[G] 計算材料科学・データ科学

13:45 〜 14:00

[206] 局所電荷平衡に基づくスピン対応型機械学習ポテンシャルの構築

*劉 玉璽¹、澁田 靖²、佐藤 龍平² (1. 東大工（院生）、2. 東大工)

キーワード：

Machine-learning potential、Charge equilibration

A new machine-learning potential based on charge equilibration via Lagrange multiplier method was developed to efficiently handle spin-effect in many-body atomic environment