Author

Yunzhe Jia

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Preprint Sep 2026

Accelerating dynamic simulations of photoexcited materials and their evolution by electron-informed machine learning

Nonadiabatic coupled electron-nuclear dynamics upon electronic excitation underpin the microscopic mechanism and rational modulation of diverse photoinduced functional phenomena in materials, yet their direct first-principles simulations remain computationally demanding. Here we develop a framework for nonadiabatic exc...

Yunzhe Jia, Fan-Kai Xie, Yunfei Bai et al. · 0 citations

Preprint Aug 2026

Scalable photoexcitation-induced molecular dynamics with machine-learned Hamiltonians

Time-dependent ab-initio propagation with electronic machine learning is introduced, a framework that explicitly incorporates electronic evolution into scalable simulations of photoexcitation-induced lattice dynamics and captures coherent phonon dynamics together with their dependence on excitation conditions.

Leyu Cai, Yunzhe Jia, Da-Qiang Chen et al. · 0 citations