Advancing nonadiabatic molecular dynamics simulations in solids with E(3) equivariant deep neural hamiltonians
利用 E(3) 等变深度神经哈密顿量推进固体中的非绝热分子动力学模拟
期刊:Nature Communications
影响因子:15.7
doi:10.1038/s41467-025-57328-1
Zhang, Changwei; Zhong, Yang; Tao, Zhi-Guo; Qin, Xinming; Shang, Honghui; Lan, Zhenggang; Prezhdo, Oleg V; Gong, Xin-Gao; Chu, Weibin; Xiang, Hongjun