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Updated: Mar 30, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation

Likai Du1,2,3, Zhenggang Lan1,2,3

  • 1Key Laboratory of Biobased Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences , Qingdao, 266101 Shandong, People's Republic of China.

Journal of Chemical Theory and Computation
|November 18, 2015
PubMed
Summary

We introduce JADE, a new software package for on-the-fly nonadiabatic dynamics simulations. JADE enables detailed studies of ultrafast photochemical processes in complex molecules using surface-hopping methods.

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