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pro vyhledávání: '"Qing, Xinming"'
Autor:
Zhang, Changwei, Zhong, Yang, Tao, Zhi-Guo, Qing, Xinming, Shang, Honghui, Lan, Zhenggang, Prezhdo, Oleg V., Gong, Xin-Gao, Chu, Weibin, Xiang, Hongjun
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$^2$AMD which employs an E(3)-equivariant deep neural Hamiltonian
Externí odkaz:
http://arxiv.org/abs/2408.06654