[G] Computational Science and Data Science

1:45 PM - 2:00 PM JST(4:45 AM - 5:00 AM UTC)

[206] Spin-aware machine-learning potential based on local charge density equilibration

*YUXI LIU¹, Yasushi Shibuta², Ryuhei Sato² (1. The University of Tokyo, School of Engineering (graduate student), 2. The University of Tokyo, School of Engineering)

Keywords:

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