Full-scale ab initio simulations of laser-driven atomistic dynamics

作     者：Qiyu Zeng Bo Chen Shen Zhang Dongdong Kang Han Wang Xiaoxiang Yu Jiayu Dai 

作者机构：College of ScienceNational University of Defense Technology410073 ChangshaHunanChina Hunan Key Laboratory of Extreme Matter and ApplicationsNational University of Defense Technology410073 ChangshaChina Laboratory of Computational PhysicsInstitute of Applied Physics and Computational Mathematics100088 BeijingChina 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2023年第9卷第1期

页      面：190-196页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

基　　金：supported by the National Natural Science Foundation of China under Grant Nos.11874424,11904401,12104507,12304307 the Science and Technology Innovation Program of Hunan Province under Grant No.2021RC4026 

主　　题：dynamics excited bridging 

摘      要：The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme *** the laboratory,the intense laser produces transient nature and complexity with highly nonequilibrium states,making it extremely difficult and interesting for both experimental measurements and theoretical *** the inclusion of laser-excited states,we extend an ab initio method into the direct simulations of whole laser-driven microscopic dynamics from solid to *** construct the framework of combining the electron-temperature-dependent deep neural-network potential energy surface with a hybrid atomistic-continuum approach,controlling non-adiabatic energy exchange and atomistic dynamics,which enables consistent interpretation of experimental *** large-scale ab initio simulations,we demonstrate that the nonthermal effects introduced by hot electrons play a dominant role in modulating the lattice dynamics,thermodynamic pathway,and structural *** highlight that the present work provides a path to realistic computational studies of laser-driven processes,thus bridging the gap between experiments and simulations.