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posted on 2024-11-19, 13:05 authored by Jianhang Xu, Ruiyi Zhou, Tao Li, Sharon Hammes-Schiffer, Yosuke Kanai
the validation of the implementation of RT-NEO-TDDFT Ehrenfest dynamics in the FHI-aims code, another comparison of the trajectories and conserved quantities among the TPB approaches, and the results of the simulation for the oHBA molecule solvated by liquid water using the original TPB approach and using conventional RT-TDDFT Ehrenfest dynamics.

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    Journal of Chemical Physics

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    Keywords

    Nuclear-Electronic OrbitalReal-time time-dependent Density functional theoryEhrenfest dynamics

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