シミュレーション

講演概要

 First-principles electronic structure calculation based on density functional theory (DFT) has been applied to the investigation of electronic and structural properties of materials. Although its success is so impressive, the first-principles calculation has severe limitations in the research of the structure and dynamical properties of materials. In this presentation, I will review our recent trials to overcome some of these limitations; anharmonic phonon properties [1], non-thermal laser ablation by laser irradiation [2], and a kind of data assimilation for crystal structure prediction [3].

[1] T. Tadano and S. Tsuneyuki, Phys. Rev. B 92, 054301 (2015); J. Phys. Soc. Japan 87, 041015 (2018); Phys. Rev. Lett. 120, 105901 (2018).
[2] Y. Tanaka and S. Tsuneyuki, App. Phys. Exp. 11, 046701 (2018).
[3] N. Tsujimoto, D. Adachi, R. Akashi, S. Todo, and S. Tsuneyuki, Phys. Rev. Materials 2, 053801 (2018)