Advancing Nonadiabatic Molecular Dynamics Simulations in Solids with E(3) Equivariant Deep Neural Hamiltonians

Name: Advancing Nonadiabatic Molecular Dynamics Simulations in Solids with E(3) Equivariant Deep Neural Hamiltonians
Creator: Gong, Xingao; Zhong, Yang; Lan, Zhenggang; Chu, WeiBin; Shang, Honghui; Prezhdo, Oleg. V.; Xiang, Hongjun; Tao, Zhi-Guo; Qin, Xinming; Zhang, Changwei
Published: 2025-02-28 00:00:00
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Figshare2025-02-28 更新2026-04-08 收录

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https://springernature.figshare.com/articles/dataset/Advancing_Nonadiabatic_Molecular_Dynamics_Simulations_in_Solids_with_E_3_Equivariant_Deep_Neural_Hamiltonians/26629405/1

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资源简介：

Code and Tutorial. Pretrained models that used in the manuscript. Raw data for the wavefunction plot.

提供机构：

Gong, Xingao; Zhong, Yang; Lan, Zhenggang; Chu, WeiBin; Shang, Honghui; Prezhdo, Oleg. V.; Xiang, Hongjun; Tao, Zhi-Guo; Qin, Xinming; Zhang, Changwei

创建时间：

2025-02-28