A deep potential model with long-range electrostatic interactions
数学公众报告（120周年校庆系列第6场）
报告题目(Title)：A deep potential model with long-range electrostatic interactions
报告人(Speaker)：王涵（北京应用物理与计算数学研究所）
地点(Place)：后主楼1124
时间(Time)：2021年12月24日14:00-15:00
邀请人(Inviter)：陈华杰
报告摘要
It is challenging to model the long-range electrostatic interaction by a machine learning potential energy model. In this talk, we propose the Deep Potential Long-Range (DPLR) model, which approximates the electrostatic interaction between the ions and valence electrons by that of spherical Gaussian changes located at the ions and Wannier centroids. We prove that the error introduced by this approximation is short-ranged, thus can be recovered by a standard short-range deep potential model. In systems where electrostatics plays a crucial role, the accuracy and predictive power are substantially improved by the explicit modeling of long-range interaction in DPLR. We illustrate the approach with three examples, the potential energy profile of the water dimer, the free energy of interaction of a water molecule with a liquid water slab, and the phonon dispersion curves of the NaCl crystal.
