Advancing nonadiabatic molecular dynamics simulations in solids with E(3) equivariant deep neural hamiltonians.

• Tác giả: Weibin Chu, Xin-Gao Gong, Zhenggang Lan, Oleg V Prezhdo, Xinming Qin, Honghui Shang, Zhi-Guo Tao, Hongjun Xiang, Changwei Zhang, Yang Zhong
• Ngôn ngữ: eng
• Ký hiệu phân loại: 620.1074 Engineering mechanics and materials
• Thông tin xuất bản: England : Nature communications , 2025
• Bộ sưu tập: NCBI
• ID: 682079

Tóm tắt

Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N