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Nonadiabatic Dynamics

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2 results in Keywords: Nonadiabatic Dynamics

Theoretical and Computational Chemistry

The Development of the QM/MM Interface and Its Application for the on-the-fly QM/MM Nonadiabatic Dynamics in JADE Package: Theory, Implementation and Applications

Haiyi Huang, Jiawei Peng, Feng Long Gu, Zhenggang Lan, Chao Xu

Version 1 posted 18 March 2024

278

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Theoretical and Computational Chemistry

Consistent Construction of Density Matrix from Surface Hopping Trajectories

Jiabo Xu, Zhecun Shi, Linjun Wang

Version 1 posted 09 February 2024

210

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