65th CEMS Colloquium

Title

Atomistic Modeling of Materials from First Principles

Abstract

　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)