第一原理計算と機械学習に基づく衝撃圧縮挙動の分子動力学計算

抄録

Artificial neural network (ANN) potential, which is an interatomic potential constructed by machine-leaning, attracts attention as a promising method to achieve extra-large-scale molecular dynamics (MD) simulation with first-principles accuracy. Application of this ANN-MD to far-from-equilibrium phenomena is very important in not only materials science but also high-pressure research field. In this article, a research example of ANN-MD simulation for elastic- and plastic-shock compression behavior in crystalline silica was described.